Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5500. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_ CT_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ----------- EX3_ CT_IRC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.35912 0.35912 0. C 0.35911 -2.02827 0.72744 C -0.88688 -2.32486 0.12997 C -1.94955 -1.50717 0.06766 C -1.9496 -0.16204 0.65951 C -0.88694 0.65567 0.59734 C 1.4977 0.40856 -0.49764 C 1.49768 -2.07764 1.2251 H -0.92376 -3.33198 -0.31547 H -2.87192 -1.80534 -0.43513 H -2.87204 0.13611 1.16219 H -0.92388 1.66278 1.04281 H 2.11376 0.8776 -1.23089 H 2.11381 -2.5465 1.95838 S 2.79092 -0.83456 0.36359 O 3.4903 -1.56905 -0.65848 O 3.49059 -0.10027 1.3856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359116 0.359116 0.000000 2 6 0 0.359111 -2.028270 0.727439 3 6 0 -0.886885 -2.324860 0.129967 4 6 0 -1.949548 -1.507167 0.067660 5 6 0 -1.949601 -0.162038 0.659513 6 6 0 -0.886941 0.655670 0.597342 7 6 0 1.497697 0.408558 -0.497642 8 6 0 1.497676 -2.077636 1.225096 9 1 0 -0.923761 -3.331981 -0.315474 10 1 0 -2.871919 -1.805342 -0.435129 11 1 0 -2.872037 0.136109 1.162190 12 1 0 -0.923884 1.662778 1.042810 13 1 0 2.113758 0.877598 -1.230886 14 1 0 2.113810 -2.546503 1.958380 15 16 0 2.790915 -0.834560 0.363591 16 8 0 3.490300 -1.569054 -0.658477 17 8 0 3.490591 -0.100269 1.385604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.495752 0.000000 3 C 2.961948 1.413310 0.000000 4 C 2.969431 2.456983 1.342295 0.000000 5 C 2.456976 2.969442 2.467303 1.469579 0.000000 6 C 1.413301 2.961943 3.016952 2.467298 1.342296 7 C 1.243567 2.955560 3.681263 3.984102 3.680822 8 C 2.955493 1.243555 2.635632 3.680821 3.984108 9 H 3.920395 2.105491 1.101849 2.128139 3.471525 10 H 3.913285 3.441049 2.128284 1.092004 2.179303 11 H 3.441042 3.913293 3.326061 2.179298 1.092000 12 H 2.105487 3.920379 4.090954 3.471521 2.128137 13 H 2.205147 3.918915 4.594727 4.887104 4.600580 14 H 3.918779 2.205164 3.520851 4.600643 4.887130 15 S 2.733259 2.733313 3.975146 4.797079 4.797119 16 O 3.735739 3.454850 4.511389 5.488447 5.771422 17 O 3.455006 3.735845 5.068306 5.771607 5.488781 6 7 8 9 10 6 C 0.000000 7 C 2.635631 0.000000 8 C 3.681227 3.024729 0.000000 9 H 4.090959 4.459627 3.132107 0.000000 10 H 3.326066 4.898858 4.682291 2.477956 0.000000 11 H 2.128286 4.682291 4.898879 4.243456 2.514092 12 H 1.101850 3.132110 4.459583 5.176152 4.243466 13 H 3.520776 1.066385 3.891634 5.271153 5.717375 14 H 4.594654 3.891532 1.066378 3.874819 5.579937 15 S 3.975179 1.989844 1.989949 4.527368 5.800695 16 O 5.068206 2.811989 2.788737 4.765448 6.370522 17 O 4.511717 2.788754 2.812019 5.729235 6.834023 11 12 13 14 15 11 H 0.000000 12 H 2.477957 0.000000 13 H 5.579854 3.874722 0.000000 14 H 5.717429 5.271044 4.679304 0.000000 15 S 5.800774 4.527446 2.435648 2.435687 0.000000 16 O 6.833867 5.729235 2.865070 3.114173 1.439876 17 O 6.370936 4.765861 3.114147 2.864901 1.439875 16 17 16 O 0.000000 17 O 2.517061 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1214357 0.7058812 0.6134112 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.678630946629 0.678630927732 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.678621497998 -3.832874785753 1.374660488380 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 -1.675969704673 -4.393348659506 0.245602036313 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 -3.684111746223 -2.848132828728 0.127858870151 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 -3.684211901708 -0.306207405326 1.246298951078 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.676075529336 1.239036771344 1.128812787670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 2.830237216736 0.772062767194 -0.940407092221 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 2.830197532487 -3.926163006029 2.315095926494 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.745655245549 -6.296531532184 -0.596159462046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -5.427140329139 -3.411601918402 -0.822274642476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -5.427363316823 0.257208772015 2.196220814378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.745887681863 3.142195077582 1.970625308634 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 3.994423787888 1.658419912563 -2.326037440803 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 3.994522053647 -4.812193228777 3.700801864121 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 5.274065066854 -1.577089803667 0.687087414382 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 6.595711178303 -2.965082309914 -1.244341194804 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 6.596261088607 -0.189480911824 2.618412088631 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 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.0873555445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168685297058 A.U. after 28 cycles NFock= 27 Conv=0.58D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.50D-02 Max=1.26D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.93D-03 Max=6.90D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.81D-03 Max=2.96D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=5.06D-04 Max=7.28D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.35D-04 Max=1.24D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.92D-05 Max=3.75D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=9.69D-06 Max=1.30D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.22D-06 Max=2.78D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=5.13D-07 Max=6.19D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 49 RMS=1.18D-07 Max=8.99D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 20 RMS=3.21D-08 Max=2.86D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=7.76D-09 Max=7.31D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16752 -1.08528 -1.06181 -1.01265 -1.01119 Alpha occ. eigenvalues -- -0.96297 -0.86749 -0.78231 -0.74743 -0.69363 Alpha occ. eigenvalues -- -0.66262 -0.63914 -0.59972 -0.58119 -0.55596 Alpha occ. eigenvalues -- -0.55162 -0.53401 -0.52755 -0.48953 -0.47271 Alpha occ. eigenvalues -- -0.45816 -0.43537 -0.42928 -0.42249 -0.41072 Alpha occ. eigenvalues -- -0.39420 -0.39188 -0.28908 Alpha virt. eigenvalues -- -0.06806 -0.00664 0.00526 0.01372 0.03274 Alpha virt. eigenvalues -- 0.05341 0.07920 0.08575 0.11162 0.12154 Alpha virt. eigenvalues -- 0.13679 0.14575 0.16715 0.17395 0.18466 Alpha virt. eigenvalues -- 0.19053 0.19483 0.19600 0.20048 0.20216 Alpha virt. eigenvalues -- 0.21672 0.21710 0.29170 0.29291 0.29813 Alpha virt. eigenvalues -- 0.30813 0.33714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16752 -1.08528 -1.06181 -1.01265 -1.01119 1 1 C 1S 0.04764 0.24741 0.02884 0.36328 -0.37359 2 1PX 0.04280 -0.08292 0.00776 0.18135 0.02262 3 1PY -0.01116 -0.01136 0.00710 -0.00585 -0.05908 4 1PZ -0.00445 0.03663 0.00620 -0.05663 -0.00843 5 2 C 1S 0.04764 0.24746 -0.02885 0.36524 0.37171 6 1PX 0.04280 -0.08291 -0.00779 0.18127 -0.02353 7 1PY 0.01116 0.01135 0.00709 0.00555 -0.05911 8 1PZ 0.00445 -0.03665 0.00619 0.05661 -0.00873 9 3 C 1S -0.00062 0.39146 -0.01840 -0.02492 0.41044 10 1PX 0.00834 -0.04670 -0.00590 0.14680 0.02223 11 1PY 0.00107 0.11365 -0.00019 -0.03667 0.01671 12 1PZ 0.00123 0.02300 -0.00146 0.03458 0.02562 13 4 C 1S -0.00525 0.43919 -0.00625 -0.22315 0.20265 14 1PX 0.00031 0.11038 -0.00379 0.00925 0.08971 15 1PY 0.00036 0.03539 0.00474 -0.03356 -0.14539 16 1PZ -0.00031 0.04583 0.00022 -0.01500 -0.01107 17 5 C 1S -0.00525 0.43916 0.00631 -0.22413 -0.20156 18 1PX 0.00031 0.11038 0.00379 0.00880 -0.08977 19 1PY -0.00037 -0.03541 0.00474 0.03285 -0.14556 20 1PZ 0.00031 -0.04582 0.00022 0.01495 -0.01115 21 6 C 1S -0.00062 0.39141 0.01844 -0.02697 -0.41036 22 1PX 0.00834 -0.04669 0.00588 0.14665 -0.02298 23 1PY -0.00107 -0.11364 -0.00021 0.03675 0.01653 24 1PZ -0.00123 -0.02300 -0.00146 -0.03443 0.02579 25 7 C 1S 0.11515 0.09447 0.01727 0.40222 -0.23988 26 1PX 0.03985 -0.06859 -0.00951 -0.13356 0.11548 27 1PY -0.04003 -0.01041 0.01379 -0.02156 -0.01685 28 1PZ 0.03059 0.03184 0.02645 0.07182 -0.04558 29 8 C 1S 0.11514 0.09450 -0.01729 0.40350 0.23779 30 1PX 0.03984 -0.06860 0.00952 -0.13418 -0.11480 31 1PY 0.04002 0.01041 0.01378 0.02146 -0.01697 32 1PZ -0.03060 -0.03186 0.02645 -0.07206 -0.04521 33 9 H 1S -0.00016 0.12536 -0.00784 -0.00173 0.17055 34 10 H 1S -0.00218 0.14406 -0.00206 -0.09558 0.07714 35 11 H 1S -0.00218 0.14405 0.00208 -0.09595 -0.07666 36 12 H 1S -0.00016 0.12534 0.00785 -0.00258 -0.17056 37 13 H 1S 0.05180 0.01862 -0.00160 0.12651 -0.07462 38 14 H 1S 0.05180 0.01862 0.00159 0.12691 0.07396 39 15 S 1S 0.64297 0.00360 0.00000 0.03780 -0.00011 40 1PX 0.18920 -0.04184 0.00006 -0.19553 0.00051 41 1PY -0.00003 -0.00001 0.27583 -0.00007 -0.03686 42 1PZ -0.00001 -0.00001 0.37758 0.00016 0.05306 43 1D 0 0.03025 -0.00317 -0.00001 -0.01560 0.00004 44 1D+1 0.00001 0.00000 0.07994 0.00000 0.00093 45 1D-1 0.07163 -0.00440 -0.00001 -0.02977 0.00008 46 1D+2 -0.00454 0.00160 0.00002 0.00412 -0.00001 47 1D-2 0.00000 0.00000 0.05651 0.00003 0.01181 48 16 O 1S 0.42076 -0.02463 -0.58754 -0.14594 -0.03681 49 1PX -0.11010 -0.00167 0.12111 -0.01292 0.00545 50 1PY 0.14159 -0.00594 -0.08858 -0.02729 -0.01496 51 1PZ 0.19683 -0.00800 -0.12404 -0.03704 0.00030 52 17 O 1S 0.42076 -0.02467 0.58755 -0.14569 0.03757 53 1PX -0.11015 -0.00166 -0.12115 -0.01295 -0.00539 54 1PY -0.14156 0.00595 -0.08855 0.02720 -0.01510 55 1PZ -0.19682 0.00801 -0.12403 0.03703 0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -0.96297 -0.86749 -0.78231 -0.74743 -0.69363 1 1 C 1S 0.22274 -0.14478 0.22070 -0.16439 -0.13680 2 1PX 0.23534 0.21702 -0.18136 -0.05959 0.09437 3 1PY 0.00896 -0.05390 0.06043 -0.00208 0.13559 4 1PZ -0.11467 -0.10446 0.09331 0.07190 -0.08322 5 2 C 1S -0.22270 -0.14477 -0.22066 -0.16440 -0.13678 6 1PX -0.23529 0.21705 0.18137 -0.05954 0.09435 7 1PY 0.00895 0.05391 0.06043 0.00207 -0.13559 8 1PZ -0.11466 0.10450 0.09333 -0.07188 0.08322 9 3 C 1S 0.25749 -0.27971 -0.08020 0.14993 0.11655 10 1PX -0.12848 -0.17344 -0.30362 -0.07371 -0.16448 11 1PY 0.02446 0.08369 0.06194 -0.07394 -0.21739 12 1PZ -0.04309 -0.02148 -0.09973 -0.07368 -0.11661 13 4 C 1S 0.22011 0.30014 0.27523 -0.07098 -0.01146 14 1PX 0.06045 -0.17418 -0.05414 0.09717 -0.05353 15 1PY -0.14500 0.16846 -0.13917 -0.15148 -0.22051 16 1PZ -0.03317 0.02947 -0.10157 -0.04205 -0.09125 17 5 C 1S -0.22013 0.30014 -0.27525 -0.07102 -0.01143 18 1PX -0.06045 -0.17416 0.05415 0.09717 -0.05355 19 1PY -0.14500 -0.16846 -0.13915 0.15146 0.22053 20 1PZ -0.03317 -0.02949 -0.10155 0.04205 0.09126 21 6 C 1S -0.25750 -0.27969 0.08019 0.14995 0.11653 22 1PX 0.12850 -0.17343 0.30364 -0.07367 -0.16452 23 1PY 0.02446 -0.08369 0.06195 0.07394 0.21736 24 1PZ -0.04308 0.02146 -0.09969 0.07366 0.11660 25 7 C 1S 0.39606 0.20066 -0.22517 0.01544 0.19478 26 1PX -0.08910 0.06985 -0.16131 0.23715 0.09373 27 1PY 0.01103 -0.02716 -0.00190 -0.06316 0.16360 28 1PZ 0.02662 -0.02087 0.09102 -0.01129 -0.15844 29 8 C 1S -0.39597 0.20071 0.22519 0.01550 0.19478 30 1PX 0.08910 0.06983 0.16127 0.23716 0.09374 31 1PY 0.01104 0.02715 -0.00190 0.06314 -0.16358 32 1PZ 0.02661 0.02087 0.09103 0.01131 0.15845 33 9 H 1S 0.11084 -0.15524 -0.04019 0.12582 0.20816 34 10 H 1S 0.09948 0.18411 0.19978 -0.04716 0.08549 35 11 H 1S -0.09949 0.18410 -0.19979 -0.04719 0.08551 36 12 H 1S -0.11085 -0.15523 0.04019 0.12583 0.20813 37 13 H 1S 0.15597 0.11439 -0.19551 0.07312 0.23236 38 14 H 1S -0.15593 0.11442 0.19552 0.07319 0.23235 39 15 S 1S 0.00003 0.11214 -0.00005 0.41319 -0.21456 40 1PX -0.00004 -0.13308 0.00002 -0.15776 0.02586 41 1PY 0.10550 0.00001 -0.14173 0.00001 0.00000 42 1PZ -0.08109 0.00001 0.10652 0.00002 0.00000 43 1D 0 0.00000 -0.00830 0.00000 -0.00628 0.00212 44 1D+1 0.00828 0.00000 -0.01155 0.00000 0.00000 45 1D-1 0.00000 -0.02526 0.00000 -0.03021 -0.01096 46 1D+2 0.00000 -0.00086 0.00000 -0.00652 -0.00667 47 1D-2 -0.01723 0.00000 0.00947 0.00000 0.00000 48 16 O 1S 0.01228 -0.13686 0.01369 -0.40843 0.19758 49 1PX -0.00080 -0.03192 0.00312 -0.12804 0.07160 50 1PY 0.02706 -0.00165 -0.05409 0.08511 -0.06875 51 1PZ -0.01652 -0.00351 0.03957 0.11616 -0.10044 52 17 O 1S -0.01234 -0.13686 -0.01361 -0.40843 0.19757 53 1PX 0.00079 -0.03192 -0.00310 -0.12808 0.07162 54 1PY 0.02707 0.00165 -0.05408 -0.08508 0.06873 55 1PZ -0.01651 0.00352 0.03959 -0.11614 0.10043 11 12 13 14 15 O O O O O Eigenvalues -- -0.66262 -0.63914 -0.59972 -0.58119 -0.55596 1 1 C 1S 0.13738 -0.07849 0.06185 -0.06209 0.01777 2 1PX 0.17085 -0.09546 -0.22591 0.17249 0.11069 3 1PY -0.05677 -0.06127 0.18911 0.10781 0.06140 4 1PZ -0.10572 -0.03739 0.01787 0.05890 -0.20142 5 2 C 1S -0.13737 -0.07846 0.06185 0.06210 0.01775 6 1PX -0.17085 -0.09546 -0.22590 -0.17250 0.11071 7 1PY -0.05676 0.06128 -0.18911 0.10780 -0.06135 8 1PZ -0.10574 0.03741 -0.01788 0.05888 0.20138 9 3 C 1S 0.15267 0.00912 -0.01210 -0.00131 -0.01665 10 1PX 0.09815 -0.05595 0.27689 -0.05092 -0.19259 11 1PY -0.13520 0.27000 -0.09522 0.39054 0.05654 12 1PZ -0.01455 0.07554 0.13857 0.25662 0.01388 13 4 C 1S -0.17554 -0.02408 0.01460 0.05773 0.00766 14 1PX 0.09916 0.36082 -0.20321 0.19247 0.12617 15 1PY 0.05456 0.08019 0.23466 -0.07425 -0.13106 16 1PZ 0.08919 0.11169 0.07892 0.19539 -0.00314 17 5 C 1S 0.17554 -0.02411 0.01458 -0.05773 0.00769 18 1PX -0.09914 0.36082 -0.20317 -0.19254 0.12611 19 1PY 0.05451 -0.08019 -0.23467 -0.07423 0.13107 20 1PZ 0.08915 -0.11164 -0.07896 0.19539 0.00318 21 6 C 1S -0.15267 0.00913 -0.01210 0.00131 -0.01668 22 1PX -0.09813 -0.05592 0.27689 0.05089 -0.19256 23 1PY -0.13525 -0.26994 0.09522 0.39056 -0.05654 24 1PZ -0.01458 -0.07552 -0.13854 0.25663 -0.01394 25 7 C 1S -0.09069 0.11776 0.02148 -0.00147 -0.01004 26 1PX -0.34931 0.17233 0.11140 -0.04269 -0.25156 27 1PY -0.06845 0.05284 0.21670 0.05759 0.12782 28 1PZ 0.16210 -0.19269 -0.19319 0.10955 -0.07173 29 8 C 1S 0.09071 0.11776 0.02149 0.00146 -0.01005 30 1PX 0.34934 0.17229 0.11143 0.04268 -0.25153 31 1PY -0.06841 -0.05280 -0.21667 0.05760 -0.12774 32 1PZ 0.16211 0.19270 0.19320 0.10954 0.07163 33 9 H 1S 0.15395 -0.17339 0.01136 -0.31789 -0.04686 34 10 H 1S -0.17465 -0.26168 0.05919 -0.12952 -0.04767 35 11 H 1S 0.17462 -0.26167 0.05916 0.12956 -0.04761 36 12 H 1S -0.15398 -0.17334 0.01135 0.31791 -0.04688 37 13 H 1S -0.25897 0.21897 0.19911 -0.05332 -0.03589 38 14 H 1S 0.25899 0.21895 0.19910 0.05331 -0.03598 39 15 S 1S -0.00001 -0.08397 0.00924 0.00000 -0.04081 40 1PX -0.00002 -0.02471 0.19686 0.00001 0.41773 41 1PY -0.19678 0.00003 -0.00001 -0.02004 -0.00011 42 1PZ 0.15742 -0.00001 -0.00001 0.06701 -0.00001 43 1D 0 0.00000 0.00423 0.00250 0.00000 -0.02009 44 1D+1 -0.00380 0.00000 0.00000 -0.00048 -0.00001 45 1D-1 0.00000 -0.01867 -0.00195 0.00000 0.01151 46 1D+2 0.00000 -0.00679 0.00085 0.00000 0.04209 47 1D-2 -0.00240 0.00000 0.00000 -0.00445 -0.00001 48 16 O 1S 0.01848 0.08287 -0.12030 0.04241 -0.18001 49 1PX 0.01129 0.02727 0.04543 0.04062 0.18181 50 1PY -0.11666 -0.04038 0.09572 -0.05003 0.20414 51 1PZ 0.07874 -0.06985 0.12501 0.00195 0.28677 52 17 O 1S -0.01848 0.08286 -0.12032 -0.04243 -0.17996 53 1PX -0.01131 0.02728 0.04538 -0.04063 0.18177 54 1PY -0.11666 0.04040 -0.09572 -0.05003 -0.20423 55 1PZ 0.07875 0.06983 -0.12504 0.00194 -0.28671 16 17 18 19 20 O O O O O Eigenvalues -- -0.55162 -0.53401 -0.52755 -0.48953 -0.47271 1 1 C 1S 0.06062 0.06175 0.07901 -0.09788 -0.01823 2 1PX 0.00308 -0.08357 -0.21285 0.19854 0.11509 3 1PY -0.06766 -0.00681 0.09284 0.15497 -0.02220 4 1PZ 0.19813 0.04682 0.06807 0.02810 0.23540 5 2 C 1S -0.06059 -0.06176 -0.07902 -0.09787 0.01823 6 1PX -0.00307 0.08354 0.21284 0.19852 -0.11512 7 1PY -0.06766 -0.00680 0.09285 -0.15499 -0.02221 8 1PZ 0.19822 0.04681 0.06802 -0.02810 0.23549 9 3 C 1S 0.02438 0.03479 0.06709 0.01362 -0.03953 10 1PX -0.11515 -0.14859 -0.25122 -0.04019 -0.05127 11 1PY -0.11439 -0.00947 -0.09625 -0.21566 -0.24749 12 1PZ 0.04749 0.00439 -0.08280 -0.13387 0.29254 13 4 C 1S -0.03825 -0.03798 -0.08843 0.05192 0.00913 14 1PX 0.03393 0.14225 0.22533 0.16429 -0.26330 15 1PY -0.04292 -0.05005 -0.06219 0.38561 -0.10877 16 1PZ 0.11407 0.13769 0.18365 0.19792 0.22776 17 5 C 1S 0.03825 0.03798 0.08844 0.05190 -0.00913 18 1PX -0.03393 -0.14229 -0.22537 0.16434 0.26328 19 1PY -0.04288 -0.05010 -0.06227 -0.38561 -0.10876 20 1PZ 0.11406 0.13766 0.18359 -0.19792 0.22774 21 6 C 1S -0.02438 -0.03479 -0.06709 0.01363 0.03953 22 1PX 0.11509 0.14862 0.25127 -0.04023 0.05119 23 1PY -0.11438 -0.00944 -0.09622 0.21569 -0.24745 24 1PZ 0.04748 0.00440 -0.08276 0.13390 0.29245 25 7 C 1S -0.05078 -0.02708 0.00019 0.00440 0.07113 26 1PX 0.09521 0.02463 0.10612 -0.04330 0.11227 27 1PY -0.14973 -0.05015 0.17300 0.08888 0.05813 28 1PZ 0.25894 -0.02073 -0.15534 0.15803 0.13318 29 8 C 1S 0.05077 0.02708 -0.00019 0.00440 -0.07115 30 1PX -0.09530 -0.02460 -0.10608 -0.04328 -0.11232 31 1PY -0.14972 -0.05014 0.17299 -0.08895 0.05814 32 1PZ 0.25900 -0.02071 -0.15540 -0.15801 0.13322 33 9 H 1S 0.07686 0.02718 0.13212 0.20946 0.06602 34 10 H 1S -0.07141 -0.14768 -0.24412 -0.23880 0.12729 35 11 H 1S 0.07140 0.14768 0.24410 -0.23882 -0.12731 36 12 H 1S -0.07687 -0.02716 -0.13209 0.20950 -0.06601 37 13 H 1S -0.14252 -0.00503 0.16770 -0.07244 0.04247 38 14 H 1S 0.14248 0.00504 -0.16770 -0.07242 -0.04248 39 15 S 1S 0.00000 0.00000 0.00001 0.00494 0.00001 40 1PX 0.00009 -0.00005 -0.00003 -0.00409 -0.00003 41 1PY 0.41928 -0.10916 -0.04921 0.00001 -0.12296 42 1PZ -0.15784 -0.31149 0.18108 -0.00001 0.06646 43 1D 0 0.00000 0.00001 0.00000 -0.01162 0.00001 44 1D+1 -0.00096 -0.06151 0.02702 0.00000 0.00525 45 1D-1 0.00000 0.00001 0.00000 0.01011 0.00001 46 1D+2 0.00002 -0.00001 0.00000 -0.00675 -0.00002 47 1D-2 0.01982 -0.03314 0.01765 0.00000 -0.06332 48 16 O 1S 0.11009 -0.29487 0.10933 -0.00103 -0.02247 49 1PX 0.11980 -0.33841 0.12638 -0.01032 -0.01148 50 1PY 0.23717 0.28154 -0.19289 -0.02814 -0.16287 51 1PZ -0.30014 0.23645 -0.03912 0.02024 0.21515 52 17 O 1S -0.11012 0.29489 -0.10931 -0.00103 0.02247 53 1PX -0.11973 0.33848 -0.12648 -0.01031 0.01139 54 1PY 0.23716 0.28147 -0.19281 0.02816 -0.16289 55 1PZ -0.30019 0.23646 -0.03907 -0.02025 0.21517 21 22 23 24 25 O O O O O Eigenvalues -- -0.45816 -0.43537 -0.42928 -0.42249 -0.41072 1 1 C 1S -0.00105 0.01096 0.02074 0.00794 0.02214 2 1PX 0.07501 0.06419 -0.06415 0.07693 -0.10827 3 1PY -0.12309 0.22407 -0.17885 0.16396 -0.22124 4 1PZ 0.27252 0.15922 -0.11652 0.14603 -0.18928 5 2 C 1S -0.00106 0.01093 -0.02075 0.00793 -0.02215 6 1PX 0.07499 0.06423 0.06413 0.07696 0.10824 7 1PY 0.12309 -0.22421 -0.17881 -0.16403 -0.22121 8 1PZ -0.27244 -0.15926 -0.11648 -0.14606 -0.18919 9 3 C 1S -0.00361 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0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.04529 47 1D-2 0.00000 0.06383 48 16 O 1S 0.00000 0.00000 1.87824 49 1PX 0.00000 0.00000 0.00000 1.71845 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62818 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.53977 52 17 O 1S 0.00000 1.87824 53 1PX 0.00000 0.00000 1.71839 54 1PY 0.00000 0.00000 0.00000 1.62822 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.53979 Gross orbital populations: 1 1 1 C 1S 1.12095 2 1PX 0.94529 3 1PY 0.95585 4 1PZ 0.96158 5 2 C 1S 1.12095 6 1PX 0.94526 7 1PY 0.95569 8 1PZ 0.96148 9 3 C 1S 1.08982 10 1PX 0.95075 11 1PY 1.06710 12 1PZ 1.02667 13 4 C 1S 1.10881 14 1PX 1.03908 15 1PY 0.97442 16 1PZ 0.99946 17 5 C 1S 1.10881 18 1PX 1.03914 19 1PY 0.97446 20 1PZ 0.99960 21 6 C 1S 1.08982 22 1PX 0.95071 23 1PY 1.06706 24 1PZ 1.02656 25 7 C 1S 1.15394 26 1PX 1.05831 27 1PY 1.10737 28 1PZ 1.08441 29 8 C 1S 1.15396 30 1PX 1.05834 31 1PY 1.10741 32 1PZ 1.08444 33 9 H 1S 0.82524 34 10 H 1S 0.84076 35 11 H 1S 0.84075 36 12 H 1S 0.82527 37 13 H 1S 0.77678 38 14 H 1S 0.77675 39 15 S 1S 1.61394 40 1PX 0.82979 41 1PY 0.71244 42 1PZ 0.71200 43 1D 0 0.10049 44 1D+1 0.08460 45 1D-1 0.13530 46 1D+2 0.04529 47 1D-2 0.06383 48 16 O 1S 1.87824 49 1PX 1.71845 50 1PY 1.62818 51 1PZ 1.53977 52 17 O 1S 1.87824 53 1PX 1.71839 54 1PY 1.62822 55 1PZ 1.53979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.983670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.983385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121784 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134146 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 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 C 4.404027 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.404140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.825244 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840764 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840749 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825266 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 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.776779 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.776751 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.297673 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.764636 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.764636 Mulliken charges: 1 1 C 0.016330 2 C 0.016615 3 C -0.134341 4 C -0.121784 5 C -0.122008 6 C -0.134146 7 C -0.404027 8 C -0.404140 9 H 0.174756 10 H 0.159236 11 H 0.159251 12 H 0.174734 13 H 0.223221 14 H 0.223249 15 S 1.702327 16 O -0.764636 17 O -0.764636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016330 2 C 0.016615 3 C 0.040415 4 C 0.037451 5 C 0.037243 6 C 0.040588 7 C -0.180806 8 C -0.180891 15 S 1.702327 16 O -0.764636 17 O -0.764636 APT charges: 1 1 C 0.016330 2 C 0.016615 3 C -0.134341 4 C -0.121784 5 C -0.122008 6 C -0.134146 7 C -0.404027 8 C -0.404140 9 H 0.174756 10 H 0.159236 11 H 0.159251 12 H 0.174734 13 H 0.223221 14 H 0.223249 15 S 1.702327 16 O -0.764636 17 O -0.764636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016330 2 C 0.016615 3 C 0.040415 4 C 0.037451 5 C 0.037243 6 C 0.040588 7 C -0.180806 8 C -0.180891 15 S 1.702327 16 O -0.764636 17 O -0.764636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3687 Y= 0.0000 Z= 0.0001 Tot= 6.3687 N-N= 3.150873555445D+02 E-N=-5.608013276292D+02 KE=-3.256099213879D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167517 -0.919081 2 O -1.085276 -1.066115 3 O -1.061813 -0.849054 4 O -1.012646 -0.969012 5 O -1.011192 -0.993135 6 O -0.962972 -0.926145 7 O -0.867493 -0.834268 8 O -0.782307 -0.745534 9 O -0.747430 -0.655295 10 O -0.693634 -0.655488 11 O -0.662616 -0.619794 12 O -0.639139 -0.607923 13 O -0.599716 -0.520009 14 O -0.581194 -0.548875 15 O -0.555962 -0.436874 16 O -0.551625 -0.452545 17 O -0.534008 -0.400950 18 O -0.527552 -0.475506 19 O -0.489532 -0.465821 20 O -0.472714 -0.428100 21 O -0.458161 -0.367896 22 O -0.435371 -0.356403 23 O -0.429277 -0.325923 24 O -0.422490 -0.311083 25 O -0.410721 -0.338445 26 O -0.394198 -0.351634 27 O -0.391877 -0.363627 28 O -0.289076 -0.295960 29 V -0.068063 -0.298069 30 V -0.006644 -0.230049 31 V 0.005262 -0.247743 32 V 0.013724 -0.272689 33 V 0.032738 -0.251164 34 V 0.053413 -0.224637 35 V 0.079197 -0.155913 36 V 0.085755 -0.107688 37 V 0.111624 -0.057867 38 V 0.121537 -0.210837 39 V 0.136787 -0.220863 40 V 0.145747 -0.207081 41 V 0.167155 -0.193934 42 V 0.173953 -0.199894 43 V 0.184665 -0.240783 44 V 0.190531 -0.239748 45 V 0.194829 -0.226097 46 V 0.196003 -0.230028 47 V 0.200485 -0.237666 48 V 0.202164 -0.229385 49 V 0.216719 -0.152565 50 V 0.217100 -0.150932 51 V 0.291700 -0.117873 52 V 0.292914 -0.094011 53 V 0.298127 -0.108320 54 V 0.308135 -0.074762 55 V 0.337135 -0.028931 Total kinetic energy from orbitals=-3.256099213879D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 161.026 -0.006 84.931 0.004 2.760 48.390 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006341 0.000002823 -0.000001815 2 6 -0.000008041 -0.000002134 -0.000001034 3 6 0.000003024 0.000000481 -0.000000353 4 6 0.000000227 -0.000000287 -0.000000298 5 6 0.000000454 -0.000000076 0.000000005 6 6 0.000002216 -0.000000178 0.000001885 7 6 0.000002794 -0.000001819 0.000000420 8 6 0.000004260 0.000000700 0.000000935 9 1 0.000000118 -0.000000240 0.000000192 10 1 -0.000000025 -0.000000082 -0.000000007 11 1 -0.000000332 0.000000326 0.000000238 12 1 0.000000005 0.000000241 -0.000000192 13 1 0.000000361 -0.000000304 0.000000191 14 1 0.000000024 0.000000609 -0.000000209 15 16 0.000002069 -0.000000374 0.000000300 16 8 -0.000000308 0.000000589 0.000000170 17 8 -0.000000505 -0.000000276 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008041 RMS 0.000001866 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 0.2684 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687491 1.178400 -0.359028 2 6 0 -0.687497 -1.178375 0.359199 3 6 0 -1.934333 -1.489846 -0.229986 4 6 0 -2.997883 -0.673140 -0.296230 5 6 0 -2.997936 0.673116 0.296133 6 6 0 -1.934388 1.489836 0.230025 7 6 0 0.460927 1.230506 -0.850232 8 6 0 0.460907 -1.230405 0.850414 9 1 0 -1.968335 -2.497705 -0.673242 10 1 0 -3.918618 -0.970365 -0.801853 11 1 0 -3.918736 0.970312 0.801644 12 1 0 -1.968457 2.497682 0.673311 13 1 0 1.052770 1.731892 -1.586571 14 1 0 1.052826 -1.731621 1.586798 15 16 0 1.734524 0.000031 -0.000043 16 8 0 2.441263 -0.733106 -1.020015 17 8 0 2.441553 0.732963 1.019872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.463785 0.000000 3 C 2.948016 1.413773 0.000000 4 C 2.961427 2.454126 1.342585 0.000000 5 C 2.454120 2.961440 2.467074 1.470815 0.000000 6 C 1.413764 2.948012 3.014982 2.467069 1.342586 7 C 1.250145 2.929899 3.677267 3.986747 3.686268 8 C 2.929830 1.250132 2.640407 3.686267 3.986754 9 H 3.905514 2.108818 1.101550 2.128649 3.471868 10 H 3.905568 3.439688 2.129384 1.091673 2.180426 11 H 3.439680 3.905576 3.324830 2.180420 1.091668 12 H 2.108815 3.905499 4.088702 3.471863 2.128645 13 H 2.200392 3.909502 4.598120 4.884357 4.590621 14 H 3.909368 2.200410 3.504608 4.590689 4.884388 15 S 2.717274 2.717329 3.966499 4.789213 4.789252 16 O 3.725568 3.448134 4.510281 5.487419 5.770146 17 O 3.448289 3.725675 5.064722 5.770331 5.487752 6 7 8 9 10 6 C 0.000000 7 C 2.640406 0.000000 8 C 3.677232 2.991368 0.000000 9 H 4.088708 4.453336 3.135091 0.000000 10 H 3.324836 4.901692 4.688053 2.480506 0.000000 11 H 2.129387 4.688053 4.901714 4.243406 2.517426 12 H 1.101551 3.135096 4.453292 5.173693 4.243416 13 H 3.504529 1.069514 3.881289 5.277380 5.712501 14 H 4.598050 3.881192 1.069508 3.849946 5.567802 15 S 3.966531 1.964418 1.964523 4.516973 5.791595 16 O 5.064622 2.793980 2.769047 4.762207 6.368043 17 O 4.510607 2.769065 2.794010 5.722846 6.831675 11 12 13 14 15 11 H 0.000000 12 H 2.480507 0.000000 13 H 5.567715 3.849846 0.000000 14 H 5.712560 5.277273 4.697467 0.000000 15 S 5.791674 4.517049 2.445650 2.445688 0.000000 16 O 6.831519 5.722846 2.885327 3.117733 1.441288 17 O 6.368456 4.762618 3.117712 2.885159 1.441287 16 17 16 O 0.000000 17 O 2.512070 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1423376 0.7076360 0.6153176 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.4587193400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -1.980725 1.577319 -0.686773 Rot= 1.000000 -0.000126 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168144740093 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.49D-02 Max=1.28D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.74D-03 Max=6.49D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.74D-03 Max=2.82D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=4.98D-04 Max=6.92D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.27D-04 Max=1.21D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.85D-05 Max=3.77D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=9.61D-06 Max=1.18D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.34D-06 Max=2.06D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=5.45D-07 Max=6.37D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 49 RMS=1.16D-07 Max=9.33D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 24 RMS=2.79D-08 Max=2.56D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=7.33D-09 Max=8.29D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118926 -0.005655535 0.001976317 2 6 -0.000120925 0.005655512 -0.001978790 3 6 0.000273366 -0.000014657 0.001318079 4 6 -0.000090174 -0.000128838 -0.000057767 5 6 -0.000089930 0.000128728 0.000057313 6 6 0.000272778 0.000015087 -0.001316681 7 6 0.004487656 -0.003982403 0.003131682 8 6 0.004489547 0.003981289 -0.003131391 9 1 0.000082541 -0.000002025 0.000148345 10 1 0.000043216 0.000009916 -0.000092629 11 1 0.000042896 -0.000009667 0.000092861 12 1 0.000082458 0.000002015 -0.000148287 13 1 -0.000594001 0.000421747 0.000502395 14 1 -0.000594262 -0.000421659 -0.000502366 15 16 -0.007085094 -0.000000101 0.000001228 16 8 -0.000540362 0.000620279 0.000952993 17 8 -0.000540785 -0.000619687 -0.000953301 ------------------------------------------------------------------- Cartesian Forces: Max 0.007085094 RMS 0.002086976 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 = 0.000003435 at pt 46 Maximum DWI gradient std dev = 0.042635591 at pt 39 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 0.26831 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686435 1.161576 -0.353740 2 6 0 -0.686439 -1.161552 0.353907 3 6 0 -1.933821 -1.489775 -0.226289 4 6 0 -2.998119 -0.673651 -0.296425 5 6 0 -2.998172 0.673627 0.296328 6 6 0 -1.933876 1.489766 0.226330 7 6 0 0.472013 1.218633 -0.840092 8 6 0 0.471994 -1.218533 0.840272 9 1 0 -1.965127 -2.498068 -0.667758 10 1 0 -3.917248 -0.969945 -0.804868 11 1 0 -3.917366 0.969892 0.804661 12 1 0 -1.965249 2.498045 0.667831 13 1 0 1.038396 1.752050 -1.577175 14 1 0 1.038451 -1.751782 1.577410 15 16 0 1.726975 0.000030 -0.000041 16 8 0 2.440109 -0.731860 -1.018061 17 8 0 2.440398 0.731719 1.017918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.428516 0.000000 3 C 2.932896 1.414327 0.000000 4 C 2.952157 2.450478 1.343021 0.000000 5 C 2.450472 2.952170 2.467039 1.471909 0.000000 6 C 1.414320 2.932893 3.013723 2.467035 1.343022 7 C 1.257694 2.903950 3.674271 3.989754 3.691974 8 C 2.903884 1.257682 2.645576 3.691972 3.989762 9 H 3.889301 2.113083 1.101150 2.129192 3.472218 10 H 3.896800 3.437673 2.130483 1.091376 2.181436 11 H 3.437667 3.896809 3.323743 2.181431 1.091372 12 H 2.113083 3.889286 4.086948 3.472214 2.129188 13 H 2.195562 3.897847 4.600913 4.880349 4.578962 14 H 3.897720 2.195581 3.486600 4.579030 4.880379 15 S 2.701637 2.701688 3.958805 4.782072 4.782111 16 O 3.715064 3.441255 4.509169 5.486208 5.768702 17 O 3.441411 3.715171 5.061312 5.768885 5.486540 6 7 8 9 10 6 C 0.000000 7 C 2.645576 0.000000 8 C 3.674237 2.960304 0.000000 9 H 4.086954 4.447833 3.138618 0.000000 10 H 3.323749 4.904766 4.694009 2.482889 0.000000 11 H 2.130485 4.694011 4.904789 4.243349 2.520625 12 H 1.101151 3.138626 4.447790 5.171551 4.243359 13 H 3.486521 1.071734 3.871592 5.283152 5.706498 14 H 4.600845 3.871502 1.071727 3.823507 5.553869 15 S 3.958837 1.940518 1.940619 4.507545 5.783239 16 O 5.061213 2.776598 2.750224 4.759024 6.365385 17 O 4.509493 2.750241 2.776627 5.716790 6.829193 11 12 13 14 15 11 H 0.000000 12 H 2.482888 0.000000 13 H 5.553782 3.823408 0.000000 14 H 5.706555 5.283045 4.714683 0.000000 15 S 5.783318 4.507621 2.455823 2.455862 0.000000 16 O 6.829038 5.716790 2.906409 3.121115 1.442424 17 O 6.365797 4.759432 3.121089 2.906246 1.442423 16 17 16 O 0.000000 17 O 2.507444 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632260 0.7092946 0.6171622 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.8259188756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000216 0.000000 0.000000 Rot= 1.000000 -0.000142 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166458764923 A.U. after 21 cycles NFock= 20 Conv=0.31D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.48D-02 Max=1.30D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.51D-03 Max=6.16D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.64D-03 Max=2.65D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=4.74D-04 Max=6.30D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.15D-04 Max=1.26D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.63D-05 Max=4.14D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=8.63D-06 Max=8.98D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.21D-06 Max=2.30D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=5.25D-07 Max=5.92D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 49 RMS=1.09D-07 Max=9.55D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 24 RMS=2.65D-08 Max=2.42D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=5.18D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540199 -0.012435538 0.004013837 2 6 0.000539616 0.012434793 -0.004014589 3 6 0.000420116 0.000010228 0.002656236 4 6 -0.000170307 -0.000296970 -0.000076018 5 6 -0.000170067 0.000297158 0.000075842 6 6 0.000420286 -0.000009729 -0.002656004 7 6 0.008015346 -0.008037367 0.006751458 8 6 0.008016989 0.008037868 -0.006753440 9 1 0.000187059 -0.000019018 0.000334090 10 1 0.000073198 0.000013317 -0.000166389 11 1 0.000073130 -0.000013281 0.000166473 12 1 0.000187127 0.000019006 -0.000333977 13 1 -0.001017657 0.001003054 0.000859496 14 1 -0.001017685 -0.001003437 -0.000859376 15 16 -0.013799646 -0.000001610 0.000003017 16 8 -0.001148510 0.001156270 0.001825312 17 8 -0.001149194 -0.001154744 -0.001825968 ------------------------------------------------------------------- Cartesian Forces: Max 0.013799646 RMS 0.004233458 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 = 0.000002031 at pt 24 Maximum DWI gradient std dev = 0.020195596 at pt 15 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 0.53653 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685419 1.143530 -0.348009 2 6 0 -0.685424 -1.143506 0.348176 3 6 0 -1.933322 -1.489738 -0.222594 4 6 0 -2.998354 -0.674120 -0.296494 5 6 0 -2.998406 0.674096 0.296397 6 6 0 -1.933376 1.489730 0.222636 7 6 0 0.482529 1.207431 -0.830430 8 6 0 0.482511 -1.207330 0.830606 9 1 0 -1.961907 -2.498504 -0.661991 10 1 0 -3.916074 -0.969770 -0.807344 11 1 0 -3.916192 0.969717 0.807138 12 1 0 -1.962028 2.498481 0.662065 13 1 0 1.024140 1.771562 -1.566103 14 1 0 1.024194 -1.771300 1.566341 15 16 0 1.719973 0.000029 -0.000039 16 8 0 2.438877 -0.730706 -1.016211 17 8 0 2.439166 0.730567 1.016067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.390649 0.000000 3 C 2.916691 1.415240 0.000000 4 C 2.942137 2.446542 1.343498 0.000000 5 C 2.446536 2.942150 2.466969 1.472822 0.000000 6 C 1.415234 2.916689 3.012550 2.466965 1.343498 7 C 1.265272 2.877521 3.671582 3.992726 3.697444 8 C 2.877453 1.265261 2.650516 3.697443 3.992735 9 H 3.872004 2.117987 1.100680 2.129833 3.472496 10 H 3.887693 3.435478 2.131573 1.091140 2.182350 11 H 3.435473 3.887702 3.322807 2.182346 1.091137 12 H 2.117988 3.871990 4.085258 3.472492 2.129829 13 H 2.191065 3.883901 4.603006 4.875830 4.566641 14 H 3.883779 2.191083 3.467919 4.566711 4.875862 15 S 2.685999 2.686049 3.951645 4.775455 4.775494 16 O 3.704116 3.434125 4.508002 5.484950 5.767188 17 O 3.434279 3.704226 5.057933 5.767372 5.485281 6 7 8 9 10 6 C 0.000000 7 C 2.650516 0.000000 8 C 3.671549 2.930889 0.000000 9 H 4.085265 4.442701 3.141681 0.000000 10 H 3.322813 4.907997 4.699666 2.485342 0.000000 11 H 2.131576 4.699668 4.908022 4.243363 2.523522 12 H 1.100681 3.141688 4.442658 5.169428 4.243374 13 H 3.467840 1.073686 3.861525 5.288417 5.700555 14 H 4.602942 3.861444 1.073679 3.796194 5.539231 15 S 3.951678 1.917977 1.918072 4.498565 5.775576 16 O 5.057833 2.760107 2.732265 4.755784 6.362875 17 O 4.508324 2.732284 2.760134 5.710711 6.826789 11 12 13 14 15 11 H 0.000000 12 H 2.485341 0.000000 13 H 5.539143 3.796096 0.000000 14 H 5.700612 5.288314 4.729067 0.000000 15 S 5.775655 4.498642 2.464766 2.464804 0.000000 16 O 6.826635 5.710711 2.926638 3.123097 1.443399 17 O 6.363287 4.756190 3.123071 2.926480 1.443398 16 17 16 O 0.000000 17 O 2.503093 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1844564 0.7109050 0.6189775 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.1988325211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000217 0.000000 0.000000 Rot= 1.000000 -0.000145 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.163643630357 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.47D-02 Max=1.30D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.27D-03 Max=5.77D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.51D-03 Max=2.46D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=4.39D-04 Max=5.48D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.01D-04 Max=1.27D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.52D-05 Max=4.21D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=7.40D-06 Max=8.10D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.04D-06 Max=2.36D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=4.39D-07 Max=5.06D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 47 RMS=9.39D-08 Max=9.39D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 18 RMS=2.09D-08 Max=2.22D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=4.67D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001208021 -0.019816134 0.006242885 2 6 0.001207639 0.019815112 -0.006243884 3 6 0.000537183 0.000046153 0.003883963 4 6 -0.000238209 -0.000444088 0.000026590 5 6 -0.000237780 0.000444232 -0.000026754 6 6 0.000537370 -0.000045308 -0.003883611 7 6 0.010642857 -0.011223114 0.009798284 8 6 0.010645494 0.011224635 -0.009801480 9 1 0.000289144 -0.000040751 0.000538191 10 1 0.000083444 -0.000004357 -0.000187057 11 1 0.000083390 0.000004409 0.000187134 12 1 0.000289219 0.000040788 -0.000538122 13 1 -0.001359518 0.001516941 0.001273758 14 1 -0.001359599 -0.001517504 -0.001273647 15 16 -0.018766498 -0.000003618 0.000004963 16 8 -0.001780572 0.001548640 0.002515353 17 8 -0.001781583 -0.001546034 -0.002516565 ------------------------------------------------------------------- Cartesian Forces: Max 0.019816134 RMS 0.006193656 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 = 0.000004426 at pt 26 Maximum DWI gradient std dev = 0.011573402 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 0.80474 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684309 1.124064 -0.341852 2 6 0 -0.684314 -1.124042 0.342018 3 6 0 -1.932822 -1.489639 -0.218933 4 6 0 -2.998587 -0.674562 -0.296392 5 6 0 -2.998639 0.674539 0.296295 6 6 0 -1.932876 1.489632 0.218975 7 6 0 0.492107 1.197071 -0.821216 8 6 0 0.492092 -1.196969 0.821390 9 1 0 -1.958543 -2.499056 -0.655617 10 1 0 -3.915227 -0.969969 -0.808980 11 1 0 -3.915346 0.969918 0.808775 12 1 0 -1.958663 2.499033 0.655691 13 1 0 1.010583 1.790143 -1.553210 14 1 0 1.010637 -1.789888 1.553450 15 16 0 1.713621 0.000027 -0.000037 16 8 0 2.437594 -0.729668 -1.014496 17 8 0 2.437882 0.729532 1.014351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.349821 0.000000 3 C 2.899197 1.416721 0.000000 4 C 2.931383 2.442428 1.343952 0.000000 5 C 2.442423 2.931396 2.466798 1.473551 0.000000 6 C 1.416717 2.899196 3.011283 2.466796 1.343952 7 C 1.272429 2.850377 3.668984 3.995422 3.702321 8 C 2.850307 1.272418 2.654833 3.702322 3.995431 9 H 3.853455 2.123581 1.100125 2.130613 3.472699 10 H 3.878404 3.433269 2.132638 1.090982 2.183157 11 H 3.433264 3.878414 3.322049 2.183153 1.090979 12 H 2.123584 3.853443 4.083521 3.472695 2.130609 13 H 2.187169 3.867433 4.604444 4.871120 4.554021 14 H 3.867316 2.187185 3.448976 4.554091 4.871153 15 S 2.670275 2.670323 3.945069 4.769466 4.769505 16 O 3.692568 3.426656 4.506774 5.483683 5.765640 17 O 3.426809 3.692679 5.054578 5.765824 5.484013 6 7 8 9 10 6 C 0.000000 7 C 2.654832 0.000000 8 C 3.668951 2.903374 0.000000 9 H 4.083528 4.437844 3.143659 0.000000 10 H 3.322055 4.911295 4.704689 2.488019 0.000000 11 H 2.132640 4.704691 4.911320 4.243501 2.525924 12 H 1.100125 3.143666 4.437801 5.167245 4.243511 13 H 3.448898 1.075345 3.851025 5.293261 5.695235 14 H 4.604383 3.850953 1.075339 3.768145 5.524263 15 S 3.945102 1.897194 1.897281 4.489987 5.768814 16 O 5.054479 2.744923 2.715478 4.752425 6.360686 17 O 4.507095 2.715500 2.744947 5.704482 6.824576 11 12 13 14 15 11 H 0.000000 12 H 2.488019 0.000000 13 H 5.524176 3.768049 0.000000 14 H 5.695294 5.293161 4.740038 0.000000 15 S 5.768894 4.490064 2.472069 2.472105 0.000000 16 O 6.824423 5.704482 2.945509 3.123238 1.444201 17 O 6.361097 4.752828 3.123211 2.945358 1.444200 16 17 16 O 0.000000 17 O 2.499096 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2061039 0.7124652 0.6207643 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.5796589380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000206 0.000000 0.000000 Rot= 1.000000 -0.000143 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.159818237927 A.U. after 20 cycles NFock= 19 Conv=0.49D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.29D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-03 Max=5.37D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.38D-03 Max=2.10D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=3.98D-04 Max=4.97D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=8.86D-05 Max=1.17D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.35D-05 Max=3.93D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.42D-06 Max=6.50D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.78D-06 Max=2.28D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.70D-07 Max=3.44D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 43 RMS=8.16D-08 Max=8.21D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 18 RMS=1.80D-08 Max=1.95D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.25D-09 Max=4.44D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001771477 -0.027261320 0.008503941 2 6 0.001771436 0.027260378 -0.008505654 3 6 0.000676655 0.000206450 0.004886386 4 6 -0.000306638 -0.000570327 0.000276739 5 6 -0.000306005 0.000570334 -0.000276806 6 6 0.000676802 -0.000205272 -0.004885751 7 6 0.012067600 -0.013205668 0.012036881 8 6 0.012071273 0.013208087 -0.012040788 9 1 0.000392031 -0.000066624 0.000770526 10 1 0.000064275 -0.000051419 -0.000130518 11 1 0.000064245 0.000051493 0.000130576 12 1 0.000392099 0.000066733 -0.000770547 13 1 -0.001576613 0.001902443 0.001728394 14 1 -0.001576751 -0.001903173 -0.001728279 15 16 -0.021533076 -0.000005742 0.000006641 16 8 -0.002323750 0.001746466 0.002943357 17 8 -0.002325061 -0.001742839 -0.002945100 ------------------------------------------------------------------- Cartesian Forces: Max 0.027261320 RMS 0.007839921 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 = 0.000005058 at pt 27 Maximum DWI gradient std dev = 0.008001867 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 1.07293 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683089 1.103190 -0.335307 2 6 0 -0.683094 -1.103168 0.335471 3 6 0 -1.932298 -1.489395 -0.215350 4 6 0 -2.998830 -0.674998 -0.296089 5 6 0 -2.998882 0.674975 0.295992 6 6 0 -1.932353 1.489389 0.215392 7 6 0 0.500530 1.187686 -0.812475 8 6 0 0.500518 -1.187582 0.812646 9 1 0 -1.954959 -2.499735 -0.648431 10 1 0 -3.914814 -0.970638 -0.809543 11 1 0 -3.914933 0.970587 0.809338 12 1 0 -1.955078 2.499713 0.648505 13 1 0 0.998033 1.807697 -1.538640 14 1 0 0.998087 -1.807449 1.538881 15 16 0 1.708000 0.000026 -0.000036 16 8 0 2.436306 -0.728768 -1.012943 17 8 0 2.436593 0.728633 1.012797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306071 0.000000 3 C 2.880349 1.418833 0.000000 4 C 2.919957 2.438203 1.344340 0.000000 5 C 2.438197 2.919970 2.466489 1.474106 0.000000 6 C 1.418830 2.880350 3.009766 2.466487 1.344340 7 C 1.278977 2.822545 3.666330 3.997721 3.706408 8 C 2.822474 1.278968 2.658281 3.706409 3.997730 9 H 3.833636 2.129813 1.099481 2.131543 3.472821 10 H 3.869071 3.431128 2.133669 1.090901 2.183845 11 H 3.431124 3.869082 3.321496 2.183842 1.090899 12 H 2.129817 3.833626 4.081635 3.472818 2.131540 13 H 2.184150 3.848587 4.605297 4.866480 4.541395 14 H 3.848474 2.184164 3.430107 4.541465 4.866513 15 S 2.654560 2.654606 3.939100 4.764195 4.764234 16 O 3.680474 3.418925 4.505487 5.482470 5.764119 17 O 3.419078 3.680586 5.051258 5.764303 5.482798 6 7 8 9 10 6 C 0.000000 7 C 2.658280 0.000000 8 C 3.666298 2.878006 0.000000 9 H 4.081642 4.433217 3.144178 0.000000 10 H 3.321502 4.914635 4.708898 2.491009 0.000000 11 H 2.133671 4.708898 4.914663 4.243786 2.527673 12 H 1.099481 3.144183 4.433175 5.164931 4.243796 13 H 3.430031 1.076679 3.840282 5.297792 5.690940 14 H 4.605240 3.840217 1.076674 3.739528 5.509259 15 S 3.939134 1.878451 1.878530 4.481795 5.763118 16 O 5.051159 2.731339 2.700104 4.748936 6.358978 17 O 4.505806 2.700128 2.731360 5.698049 6.822670 11 12 13 14 15 11 H 0.000000 12 H 2.491008 0.000000 13 H 5.509173 3.739433 0.000000 14 H 5.690999 5.297697 4.747674 0.000000 15 S 5.763198 4.481873 2.477707 2.477741 0.000000 16 O 6.822518 5.698048 2.962877 3.121511 1.444836 17 O 6.359388 4.749338 3.121484 2.962731 1.444835 16 17 16 O 0.000000 17 O 2.495525 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2280939 0.7139613 0.6225102 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.9662776153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000188 0.000000 0.000000 Rot= 1.000000 -0.000136 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155132313521 A.U. after 19 cycles NFock= 18 Conv=0.36D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.27D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-03 Max=3.58D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.26D-03 Max=1.73D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=4.72D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=8.08D-05 Max=1.04D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.21D-05 Max=3.46D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.59D-06 Max=5.77D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.49D-06 Max=2.15D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.29D-07 Max=3.48D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 43 RMS=7.30D-08 Max=7.74D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 14 RMS=1.57D-08 Max=1.58D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=3.54D-09 Max=3.86D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002197168 -0.034427375 0.010667163 2 6 0.002197608 0.034426825 -0.010669728 3 6 0.000874458 0.000539166 0.005632892 4 6 -0.000399010 -0.000697289 0.000655647 5 6 -0.000398239 0.000697172 -0.000655553 6 6 0.000874620 -0.000537803 -0.005631991 7 6 0.012344710 -0.014068893 0.013531817 8 6 0.012349181 0.014071768 -0.013535938 9 1 0.000498722 -0.000095150 0.001029177 10 1 0.000017629 -0.000126069 0.000001051 11 1 0.000017634 0.000126155 -0.000001018 12 1 0.000498784 0.000095343 -0.001029283 13 1 -0.001686231 0.002166910 0.002185489 14 1 -0.001686396 -0.002167766 -0.002185388 15 16 -0.022267715 -0.000007343 0.000007785 16 8 -0.002715700 0.001759041 0.003111809 17 8 -0.002717223 -0.001754691 -0.003113930 ------------------------------------------------------------------- Cartesian Forces: Max 0.034427375 RMS 0.009188745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004574 at pt 28 Maximum DWI gradient std dev = 0.005707349 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 1.34111 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681811 1.081059 -0.328431 2 6 0 -0.681816 -1.081037 0.328593 3 6 0 -1.931713 -1.488940 -0.211885 4 6 0 -2.999103 -0.675450 -0.295574 5 6 0 -2.999154 0.675426 0.295477 6 6 0 -1.931768 1.488934 0.211928 7 6 0 0.507702 1.179340 -0.804227 8 6 0 0.507693 -1.179234 0.804395 9 1 0 -1.951102 -2.500527 -0.640349 10 1 0 -3.914885 -0.971830 -0.808904 11 1 0 -3.915003 0.971780 0.808700 12 1 0 -1.951221 2.500507 0.640423 13 1 0 0.986534 1.824234 -1.522711 14 1 0 0.986586 -1.823992 1.522953 15 16 0 1.703160 0.000024 -0.000034 16 8 0 2.435055 -0.728017 -1.011575 17 8 0 2.435342 0.727884 1.011428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259721 0.000000 3 C 2.860198 1.421529 0.000000 4 C 2.907962 2.433907 1.344652 0.000000 5 C 2.433901 2.907974 2.466034 1.474519 0.000000 6 C 1.421527 2.860199 3.007881 2.466033 1.344652 7 C 1.284906 2.794197 3.663514 3.999582 3.709625 8 C 2.794125 1.284897 2.660723 3.709628 3.999592 9 H 3.812631 2.136560 1.098757 2.132623 3.472875 10 H 3.859789 3.429075 2.134667 1.090874 2.184416 11 H 3.429072 3.859800 3.321170 2.184413 1.090873 12 H 2.136565 3.812622 4.079521 3.472873 2.132621 13 H 2.182198 3.827704 4.605600 4.862056 4.528937 14 H 3.827596 2.182211 3.411509 4.529007 4.862089 15 S 2.639047 2.639090 3.933725 4.759714 4.759753 16 O 3.668010 3.411094 4.504129 5.481377 5.762696 17 O 3.411246 3.668124 5.047967 5.762880 5.481704 6 7 8 9 10 6 C 0.000000 7 C 2.660720 0.000000 8 C 3.663482 2.854913 0.000000 9 H 4.079528 4.428769 3.143052 0.000000 10 H 3.321176 4.918010 4.712212 2.494347 0.000000 11 H 2.134668 4.712211 4.918040 4.244239 2.528688 12 H 1.098757 3.143056 4.428729 5.162434 4.244249 13 H 3.411434 1.077677 3.829560 5.302059 5.687829 14 H 4.605546 3.829503 1.077673 3.710470 5.494375 15 S 3.933762 1.861889 1.861960 4.473968 5.758576 16 O 5.047868 2.719502 2.686274 4.745311 6.357850 17 O 4.504447 2.686300 2.719520 5.691388 6.821144 11 12 13 14 15 11 H 0.000000 12 H 2.494347 0.000000 13 H 5.494290 3.710377 0.000000 14 H 5.687888 5.301968 4.752434 0.000000 15 S 5.758656 4.474048 2.481903 2.481935 0.000000 16 O 6.820993 5.691387 2.978835 3.118182 1.445313 17 O 6.358260 4.745711 3.118155 2.978695 1.445312 16 17 16 O 0.000000 17 O 2.492427 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2502771 0.7153781 0.6241994 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.3547896353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000170 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149713667595 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.24D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.65D-03 Max=3.44D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.15D-03 Max=1.61D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=3.18D-04 Max=4.28D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.11D-05 Max=8.79D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.01D-05 Max=2.92D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.77D-06 Max=5.72D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.28D-06 Max=1.96D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.82D-07 Max=2.71D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 37 RMS=6.09D-08 Max=6.96D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 10 RMS=1.27D-08 Max=1.44D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.71D-09 Max=3.15D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002470591 -0.041108312 0.012661121 2 6 0.002471494 0.041108352 -0.012664497 3 6 0.001152216 0.001046763 0.006153727 4 6 -0.000533040 -0.000842230 0.001127708 5 6 -0.000532192 0.000842038 -0.001127435 6 6 0.001152442 -0.001045350 -0.006152622 7 6 0.011746294 -0.014111237 0.014476460 8 6 0.011751289 0.014114086 -0.014480428 9 1 0.000611753 -0.000120635 0.001303811 10 1 -0.000050931 -0.000221654 0.000186377 11 1 -0.000050898 0.000221745 -0.000186368 12 1 0.000611813 0.000120880 -0.001303983 13 1 -0.001736613 0.002343947 0.002609731 14 1 -0.001736772 -0.002344895 -0.002609659 15 16 -0.021435878 -0.000008260 0.000008383 16 8 -0.002944972 0.001629278 0.003069472 17 8 -0.002946596 -0.001624516 -0.003071799 ------------------------------------------------------------------- Cartesian Forces: Max 0.041108352 RMS 0.010316031 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 = 0.000003845 at pt 28 Maximum DWI gradient std dev = 0.004163415 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 1.60929 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680545 1.057904 -0.321293 2 6 0 -0.680549 -1.057881 0.321453 3 6 0 -1.931027 -1.488226 -0.208561 4 6 0 -2.999427 -0.675935 -0.294848 5 6 0 -2.999478 0.675911 0.294752 6 6 0 -1.931082 1.488221 0.208605 7 6 0 0.513632 1.172006 -0.796459 8 6 0 0.513626 -1.171898 0.796625 9 1 0 -1.946929 -2.501386 -0.631392 10 1 0 -3.915433 -0.973545 -0.807077 11 1 0 -3.915552 0.973495 0.806872 12 1 0 -1.947048 2.501368 0.631465 13 1 0 0.975913 1.839820 -1.505810 14 1 0 0.975964 -1.839584 1.506053 15 16 0 1.699106 0.000022 -0.000032 16 8 0 2.433875 -0.727416 -1.010400 17 8 0 2.434161 0.727285 1.010252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.211260 0.000000 3 C 2.838871 1.424713 0.000000 4 C 2.895533 2.429590 1.344894 0.000000 5 C 2.429584 2.895545 2.465441 1.474827 0.000000 6 C 1.424713 2.838874 3.005538 2.465440 1.344893 7 C 1.290295 2.765536 3.660439 4.001010 3.711980 8 C 2.765465 1.290287 2.662103 3.711985 4.001021 9 H 3.790572 2.143674 1.097968 2.133843 3.472869 10 H 3.850620 3.427123 2.135646 1.090879 2.184881 11 H 3.427120 3.850632 3.321071 2.184878 1.090878 12 H 2.143680 3.790565 4.077101 3.472868 2.133841 13 H 2.181359 3.805184 4.605328 4.857857 4.516684 14 H 3.805082 2.181369 3.393222 4.516753 4.857891 15 S 2.623940 2.623980 3.928898 4.756054 4.756093 16 O 3.655386 3.403333 4.502683 5.480459 5.761429 17 O 3.403485 3.655500 5.044686 5.761614 5.480786 6 7 8 9 10 6 C 0.000000 7 C 2.662099 0.000000 8 C 3.660409 2.834043 0.000000 9 H 4.077108 4.424412 3.140239 0.000000 10 H 3.321076 4.921394 4.714633 2.498034 0.000000 11 H 2.135647 4.714631 4.921425 4.244865 2.528991 12 H 1.097967 3.140241 4.424373 5.159686 4.244874 13 H 3.393148 1.078359 3.819079 5.306004 5.685817 14 H 4.605276 3.819029 1.078355 3.681027 5.479631 15 S 3.928935 1.847482 1.847546 4.466457 5.755190 16 O 5.044588 2.709410 2.673997 4.741526 6.357329 17 O 4.503000 2.674025 2.709426 5.684476 6.820033 11 12 13 14 15 11 H 0.000000 12 H 2.498033 0.000000 13 H 5.479547 3.680935 0.000000 14 H 5.685877 5.305918 4.754927 0.000000 15 S 5.755270 4.466538 2.485002 2.485031 0.000000 16 O 6.819882 5.684474 2.993624 3.113672 1.445646 17 O 6.357738 4.741924 3.113646 2.993488 1.445645 16 17 16 O 0.000000 17 O 2.489816 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2725083 0.7167054 0.6258199 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.7416027955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000154 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143658267613 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.51D-03 Max=3.44D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.06D-03 Max=1.42D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.83D-04 Max=3.58D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.47D-05 Max=6.74D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=2.32D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.93D-06 Max=4.01D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.06D-06 Max=1.33D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.30D-07 Max=2.16D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 33 RMS=4.87D-08 Max=5.42D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=9.92D-09 Max=1.19D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.77D-09 Max=1.20D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002596845 -0.047154520 0.014448239 2 6 0.002598156 0.047155304 -0.014452296 3 6 0.001521146 0.001714333 0.006503984 4 6 -0.000719276 -0.001013714 0.001653422 5 6 -0.000718422 0.001013491 -0.001652995 6 6 0.001521488 -0.001712999 -0.006502761 7 6 0.010565051 -0.013655757 0.015071509 8 6 0.010570340 0.013658197 -0.015075109 9 1 0.000733288 -0.000137155 0.001580474 10 1 -0.000131617 -0.000330149 0.000401455 11 1 -0.000131559 0.000330235 -0.000401457 12 1 0.000733362 0.000137427 -0.001580665 13 1 -0.001773383 0.002461265 0.002979871 14 1 -0.001773504 -0.002462294 -0.002979852 15 16 -0.019529651 -0.000008604 0.000008591 16 8 -0.003030319 0.001407114 0.002876350 17 8 -0.003031944 -0.001402173 -0.002878758 ------------------------------------------------------------------- Cartesian Forces: Max 0.047155304 RMS 0.011285825 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 = 0.000003343 at pt 28 Maximum DWI gradient std dev = 0.003157600 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 1.87749 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679342 1.033977 -0.313960 2 6 0 -0.679345 -1.033954 0.314118 3 6 0 -1.930204 -1.487218 -0.205383 4 6 0 -2.999824 -0.676467 -0.293925 5 6 0 -2.999875 0.676443 0.293828 6 6 0 -1.930258 1.487214 0.205427 7 6 0 0.518393 1.165587 -0.789121 8 6 0 0.518389 -1.165478 0.789285 9 1 0 -1.942393 -2.502243 -0.621640 10 1 0 -3.916420 -0.975759 -0.804145 11 1 0 -3.916538 0.975709 0.803941 12 1 0 -1.942511 2.502226 0.621711 13 1 0 0.965893 1.854538 -1.488291 14 1 0 0.965944 -1.854308 1.488534 15 16 0 1.695806 0.000021 -0.000031 16 8 0 2.432786 -0.726956 -1.009413 17 8 0 2.433072 0.726827 1.009264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161207 0.000000 3 C 2.816535 1.428279 0.000000 4 C 2.882821 2.425312 1.345081 0.000000 5 C 2.425306 2.882833 2.464718 1.475066 0.000000 6 C 1.428279 2.816538 3.002668 2.464719 1.345081 7 C 1.295248 2.736730 3.657015 4.002029 3.713523 8 C 2.736660 1.295241 2.662422 3.713529 4.002041 9 H 3.767600 2.151001 1.097129 2.135185 3.472808 10 H 3.841614 3.425282 2.136624 1.090894 2.185263 11 H 3.425280 3.841626 3.321185 2.185260 1.090893 12 H 2.151008 3.767594 4.074298 3.472807 2.135183 13 H 2.181552 3.781385 4.604408 4.853803 4.504572 14 H 3.781288 2.181561 3.375172 4.504640 4.853837 15 S 2.609395 2.609432 3.924538 4.753204 4.753243 16 O 3.642784 3.395783 4.501128 5.479756 5.760362 17 O 3.395936 3.642899 5.041383 5.760546 5.480081 6 7 8 9 10 6 C 0.000000 7 C 2.662417 0.000000 8 C 3.656985 2.815178 0.000000 9 H 4.074304 4.420010 3.135777 0.000000 10 H 3.321191 4.924750 4.716201 2.502048 0.000000 11 H 2.136625 4.716198 4.924782 4.245666 2.528670 12 H 1.097129 3.135778 4.419973 5.156610 4.245676 13 H 3.375100 1.078772 3.808951 5.309496 5.684682 14 H 4.604359 3.808908 1.078768 3.651175 5.464953 15 S 3.924577 1.835077 1.835134 4.459171 5.752897 16 O 5.041284 2.700953 2.663181 4.737531 6.357394 17 O 4.501443 2.663211 2.700966 5.677273 6.819333 11 12 13 14 15 11 H 0.000000 12 H 2.502048 0.000000 13 H 5.464870 3.651085 0.000000 14 H 5.684743 5.309414 4.755736 0.000000 15 S 5.752977 4.459254 2.487354 2.487380 0.000000 16 O 6.819182 5.677271 3.007526 3.108422 1.445852 17 O 6.357802 4.737928 3.108397 3.007394 1.445851 16 17 16 O 0.000000 17 O 2.487678 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2946915 0.7179411 0.6273668 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.1245629184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000142 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137043763616 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.20D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.45D-03 Max=3.42D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=9.92D-04 Max=1.24D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.52D-04 Max=2.61D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=5.91D-05 Max=6.03D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.43D-05 Max=1.90D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.05D-06 Max=3.79D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=8.36D-07 Max=8.67D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.81D-07 Max=1.61D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 27 RMS=3.79D-08 Max=4.23D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=8.77D-08 NDo= 54 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 0.002597767 -0.052436694 0.016005666 2 6 0.002599368 0.052438252 -0.016010261 3 6 0.001979162 0.002522188 0.006737517 4 6 -0.000959394 -0.001210858 0.002202447 5 6 -0.000958562 0.001210626 -0.002201898 6 6 0.001979595 -0.002520981 -0.006736213 7 6 0.009031848 -0.012956342 0.015467781 8 6 0.009037256 0.012958150 -0.015470933 9 1 0.000864057 -0.000139648 0.001845900 10 1 -0.000215143 -0.000444562 0.000625637 11 1 -0.000215064 0.000444640 -0.000625644 12 1 0.000864153 0.000139924 -0.001846082 13 1 -0.001826409 0.002532478 0.003288678 14 1 -0.001826485 -0.002533579 -0.003288719 15 16 -0.016949415 -0.000008584 0.000008527 16 8 -0.003000591 0.001135059 0.002584765 17 8 -0.003002143 -0.001130069 -0.002587170 ------------------------------------------------------------------- Cartesian Forces: Max 0.052438252 RMS 0.012127434 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 = 0.000003073 at pt 19 Maximum DWI gradient std dev = 0.002463843 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 2.14571 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678234 1.009507 -0.306489 2 6 0 -0.678236 -1.009483 0.306645 3 6 0 -1.929217 -1.485893 -0.202336 4 6 0 -3.000311 -0.677055 -0.292818 5 6 0 -3.000361 0.677031 0.292721 6 6 0 -1.929271 1.485889 0.202381 7 6 0 0.522090 1.159946 -0.782135 8 6 0 0.522088 -1.159837 0.782298 9 1 0 -1.937449 -2.503020 -0.611195 10 1 0 -3.917786 -0.978438 -0.800235 11 1 0 -3.917904 0.978389 0.800031 12 1 0 -1.937567 2.503004 0.611266 13 1 0 0.956169 1.868467 -1.470423 14 1 0 0.956220 -1.868243 1.470666 15 16 0 1.693200 0.000019 -0.000029 16 8 0 2.431797 -0.726623 -1.008602 17 8 0 2.432082 0.726495 1.008453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110037 0.000000 3 C 2.793354 1.432125 0.000000 4 C 2.869969 2.421136 1.345232 0.000000 5 C 2.421130 2.869981 2.463873 1.475264 0.000000 6 C 1.432125 2.793357 2.999213 2.463874 1.345232 7 C 1.299864 2.707886 3.653154 4.002663 3.714322 8 C 2.707819 1.299858 2.661713 3.714330 4.002676 9 H 3.743837 2.158402 1.096258 2.136630 3.472689 10 H 3.832807 3.423570 2.137615 1.090900 2.185589 11 H 3.423568 3.832820 3.321490 2.185586 1.090900 12 H 2.158409 3.743832 4.071034 3.472689 2.136629 13 H 2.182619 3.756574 4.602741 4.849760 4.492475 14 H 3.756483 2.182627 3.357212 4.492543 4.849794 15 S 2.595512 2.595545 3.920557 4.751127 4.751165 16 O 3.630345 3.388539 4.499445 5.479289 5.759517 17 O 3.388692 3.630460 5.038016 5.759701 5.479613 6 7 8 9 10 6 C 0.000000 7 C 2.661706 0.000000 8 C 3.653126 2.798007 0.000000 9 H 4.071040 4.415413 3.129743 0.000000 10 H 3.321496 4.928033 4.716969 2.506355 0.000000 11 H 2.137616 4.716964 4.928067 4.246642 2.527850 12 H 1.096257 3.129742 4.415378 5.153124 4.246651 13 H 3.357142 1.078966 3.799184 5.312362 5.684140 14 H 4.602695 3.799146 1.078962 3.620830 5.450200 15 S 3.920597 1.824451 1.824502 4.452005 5.751597 16 O 5.037917 2.693959 2.653675 4.733269 6.357990 17 O 4.499759 2.653706 2.693970 5.669730 6.819016 11 12 13 14 15 11 H 0.000000 12 H 2.506355 0.000000 13 H 5.450118 3.620742 0.000000 14 H 5.684201 5.312285 4.755313 0.000000 15 S 5.751677 4.452088 2.489251 2.489274 0.000000 16 O 6.818865 5.669727 3.020802 3.102804 1.445944 17 O 6.358397 4.733664 3.102780 3.020675 1.445943 16 17 16 O 0.000000 17 O 2.485974 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3167885 0.7190895 0.6288411 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.5031122285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000135 0.000000 0.000000 Rot= 1.000000 -0.000086 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129945037003 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.18D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.40D-03 Max=3.38D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=9.38D-04 Max=1.07D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.26D-04 Max=2.24D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=5.41D-05 Max=5.95D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.08D-05 Max=1.64D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.57D-06 Max=3.27D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.32D-07 Max=8.34D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.43D-07 Max=1.63D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 29 RMS=3.04D-08 Max=3.43D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=5.76D-09 Max=6.67D-08 NDo= 54 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 0.002503958 -0.056840539 0.017315453 2 6 0.002505762 0.056842848 -0.017320428 3 6 0.002509789 0.003447272 0.006895982 4 6 -0.001247741 -0.001426961 0.002754880 5 6 -0.001246953 0.001426732 -0.002754245 6 6 0.002510285 -0.003446210 -0.006894629 7 6 0.007305091 -0.012181610 0.015761946 8 6 0.007310477 0.012182681 -0.015764652 9 1 0.001003401 -0.000124923 0.002089394 10 1 -0.000294890 -0.000559983 0.000844460 11 1 -0.000294787 0.000560048 -0.000844465 12 1 0.001003522 0.000125191 -0.002089537 13 1 -0.001906744 0.002564694 0.003534216 14 1 -0.001906777 -0.002565858 -0.003534323 15 16 -0.013986812 -0.000008348 0.000008300 16 8 -0.002883075 0.000843698 0.002233504 17 8 -0.002884505 -0.000838732 -0.002235857 ------------------------------------------------------------------- Cartesian Forces: Max 0.056842848 RMS 0.012842028 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 = 0.000002988 at pt 19 Maximum DWI gradient std dev = 0.002005006 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26824 NET REACTION COORDINATE UP TO THIS POINT = 2.41395 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677235 0.984687 -0.298922 2 6 0 -0.677236 -0.984662 0.299076 3 6 0 -1.928048 -1.484227 -0.199397 4 6 0 -3.000903 -0.677705 -0.291537 5 6 0 -3.000952 0.677680 0.291441 6 6 0 -1.928101 1.484224 0.199443 7 6 0 0.524831 1.154939 -0.775414 8 6 0 0.524832 -1.154829 0.775576 9 1 0 -1.932055 -2.503642 -0.600157 10 1 0 -3.919468 -0.981553 -0.795470 11 1 0 -3.919585 0.981505 0.795265 12 1 0 -1.932172 2.503628 0.600227 13 1 0 0.946469 1.881677 -1.452386 14 1 0 0.946519 -1.881459 1.452628 15 16 0 1.691222 0.000018 -0.000028 16 8 0 2.430910 -0.726401 -1.007953 17 8 0 2.431194 0.726275 1.007803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.058139 0.000000 3 C 2.769472 1.436165 0.000000 4 C 2.857102 2.417121 1.345357 0.000000 5 C 2.417115 2.857114 2.462903 1.475443 0.000000 6 C 1.436166 2.769474 2.995124 2.462904 1.345357 7 C 1.304221 2.679065 3.648781 4.002939 3.714446 8 C 2.679000 1.304215 2.660018 3.714456 4.002953 9 H 3.719376 2.165754 1.095369 2.138161 3.472507 10 H 3.824230 3.422003 2.138630 1.090887 2.185887 11 H 3.422001 3.824244 3.321958 2.185885 1.090887 12 H 2.165761 3.719372 4.067235 3.472507 2.138159 13 H 2.184372 3.730943 4.600232 4.845590 4.480254 14 H 3.730858 2.184379 3.339179 4.480321 4.845625 15 S 2.582344 2.582374 3.916867 4.749771 4.749809 16 O 3.618164 3.381656 4.497618 5.479070 5.758906 17 O 3.381810 3.618279 5.034545 5.759090 5.479394 6 7 8 9 10 6 C 0.000000 7 C 2.660010 0.000000 8 C 3.648754 2.782193 0.000000 9 H 4.067241 4.410467 3.122216 0.000000 10 H 3.321964 4.931206 4.716992 2.510919 0.000000 11 H 2.138630 4.716985 4.931242 4.247791 2.526664 12 H 1.095368 3.122213 4.410434 5.149144 4.247800 13 H 3.339110 1.078989 3.789718 5.314435 5.683921 14 H 4.600189 3.789684 1.078986 3.589879 5.435219 15 S 3.916907 1.815361 1.815406 4.444841 5.751178 16 O 5.034445 2.688243 2.645309 4.728673 6.359053 17 O 4.497932 2.645342 2.688252 5.661788 6.819045 11 12 13 14 15 11 H 0.000000 12 H 2.510918 0.000000 13 H 5.435138 3.589793 0.000000 14 H 5.683983 5.314362 4.753977 0.000000 15 S 5.751258 4.444925 2.490912 2.490933 0.000000 16 O 6.818895 5.661785 3.033670 3.097101 1.445937 17 O 6.359459 4.729066 3.097078 3.033547 1.445936 16 17 16 O 0.000000 17 O 2.484661 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3388059 0.7201585 0.6302476 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.8778228976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000131 0.000000 0.000000 Rot= 1.000000 -0.000073 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122443767990 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.17D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.37D-03 Max=3.34D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.96D-04 Max=9.23D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.04D-04 Max=2.00D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=4.94D-05 Max=5.77D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.03D-05 Max=1.63D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.26D-06 Max=2.87D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.62D-07 Max=6.56D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.29D-07 Max=1.24D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 26 RMS=2.56D-08 Max=2.77D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=4.54D-09 Max=4.52D-08 NDo= 54 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 0.002345469 -0.060264196 0.018359229 2 6 0.002347400 0.060267181 -0.018364449 3 6 0.003086151 0.004460790 0.007006826 4 6 -0.001575059 -0.001653001 0.003299429 5 6 -0.001574319 0.001652769 -0.003298741 6 6 0.003086671 -0.004459848 -0.007005437 7 6 0.005494398 -0.011425646 0.016003906 8 6 0.005499653 0.011425950 -0.016006201 9 1 0.001148444 -0.000091547 0.002303248 10 1 -0.000366786 -0.000673368 0.001049259 11 1 -0.000366664 0.000673420 -0.001049257 12 1 0.001148590 0.000091799 -0.002303335 13 1 -0.002014210 0.002560976 0.003718999 14 1 -0.002014214 -0.002562194 -0.003719170 15 16 -0.010844760 -0.000007994 0.000007967 16 8 -0.002699741 0.000553191 0.001849273 17 8 -0.002701022 -0.000548283 -0.001851544 ------------------------------------------------------------------- Cartesian Forces: Max 0.060267181 RMS 0.013414569 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 = 0.000003034 at pt 19 Maximum DWI gradient std dev = 0.001711230 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 2.68221 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676345 0.959671 -0.291289 2 6 0 -0.676346 -0.959645 0.291441 3 6 0 -1.926685 -1.482203 -0.196537 4 6 0 -3.001610 -0.678421 -0.290089 5 6 0 -3.001659 0.678396 0.289994 6 6 0 -1.926739 1.482200 0.196583 7 6 0 0.526722 1.150429 -0.768871 8 6 0 0.526724 -1.150319 0.769032 9 1 0 -1.926169 -2.504042 -0.588606 10 1 0 -3.921413 -0.985086 -0.789949 11 1 0 -3.921529 0.985037 0.789744 12 1 0 -1.926285 2.504029 0.588676 13 1 0 0.936565 1.894235 -1.434278 14 1 0 0.936616 -1.894023 1.434519 15 16 0 1.689807 0.000017 -0.000027 16 8 0 2.430121 -0.726274 -1.007449 17 8 0 2.430406 0.726150 1.007299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.005829 0.000000 3 C 2.745010 1.440325 0.000000 4 C 2.844328 2.413320 1.345466 0.000000 5 C 2.413315 2.844338 2.461802 1.475618 0.000000 6 C 1.440326 2.745011 2.990356 2.461804 1.345466 7 C 1.308374 2.650292 3.643834 4.002880 3.713957 8 C 2.650230 1.308369 2.657384 3.713969 4.002895 9 H 3.694288 2.172948 1.094474 2.139761 3.472251 10 H 3.815914 3.420600 2.139673 1.090844 2.186183 11 H 3.420599 3.815928 3.322563 2.186180 1.090844 12 H 2.172954 3.694284 4.062832 3.472252 2.139760 13 H 2.186621 3.704621 4.596796 4.841172 4.467772 14 H 3.704542 2.186627 3.320909 4.467839 4.841208 15 S 2.569912 2.569939 3.913389 4.749085 4.749123 16 O 3.606305 3.375162 4.495639 5.479106 5.758533 17 O 3.375317 3.606420 5.030933 5.758717 5.479428 6 7 8 9 10 6 C 0.000000 7 C 2.657375 0.000000 8 C 3.643808 2.767415 0.000000 9 H 4.062837 4.405034 3.113267 0.000000 10 H 3.322569 4.934244 4.716317 2.515703 0.000000 11 H 2.139673 4.716309 4.934282 4.249116 2.525235 12 H 1.094473 3.113263 4.405002 5.144586 4.249124 13 H 3.320842 1.078882 3.780457 5.315566 5.683801 14 H 4.596757 3.780427 1.078879 3.558188 5.419859 15 S 3.913430 1.807578 1.807619 4.437569 5.751538 16 O 5.030833 2.683629 2.637920 4.723680 6.360525 17 O 4.495952 2.637954 2.683638 5.653388 6.819386 11 12 13 14 15 11 H 0.000000 12 H 2.515703 0.000000 13 H 5.419778 3.558104 0.000000 14 H 5.683863 5.315498 4.751936 0.000000 15 S 5.751617 4.437654 2.492491 2.492510 0.000000 16 O 6.819235 5.653384 3.046303 3.091506 1.445844 17 O 6.360930 4.724072 3.091485 3.046183 1.445842 16 17 16 O 0.000000 17 O 2.483696 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3607782 0.7211569 0.6315919 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.2499262344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000130 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114632983619 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.16D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.35D-03 Max=3.30D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.64D-04 Max=7.94D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.87D-04 Max=2.04D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=4.50D-05 Max=5.49D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=9.46D-06 Max=1.40D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.98D-06 Max=2.67D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.29D-07 Max=5.41D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.10D-07 Max=1.14D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 21 RMS=2.12D-08 Max=2.06D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=3.73D-09 Max=3.63D-08 NDo= 54 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 0.002144941 -0.062609448 0.019114576 2 6 0.002146931 0.062612984 -0.019119895 3 6 0.003675439 0.005527594 0.007085928 4 6 -0.001930944 -0.001879862 0.003830848 5 6 -0.001930253 0.001879636 -0.003830131 6 6 0.003675925 -0.005526736 -0.007084521 7 6 0.003681096 -0.010728655 0.016211405 8 6 0.003686126 0.010728231 -0.016213370 9 1 0.001294450 -0.000040262 0.002481988 10 1 -0.000428738 -0.000782887 0.001235640 11 1 -0.000428592 0.000782921 -0.001235628 12 1 0.001294617 0.000040497 -0.002482006 13 1 -0.002141504 0.002523784 0.003846741 14 1 -0.002141489 -0.002525043 -0.003846976 15 16 -0.007663431 -0.000007589 0.000007578 16 8 -0.002466727 0.000276047 0.001449705 17 8 -0.002467847 -0.000271211 -0.001451880 ------------------------------------------------------------------- Cartesian Forces: Max 0.062612984 RMS 0.013821682 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 = 0.000003194 at pt 19 Maximum DWI gradient std dev = 0.001526520 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 2.95048 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675562 0.934587 -0.283612 2 6 0 -0.675562 -0.934559 0.283762 3 6 0 -1.925127 -1.479804 -0.193722 4 6 0 -3.002444 -0.679207 -0.288470 5 6 0 -3.002493 0.679183 0.288375 6 6 0 -1.925180 1.479801 0.193769 7 6 0 0.527854 1.146299 -0.762419 8 6 0 0.527858 -1.146189 0.762579 9 1 0 -1.919754 -2.504158 -0.576598 10 1 0 -3.923579 -0.989034 -0.783739 11 1 0 -3.923695 0.988986 0.783535 12 1 0 -1.919870 2.504146 0.576667 13 1 0 0.926276 1.906205 -1.416135 14 1 0 0.926328 -1.905999 1.416375 15 16 0 1.688899 0.000016 -0.000026 16 8 0 2.429428 -0.726231 -1.007078 17 8 0 2.429712 0.726108 1.006927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.953361 0.000000 3 C 2.720069 1.444540 0.000000 4 C 2.831737 2.409779 1.345565 0.000000 5 C 2.409774 2.831747 2.460560 1.475796 0.000000 6 C 1.444541 2.720070 2.984864 2.460563 1.345564 7 C 1.312359 2.621578 3.638261 4.002511 3.712911 8 C 2.621520 1.312354 2.653855 3.712925 4.002528 9 H 3.668627 2.179879 1.093583 2.141420 3.471910 10 H 3.807895 3.419377 2.140744 1.090768 2.186498 11 H 3.419376 3.807909 3.323286 2.186496 1.090768 12 H 2.179885 3.668622 4.057756 3.471911 2.141419 13 H 2.189186 3.677700 4.592368 4.836406 4.454904 14 H 3.677626 2.189191 3.302249 4.454970 4.836443 15 S 2.558225 2.558249 3.910059 4.749025 4.749063 16 O 3.594813 3.369070 4.493503 5.479402 5.758399 17 O 3.369225 3.594928 5.027149 5.758583 5.479724 6 7 8 9 10 6 C 0.000000 7 C 2.653845 0.000000 8 C 3.638237 2.753384 0.000000 9 H 4.057761 4.398994 3.102947 0.000000 10 H 3.323292 4.937140 4.714986 2.520679 0.000000 11 H 2.140744 4.714977 4.937179 4.250622 2.523670 12 H 1.093582 3.102942 4.398964 5.139370 4.250631 13 H 3.302183 1.078676 3.771292 5.315638 5.683611 14 H 4.592331 3.771266 1.078674 3.525609 5.403973 15 S 3.910101 1.800898 1.800935 4.430090 5.752594 16 O 5.027049 2.679965 2.631354 4.718234 6.362362 17 O 4.493814 2.631389 2.679972 5.644469 6.820008 11 12 13 14 15 11 H 0.000000 12 H 2.520679 0.000000 13 H 5.403893 3.525527 0.000000 14 H 5.683674 5.315574 4.749317 0.000000 15 S 5.752672 4.430175 2.494096 2.494113 0.000000 16 O 6.819856 5.644464 3.058841 3.086145 1.445674 17 O 6.362766 4.718623 3.086126 3.058725 1.445672 16 17 16 O 0.000000 17 O 2.483044 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3827544 0.7220926 0.6328794 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.6209368402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000132 0.000000 0.000000 Rot= 1.000000 -0.000050 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106619581471 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.15D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.33D-03 Max=3.26D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.41D-04 Max=7.00D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.74D-04 Max=2.00D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=4.12D-05 Max=5.12D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=8.89D-06 Max=1.05D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.90D-06 Max=2.32D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=4.83D-07 Max=4.55D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=9.44D-08 Max=1.03D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 18 RMS=1.77D-08 Max=1.53D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=3.15D-09 Max=3.18D-08 NDo= 54 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 0.001917636 -0.063767886 0.019550624 2 6 0.001919645 0.063771842 -0.019555934 3 6 0.004241285 0.006606109 0.007140682 4 6 -0.002305051 -0.002099466 0.004347456 5 6 -0.002304404 0.002099227 -0.004346727 6 6 0.004241712 -0.006605280 -0.007139261 7 6 0.001930766 -0.010094351 0.016381875 8 6 0.001935489 0.010093251 -0.016383566 9 1 0.001435112 0.000026468 0.002621724 10 1 -0.000479969 -0.000887346 0.001401867 11 1 -0.000479809 0.000887366 -0.001401843 12 1 0.001435293 -0.000026252 -0.002621676 13 1 -0.002277532 0.002455728 0.003921158 14 1 -0.002277517 -0.002457014 -0.003921450 15 16 -0.004541344 -0.000007152 0.000007133 16 8 -0.002195176 0.000019668 0.001046029 17 8 -0.002196136 -0.000014912 -0.001048092 ------------------------------------------------------------------- Cartesian Forces: Max 0.063771842 RMS 0.014034394 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 = 0.000003473 at pt 19 Maximum DWI gradient std dev = 0.001421637 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 3.21876 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674877 0.909545 -0.275909 2 6 0 -0.674876 -0.909515 0.276056 3 6 0 -1.923372 -1.477011 -0.190919 4 6 0 -3.003418 -0.680069 -0.286668 5 6 0 -3.003467 0.680044 0.286573 6 6 0 -1.923425 1.477008 0.190966 7 6 0 0.528307 1.142451 -0.755975 8 6 0 0.528314 -1.142342 0.756135 9 1 0 -1.912774 -2.503939 -0.564155 10 1 0 -3.925942 -0.993418 -0.776865 11 1 0 -3.926057 0.993370 0.776661 12 1 0 -1.912889 2.503928 0.564225 13 1 0 0.915454 1.917659 -1.397931 14 1 0 0.915505 -1.917460 1.398170 15 16 0 1.688450 0.000015 -0.000025 16 8 0 2.428827 -0.726259 -1.006830 17 8 0 2.429110 0.726138 1.006677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.900959 0.000000 3 C 2.694737 1.448743 0.000000 4 C 2.819413 2.406535 1.345654 0.000000 5 C 2.406530 2.819423 2.459165 1.475979 0.000000 6 C 1.448744 2.694737 2.978601 2.459167 1.345654 7 C 1.316192 2.592933 3.632024 4.001864 3.711355 8 C 2.592879 1.316188 2.649467 3.711370 4.001881 9 H 3.642437 2.186443 1.092703 2.143130 3.471469 10 H 3.800216 3.418349 2.141841 1.090656 2.186855 11 H 3.418347 3.800230 3.324115 2.186853 1.090656 12 H 2.186448 3.642432 4.051941 3.471471 2.143129 13 H 2.191890 3.650246 4.586894 4.831217 4.441530 14 H 3.650179 2.191895 3.283050 4.441596 4.831254 15 S 2.547287 2.547308 3.906828 4.749559 4.749597 16 O 3.583724 3.363384 4.491210 5.479968 5.758507 17 O 3.363540 3.583839 5.023166 5.758691 5.480290 6 7 8 9 10 6 C 0.000000 7 C 2.649456 0.000000 8 C 3.632001 2.739845 0.000000 9 H 4.051946 4.392247 3.091282 0.000000 10 H 3.324120 4.939909 4.713031 2.525819 0.000000 11 H 2.141840 4.713020 4.939950 4.252324 2.522056 12 H 1.092702 3.091276 4.392218 5.133417 4.252333 13 H 3.282986 1.078396 3.762112 5.314564 5.683239 14 H 4.586859 3.762089 1.078394 3.491968 5.387415 15 S 3.906870 1.795147 1.795180 4.422312 5.754284 16 O 5.023067 2.677121 2.625475 4.712283 6.364538 17 O 4.491520 2.625512 2.677128 5.634969 6.820893 11 12 13 14 15 11 H 0.000000 12 H 2.525819 0.000000 13 H 5.387336 3.491889 0.000000 14 H 5.683302 5.314503 4.746190 0.000000 15 S 5.754362 4.422398 2.495802 2.495816 0.000000 16 O 6.820741 5.634964 3.071411 3.081091 1.445437 17 O 6.364941 4.712670 3.081075 3.071299 1.445435 16 17 16 O 0.000000 17 O 2.482674 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4047898 0.7229721 0.6341134 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.9924357310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000135 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.985268406466E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.12D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.32D-03 Max=3.22D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.23D-04 Max=7.62D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.91D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.79D-05 Max=4.70D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=8.38D-06 Max=9.46D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.82D-06 Max=2.12D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=4.39D-07 Max=3.95D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=8.19D-08 Max=9.25D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 14 RMS=1.49D-08 Max=1.21D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=2.84D-08 NDo= 54 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 0.001670975 -0.063606705 0.019625137 2 6 0.001672972 0.063610936 -0.019630333 3 6 0.004745066 0.007648301 0.007172769 4 6 -0.002687693 -0.002304956 0.004849391 5 6 -0.002687083 0.002304704 -0.004848662 6 6 0.004745401 -0.007647458 -0.007171346 7 6 0.000302403 -0.009501742 0.016499478 8 6 0.000306748 0.009500042 -0.016500956 9 1 0.001562693 0.000104809 0.002719404 10 1 -0.000520444 -0.000985753 0.001547588 11 1 -0.000520272 0.000985756 -0.001547549 12 1 0.001562881 -0.000104608 -0.002719291 13 1 -0.002408998 0.002359606 0.003945112 14 1 -0.002408997 -0.002360903 -0.003945452 15 16 -0.001550230 -0.000006697 0.000006651 16 8 -0.001892306 -0.000211562 0.000645229 17 8 -0.001893115 0.000216231 -0.000647171 ------------------------------------------------------------------- Cartesian Forces: Max 0.063610936 RMS 0.014018066 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 = 0.000003885 at pt 19 Maximum DWI gradient std dev = 0.001387045 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 3.48705 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674287 0.884652 -0.268194 2 6 0 -0.674286 -0.884621 0.268340 3 6 0 -1.921422 -1.473800 -0.188086 4 6 0 -3.004552 -0.681014 -0.284657 5 6 0 -3.004600 0.680990 0.284562 6 6 0 -1.921475 1.473798 0.188133 7 6 0 0.528153 1.138806 -0.749450 8 6 0 0.528161 -1.138698 0.749609 9 1 0 -1.905190 -2.503340 -0.551266 10 1 0 -3.928492 -0.998283 -0.769304 11 1 0 -3.928606 0.998235 0.769100 12 1 0 -1.905304 2.503330 0.551336 13 1 0 0.903967 1.928683 -1.379584 14 1 0 0.904018 -1.928490 1.379821 15 16 0 1.688429 0.000014 -0.000024 16 8 0 2.428315 -0.726353 -1.006697 17 8 0 2.428598 0.726232 1.006544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.848836 0.000000 3 C 2.669093 1.452861 0.000000 4 C 2.807439 2.403622 1.345736 0.000000 5 C 2.403618 2.807448 2.457599 1.476166 0.000000 6 C 1.452861 2.669092 2.971511 2.457601 1.345736 7 C 1.319872 2.564373 3.625087 4.000972 3.709329 8 C 2.564322 1.319868 2.644243 3.709345 4.000991 9 H 3.615762 2.192517 1.091840 2.144888 3.470917 10 H 3.792941 3.417525 2.142956 1.090508 2.187273 11 H 3.417524 3.792955 3.325048 2.187271 1.090508 12 H 2.192521 3.615757 4.045314 3.470919 2.144888 13 H 2.194556 3.622322 4.580326 4.825548 4.427530 14 H 3.622261 2.194561 3.263156 4.427596 4.825586 15 S 2.537111 2.537128 3.903655 4.750672 4.750710 16 O 3.573074 3.358109 4.488765 5.480824 5.758865 17 O 3.358266 3.573189 5.018960 5.759050 5.481145 6 7 8 9 10 6 C 0.000000 7 C 2.644231 0.000000 8 C 3.625066 2.726573 0.000000 9 H 4.045318 4.384707 3.078266 0.000000 10 H 3.325054 4.942593 4.710474 2.531104 0.000000 11 H 2.142956 4.710462 4.942634 4.254245 2.520470 12 H 1.091839 3.078259 4.384681 5.126643 4.254253 13 H 3.263094 1.078060 3.752802 5.312279 5.682625 14 H 4.580295 3.752782 1.078058 3.457051 5.370026 15 S 3.903697 1.790176 1.790206 4.414153 5.756578 16 O 5.018860 2.674997 2.620157 4.705780 6.367047 17 O 4.489074 2.620195 2.675003 5.624823 6.822036 11 12 13 14 15 11 H 0.000000 12 H 2.531103 0.000000 13 H 5.369948 3.456975 0.000000 14 H 5.682689 5.312222 4.742584 0.000000 15 S 5.756656 4.414239 2.497666 2.497679 0.000000 16 O 6.821884 5.624817 3.084136 3.076375 1.445140 17 O 6.367449 4.706166 3.076361 3.084028 1.445137 16 17 16 O 0.000000 17 O 2.482568 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4269434 0.7237997 0.6352948 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.3659553819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000141 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904976010941E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.08D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.32D-03 Max=3.18D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.11D-04 Max=8.11D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.58D-04 Max=1.96D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.55D-05 Max=4.27D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=8.06D-06 Max=9.38D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.74D-06 Max=1.84D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=4.03D-07 Max=3.52D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 43 RMS=7.24D-08 Max=8.39D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 12 RMS=1.30D-08 Max=9.52D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.54D-09 Max=2.58D-08 NDo= 54 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 0.001405667 -0.061958491 0.019282676 2 6 0.001407621 0.061962839 -0.019287657 3 6 0.005145049 0.008598345 0.007180184 4 6 -0.003069953 -0.002490356 0.005337365 5 6 -0.003069374 0.002490092 -0.005336643 6 6 0.005145269 -0.008597448 -0.007178773 7 6 -0.001145401 -0.008911822 0.016538607 8 6 -0.001141497 0.008909616 -0.016539935 9 1 0.001667812 0.000189747 0.002772026 10 1 -0.000550423 -0.001076945 0.001672947 11 1 -0.000550240 0.001076932 -0.001672894 12 1 0.001667998 -0.000189557 -0.002771855 13 1 -0.002520703 0.002238199 0.003920030 14 1 -0.002520727 -0.002239488 -0.003920412 15 16 0.001253902 -0.000006233 0.000006145 16 8 -0.001562164 -0.000414773 0.000251467 17 8 -0.001562835 0.000419342 -0.000253280 ------------------------------------------------------------------- Cartesian Forces: Max 0.061962839 RMS 0.013731726 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= -0.0003753436 Current lowest Hessian eigenvalue = 0.0003065323 Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004441 at pt 19 Maximum DWI gradient std dev = 0.001429598 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 3.75534 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673792 0.860029 -0.260487 2 6 0 -0.673790 -0.859996 0.260631 3 6 0 -1.919281 -1.470139 -0.185172 4 6 0 -3.005873 -0.682058 -0.282391 5 6 0 -3.005921 0.682033 0.282296 6 6 0 -1.919334 1.470138 0.185220 7 6 0 0.527450 1.135303 -0.742741 8 6 0 0.527460 -1.135196 0.742900 9 1 0 -1.896956 -2.502318 -0.537867 10 1 0 -3.931242 -1.003712 -0.760968 11 1 0 -3.931355 1.003663 0.760764 12 1 0 -1.897069 2.502309 0.537938 13 1 0 0.891690 1.939385 -1.360945 14 1 0 0.891741 -1.939198 1.361180 15 16 0 1.688819 0.000013 -0.000023 16 8 0 2.427892 -0.726506 -1.006679 17 8 0 2.428176 0.726387 1.006526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.797235 0.000000 3 C 2.643218 1.456799 0.000000 4 C 2.795910 2.401072 1.345810 0.000000 5 C 2.401067 2.795919 2.455841 1.476352 0.000000 6 C 1.456799 2.643216 2.963514 2.455844 1.345810 7 C 1.323377 2.535932 3.617417 3.999887 3.706868 8 C 2.535886 1.323374 2.638190 3.706884 3.999907 9 H 3.588655 2.197943 1.091002 2.146698 3.470239 10 H 3.786158 3.416916 2.144080 1.090323 2.187774 11 H 3.416915 3.786171 3.326099 2.187772 1.090324 12 H 2.197947 3.588649 4.037787 3.470241 2.146697 13 H 2.196986 3.593991 4.572620 4.819360 4.412771 14 H 3.593935 2.196991 3.242386 4.412836 4.819400 15 S 2.527726 2.527741 3.900514 4.752376 4.752414 16 O 3.562912 3.353256 4.486177 5.482004 5.759494 17 O 3.353414 3.563027 5.014504 5.759679 5.482324 6 7 8 9 10 6 C 0.000000 7 C 2.638177 0.000000 8 C 3.617398 2.713355 0.000000 9 H 4.037791 4.376300 3.063849 0.000000 10 H 3.326105 4.945266 4.707327 2.536516 0.000000 11 H 2.144080 4.707314 4.945308 4.256422 2.518973 12 H 1.091001 3.063843 4.376276 5.118949 4.256430 13 H 3.242326 1.077680 3.743244 5.308741 5.681766 14 H 4.572592 3.743227 1.077678 3.420572 5.351617 15 S 3.900558 1.785859 1.785886 4.405532 5.759478 16 O 5.014404 2.673514 2.615282 4.698681 6.369914 17 O 4.486485 2.615321 2.673521 5.613951 6.823449 11 12 13 14 15 11 H 0.000000 12 H 2.536515 0.000000 13 H 5.351541 3.420499 0.000000 14 H 5.681830 5.308688 4.738499 0.000000 15 S 5.759554 4.405619 2.499738 2.499749 0.000000 16 O 6.823296 5.613944 3.097160 3.071992 1.444789 17 O 6.370315 4.699065 3.071981 3.097056 1.444786 16 17 16 O 0.000000 17 O 2.482719 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4492767 0.7245763 0.6364203 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.7428901670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000148 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826977740881E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.04D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.32D-03 Max=3.15D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.02D-04 Max=8.47D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.53D-04 Max=1.98D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.53D-05 Max=3.86D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.81D-06 Max=9.23D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.67D-06 Max=1.59D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.74D-07 Max=3.37D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 43 RMS=6.56D-08 Max=7.69D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 4 RMS=1.18D-08 Max=8.69D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=2.29D-08 NDo= 54 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 0.001117071 -0.058619786 0.018455240 2 6 0.001118959 0.058624107 -0.018459918 3 6 0.005393997 0.009389100 0.007158427 4 6 -0.003443441 -0.002649976 0.005811763 5 6 -0.003442891 0.002649701 -0.005811050 6 6 0.005394090 -0.009388121 -0.007157049 7 6 -0.002348772 -0.008269954 0.016464356 8 6 -0.002345359 0.008267338 -0.016465583 9 1 0.001738715 0.000275023 0.002775844 10 1 -0.000570249 -0.001159255 0.001777870 11 1 -0.000570059 0.001159225 -0.001777802 12 1 0.001738891 -0.000274841 -0.002775625 13 1 -0.002594915 0.002093996 0.003845435 14 1 -0.002594975 -0.002095259 -0.003845851 15 16 0.003821633 -0.000005757 0.000005615 16 8 -0.001206073 -0.000587324 -0.000132891 17 8 -0.001206623 0.000591785 0.000131217 ------------------------------------------------------------------- Cartesian Forces: Max 0.058624107 RMS 0.013128669 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 = 0.000005136 at pt 19 Maximum DWI gradient std dev = 0.001580953 at pt 25 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.02363 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673398 0.835835 -0.252813 2 6 0 -0.673395 -0.835800 0.252955 3 6 0 -1.916954 -1.465980 -0.182111 4 6 0 -3.007426 -0.683221 -0.279796 5 6 0 -3.007474 0.683197 0.279702 6 6 0 -1.917007 1.465979 0.182159 7 6 0 0.526255 1.131902 -0.735716 8 6 0 0.526266 -1.131796 0.735875 9 1 0 -1.888015 -2.500831 -0.523832 10 1 0 -3.934230 -1.009844 -0.751682 11 1 0 -3.934343 1.009795 0.751478 12 1 0 -1.888127 2.500823 0.523904 13 1 0 0.878486 1.949912 -1.341771 14 1 0 0.878537 -1.949731 1.342004 15 16 0 1.689623 0.000012 -0.000022 16 8 0 2.427565 -0.726718 -1.006782 17 8 0 2.427848 0.726601 1.006629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.746472 0.000000 3 C 2.617209 1.460427 0.000000 4 C 2.784950 2.398917 1.345876 0.000000 5 C 2.398912 2.784958 2.453867 1.476528 0.000000 6 C 1.460427 2.617206 2.954500 2.453870 1.345875 7 C 1.326657 2.507685 3.608981 3.998679 3.704005 8 C 2.507642 1.326654 2.631292 3.704022 3.998701 9 H 3.561191 2.202504 1.090196 2.148566 3.469421 10 H 3.780004 3.416524 2.145198 1.090103 2.188382 11 H 3.416523 3.780017 3.327297 2.188380 1.090104 12 H 2.202508 3.561185 4.029244 3.469424 2.148566 13 H 2.198941 3.565343 4.563728 4.812639 4.397093 14 H 3.565294 2.198946 3.220514 4.397156 4.812678 15 S 2.519200 2.519212 3.897394 4.754718 4.754756 16 O 3.553310 3.348849 4.483463 5.483569 5.760430 17 O 3.349008 3.553425 5.009772 5.760615 5.483889 6 7 8 9 10 6 C 0.000000 7 C 2.631280 0.000000 8 C 3.608964 2.699983 0.000000 9 H 4.029248 4.366960 3.047928 0.000000 10 H 3.327303 4.948056 4.703586 2.542038 0.000000 11 H 2.145197 4.703572 4.948099 4.258916 2.517624 12 H 1.090195 3.047921 4.366937 5.110214 4.258924 13 H 3.220456 1.077269 3.733309 5.303929 5.680722 14 H 4.563702 3.733294 1.077267 3.382138 5.331945 15 S 3.897438 1.782090 1.782115 4.396371 5.763031 16 O 5.009672 2.672626 2.610724 4.690943 6.373200 17 O 4.483770 2.610764 2.672632 5.602258 6.825170 11 12 13 14 15 11 H 0.000000 12 H 2.542037 0.000000 13 H 5.331870 3.382069 0.000000 14 H 5.680786 5.303880 4.733905 0.000000 15 S 5.763107 4.396458 2.502068 2.502077 0.000000 16 O 6.825015 5.602251 3.110661 3.067906 1.444390 17 O 6.373600 4.691325 3.067897 3.110562 1.444387 16 17 16 O 0.000000 17 O 2.483135 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4718514 0.7252982 0.6374802 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1243174282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000158 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.753188488785E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.44D-02 Max=1.08D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.33D-03 Max=3.12D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.95D-04 Max=8.74D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.55D-04 Max=1.92D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.51D-05 Max=3.83D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.62D-06 Max=9.04D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.61D-06 Max=1.41D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.53D-07 Max=3.22D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 43 RMS=6.09D-08 Max=7.12D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=6.96D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.10D-08 NDo= 54 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 0.000797575 -0.053367506 0.017067774 2 6 0.000799373 0.053371649 -0.017072059 3 6 0.005434949 0.009935446 0.007101105 4 6 -0.003799871 -0.002777525 0.006271635 5 6 -0.003799345 0.002777245 -0.006270932 6 6 0.005434905 -0.009934368 -0.007099786 7 6 -0.003233004 -0.007504919 0.016230669 8 6 -0.003230125 0.007501998 -0.016231845 9 1 0.001759977 0.000352756 0.002725479 10 1 -0.000580078 -0.001229971 0.001861525 11 1 -0.000579885 0.001229924 -0.001861442 12 1 0.001760136 -0.000352580 -0.002725223 13 1 -0.002609752 0.001929028 0.003718349 14 1 -0.002609856 -0.001930242 -0.003718791 15 16 0.006100917 -0.000005273 0.000005068 16 8 -0.000822733 -0.000725399 -0.000506412 17 8 -0.000823183 0.000729736 0.000504884 ------------------------------------------------------------------- Cartesian Forces: Max 0.053371649 RMS 0.012160796 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 = 0.000005926 at pt 19 Maximum DWI gradient std dev = 0.001873469 at pt 17 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.29190 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673125 0.812308 -0.245211 2 6 0 -0.673122 -0.812271 0.245351 3 6 0 -1.914452 -1.461252 -0.178798 4 6 0 -3.009286 -0.684545 -0.276744 5 6 0 -3.009334 0.684520 0.276650 6 6 0 -1.914505 1.461252 0.178847 7 6 0 0.524624 1.128588 -0.728190 8 6 0 0.524636 -1.128483 0.728348 9 1 0 -1.878307 -2.498834 -0.508940 10 1 0 -3.937540 -1.016910 -0.741126 11 1 0 -3.937651 1.016861 0.740923 12 1 0 -1.878419 2.498827 0.509014 13 1 0 0.864206 1.960472 -1.321686 14 1 0 0.864256 -1.960298 1.321916 15 16 0 1.690874 0.000011 -0.000021 16 8 0 2.427349 -0.726992 -1.007025 17 8 0 2.427632 0.726876 1.006871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.697029 0.000000 3 C 2.591212 1.463550 0.000000 4 C 2.774745 2.397199 1.345930 0.000000 5 C 2.397194 2.774753 2.451640 1.476681 0.000000 6 C 1.463550 2.591209 2.944306 2.451643 1.345930 7 C 1.329626 2.479780 3.599750 3.997471 3.700779 8 C 2.479742 1.329624 2.623509 3.700797 3.997494 9 H 3.533508 2.205883 1.089439 2.150505 3.468446 10 H 3.774701 3.416348 2.146284 1.089849 2.189132 11 H 3.416347 3.774714 3.328703 2.189130 1.089849 12 H 2.205886 3.533501 4.019529 3.468449 2.150505 13 H 2.200106 3.536536 4.553606 4.805409 4.380302 14 H 3.536492 2.200111 3.197250 4.380364 4.805449 15 S 2.511661 2.511670 3.894308 4.757805 4.757842 16 O 3.544396 3.344942 4.480662 5.485628 5.761746 17 O 3.345101 3.544511 5.004739 5.761931 5.485947 6 7 8 9 10 6 C 0.000000 7 C 2.623497 0.000000 8 C 3.599735 2.686238 0.000000 9 H 4.019533 4.356643 3.030327 0.000000 10 H 3.328709 4.951185 4.699235 2.547635 0.000000 11 H 2.146283 4.699221 4.951229 4.261827 2.516484 12 H 1.089438 3.030321 4.356622 5.100280 4.261835 13 H 3.197195 1.076840 3.722847 5.297862 5.679666 14 H 4.553584 3.722835 1.076838 3.341214 5.310684 15 S 3.894353 1.778779 1.778801 4.386603 5.767357 16 O 5.004638 2.672318 2.606344 4.682541 6.377034 17 O 4.480969 2.606386 2.672326 5.589633 6.827275 11 12 13 14 15 11 H 0.000000 12 H 2.547635 0.000000 13 H 5.310610 3.341149 0.000000 14 H 5.679731 5.297818 4.728749 0.000000 15 S 5.767433 4.386690 2.504713 2.504721 0.000000 16 O 6.827120 5.589626 3.124882 3.064029 1.443948 17 O 6.377432 4.682920 3.064023 3.124788 1.443944 16 17 16 O 0.000000 17 O 2.483850 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4947183 0.7259529 0.6384529 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5104839560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000171 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.685760431407E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=8.80D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.34D-03 Max=3.11D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.90D-04 Max=8.94D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.57D-04 Max=1.82D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.50D-05 Max=3.94D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.47D-06 Max=8.83D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.56D-06 Max=1.31D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.37D-07 Max=3.09D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 41 RMS=5.83D-08 Max=6.65D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=6.72D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.26D-09 Max=1.93D-08 NDo= 54 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 0.000441452 -0.046013053 0.015054156 2 6 0.000443125 0.046016872 -0.015057967 3 6 0.005195005 0.010123131 0.006999798 4 6 -0.004129979 -0.002865083 0.006713091 5 6 -0.004129476 0.002864809 -0.006712397 6 6 0.005194826 -0.010121952 -0.006998567 7 6 -0.003707011 -0.006525462 0.015776624 8 6 -0.003704700 0.006522351 -0.015777792 9 1 0.001710475 0.000412784 0.002613086 10 1 -0.000579798 -0.001284411 0.001921660 11 1 -0.000579604 0.001284347 -0.001921562 12 1 0.001710610 -0.000412611 -0.002612807 13 1 -0.002536890 0.001744530 0.003532699 14 1 -0.002537042 -0.001745669 -0.003533158 15 16 0.008025564 -0.000004782 0.000004511 16 8 -0.000408094 -0.000821861 -0.000867561 17 8 -0.000408465 0.000826061 0.000866184 ------------------------------------------------------------------- Cartesian Forces: Max 0.046016872 RMS 0.010791436 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 = 0.000006693 at pt 28 Maximum DWI gradient std dev = 0.002379303 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.56015 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673014 0.789861 -0.237751 2 6 0 -0.673010 -0.789822 0.237889 3 6 0 -1.911812 -1.455865 -0.175068 4 6 0 -3.011588 -0.686096 -0.273014 5 6 0 -3.011636 0.686071 0.272920 6 6 0 -1.911865 1.455865 0.175118 7 6 0 0.522635 1.125398 -0.719884 8 6 0 0.522648 -1.125296 0.720041 9 1 0 -1.867812 -2.496288 -0.492834 10 1 0 -3.941323 -1.025298 -0.728737 11 1 0 -3.941433 1.025249 0.728535 12 1 0 -1.867923 2.496282 0.492910 13 1 0 0.848715 1.971380 -1.300102 14 1 0 0.848764 -1.971213 1.300329 15 16 0 1.692656 0.000010 -0.000020 16 8 0 2.427276 -0.727334 -1.007447 17 8 0 2.427559 0.727220 1.007292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.649737 0.000000 3 C 2.565508 1.465871 0.000000 4 C 2.765614 2.395982 1.345973 0.000000 5 C 2.395977 2.765621 2.449121 1.476783 0.000000 6 C 1.465870 2.565505 2.932711 2.449124 1.345972 7 C 1.332147 2.452543 3.589746 3.996491 3.697261 8 C 2.452509 1.332145 2.614784 3.697280 3.996515 9 H 3.505907 2.207609 1.088758 2.152519 3.467293 10 H 3.770638 3.416385 2.147289 1.089563 2.190073 11 H 3.416384 3.770651 3.330433 2.190071 1.089564 12 H 2.207611 3.505900 4.008439 3.467296 2.152519 13 H 2.200053 3.507891 4.542270 4.797815 4.362192 14 H 3.507853 2.200059 3.172249 4.362253 4.797855 15 S 2.505349 2.505356 3.891324 4.761846 4.761883 16 O 3.536398 3.341637 4.477868 5.488382 5.763576 17 O 3.341797 3.536513 4.999397 5.763763 5.488700 6 7 8 9 10 6 C 0.000000 7 C 2.614771 0.000000 8 C 3.589734 2.671892 0.000000 9 H 4.008443 4.345389 3.010812 0.000000 10 H 3.330438 4.955047 4.694251 2.553215 0.000000 11 H 2.147288 4.694236 4.955092 4.265310 2.515628 12 H 1.088757 3.010807 4.345370 5.088954 4.265318 13 H 3.172197 1.076413 3.711697 5.290677 5.678996 14 H 4.542250 3.711688 1.076412 3.297108 5.287419 15 S 3.891370 1.775852 1.775871 4.376220 5.772694 16 O 4.999296 2.672633 2.601960 4.673522 6.381654 17 O 4.478174 2.602003 2.672641 5.575984 6.829917 11 12 13 14 15 11 H 0.000000 12 H 2.553214 0.000000 13 H 5.287348 3.297049 0.000000 14 H 5.679059 5.290636 4.722953 0.000000 15 S 5.772769 4.376308 2.507738 2.507745 0.000000 16 O 6.829761 5.575976 3.140153 3.060191 1.443470 17 O 6.382051 4.673899 3.060188 3.140065 1.443466 16 17 16 O 0.000000 17 O 2.484935 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178699 0.7265092 0.6392920 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.8992209577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000191 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.626954764745E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=9.18D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.35D-03 Max=3.23D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.87D-04 Max=9.09D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.59D-04 Max=1.71D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.49D-05 Max=4.00D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.37D-06 Max=8.66D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.52D-06 Max=1.25D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.27D-07 Max=2.98D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 35 RMS=5.70D-08 Max=6.27D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.06D-08 Max=6.47D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.19D-09 Max=1.81D-08 NDo= 54 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 0.000055716 -0.036541616 0.012397586 2 6 0.000057246 0.036544989 -0.012400840 3 6 0.004578555 0.009793054 0.006843930 4 6 -0.004421767 -0.002901407 0.007125799 5 6 -0.004421284 0.002901140 -0.007125113 6 6 0.004578263 -0.009791796 -0.006842825 7 6 -0.003661179 -0.005218273 0.015022657 8 6 -0.003659469 0.005215085 -0.015023837 9 1 0.001560965 0.000441308 0.002427780 10 1 -0.000568774 -0.001314022 0.001953762 11 1 -0.000568586 0.001313945 -0.001953649 12 1 0.001561072 -0.000441143 -0.002427498 13 1 -0.002338718 0.001540733 0.003278815 14 1 -0.002338919 -0.001541772 -0.003279282 15 16 0.009498023 -0.000004262 0.000003930 16 8 0.000044591 -0.000862135 -0.001212704 17 8 0.000044265 0.000866171 0.001211491 ------------------------------------------------------------------- Cartesian Forces: Max 0.036544989 RMS 0.009027636 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 = 0.000007147 at pt 28 Maximum DWI gradient std dev = 0.003280937 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.82832 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673132 0.769274 -0.230577 2 6 0 -0.673126 -0.769233 0.230712 3 6 0 -1.909157 -1.449739 -0.170637 4 6 0 -3.014572 -0.687992 -0.268200 5 6 0 -3.014619 0.687966 0.268107 6 6 0 -1.909210 1.449740 0.170688 7 6 0 0.520445 1.122509 -0.710364 8 6 0 0.520459 -1.122409 0.710521 9 1 0 -1.856711 -2.493201 -0.474982 10 1 0 -3.945866 -1.035647 -0.713524 11 1 0 -3.945975 1.035597 0.713323 12 1 0 -1.856821 2.493196 0.475060 13 1 0 0.832065 1.983115 -1.276123 14 1 0 0.832113 -1.982956 1.276347 15 16 0 1.695123 0.000009 -0.000019 16 8 0 2.427423 -0.727751 -1.008127 17 8 0 2.427705 0.727639 1.007972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.606173 0.000000 3 C 2.540742 1.466949 0.000000 4 C 2.758148 2.395387 1.346002 0.000000 5 C 2.395383 2.758155 2.446289 1.476783 0.000000 6 C 1.466948 2.540738 2.919501 2.446292 1.346001 7 C 1.334016 2.426711 3.579208 3.996219 3.693631 8 C 2.426682 1.334015 2.605114 3.693651 3.996244 9 H 3.479129 2.207021 1.088204 2.154572 3.465943 10 H 3.768523 3.416634 2.148112 1.089260 2.191270 11 H 3.416632 3.768536 3.332703 2.191269 1.089260 12 H 2.207023 3.479121 3.995798 3.465945 2.154572 13 H 2.198226 3.480169 4.529999 4.790338 4.342699 14 H 3.480137 2.198231 3.145257 4.342757 4.790378 15 S 2.500711 2.500715 3.888665 4.767231 4.767268 16 O 3.529746 3.339139 4.475330 5.492211 5.766182 17 O 3.339301 3.529861 4.993843 5.766369 5.492529 6 7 8 9 10 6 C 0.000000 7 C 2.605102 0.000000 8 C 3.579198 2.656797 0.000000 9 H 3.995802 4.333548 2.989219 0.000000 10 H 3.332709 4.960402 4.688656 2.558502 0.000000 11 H 2.148111 4.688640 4.960446 4.269603 2.515143 12 H 1.088204 2.989215 4.333532 5.076094 4.269611 13 H 3.145209 1.076026 3.699747 5.282873 5.679619 14 H 4.529982 3.699740 1.076025 3.249197 5.261755 15 S 3.888711 1.773264 1.773280 4.365457 5.779484 16 O 4.993742 2.673704 2.597310 4.664211 6.387520 17 O 4.475635 2.597354 2.673713 5.561402 6.833385 11 12 13 14 15 11 H 0.000000 12 H 2.558501 0.000000 13 H 5.261687 3.249144 0.000000 14 H 5.679682 5.282837 4.716442 0.000000 15 S 5.779558 4.365545 2.511179 2.511185 0.000000 16 O 6.833227 5.561393 3.156863 3.056040 1.442976 17 O 6.387915 4.664585 3.056040 3.156781 1.442972 16 17 16 O 0.000000 17 O 2.486527 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5410669 0.7268938 0.6398954 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2810563975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000219 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.578748233967E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=9.52D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.36D-03 Max=3.49D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.84D-04 Max=9.22D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.60D-04 Max=1.61D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.49D-05 Max=4.04D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.31D-06 Max=8.55D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.50D-06 Max=1.27D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.20D-07 Max=2.89D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.60D-08 Max=5.97D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.05D-08 Max=6.85D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.14D-09 Max=1.72D-08 NDo= 54 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 -0.000313760 -0.025438662 0.009225466 2 6 -0.000312422 0.025441467 -0.009228082 3 6 0.003470830 0.008733311 0.006622721 4 6 -0.004655850 -0.002870535 0.007484501 5 6 -0.004655386 0.002870292 -0.007483816 6 6 0.003470453 -0.008732024 -0.006621794 7 6 -0.002986918 -0.003465298 0.013877107 8 6 -0.002985818 0.003462158 -0.013878320 9 1 0.001274927 0.000419811 0.002158093 10 1 -0.000545659 -0.001302698 0.001949963 11 1 -0.000545481 0.001302608 -0.001949834 12 1 0.001275002 -0.000419655 -0.002157835 13 1 -0.001969742 0.001317362 0.002944831 14 1 -0.001969988 -0.001318267 -0.002945297 15 16 0.010365240 -0.000003710 0.000003338 16 8 0.000542447 -0.000815654 -0.001531495 17 8 0.000542126 0.000819492 0.001530453 ------------------------------------------------------------------- Cartesian Forces: Max 0.025441467 RMS 0.006994653 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 = 0.000006708 at pt 28 Maximum DWI gradient std dev = 0.004781566 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26794 NET REACTION COORDINATE UP TO THIS POINT = 5.09625 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673555 0.752062 -0.223988 2 6 0 -0.673549 -0.752019 0.224122 3 6 0 -1.906879 -1.443026 -0.165041 4 6 0 -3.018646 -0.690415 -0.261615 5 6 0 -3.018693 0.690390 0.261522 6 6 0 -1.906933 1.443028 0.165092 7 6 0 0.518446 1.120444 -0.699056 8 6 0 0.518461 -1.120346 0.699211 9 1 0 -1.845958 -2.489815 -0.454819 10 1 0 -3.951666 -1.048840 -0.693908 11 1 0 -3.951773 1.048789 0.693708 12 1 0 -1.846068 2.489812 0.454900 13 1 0 0.815155 1.996298 -1.248663 14 1 0 0.815200 -1.996148 1.248883 15 16 0 1.698511 0.000008 -0.000018 16 8 0 2.427954 -0.728222 -1.009212 17 8 0 2.428237 0.728112 1.009056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569415 0.000000 3 C 2.518526 1.466302 0.000000 4 C 2.753472 2.395666 1.346022 0.000000 5 C 2.395662 2.753479 2.443266 1.476582 0.000000 6 C 1.466301 2.518522 2.904874 2.443269 1.346021 7 C 1.335014 2.404003 3.569139 3.997698 3.690394 8 C 2.403978 1.335013 2.594866 3.690414 3.997724 9 H 3.455081 2.203507 1.087865 2.156471 3.464413 10 H 3.769627 3.417154 2.148543 1.088978 2.192763 11 H 3.417152 3.769639 3.335893 2.192761 1.088978 12 H 2.203508 3.455073 3.981864 3.464416 2.156471 13 H 2.194160 3.455225 4.518037 4.784425 4.322551 14 H 3.455199 2.194165 3.116863 4.322605 4.784464 15 S 2.498489 2.498490 3.886955 4.774588 4.774625 16 O 3.525220 3.337813 4.473740 5.497798 5.770025 17 O 3.337976 3.525334 4.988544 5.770213 5.498115 6 7 8 9 10 6 C 0.000000 7 C 2.594856 0.000000 8 C 3.569132 2.641267 0.000000 9 H 3.981867 4.322504 2.966094 0.000000 10 H 3.335899 4.968675 4.682727 2.562729 0.000000 11 H 2.148542 4.682712 4.968719 4.274961 2.515060 12 H 1.087865 2.966093 4.322491 5.062043 4.274969 13 H 3.116821 1.075743 3.687236 5.276071 5.683591 14 H 4.518024 3.687231 1.075742 3.198135 5.234008 15 S 3.887004 1.771041 1.771055 4.355380 5.788443 16 O 4.988443 2.675815 2.592033 4.655845 6.395449 17 O 4.474045 2.592078 2.675826 5.546777 6.838187 11 12 13 14 15 11 H 0.000000 12 H 2.562728 0.000000 13 H 5.233945 3.198091 0.000000 14 H 5.683651 5.276039 4.709284 0.000000 15 S 5.788516 4.355469 2.514877 2.514882 0.000000 16 O 6.838028 5.546767 3.175133 3.050837 1.442525 17 O 6.395843 4.656216 3.050840 3.175059 1.442520 16 17 16 O 0.000000 17 O 2.488838 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5632705 0.7269384 0.6400392 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.6253649210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000260 0.000000 0.000000 Rot= 1.000000 0.000031 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.541904661695E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=9.84D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.37D-03 Max=3.72D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.82D-04 Max=9.31D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.61D-04 Max=1.53D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.48D-05 Max=4.08D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.29D-06 Max=8.51D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.49D-06 Max=1.30D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.16D-07 Max=2.82D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.54D-08 Max=5.75D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=6.02D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.10D-09 Max=1.66D-08 NDo= 54 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 -0.000541910 -0.014315776 0.005998158 2 6 -0.000540820 0.014317944 -0.006000078 3 6 0.001816734 0.006764120 0.006340079 4 6 -0.004794358 -0.002753704 0.007730983 5 6 -0.004793902 0.002753498 -0.007730292 6 6 0.001816348 -0.006762898 -0.006339387 7 6 -0.001686145 -0.001256289 0.012300820 8 6 -0.001685622 0.001253321 -0.012302049 9 1 0.000831652 0.000328583 0.001808361 10 1 -0.000508594 -0.001223159 0.001899546 11 1 -0.000508431 0.001223066 -0.001899404 12 1 0.000831697 -0.000328447 -0.001808154 13 1 -0.001404822 0.001079969 0.002527891 14 1 -0.001405099 -0.001080705 -0.002528342 15 16 0.010416064 -0.000003118 0.000002733 16 8 0.001078799 -0.000621306 -0.001795496 17 8 0.001078408 0.000624900 0.001794632 ------------------------------------------------------------------- Cartesian Forces: Max 0.014317944 RMS 0.005066415 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 = 0.000004697 at pt 33 Maximum DWI gradient std dev = 0.006760798 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26729 NET REACTION COORDINATE UP TO THIS POINT = 5.36355 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674221 0.740439 -0.218480 2 6 0 -0.674213 -0.740394 0.218612 3 6 0 -1.905919 -1.436699 -0.157810 4 6 0 -3.024202 -0.693507 -0.252539 5 6 0 -3.024249 0.693481 0.252448 6 6 0 -1.905973 1.436703 0.157862 7 6 0 0.517452 1.120309 -0.685765 8 6 0 0.517467 -1.120214 0.685919 9 1 0 -1.838295 -2.487049 -0.432636 10 1 0 -3.959238 -1.065094 -0.668617 11 1 0 -3.959343 1.065042 0.668419 12 1 0 -1.838404 2.487047 0.432719 13 1 0 0.801076 2.011077 -1.217787 14 1 0 0.801118 -2.010937 1.218002 15 16 0 1.702905 0.000007 -0.000017 16 8 0 2.429137 -0.728589 -1.010863 17 8 0 2.429419 0.728482 1.010707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543993 0.000000 3 C 2.502137 1.464115 0.000000 4 C 2.753139 2.397213 1.346056 0.000000 5 C 2.397208 2.753145 2.440623 1.476058 0.000000 6 C 1.464114 2.502134 2.890690 2.440627 1.346056 7 C 1.335193 2.387505 3.562268 4.002615 3.688641 8 C 2.387486 1.335193 2.585506 3.688659 4.002641 9 H 3.437675 2.197729 1.087812 2.157685 3.462888 10 H 3.775435 3.418185 2.148286 1.088802 2.194346 11 H 3.418184 3.775447 3.340347 2.194344 1.088802 12 H 2.197731 3.437667 3.968509 3.462891 2.157685 13 H 2.188524 3.436614 4.509827 4.783224 4.304737 14 H 3.436593 2.188529 3.090413 4.304786 4.783262 15 S 2.499339 2.499337 3.887497 4.784378 4.784415 16 O 3.523741 3.338044 4.474576 5.505924 5.775609 17 O 3.338207 3.523854 4.984837 5.775797 5.506240 6 7 8 9 10 6 C 0.000000 7 C 2.585498 0.000000 8 C 3.562264 2.627063 0.000000 9 H 3.968513 4.315860 2.944320 0.000000 10 H 3.340352 4.981670 4.677466 2.564379 0.000000 11 H 2.148285 4.677452 4.981714 4.281181 2.514985 12 H 1.087812 2.944323 4.315851 5.048808 4.281189 13 H 3.090377 1.075620 3.675529 5.274076 5.694296 14 H 4.509817 3.675526 1.075619 3.149252 5.207200 15 S 3.887547 1.769358 1.769369 4.348874 5.800115 16 O 4.984736 2.679301 2.585909 4.651614 6.406380 17 O 4.474879 2.585955 2.679315 5.535004 6.844851 11 12 13 14 15 11 H 0.000000 12 H 2.564378 0.000000 13 H 5.207144 3.149218 0.000000 14 H 5.694354 5.274050 4.702091 0.000000 15 S 5.800186 4.348965 2.518067 2.518071 0.000000 16 O 6.844690 5.534993 3.193614 3.043469 1.442246 17 O 6.406771 4.651982 3.043474 3.193549 1.442242 16 17 16 O 0.000000 17 O 2.491947 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5816581 0.7263627 0.6393645 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8620408163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000303 0.000000 0.000000 Rot= 1.000000 0.000052 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.514597933379E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.01D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.38D-03 Max=3.90D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.80D-04 Max=9.36D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.63D-04 Max=1.48D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.52D-05 Max=4.13D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.29D-06 Max=8.56D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.48D-06 Max=1.31D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.15D-07 Max=2.79D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.50D-08 Max=5.60D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=5.85D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.08D-09 Max=1.62D-08 NDo= 54 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 -0.000477603 -0.006089439 0.003593337 2 6 -0.000476828 0.006090996 -0.003594599 3 6 -0.000065706 0.004170498 0.006061932 4 6 -0.004766117 -0.002548519 0.007768985 5 6 -0.004765635 0.002548366 -0.007768280 6 6 -0.000065987 -0.004169457 -0.006061506 7 6 -0.000173172 0.000976773 0.010524958 8 6 -0.000173074 -0.000979466 -0.010526157 9 1 0.000315404 0.000173346 0.001448101 10 1 -0.000460318 -0.001056642 0.001798751 11 1 -0.000460171 0.001056559 -0.001798600 12 1 0.000315430 -0.000173235 -0.001447966 13 1 -0.000746798 0.000862489 0.002073085 14 1 -0.000747073 -0.000863051 -0.002073501 15 16 0.009565524 -0.000002517 0.000002154 16 8 0.001591344 -0.000200350 -0.001952005 17 8 0.001590781 0.000203649 0.001951311 ------------------------------------------------------------------- Cartesian Forces: Max 0.010526157 RMS 0.003810347 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 = 0.000001852 at pt 33 Maximum DWI gradient std dev = 0.007312202 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26632 NET REACTION COORDINATE UP TO THIS POINT = 5.62987 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674789 0.734836 -0.214184 2 6 0 -0.674781 -0.734789 0.214315 3 6 0 -1.907099 -1.432375 -0.149126 4 6 0 -3.030883 -0.697043 -0.241358 5 6 0 -3.030929 0.697017 0.241268 6 6 0 -1.907153 1.432380 0.149178 7 6 0 0.518053 1.122857 -0.671582 8 6 0 0.518068 -1.122766 0.671734 9 1 0 -1.836607 -2.486194 -0.410206 10 1 0 -3.968253 -1.082274 -0.639304 11 1 0 -3.968355 1.082220 0.639109 12 1 0 -1.836715 2.486194 0.410291 13 1 0 0.793494 2.026168 -1.186472 14 1 0 0.793531 -2.026037 1.186681 15 16 0 1.707761 0.000005 -0.000016 16 8 0 2.431097 -0.728469 -1.013018 17 8 0 2.431378 0.728365 1.012861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530820 0.000000 3 C 2.493917 1.461958 0.000000 4 C 2.757207 2.400058 1.346147 0.000000 5 C 2.400054 2.757214 2.439203 1.475239 0.000000 6 C 1.461957 2.493913 2.880244 2.439206 1.346147 7 C 1.335157 2.378763 3.561395 4.011493 3.689160 8 C 2.378748 1.335158 2.578973 3.689177 4.011519 9 H 3.429763 2.192552 1.087965 2.157746 3.461742 10 H 3.785435 3.419996 2.147371 1.088773 2.195418 11 H 3.419994 3.785446 3.345636 2.195416 1.088773 12 H 2.192554 3.429756 3.958924 3.461745 2.157746 13 H 2.183744 3.426502 4.508969 4.789047 4.293168 14 H 3.426486 2.183748 3.070865 4.293211 4.789084 15 S 2.502476 2.502472 3.891164 4.795713 4.795750 16 O 3.525042 3.339590 4.479032 5.516309 5.782643 17 O 3.339754 3.525155 4.984113 5.782832 5.516623 6 7 8 9 10 6 C 0.000000 7 C 2.578967 0.000000 8 C 3.561394 2.616739 0.000000 9 H 3.958927 4.317174 2.928143 0.000000 10 H 3.345642 4.999058 4.674135 2.562693 0.000000 11 H 2.147370 4.674122 4.999102 4.287073 2.513836 12 H 1.087964 2.928150 4.317169 5.039628 4.287081 13 H 3.070837 1.075616 3.666684 5.280286 5.712796 14 H 4.508963 3.666683 1.075615 3.111176 5.186473 15 S 3.891215 1.768389 1.768399 4.348791 5.813532 16 O 4.984012 2.683975 2.579445 4.654704 6.420009 17 O 4.479334 2.579493 2.683992 5.529394 6.852980 11 12 13 14 15 11 H 0.000000 12 H 2.562692 0.000000 13 H 5.186423 3.111153 0.000000 14 H 5.712850 5.280265 4.695979 0.000000 15 S 5.813601 4.348884 2.519701 2.519705 0.000000 16 O 6.852817 5.529383 3.209338 3.033806 1.442242 17 O 6.420396 4.655069 3.033813 3.209281 1.442238 16 17 16 O 0.000000 17 O 2.495306 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5934313 0.7250699 0.6377691 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.9347686767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000323 0.000000 0.000000 Rot= 1.000000 0.000075 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492812127694E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.04D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.38D-03 Max=4.04D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.78D-04 Max=9.37D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.63D-04 Max=1.45D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.56D-05 Max=4.19D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.31D-06 Max=8.66D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.48D-06 Max=1.33D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.15D-07 Max=2.77D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.48D-08 Max=5.50D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=5.73D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.08D-09 Max=1.59D-08 NDo= 54 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 -0.000243050 -0.002093392 0.002464703 2 6 -0.000242566 0.002094466 -0.002465482 3 6 -0.001398568 0.001984170 0.005897685 4 6 -0.004511980 -0.002299453 0.007568291 5 6 -0.004511438 0.002299364 -0.007567568 6 6 -0.001398632 -0.001983368 -0.005897470 7 6 0.000804543 0.002422560 0.009068803 8 6 0.000804424 -0.002424954 -0.009069921 9 1 -0.000062490 0.000023318 0.001204761 10 1 -0.000417324 -0.000856008 0.001668174 11 1 -0.000417185 0.000855947 -0.001668024 12 1 -0.000062460 -0.000023235 -0.001204695 13 1 -0.000257981 0.000714098 0.001689496 14 1 -0.000258219 -0.000714530 -0.001689852 15 16 0.008236362 -0.000001962 0.000001651 16 8 0.001968693 0.000423801 -0.001986793 17 8 0.001967870 -0.000420823 0.001986241 ------------------------------------------------------------------- Cartesian Forces: Max 0.009069921 RMS 0.003274255 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 = 0.000000167 at pt 21 Maximum DWI gradient std dev = 0.005854783 at pt 47 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26678 NET REACTION COORDINATE UP TO THIS POINT = 5.89665 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675090 0.732808 -0.210510 2 6 0 -0.675081 -0.732760 0.210640 3 6 0 -1.909928 -1.430285 -0.139523 4 6 0 -3.037815 -0.700642 -0.229228 5 6 0 -3.037860 0.700616 0.229139 6 6 0 -1.909982 1.430290 0.139576 7 6 0 0.519734 1.127311 -0.657588 8 6 0 0.519749 -1.127224 0.657739 9 1 0 -1.839907 -2.487367 -0.388137 10 1 0 -3.977738 -1.098141 -0.608860 11 1 0 -3.977837 1.098086 0.608666 12 1 0 -1.840014 2.487368 0.388222 13 1 0 0.791527 2.040407 -1.157066 14 1 0 0.791561 -2.040284 1.157269 15 16 0 1.712416 0.000004 -0.000015 16 8 0 2.433661 -0.727520 -1.015448 17 8 0 2.433940 0.727420 1.015290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524880 0.000000 3 C 2.491753 1.460822 0.000000 4 C 2.763621 2.403544 1.346312 0.000000 5 C 2.403540 2.763627 2.439033 1.474322 0.000000 6 C 1.460821 2.491750 2.874158 2.439036 1.346311 7 C 1.335334 2.375136 3.565522 4.022569 3.691182 8 C 2.375125 1.335335 2.575034 3.691198 4.022596 9 H 3.428976 2.189520 1.088180 2.156994 3.461121 10 H 3.797175 3.422371 2.146261 1.088843 2.195709 11 H 3.422370 3.797185 3.350924 2.195708 1.088844 12 H 2.189523 3.428969 3.953657 3.461124 2.156994 13 H 2.180997 3.422282 4.514305 4.799801 4.287284 14 H 3.422269 2.181001 3.058072 4.287322 4.799836 15 S 2.506292 2.506285 3.896994 4.807093 4.807129 16 O 3.527721 3.341795 4.486411 5.527740 5.790173 17 O 3.341959 3.527833 4.985827 5.790362 5.528051 6 7 8 9 10 6 C 0.000000 7 C 2.575031 0.000000 8 C 3.565524 2.610175 0.000000 9 H 3.953661 4.325091 2.917502 0.000000 10 H 3.350930 5.018193 4.672526 2.559099 0.000000 11 H 2.146260 4.672516 5.018236 4.291834 2.511132 12 H 1.088179 2.917514 4.325089 5.034951 4.291842 13 H 3.058050 1.075682 3.660774 5.293055 5.735582 14 H 4.514302 3.660773 1.075682 3.084280 5.172335 15 S 3.897047 1.767969 1.767976 4.353924 5.827046 16 O 4.985725 2.689159 2.573398 4.664114 6.434959 17 O 4.486710 2.573446 2.689177 5.529035 6.861498 11 12 13 14 15 11 H 0.000000 12 H 2.559099 0.000000 13 H 5.172293 3.084267 0.000000 14 H 5.735633 5.293039 4.691288 0.000000 15 S 5.827114 4.354018 2.519930 2.519932 0.000000 16 O 6.861332 5.529023 3.221502 3.023333 1.442424 17 O 6.435342 4.664475 3.023341 3.221452 1.442420 16 17 16 O 0.000000 17 O 2.498149 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5998396 0.7233431 0.6356412 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8850159910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000320 0.000000 0.000000 Rot= 1.000000 0.000098 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.473502916303E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.07D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.38D-03 Max=4.15D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.77D-04 Max=9.32D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.64D-04 Max=1.43D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.59D-05 Max=4.23D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.35D-06 Max=8.76D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.48D-06 Max=1.34D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.16D-07 Max=2.76D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.46D-08 Max=5.42D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=5.80D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.07D-09 Max=1.56D-08 NDo= 54 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 -0.000098192 -0.000564632 0.002068769 2 6 -0.000097917 0.000565320 -0.002069259 3 6 -0.001951905 0.000716027 0.005832413 4 6 -0.004087522 -0.002055484 0.007227120 5 6 -0.004086903 0.002055461 -0.007226373 6 6 -0.001951739 -0.000715429 -0.005832327 7 6 0.001122068 0.002964834 0.008076505 8 6 0.001121878 -0.002966947 -0.008077523 9 1 -0.000236796 -0.000064904 0.001098600 10 1 -0.000380855 -0.000693395 0.001538902 11 1 -0.000380716 0.000693359 -0.001538760 12 1 -0.000236748 0.000064967 -0.001098581 13 1 -0.000028430 0.000617566 0.001430228 14 1 -0.000028620 -0.000617916 -0.001430524 15 16 0.006952074 -0.000001508 0.000001249 16 8 0.002185711 0.001109957 -0.001972159 17 8 0.002184612 -0.001107276 0.001971719 ------------------------------------------------------------------- Cartesian Forces: Max 0.008077523 RMS 0.003017239 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 = 0.000000070 at pt 72 Maximum DWI gradient std dev = 0.005134213 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26781 NET REACTION COORDINATE UP TO THIS POINT = 6.16446 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675266 0.732326 -0.207002 2 6 0 -0.675257 -0.732277 0.207131 3 6 0 -1.913517 -1.429629 -0.129236 4 6 0 -3.044494 -0.704130 -0.216778 5 6 0 -3.044537 0.704104 0.216690 6 6 0 -1.913571 1.429636 0.129288 7 6 0 0.521766 1.132595 -0.643952 8 6 0 0.521780 -1.132511 0.644101 9 1 0 -1.845703 -2.489875 -0.365630 10 1 0 -3.987053 -1.112364 -0.578431 11 1 0 -3.987149 1.112308 0.578241 12 1 0 -1.845810 2.489877 0.365715 13 1 0 0.792247 2.053691 -1.129479 14 1 0 0.792277 -2.053575 1.129677 15 16 0 1.716662 0.000004 -0.000015 16 8 0 2.436637 -0.725604 -1.018061 17 8 0 2.436915 0.725508 1.017903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522028 0.000000 3 C 2.492663 1.460388 0.000000 4 C 2.770694 2.407026 1.346522 0.000000 5 C 2.407023 2.770699 2.439609 1.473438 0.000000 6 C 1.460388 2.492660 2.870929 2.439612 1.346522 7 C 1.335674 2.373805 3.572188 4.034135 3.693620 8 C 2.373797 1.335674 2.572353 3.693634 4.034161 9 H 3.431860 2.187956 1.088394 2.155954 3.460896 10 H 3.809039 3.424846 2.145224 1.088975 2.195475 11 H 3.424845 3.809049 3.355878 2.195473 1.088975 12 H 2.187958 3.431854 3.951214 3.460899 2.155955 13 H 2.179579 3.420777 4.522739 4.812399 4.284212 14 H 3.420767 2.179582 3.048852 4.284245 4.812431 15 S 2.510071 2.510063 3.903684 4.817820 4.817856 16 O 3.530909 3.344401 4.495498 5.539432 5.797581 17 O 3.344564 3.531020 4.988668 5.797771 5.539740 6 7 8 9 10 6 C 0.000000 7 C 2.572353 0.000000 8 C 3.572193 2.605721 0.000000 9 H 3.951217 4.336434 2.909806 0.000000 10 H 3.355884 5.037219 4.671677 2.555034 0.000000 11 H 2.145223 4.671668 5.037260 4.295626 2.507400 12 H 1.088393 2.909820 4.336435 5.033169 4.295634 13 H 3.048835 1.075786 3.656585 5.309071 5.759277 14 H 4.522738 3.656585 1.075785 3.063534 5.161929 15 S 3.903737 1.767822 1.767828 4.361607 5.839888 16 O 4.988565 2.694363 2.568079 4.677259 6.450322 17 O 4.495794 2.568127 2.694384 5.531154 6.869747 11 12 13 14 15 11 H 0.000000 12 H 2.555034 0.000000 13 H 5.161893 3.063529 0.000000 14 H 5.759325 5.309058 4.687582 0.000000 15 S 5.839954 4.361700 2.519497 2.519499 0.000000 16 O 6.869580 5.531139 3.231240 3.013338 1.442668 17 O 6.450699 4.677614 3.013346 3.231196 1.442663 16 17 16 O 0.000000 17 O 2.500175 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6035023 0.7214614 0.6333522 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.7785408566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000312 0.000000 0.000000 Rot= 1.000000 0.000123 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455582428593E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.09D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.38D-03 Max=4.24D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.83D-04 Max=9.25D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.41D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.61D-05 Max=4.27D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.38D-06 Max=8.84D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.48D-06 Max=1.36D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.17D-07 Max=2.75D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.45D-08 Max=5.35D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=5.84D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.07D-09 Max=1.53D-08 NDo= 54 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 -0.000073784 -0.000010173 0.001890970 2 6 -0.000073636 0.000010546 -0.001891305 3 6 -0.002053704 0.000086799 0.005787761 4 6 -0.003610839 -0.001826623 0.006838903 5 6 -0.003610157 0.001826659 -0.006838131 6 6 -0.002053333 -0.000086353 -0.005787736 7 6 0.001102433 0.003003741 0.007362682 8 6 0.001102230 -0.003005615 -0.007363601 9 1 -0.000291415 -0.000103097 0.001062195 10 1 -0.000339830 -0.000575489 0.001425251 11 1 -0.000339690 0.000575476 -0.001425118 12 1 -0.000291345 0.000103146 -0.001062204 13 1 0.000048036 0.000543086 0.001259256 14 1 0.000047887 -0.000543378 -0.001259502 15 16 0.005866660 -0.000001145 0.000000922 16 8 0.002285913 0.001757335 -0.001971260 17 8 0.002284572 -0.001754913 0.001970917 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363601 RMS 0.002827640 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.004875278 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26816 NET REACTION COORDINATE UP TO THIS POINT = 6.43262 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675465 0.732455 -0.203560 2 6 0 -0.675456 -0.732405 0.203689 3 6 0 -1.917343 -1.429762 -0.118356 4 6 0 -3.050744 -0.707444 -0.204235 5 6 0 -3.050787 0.707419 0.204149 6 6 0 -1.917396 1.429769 0.118409 7 6 0 0.523768 1.138089 -0.630612 8 6 0 0.523782 -1.138008 0.630759 9 1 0 -1.852454 -2.493123 -0.342138 10 1 0 -3.995902 -1.125226 -0.548256 11 1 0 -3.995995 1.125171 0.548068 12 1 0 -1.852558 2.493127 0.342223 13 1 0 0.793855 2.066150 -1.103177 14 1 0 0.793882 -2.066042 1.103370 15 16 0 1.720494 0.000003 -0.000014 16 8 0 2.439895 -0.722698 -1.020873 17 8 0 2.440171 0.722605 1.020714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520416 0.000000 3 C 2.494935 1.460240 0.000000 4 C 2.777636 2.410191 1.346743 0.000000 5 C 2.410188 2.777641 2.440542 1.472622 0.000000 6 C 1.460241 2.494932 2.869316 2.440545 1.346743 7 C 1.336066 2.373382 3.579844 4.045359 3.695909 8 C 2.373376 1.336067 2.570095 3.695922 4.045385 9 H 3.436402 2.187094 1.088589 2.154894 3.460910 10 H 3.820353 3.427111 2.144287 1.089135 2.194981 11 H 3.427111 3.820362 3.360446 2.194980 1.089135 12 H 2.187097 3.436396 3.950365 3.460913 2.154894 13 H 2.178751 3.420334 4.532313 4.825129 4.282116 14 H 3.420326 2.178754 3.041087 4.282146 4.825159 15 S 2.513670 2.513661 3.910510 4.827722 4.827757 16 O 3.534252 3.347395 4.505551 5.551058 5.804610 17 O 3.347556 3.534362 4.991802 5.804799 5.551362 6 7 8 9 10 6 C 0.000000 7 C 2.570096 0.000000 8 C 3.579851 2.602244 0.000000 9 H 3.950368 4.349178 2.903337 0.000000 10 H 3.360451 5.055373 4.670951 2.551078 0.000000 11 H 2.144286 4.670944 5.055413 4.298754 2.503240 12 H 1.088589 2.903354 4.349182 5.032995 4.298762 13 H 3.041074 1.075901 3.653232 5.326266 5.782266 14 H 4.532314 3.653232 1.075900 3.045486 5.153158 15 S 3.910562 1.767779 1.767784 4.370204 5.851828 16 O 4.991699 2.699328 2.563563 4.692477 6.465669 17 O 4.505843 2.563611 2.699350 5.533977 6.877440 11 12 13 14 15 11 H 0.000000 12 H 2.551078 0.000000 13 H 5.153127 3.045487 0.000000 14 H 5.782311 5.326256 4.684427 0.000000 15 S 5.851892 4.370296 2.518847 2.518850 0.000000 16 O 6.877272 5.533960 3.239428 3.004386 1.442909 17 O 6.466041 4.692826 3.004394 3.239390 1.442905 16 17 16 O 0.000000 17 O 2.501395 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6059934 0.7195595 0.6310884 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.6529645345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000303 0.000000 0.000000 Rot= 1.000000 0.000147 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.438768900147E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.11D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.37D-03 Max=4.32D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.90D-04 Max=9.28D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.40D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.62D-05 Max=4.31D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.41D-06 Max=8.91D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.47D-06 Max=1.37D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.18D-07 Max=2.74D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.43D-08 Max=5.28D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=5.87D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.07D-09 Max=1.50D-08 NDo= 54 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 -0.000108007 0.000176796 0.001736667 2 6 -0.000107946 -0.000176681 -0.001736931 3 6 -0.001970220 -0.000214477 0.005726910 4 6 -0.003159573 -0.001613288 0.006449562 5 6 -0.003158850 0.001613379 -0.006448774 6 6 -0.001969698 0.000214804 -0.005726902 7 6 0.000972309 0.002835800 0.006781671 8 6 0.000972122 -0.002837469 -0.006782513 9 1 -0.000294981 -0.000114047 0.001046301 10 1 -0.000296779 -0.000486533 0.001325986 11 1 -0.000296637 0.000486538 -0.001325859 12 1 -0.000294889 0.000114086 -0.001046324 13 1 0.000063454 0.000480521 0.001134050 14 1 0.000063339 -0.000480765 -0.001134258 15 16 0.004976393 -0.000000870 0.000000670 16 8 0.002305746 0.002327946 -0.002002952 17 8 0.002304218 -0.002325741 0.002002695 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782513 RMS 0.002663235 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 = 0.000000042 at pt 23 Maximum DWI gradient std dev = 0.004817361 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 6.70085 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675758 0.732803 -0.200234 2 6 0 -0.675749 -0.732753 0.200361 3 6 0 -1.921171 -1.430319 -0.106945 4 6 0 -3.056539 -0.710561 -0.191679 5 6 0 -3.056580 0.710535 0.191594 6 6 0 -1.921223 1.430327 0.106998 7 6 0 0.525612 1.143515 -0.617538 8 6 0 0.525626 -1.143437 0.617684 9 1 0 -1.859445 -2.496737 -0.317543 10 1 0 -4.004186 -1.136973 -0.518365 11 1 0 -4.004275 1.136917 0.518179 12 1 0 -1.859547 2.496741 0.317627 13 1 0 0.795612 2.077876 -1.077845 14 1 0 0.795638 -2.077774 1.078034 15 16 0 1.723958 0.000002 -0.000014 16 8 0 2.443340 -0.718818 -1.023931 17 8 0 2.443614 0.718728 1.023772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519319 0.000000 3 C 2.497769 1.460175 0.000000 4 C 2.784150 2.412955 1.346957 0.000000 5 C 2.412952 2.784154 2.441626 1.471874 0.000000 6 C 1.460176 2.497767 2.868636 2.441629 1.346957 7 C 1.336457 2.373312 3.587767 4.055954 3.697874 8 C 2.373308 1.336458 2.567918 3.697886 4.055979 9 H 3.441628 2.186550 1.088765 2.153904 3.461062 10 H 3.830887 3.429060 2.143425 1.089304 2.194375 11 H 3.429059 3.830896 3.364640 2.194374 1.089305 12 H 2.186553 3.441622 3.950426 3.461065 2.153904 13 H 2.178154 3.420286 4.542136 4.837328 4.280244 14 H 3.420280 2.178157 3.033879 4.280270 4.837357 15 S 2.517086 2.517076 3.917169 4.836816 4.836849 16 O 3.537578 3.350792 4.516199 5.562498 5.811168 17 O 3.350951 3.537687 4.994825 5.811358 5.562798 6 7 8 9 10 6 C 0.000000 7 C 2.567920 0.000000 8 C 3.587775 2.599216 0.000000 9 H 3.950429 4.362331 2.897349 0.000000 10 H 3.364646 5.072428 4.670101 2.547391 0.000000 11 H 2.143424 4.670094 5.072467 4.301415 2.498999 12 H 1.088764 2.897368 4.362337 5.033713 4.301422 13 H 3.033870 1.076018 3.650284 5.343639 5.803993 14 H 4.542137 3.650285 1.076017 3.028635 5.145085 15 S 3.917221 1.767764 1.767768 4.378962 5.862851 16 O 4.994721 2.703908 2.559850 4.708922 6.480821 17 O 4.516487 2.559898 2.703931 5.536665 6.884470 11 12 13 14 15 11 H 0.000000 12 H 2.547391 0.000000 13 H 5.145057 3.028640 0.000000 14 H 5.804036 5.343633 4.681585 0.000000 15 S 5.862913 4.379053 2.518155 2.518157 0.000000 16 O 6.884301 5.536645 3.246446 2.996655 1.443129 17 O 6.481187 4.709265 2.996663 3.246412 1.443125 16 17 16 O 0.000000 17 O 2.501924 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6080163 0.7176857 0.6289258 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5244227779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000293 0.000000 0.000000 Rot= 1.000000 0.000168 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.422937543131E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.13D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.37D-03 Max=4.39D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.96D-04 Max=9.41D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.39D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=4.33D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.42D-06 Max=8.97D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.47D-06 Max=1.38D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.19D-07 Max=2.73D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 35 RMS=5.41D-08 Max=5.22D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=5.88D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.06D-09 Max=1.47D-08 NDo= 54 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 -0.000155372 0.000225899 0.001562991 2 6 -0.000155363 -0.000225991 -0.001563231 3 6 -0.001826257 -0.000353970 0.005643155 4 6 -0.002762530 -0.001416596 0.006076464 5 6 -0.002761793 0.001416734 -0.006075662 6 6 -0.001825617 0.000354206 -0.005643144 7 6 0.000827903 0.002601763 0.006265524 8 6 0.000827734 -0.002603260 -0.006266306 9 1 -0.000279384 -0.000110913 0.001030794 10 1 -0.000256245 -0.000414895 0.001236887 11 1 -0.000256103 0.000414914 -0.001236765 12 1 -0.000279274 0.000110944 -0.001030823 13 1 0.000059578 0.000425801 0.001031325 14 1 0.000059490 -0.000426007 -0.001031500 15 16 0.004250909 -0.000000648 0.000000463 16 8 0.002266994 0.002814343 -0.002063033 17 8 0.002265328 -0.002812323 0.002062859 ------------------------------------------------------------------- Cartesian Forces: Max 0.006266306 RMS 0.002517456 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 = 0.000000045 at pt 23 Maximum DWI gradient std dev = 0.004867329 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 6.96910 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676158 0.733210 -0.197097 2 6 0 -0.676149 -0.733161 0.197224 3 6 0 -1.924908 -1.431101 -0.095054 4 6 0 -3.061905 -0.713468 -0.179148 5 6 0 -3.061944 0.713443 0.179065 6 6 0 -1.924958 1.431110 0.095107 7 6 0 0.527276 1.148758 -0.604741 8 6 0 0.527289 -1.148684 0.604885 9 1 0 -1.866366 -2.500476 -0.291937 10 1 0 -4.011896 -1.147745 -0.488779 11 1 0 -4.011982 1.147689 0.488597 12 1 0 -1.866465 2.500481 0.292021 13 1 0 0.797279 2.088911 -1.053374 14 1 0 0.797302 -2.088814 1.053558 15 16 0 1.727104 0.000002 -0.000013 16 8 0 2.446894 -0.713998 -1.027286 17 8 0 2.447165 0.713910 1.027126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518464 0.000000 3 C 2.500806 1.460119 0.000000 4 C 2.790159 2.415342 1.347157 0.000000 5 C 2.415340 2.790164 2.442757 1.471186 0.000000 6 C 1.460120 2.500804 2.868521 2.442760 1.347157 7 C 1.336827 2.373393 3.595645 4.065862 3.699507 8 C 2.373390 1.336828 2.565725 3.699518 4.065886 9 H 3.447073 2.186161 1.088922 2.153006 3.461289 10 H 3.840601 3.430698 2.142622 1.089473 2.193728 11 H 3.430698 3.840609 3.368484 2.193726 1.089473 12 H 2.186164 3.447068 3.951023 3.461292 2.153006 13 H 2.177648 3.420391 4.551831 4.848804 4.278367 14 H 3.420386 2.177650 3.026933 4.278390 4.848831 15 S 2.520338 2.520328 3.923555 4.845177 4.845209 16 O 3.540774 3.354577 4.527245 5.573707 5.817231 17 O 3.354735 3.540882 4.997538 5.817419 5.574002 6 7 8 9 10 6 C 0.000000 7 C 2.565728 0.000000 8 C 3.595653 2.596427 0.000000 9 H 3.951025 4.375417 2.891577 0.000000 10 H 3.368489 5.088364 4.669079 2.543998 0.000000 11 H 2.142622 4.669073 5.088401 4.303720 2.494851 12 H 1.088922 2.891596 4.375425 5.034935 4.303727 13 H 3.026926 1.076132 3.647566 5.360715 5.824334 14 H 4.551834 3.647567 1.076132 3.012466 5.137392 15 S 3.923605 1.767746 1.767749 4.387555 5.873018 16 O 4.997434 2.708014 2.556916 4.726146 6.495698 17 O 4.527527 2.556963 2.708038 5.538841 6.890806 11 12 13 14 15 11 H 0.000000 12 H 2.543998 0.000000 13 H 5.137368 3.012475 0.000000 14 H 5.824375 5.360710 4.678947 0.000000 15 S 5.873077 4.387644 2.517476 2.517478 0.000000 16 O 6.890635 5.538818 3.252416 2.990182 1.443323 17 O 6.496057 4.726481 2.990190 3.252385 1.443319 16 17 16 O 0.000000 17 O 2.501905 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6098487 0.7158530 0.6268926 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.3989920229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000281 0.000000 0.000000 Rot= 1.000000 0.000187 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.407996478353E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.14D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.37D-03 Max=4.45D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.02D-04 Max=9.51D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.37D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=4.35D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.43D-06 Max=9.01D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.47D-06 Max=1.39D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.19D-07 Max=2.73D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 35 RMS=5.38D-08 Max=5.15D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=5.89D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.06D-09 Max=1.45D-08 NDo= 54 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 -0.000195063 0.000224075 0.001374563 2 6 -0.000195091 -0.000224321 -0.001374807 3 6 -0.001670159 -0.000407842 0.005538985 4 6 -0.002422764 -0.001236770 0.005724489 5 6 -0.002422022 0.001236941 -0.005723677 6 6 -0.001669437 0.000408005 -0.005538958 7 6 0.000700671 0.002358457 0.005787943 8 6 0.000700521 -0.002359811 -0.005788684 9 1 -0.000257431 -0.000100476 0.001010219 10 1 -0.000220220 -0.000354654 0.001155118 11 1 -0.000220082 0.000354683 -0.001154998 12 1 -0.000257307 0.000100501 -0.001010249 13 1 0.000051411 0.000377183 0.000940633 14 1 0.000051343 -0.000377360 -0.000940781 15 16 0.003659365 -0.000000478 0.000000302 16 8 0.002184014 0.003220125 -0.002140430 17 8 0.002182251 -0.003218260 0.002140333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005788684 RMS 0.002387697 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 = 0.000000044 at pt 23 Maximum DWI gradient std dev = 0.004961213 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 7.23736 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676650 0.733610 -0.194208 2 6 0 -0.676641 -0.733561 0.194335 3 6 0 -1.928516 -1.431986 -0.082732 4 6 0 -3.066883 -0.716160 -0.166663 5 6 0 -3.066920 0.716136 0.166581 6 6 0 -1.928564 1.431994 0.082785 7 6 0 0.528776 1.153774 -0.592248 8 6 0 0.528789 -1.153702 0.592390 9 1 0 -1.873076 -2.504176 -0.265478 10 1 0 -4.019059 -1.157627 -0.459530 11 1 0 -4.019141 1.157572 0.459351 12 1 0 -1.873172 2.504181 0.265561 13 1 0 0.798798 2.099275 -1.029756 14 1 0 0.798820 -2.099183 1.029938 15 16 0 1.729978 0.000001 -0.000013 16 8 0 2.450485 -0.708281 -1.030973 17 8 0 2.450753 0.708197 1.030813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517748 0.000000 3 C 2.503877 1.460053 0.000000 4 C 2.795676 2.417412 1.347342 0.000000 5 C 2.417409 2.795681 2.443880 1.470552 0.000000 6 C 1.460053 2.503875 2.868759 2.443882 1.347342 7 C 1.337170 2.373558 3.603337 4.075112 3.700862 8 C 2.373556 1.337171 2.563509 3.700873 4.075136 9 H 3.452502 2.185855 1.089064 2.152193 3.461552 10 H 3.849529 3.432074 2.141873 1.089635 2.193073 11 H 3.432074 3.849536 3.371999 2.193072 1.089635 12 H 2.185858 3.452497 3.951934 3.461555 2.152194 13 H 2.177184 3.420568 4.561239 4.859537 4.276456 14 H 3.420564 2.177186 3.020190 4.276477 4.859563 15 S 2.523441 2.523430 3.929632 4.852889 4.852920 16 O 3.543755 3.358710 4.538563 5.584661 5.822788 17 O 3.358865 3.543862 4.999836 5.822976 5.584951 6 7 8 9 10 6 C 0.000000 7 C 2.563513 0.000000 8 C 3.603347 2.593803 0.000000 9 H 3.951936 4.388196 2.885944 0.000000 10 H 3.372004 5.103233 4.667920 2.540884 0.000000 11 H 2.141873 4.667914 5.103269 4.305737 2.490881 12 H 1.089064 2.885965 4.388205 5.036431 4.305743 13 H 3.020185 1.076243 3.645014 5.377248 5.843314 14 H 4.561242 3.645015 1.076242 2.996857 5.130010 15 S 3.929681 1.767716 1.767719 4.395836 5.882405 16 O 4.999731 2.711585 2.554726 4.743881 6.510258 17 O 4.538839 2.554773 2.711610 5.540326 6.896441 11 12 13 14 15 11 H 0.000000 12 H 2.540884 0.000000 13 H 5.129989 2.996868 0.000000 14 H 5.843353 5.377246 4.676472 0.000000 15 S 5.882462 4.395923 2.516827 2.516829 0.000000 16 O 6.896270 5.540300 3.257368 2.984955 1.443493 17 O 6.510610 4.744207 2.984963 3.257340 1.443489 16 17 16 O 0.000000 17 O 2.501474 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6115896 0.7140633 0.6249982 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2787521299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000268 0.000000 0.000000 Rot= 1.000000 0.000204 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.393868830054E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.15D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.37D-03 Max=4.51D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.06D-04 Max=9.58D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.36D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=4.37D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.44D-06 Max=9.04D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.46D-06 Max=1.40D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.20D-07 Max=2.72D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 35 RMS=5.37D-08 Max=5.08D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=5.90D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.05D-09 Max=1.43D-08 NDo= 54 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 -0.000220602 0.000204217 0.001184150 2 6 -0.000220655 -0.000204576 -0.001184417 3 6 -0.001518261 -0.000412206 0.005418016 4 6 -0.002133482 -0.001073110 0.005393933 5 6 -0.002132751 0.001073308 -0.005393114 6 6 -0.001517489 0.000412315 -0.005417967 7 6 0.000596866 0.002126725 0.005340151 8 6 0.000596736 -0.002127953 -0.005340870 9 1 -0.000234094 -0.000086337 0.000984475 10 1 -0.000188949 -0.000302896 0.001079285 11 1 -0.000188816 0.000302931 -0.001079166 12 1 -0.000233962 0.000086356 -0.000984502 13 1 0.000043512 0.000333874 0.000857732 14 1 0.000043460 -0.000334026 -0.000857862 15 16 0.003174382 -0.000000355 0.000000176 16 8 0.002067964 0.003552203 -0.002223797 17 8 0.002066143 -0.003550470 0.002223777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005418016 RMS 0.002271369 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 = 0.000000042 at pt 23 Maximum DWI gradient std dev = 0.005065129 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 7.50563 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677209 0.733975 -0.191603 2 6 0 -0.677200 -0.733928 0.191728 3 6 0 -1.931977 -1.432889 -0.070027 4 6 0 -3.071511 -0.718637 -0.154242 5 6 0 -3.071547 0.718613 0.154162 6 6 0 -1.932024 1.432897 0.070080 7 6 0 0.530141 1.158546 -0.580090 8 6 0 0.530153 -1.158478 0.580230 9 1 0 -1.879510 -2.507723 -0.238319 10 1 0 -4.025710 -1.166679 -0.430651 11 1 0 -4.025788 1.166625 0.430474 12 1 0 -1.879602 2.507729 0.238401 13 1 0 0.800175 2.108987 -1.007021 14 1 0 0.800196 -2.108899 1.007199 15 16 0 1.732618 0.000001 -0.000013 16 8 0 2.454050 -0.701717 -1.035015 17 8 0 2.454314 0.701636 1.034856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517129 0.000000 3 C 2.506895 1.459975 0.000000 4 C 2.800743 2.419226 1.347511 0.000000 5 C 2.419224 2.800747 2.444962 1.469966 0.000000 6 C 1.459976 2.506893 2.869209 2.444964 1.347511 7 C 1.337489 2.373780 3.610779 4.083755 3.702002 8 C 2.373779 1.337489 2.561293 3.702012 4.083778 9 H 3.457791 2.185598 1.089194 2.151456 3.461825 10 H 3.857731 3.433242 2.141176 1.089789 2.192432 11 H 3.433242 3.857738 3.375206 2.192430 1.089789 12 H 2.185601 3.457786 3.953016 3.461827 2.151456 13 H 2.176747 3.420790 4.570284 4.869563 4.274543 14 H 3.420787 2.176749 3.013664 4.274563 4.869587 15 S 2.526398 2.526388 3.935394 4.860029 4.860058 16 O 3.546454 3.363132 4.550060 5.595343 5.827838 17 O 3.363285 3.546560 5.001651 5.828025 5.595628 6 7 8 9 10 6 C 0.000000 7 C 2.561297 0.000000 8 C 3.610789 2.591321 0.000000 9 H 3.953018 4.400540 2.880445 0.000000 10 H 3.375211 5.117107 4.666674 2.538024 0.000000 11 H 2.141176 4.666668 5.117141 4.307508 2.487136 12 H 1.089193 2.880465 4.400550 5.038056 4.307514 13 H 3.013661 1.076349 3.642609 5.393109 5.861003 14 H 4.570288 3.642611 1.076348 2.981812 5.122944 15 S 3.935442 1.767673 1.767675 4.403741 5.891089 16 O 5.001545 2.714583 2.553238 4.761945 6.524472 17 O 4.550329 2.553284 2.714609 5.541028 6.901379 11 12 13 14 15 11 H 0.000000 12 H 2.538024 0.000000 13 H 5.122925 2.981825 0.000000 14 H 5.861040 5.393108 4.674146 0.000000 15 S 5.891143 4.403825 2.516215 2.516216 0.000000 16 O 6.901207 5.540999 3.261310 2.980945 1.443642 17 O 6.524816 4.762263 2.980952 3.261285 1.443638 16 17 16 O 0.000000 17 O 2.500753 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6132680 0.7123166 0.6232449 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.1643475039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000254 0.000000 0.000000 Rot= 1.000000 0.000220 0.000000 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.380488305480E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.45D-02 Max=1.16D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.38D-03 Max=4.57D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.11D-04 Max=9.65D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.34D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=4.38D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.44D-06 Max=9.05D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.46D-06 Max=1.41D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.20D-07 Max=2.72D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 35 RMS=5.37D-08 Max=5.02D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=5.90D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.05D-09 Max=1.42D-08 NDo= 54 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 -0.000232011 0.000178950 0.001001726 2 6 -0.000232082 -0.000179384 -0.001002022 3 6 -0.001375077 -0.000386611 0.005283262 4 6 -0.001885613 -0.000924592 0.005083738 5 6 -0.001884900 0.000924806 -0.005082914 6 6 -0.001374282 0.000386676 -0.005283193 7 6 0.000514454 0.001913407 0.004919844 8 6 0.000514338 -0.001914532 -0.004920557 9 1 -0.000211297 -0.000070527 0.000954833 10 1 -0.000161960 -0.000257971 0.001008746 11 1 -0.000161832 0.000258012 -0.001008627 12 1 -0.000211161 0.000070541 -0.000954854 13 1 0.000036929 0.000295400 0.000781075 14 1 0.000036891 -0.000295532 -0.000781190 15 16 0.002772829 -0.000000260 0.000000081 16 8 0.001928315 0.003818094 -0.002303577 17 8 0.001926460 -0.003816476 0.002303627 ------------------------------------------------------------------- Cartesian Forces: Max 0.005283262 RMS 0.002166002 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 = 0.000000039 at pt 23 Maximum DWI gradient std dev = 0.005166091 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 7.77389 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677808 0.734294 -0.189296 2 6 0 -0.677799 -0.734248 0.189421 3 6 0 -1.935282 -1.433751 -0.056984 4 6 0 -3.075822 -0.720897 -0.141899 5 6 0 -3.075856 0.720873 0.141822 6 6 0 -1.935326 1.433760 0.057037 7 6 0 0.531397 1.163076 -0.568291 8 6 0 0.531409 -1.163010 0.568429 9 1 0 -1.885635 -2.511035 -0.210596 10 1 0 -4.031883 -1.174949 -0.402166 11 1 0 -4.031957 1.174897 0.401993 12 1 0 -1.885723 2.511041 0.210678 13 1 0 0.801429 2.118069 -0.985199 14 1 0 0.801448 -2.117984 0.985374 15 16 0 1.735053 0.000001 -0.000013 16 8 0 2.457532 -0.694356 -1.039421 17 8 0 2.457793 0.694278 1.039262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516589 0.000000 3 C 2.509814 1.459892 0.000000 4 C 2.805405 2.420840 1.347666 0.000000 5 C 2.420837 2.805409 2.445984 1.469421 0.000000 6 C 1.459892 2.509813 2.869777 2.445987 1.347666 7 C 1.337784 2.374051 3.617934 4.091844 3.702982 8 C 2.374050 1.337785 2.559103 3.702991 4.091866 9 H 3.462869 2.185373 1.089313 2.150781 3.462088 10 H 3.865275 3.434251 2.140530 1.089934 2.191815 11 H 3.434250 3.865281 3.378128 2.191813 1.089934 12 H 2.185376 3.462865 3.954173 3.462090 2.150781 13 H 2.176335 3.421046 4.578929 4.878929 4.272665 14 H 3.421044 2.176336 3.007387 4.272683 4.878953 15 S 2.529211 2.529201 3.940843 4.866656 4.866684 16 O 3.548818 3.367780 4.561655 5.605734 5.832374 17 O 3.367929 3.548923 5.002936 5.832560 5.606013 6 7 8 9 10 6 C 0.000000 7 C 2.559107 0.000000 8 C 3.617944 2.588978 0.000000 9 H 3.954175 4.412378 2.875092 0.000000 10 H 3.378133 5.130057 4.665387 2.535390 0.000000 11 H 2.140530 4.665382 5.130090 4.309067 2.483636 12 H 1.089312 2.875112 4.412388 5.039714 4.309072 13 H 3.007385 1.076448 3.640350 5.408227 5.877482 14 H 4.578934 3.640351 1.076448 2.967364 5.116217 15 S 3.940889 1.767617 1.767619 4.411239 5.899134 16 O 5.002830 2.716987 2.552404 4.780207 6.538316 17 O 4.561918 2.552450 2.717013 5.540898 6.905623 11 12 13 14 15 11 H 0.000000 12 H 2.535391 0.000000 13 H 5.116199 2.967378 0.000000 14 H 5.877517 5.408227 4.671970 0.000000 15 S 5.899186 4.411319 2.515642 2.515644 0.000000 16 O 6.905451 5.540865 3.264254 2.978107 1.443772 17 O 6.538652 4.780514 2.978114 3.264231 1.443768 16 17 16 O 0.000000 17 O 2.499845 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6148851 0.7106140 0.6216321 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.0559592513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000240 0.000000 0.000000 Rot= 1.000000 0.000234 0.000000 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.367797145274E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.16D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.38D-03 Max=4.61D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.14D-04 Max=9.69D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.33D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=4.39D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.43D-06 Max=9.05D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.45D-06 Max=1.42D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.21D-07 Max=2.71D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 35 RMS=5.36D-08 Max=4.96D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=5.91D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.40D-08 NDo= 54 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 -0.000231719 0.000153246 0.000833117 2 6 -0.000231799 -0.000153725 -0.000833444 3 6 -0.001241271 -0.000343186 0.005137163 4 6 -0.001670782 -0.000790108 0.004792562 5 6 -0.001670096 0.000790329 -0.004791733 6 6 -0.001240468 0.000343217 -0.005137072 7 6 0.000449409 0.001720169 0.004526763 8 6 0.000449305 -0.001721200 -0.004527480 9 1 -0.000189768 -0.000054248 0.000922588 10 1 -0.000138615 -0.000218765 0.000943142 11 1 -0.000138493 0.000218808 -0.000943023 12 1 -0.000189630 0.000054258 -0.000922604 13 1 0.000031677 0.000261362 0.000710137 14 1 0.000031648 -0.000261479 -0.000710242 15 16 0.002435919 -0.000000195 0.000000009 16 8 0.001773275 0.004024992 -0.002372481 17 8 0.001771406 -0.004023475 0.002372598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005137163 RMS 0.002069459 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 = 0.000000036 at pt 23 Maximum DWI gradient std dev = 0.005261607 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 8.04216 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678421 0.734563 -0.187290 2 6 0 -0.678413 -0.734518 0.187414 3 6 0 -1.938422 -1.434530 -0.043648 4 6 0 -3.079840 -0.722942 -0.129645 5 6 0 -3.079872 0.722919 0.129570 6 6 0 -1.938465 1.434539 0.043701 7 6 0 0.532567 1.167369 -0.556867 8 6 0 0.532579 -1.167305 0.557004 9 1 0 -1.891435 -2.514056 -0.182426 10 1 0 -4.037609 -1.182480 -0.374094 11 1 0 -4.037679 1.182429 0.373924 12 1 0 -1.891519 2.514063 0.182507 13 1 0 0.802579 2.126549 -0.964310 14 1 0 0.802598 -2.126468 0.964482 15 16 0 1.737307 0.000001 -0.000013 16 8 0 2.460886 -0.686252 -1.044185 17 8 0 2.461144 0.686177 1.044026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516114 0.000000 3 C 2.512608 1.459805 0.000000 4 C 2.809707 2.422295 1.347808 0.000000 5 C 2.422293 2.809711 2.446937 1.468913 0.000000 6 C 1.459806 2.512607 2.870399 2.446939 1.347808 7 C 1.338059 2.374363 3.624784 4.099424 3.703842 8 C 2.374363 1.338059 2.556959 3.703851 4.099445 9 H 3.467701 2.185168 1.089423 2.150158 3.462330 10 H 3.872221 3.435136 2.139932 1.090070 2.191229 11 H 3.435136 3.872227 3.380787 2.191228 1.090070 12 H 2.185171 3.467697 3.955342 3.462332 2.150158 13 H 2.175947 3.421331 4.587155 4.887682 4.270852 14 H 3.421329 2.175949 3.001382 4.270869 4.887705 15 S 2.531876 2.531867 3.945982 4.872818 4.872845 16 O 3.550808 3.372590 4.573282 5.615814 5.836392 17 O 3.372736 3.550911 5.003660 5.836576 5.616087 6 7 8 9 10 6 C 0.000000 7 C 2.556963 0.000000 8 C 3.624794 2.586776 0.000000 9 H 3.955344 4.423673 2.869902 0.000000 10 H 3.380792 5.142150 4.664096 2.532961 0.000000 11 H 2.139932 4.664092 5.142182 4.310440 2.480389 12 H 1.089422 2.869921 4.423683 5.041344 4.310445 13 H 3.001381 1.076542 3.638237 5.422570 5.892830 14 H 4.587160 3.638239 1.076541 2.953546 5.109843 15 S 3.946025 1.767550 1.767552 4.418317 5.906594 16 O 5.003553 2.718787 2.552172 4.798562 6.551771 17 O 4.573538 2.552217 2.718814 5.539911 6.909177 11 12 13 14 15 11 H 0.000000 12 H 2.532961 0.000000 13 H 5.109827 2.953560 0.000000 14 H 5.892864 5.422571 4.669945 0.000000 15 S 5.906643 4.418393 2.515113 2.515114 0.000000 16 O 6.909005 5.539875 3.266223 2.976387 1.443885 17 O 6.552099 4.798859 2.976394 3.266201 1.443882 16 17 16 O 0.000000 17 O 2.498837 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6164314 0.7089583 0.6201578 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9536376438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000225 0.000000 0.000000 Rot= 1.000000 0.000247 0.000000 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.355744938211E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.16D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.38D-03 Max=4.65D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.17D-04 Max=9.73D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.31D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=4.39D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.42D-06 Max=9.04D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.45D-06 Max=1.43D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.21D-07 Max=2.72D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.35D-08 Max=4.90D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=5.92D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.39D-08 NDo= 54 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 -0.000222672 0.000129132 0.000681056 2 6 -0.000222761 -0.000129636 -0.000681416 3 6 -0.001116502 -0.000290048 0.004981794 4 6 -0.001482232 -0.000668615 0.004519043 5 6 -0.001481576 0.000668837 -0.004518210 6 6 -0.001115713 0.000290057 -0.004981686 7 6 0.000397747 0.001546719 0.004160976 8 6 0.000397655 -0.001547669 -0.004161703 9 1 -0.000169753 -0.000038234 0.000888738 10 1 -0.000118315 -0.000184406 0.000882173 11 1 -0.000118199 0.000184450 -0.000882053 12 1 -0.000169617 0.000038243 -0.000888749 13 1 0.000027529 0.000231381 0.000644757 14 1 0.000027506 -0.000231486 -0.000644856 15 16 0.002148985 -0.000000150 -0.000000046 16 8 0.001609893 0.004179449 -0.002425405 17 8 0.001608026 -0.004178024 0.002425585 ------------------------------------------------------------------- Cartesian Forces: Max 0.004981794 RMS 0.001979968 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 = 0.000000034 at pt 23 Maximum DWI gradient std dev = 0.005353686 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 8.31044 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679029 0.734781 -0.185577 2 6 0 -0.679021 -0.734737 0.185700 3 6 0 -1.941393 -1.435197 -0.030061 4 6 0 -3.083583 -0.724776 -0.117491 5 6 0 -3.083614 0.724753 0.117418 6 6 0 -1.941433 1.435206 0.030115 7 6 0 0.533670 1.171436 -0.545827 8 6 0 0.533682 -1.171375 0.545962 9 1 0 -1.896903 -2.516746 -0.153904 10 1 0 -4.042914 -1.189311 -0.346443 11 1 0 -4.042981 1.189261 0.346277 12 1 0 -1.896982 2.516753 0.153985 13 1 0 0.803644 2.134461 -0.944357 14 1 0 0.803663 -2.134384 0.944526 15 16 0 1.739398 0.000001 -0.000013 16 8 0 2.464074 -0.677458 -1.049291 17 8 0 2.464328 0.677386 1.049132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515695 0.000000 3 C 2.515264 1.459719 0.000000 4 C 2.813685 2.423622 1.347939 0.000000 5 C 2.423620 2.813689 2.447816 1.468440 0.000000 6 C 1.459720 2.515263 2.871033 2.447818 1.347939 7 C 1.338315 2.374710 3.631320 4.106533 3.704613 8 C 2.374710 1.338316 2.554878 3.704622 4.106553 9 H 3.472269 2.184977 1.089526 2.149580 3.462545 10 H 3.878625 3.435927 2.139380 1.090197 2.190677 11 H 3.435926 3.878631 3.383206 2.190676 1.090197 12 H 2.184980 3.472266 3.956483 3.462547 2.149581 13 H 2.175585 3.421641 4.594956 4.895864 4.269124 14 H 3.421639 2.175586 2.995666 4.269140 4.895885 15 S 2.534389 2.534380 3.950813 4.878550 4.878576 16 O 3.552396 3.377503 4.584881 5.625566 5.839884 17 O 3.377646 3.552499 5.003802 5.840067 5.625832 6 7 8 9 10 6 C 0.000000 7 C 2.554882 0.000000 8 C 3.631330 2.584718 0.000000 9 H 3.956485 4.434409 2.864887 0.000000 10 H 3.383209 5.153446 4.662825 2.530715 0.000000 11 H 2.139380 4.662821 5.153476 4.311650 2.477391 12 H 1.089525 2.864906 4.434418 5.042908 4.311655 13 H 2.995664 1.076629 3.636273 5.436129 5.907122 14 H 4.594961 3.636275 1.076628 2.940375 5.103829 15 S 3.950854 1.767471 1.767473 4.424973 5.913511 16 O 5.003695 2.719990 2.552489 4.816930 6.564822 17 O 4.585130 2.552532 2.720017 5.538060 6.912046 11 12 13 14 15 11 H 0.000000 12 H 2.530716 0.000000 13 H 5.103813 2.940389 0.000000 14 H 5.907154 5.436130 4.668074 0.000000 15 S 5.913558 4.425045 2.514626 2.514628 0.000000 16 O 6.911875 5.538021 3.267251 2.975719 1.443984 17 O 6.565142 4.817218 2.975725 3.267231 1.443980 16 17 16 O 0.000000 17 O 2.497796 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6178942 0.7073536 0.6188189 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.8573955535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000211 0.000000 0.000000 Rot= 1.000000 0.000259 0.000000 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.344287868092E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.16D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.39D-03 Max=4.69D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.19D-04 Max=9.77D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.31D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=4.39D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.42D-06 Max=9.02D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.44D-06 Max=1.44D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.21D-07 Max=2.76D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.34D-08 Max=4.84D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=5.93D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.38D-08 NDo= 54 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 -0.000207634 0.000107404 0.000546341 2 6 -0.000207725 -0.000107914 -0.000546730 3 6 -0.001000328 -0.000232701 0.004818975 4 6 -0.001314907 -0.000559060 0.004261836 5 6 -0.001314284 0.000559278 -0.004260998 6 6 -0.000999559 0.000232694 -0.004818854 7 6 0.000356148 0.001391972 0.003822351 8 6 0.000356062 -0.001392851 -0.003823091 9 1 -0.000151305 -0.000022930 0.000853991 10 1 -0.000100559 -0.000154193 0.000825530 11 1 -0.000100452 0.000154237 -0.000825410 12 1 -0.000151173 0.000022936 -0.000853997 13 1 0.000024238 0.000205066 0.000584817 14 1 0.000024221 -0.000205160 -0.000584911 15 16 0.001900993 -0.000000117 -0.000000087 16 8 0.001444060 0.004287347 -0.002459125 17 8 0.001442204 -0.004286008 0.002459363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004818975 RMS 0.001896068 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 = 0.000000032 at pt 23 Maximum DWI gradient std dev = 0.005445815 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 8.57872 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679615 0.734951 -0.184145 2 6 0 -0.679606 -0.734909 0.184267 3 6 0 -1.944190 -1.435730 -0.016264 4 6 0 -3.087066 -0.726402 -0.105441 5 6 0 -3.087095 0.726380 0.105371 6 6 0 -1.944228 1.435739 0.016318 7 6 0 0.534719 1.175292 -0.535172 8 6 0 0.534731 -1.175233 0.535304 9 1 0 -1.902038 -2.519082 -0.125114 10 1 0 -4.047823 -1.195476 -0.319214 11 1 0 -4.047886 1.195428 0.319052 12 1 0 -1.902113 2.519089 0.125195 13 1 0 0.804639 2.141844 -0.925327 14 1 0 0.804657 -2.141770 0.925493 15 16 0 1.741340 0.000001 -0.000013 16 8 0 2.467067 -0.668028 -1.054714 17 8 0 2.467317 0.667958 1.054556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515326 0.000000 3 C 2.517775 1.459635 0.000000 4 C 2.817369 2.424843 1.348060 0.000000 5 C 2.424841 2.817373 2.448621 1.467998 0.000000 6 C 1.459635 2.517774 2.871654 2.448623 1.348060 7 C 1.338554 2.375088 3.637539 4.113203 3.705314 8 C 2.375089 1.338555 2.552868 3.705323 4.113223 9 H 3.476569 2.184795 1.089622 2.149041 3.462731 10 H 3.884536 3.436641 2.138872 1.090314 2.190161 11 H 3.436641 3.884543 3.385405 2.190160 1.090314 12 H 2.184798 3.476566 3.957572 3.462733 2.149042 13 H 2.175249 3.421972 4.602335 4.903510 4.267490 14 H 3.421970 2.175250 2.990243 4.267505 4.903531 15 S 2.536745 2.536736 3.955340 4.883879 4.883904 16 O 3.553568 3.382470 4.596405 5.634973 5.842849 17 O 3.382609 3.553669 5.003354 5.843030 5.635234 6 7 8 9 10 6 C 0.000000 7 C 2.552872 0.000000 8 C 3.637549 2.582806 0.000000 9 H 3.957574 4.444585 2.860057 0.000000 10 H 3.385408 5.163998 4.661590 2.528636 0.000000 11 H 2.138872 4.661585 5.164027 4.312717 2.474633 12 H 1.089622 2.860075 4.444594 5.044385 4.312722 13 H 2.990242 1.076709 3.634460 5.448915 5.920428 14 H 4.602340 3.634461 1.076708 2.927856 5.098169 15 S 3.955379 1.767381 1.767383 4.431211 5.919921 16 O 5.003246 2.720610 2.553299 4.835250 6.577459 17 O 4.596646 2.553342 2.720637 5.535351 6.914238 11 12 13 14 15 11 H 0.000000 12 H 2.528636 0.000000 13 H 5.098155 2.927869 0.000000 14 H 5.920459 5.448916 4.666357 0.000000 15 S 5.919965 4.431279 2.514182 2.514184 0.000000 16 O 6.914067 5.535308 3.267383 2.976029 1.444069 17 O 6.577770 4.835527 2.976034 3.267364 1.444066 16 17 16 O 0.000000 17 O 2.496774 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6192605 0.7058042 0.6176115 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.7672263109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000196 0.000000 0.000000 Rot= 1.000000 0.000270 0.000000 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.333388153821E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.16D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.39D-03 Max=4.72D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.21D-04 Max=9.80D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.65D-04 Max=1.32D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=4.38D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.43D-06 Max=8.98D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.43D-06 Max=1.45D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.21D-07 Max=2.80D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.32D-08 Max=4.79D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=5.95D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.37D-08 NDo= 54 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 -0.000188897 0.000088321 0.000428669 2 6 -0.000188991 -0.000088825 -0.000429085 3 6 -0.000892412 -0.000174791 0.004650319 4 6 -0.001165188 -0.000460431 0.004019629 5 6 -0.001164599 0.000460642 -0.004018787 6 6 -0.000891677 0.000174774 -0.004650191 7 6 0.000321961 0.001254485 0.003510346 8 6 0.000321883 -0.001255296 -0.003511103 9 1 -0.000134400 -0.000008586 0.000818824 10 1 -0.000084948 -0.000127541 0.000772877 11 1 -0.000084848 0.000127584 -0.000772755 12 1 -0.000134273 0.000008592 -0.000818826 13 1 0.000021598 0.000182026 0.000530164 14 1 0.000021584 -0.000182111 -0.000530256 15 16 0.001683820 -0.000000100 -0.000000118 16 8 0.001280613 0.004353857 -0.002472061 17 8 0.001278777 -0.004352599 0.002472353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650319 RMS 0.001816558 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 = 0.000000030 at pt 23 Maximum DWI gradient std dev = 0.005541497 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 8.84700 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680165 0.735075 -0.182975 2 6 0 -0.680157 -0.735034 0.183096 3 6 0 -1.946810 -1.436117 -0.002292 4 6 0 -3.090299 -0.727825 -0.093501 5 6 0 -3.090327 0.727804 0.093433 6 6 0 -1.946846 1.436126 0.002347 7 6 0 0.535726 1.178951 -0.524893 8 6 0 0.535738 -1.178895 0.525023 9 1 0 -1.906846 -2.521046 -0.096124 10 1 0 -4.052359 -1.201009 -0.292402 11 1 0 -4.052418 1.200962 0.292245 12 1 0 -1.906916 2.521054 0.096205 13 1 0 0.805575 2.148739 -0.907193 14 1 0 0.805592 -2.148668 0.907355 15 16 0 1.743142 0.000001 -0.000013 16 8 0 2.469847 -0.658013 -1.060422 17 8 0 2.470092 0.657947 1.060264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515002 0.000000 3 C 2.520141 1.459553 0.000000 4 C 2.820785 2.425972 1.348170 0.000000 5 C 2.425970 2.820789 2.449357 1.467584 0.000000 6 C 1.459553 2.520140 2.872246 2.449358 1.348170 7 C 1.338778 2.375492 3.643443 4.119461 3.705957 8 C 2.375492 1.338778 2.550935 3.705965 4.119480 9 H 3.480606 2.184620 1.089713 2.148537 3.462887 10 H 3.889998 3.437291 2.138405 1.090423 2.189679 11 H 3.437291 3.890004 3.387406 2.189678 1.090423 12 H 2.184623 3.480603 3.958597 3.462889 2.148537 13 H 2.174939 3.422321 4.609301 4.910657 4.265953 14 H 3.422320 2.174940 2.985114 4.265967 4.910677 15 S 2.538942 2.538933 3.959568 4.888826 4.888849 16 O 3.554319 3.387447 4.607813 5.644026 5.845289 17 O 3.387583 3.554419 5.002315 5.845468 5.644280 6 7 8 9 10 6 C 0.000000 7 C 2.550938 0.000000 8 C 3.643453 2.581039 0.000000 9 H 3.958599 4.454209 2.855417 0.000000 10 H 3.387409 5.173856 4.660397 2.526708 0.000000 11 H 2.138405 4.660393 5.173884 4.313659 2.472099 12 H 1.089712 2.855434 4.454218 5.045767 4.313663 13 H 2.985113 1.076782 3.632795 5.460948 5.932815 14 H 4.609306 3.632797 1.076782 2.915983 5.092854 15 S 3.959605 1.767279 1.767281 4.437040 5.925853 16 O 5.002207 2.720671 2.554551 4.853473 6.589678 17 O 4.608047 2.554592 2.720698 5.531800 6.915764 11 12 13 14 15 11 H 0.000000 12 H 2.526708 0.000000 13 H 5.092840 2.915995 0.000000 14 H 5.932844 5.460949 4.664793 0.000000 15 S 5.925895 4.437103 2.513779 2.513781 0.000000 16 O 6.915593 5.531754 3.266671 2.977237 1.444143 17 O 6.589981 4.853739 2.977242 3.266654 1.444139 16 17 16 O 0.000000 17 O 2.495808 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6205194 0.7043146 0.6165303 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6830904251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000182 0.000000 0.000000 Rot= 1.000000 0.000280 0.000000 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.323013553805E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.16D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.40D-03 Max=4.74D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.23D-04 Max=9.83D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.64D-04 Max=1.32D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=4.37D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.44D-06 Max=8.93D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.43D-06 Max=1.45D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.21D-07 Max=2.83D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.31D-08 Max=4.74D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=6.00D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.01D-09 Max=1.36D-08 NDo= 54 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 -0.000168289 0.000071863 0.000327127 2 6 -0.000168380 -0.000072350 -0.000327566 3 6 -0.000792557 -0.000118628 0.004477207 4 6 -0.001030541 -0.000371758 0.003791123 5 6 -0.001029988 0.000371960 -0.003790277 6 6 -0.000791861 0.000118605 -0.004477075 7 6 0.000293173 0.001132629 0.003224054 8 6 0.000293096 -0.001133384 -0.003224825 9 1 -0.000118973 0.000004672 0.000783562 10 1 -0.000071170 -0.000103965 0.000723873 11 1 -0.000071078 0.000104008 -0.000723749 12 1 -0.000118853 -0.000004667 -0.000783563 13 1 0.000019441 0.000161883 0.000480573 14 1 0.000019430 -0.000161961 -0.000480663 15 16 0.001491704 -0.000000085 -0.000000140 16 8 0.001123328 0.004383564 -0.002463857 17 8 0.001121516 -0.004382383 0.002464197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004477207 RMS 0.001740439 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 = 0.000000028 at pt 23 Maximum DWI gradient std dev = 0.005643881 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 9.11529 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680673 0.735158 -0.182049 2 6 0 -0.680665 -0.735118 0.182169 3 6 0 -1.949254 -1.436350 0.011821 4 6 0 -3.093293 -0.729052 -0.081672 5 6 0 -3.093319 0.729031 0.081607 6 6 0 -1.949288 1.436358 -0.011766 7 6 0 0.536697 1.182431 -0.514977 8 6 0 0.536709 -1.182377 0.515105 9 1 0 -1.911332 -2.522632 -0.066992 10 1 0 -4.056542 -1.205938 -0.265996 11 1 0 -4.056597 1.205892 0.265843 12 1 0 -1.911398 2.522640 0.067073 13 1 0 0.806461 2.155188 -0.889912 14 1 0 0.806478 -2.155120 0.890071 15 16 0 1.744812 0.000000 -0.000013 16 8 0 2.472401 -0.647465 -1.066378 17 8 0 2.472642 0.647401 1.066221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514716 0.000000 3 C 2.522366 1.459473 0.000000 4 C 2.823955 2.427019 1.348272 0.000000 5 C 2.427017 2.823959 2.450026 1.467197 0.000000 6 C 1.459474 2.522365 2.872805 2.450028 1.348272 7 C 1.338986 2.375916 3.649039 4.125331 3.706549 8 C 2.375917 1.338987 2.549080 3.706557 4.125349 9 H 3.484387 2.184451 1.089798 2.148064 3.463018 10 H 3.895047 3.437887 2.137974 1.090524 2.189231 11 H 3.437886 3.895053 3.389227 2.189230 1.090524 12 H 2.184454 3.484385 3.959556 3.463019 2.148065 13 H 2.174655 3.422685 4.615867 4.917334 4.264511 14 H 3.422684 2.174656 2.980271 4.264525 4.917353 15 S 2.540978 2.540970 3.963504 4.893409 4.893430 16 O 3.554653 3.392400 4.619078 5.652721 5.847208 17 O 3.392532 3.554751 5.000694 5.847385 5.652968 6 7 8 9 10 6 C 0.000000 7 C 2.549083 0.000000 8 C 3.649048 2.579416 0.000000 9 H 3.959558 4.463298 2.850969 0.000000 10 H 3.389230 5.183063 4.659251 2.524918 0.000000 11 H 2.137973 4.659247 5.183090 4.314492 2.469773 12 H 1.089798 2.850984 4.463307 5.047053 4.314496 13 H 2.980270 1.076849 3.631278 5.472257 5.944345 14 H 4.615872 3.631279 1.076849 2.904742 5.087868 15 S 3.963538 1.767164 1.767166 4.442471 5.931335 16 O 5.000586 2.720204 2.556193 4.871564 6.601484 17 O 4.619304 2.556233 2.720231 5.527432 6.916640 11 12 13 14 15 11 H 0.000000 12 H 2.524919 0.000000 13 H 5.087854 2.904754 0.000000 14 H 5.944372 5.472258 4.663378 0.000000 15 S 5.931374 4.442531 2.513415 2.513417 0.000000 16 O 6.916470 5.527383 3.265174 2.979263 1.444206 17 O 6.601778 4.871819 2.979268 3.265157 1.444202 16 17 16 O 0.000000 17 O 2.494926 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6216628 0.7028886 0.6155695 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6049068454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000169 0.000000 0.000000 Rot= 1.000000 0.000288 0.000000 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313136869103E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.17D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.40D-03 Max=4.76D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.23D-04 Max=9.87D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.64D-04 Max=1.33D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.61D-05 Max=4.36D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.45D-06 Max=8.87D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.42D-06 Max=1.46D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.20D-07 Max=2.86D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.30D-08 Max=4.70D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.07D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.01D-09 Max=1.35D-08 NDo= 54 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 -0.000147183 0.000057888 0.000240494 2 6 -0.000147271 -0.000058353 -0.000240951 3 6 -0.000700608 -0.000065594 0.004300802 4 6 -0.000909182 -0.000292133 0.003575064 5 6 -0.000908664 0.000292324 -0.003574215 6 6 -0.000699954 0.000065567 -0.004300671 7 6 0.000268262 0.001024719 0.002962240 8 6 0.000268188 -0.001025422 -0.002963024 9 1 -0.000104945 0.000016806 0.000748425 10 1 -0.000059016 -0.000083064 0.000678177 11 1 -0.000058931 0.000083105 -0.000678052 12 1 -0.000104833 -0.000016801 -0.000748424 13 1 0.000017640 0.000144278 0.000435762 14 1 0.000017631 -0.000144349 -0.000435851 15 16 0.001320562 -0.000000075 -0.000000159 16 8 0.000975044 0.004380504 -0.002435112 17 8 0.000973259 -0.004379401 0.002435496 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380504 RMS 0.001666884 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.005756174 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 9.38358 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681132 0.735202 -0.181346 2 6 0 -0.681125 -0.735164 0.181464 3 6 0 -1.951524 -1.436424 0.026047 4 6 0 -3.096058 -0.730086 -0.069954 5 6 0 -3.096082 0.730066 0.069892 6 6 0 -1.951556 1.436433 -0.025992 7 6 0 0.537638 1.185748 -0.505406 8 6 0 0.537649 -1.185696 0.505531 9 1 0 -1.915507 -2.523837 -0.037765 10 1 0 -4.060393 -1.210293 -0.239979 11 1 0 -4.060444 1.210248 0.239831 12 1 0 -1.915569 2.523844 0.037846 13 1 0 0.807305 2.161232 -0.873436 14 1 0 0.807322 -2.161167 0.873591 15 16 0 1.746358 0.000000 -0.000014 16 8 0 2.474725 -0.636432 -1.072542 17 8 0 2.474961 0.636371 1.072387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514466 0.000000 3 C 2.524454 1.459396 0.000000 4 C 2.826897 2.427991 1.348365 0.000000 5 C 2.427989 2.826901 2.450636 1.466834 0.000000 6 C 1.459396 2.524454 2.873328 2.450637 1.348365 7 C 1.339181 2.376357 3.654334 4.130834 3.707093 8 C 2.376358 1.339182 2.547303 3.707100 4.130851 9 H 3.487926 2.184288 1.089879 2.147621 3.463124 10 H 3.899717 3.438432 2.137576 1.090618 2.188814 11 H 3.438432 3.899723 3.390888 2.188814 1.090618 12 H 2.184290 3.487924 3.960449 3.463126 2.147622 13 H 2.174395 3.423061 4.622049 4.923571 4.263160 14 H 3.423060 2.174396 2.975705 4.263174 4.923589 15 S 2.542854 2.542847 3.967156 4.897644 4.897664 16 O 3.554580 3.397302 4.630180 5.661058 5.848621 17 O 3.397431 3.554677 4.998508 5.848796 5.661299 6 7 8 9 10 6 C 0.000000 7 C 2.547306 0.000000 8 C 3.654343 2.577933 0.000000 9 H 3.960451 4.471871 2.846711 0.000000 10 H 3.390891 5.191661 4.658152 2.523256 0.000000 11 H 2.137576 4.658148 5.191687 4.315229 2.467638 12 H 1.089878 2.846726 4.471879 5.048247 4.315233 13 H 2.975703 1.076910 3.629902 5.482875 5.955076 14 H 4.622054 3.629904 1.076910 2.894115 5.083193 15 S 3.967188 1.767038 1.767040 4.447520 5.936392 16 O 4.998400 2.719244 2.558177 4.889499 6.612884 17 O 4.630399 2.558215 2.719271 5.522279 6.916887 11 12 13 14 15 11 H 0.000000 12 H 2.523257 0.000000 13 H 5.083180 2.894126 0.000000 14 H 5.955102 5.482877 4.662106 0.000000 15 S 5.936428 4.447576 2.513087 2.513089 0.000000 16 O 6.916718 5.522227 3.262952 2.982026 1.444259 17 O 6.613170 4.889743 2.982030 3.262937 1.444255 16 17 16 O 0.000000 17 O 2.494143 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6226864 0.7015291 0.6147220 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5325401265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000156 0.000000 0.000000 Rot= 1.000000 0.000296 0.000000 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.303735428154E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.17D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.41D-03 Max=4.78D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.24D-04 Max=9.90D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.63D-04 Max=1.33D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.60D-05 Max=4.34D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.45D-06 Max=8.80D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.41D-06 Max=1.47D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.20D-07 Max=2.89D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.29D-08 Max=4.65D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.14D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=1.34D-08 NDo= 54 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 -0.000126609 0.000046194 0.000167432 2 6 -0.000126698 -0.000046636 -0.000167906 3 6 -0.000616446 -0.000016429 0.004122064 4 6 -0.000799864 -0.000220730 0.003370261 5 6 -0.000799381 0.000220909 -0.003369409 6 6 -0.000615841 0.000016405 -0.004121938 7 6 0.000246093 0.000929096 0.002723409 8 6 0.000246023 -0.000929748 -0.002724202 9 1 -0.000092236 0.000027825 0.000713548 10 1 -0.000048217 -0.000064491 0.000635464 11 1 -0.000048139 0.000064530 -0.000635339 12 1 -0.000092132 -0.000027822 -0.000713546 13 1 0.000016100 0.000128881 0.000395415 14 1 0.000016092 -0.000128946 -0.000395504 15 16 0.001167581 -0.000000071 -0.000000171 16 8 0.000837712 0.004348264 -0.002387078 17 8 0.000835961 -0.004347233 0.002387500 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348264 RMS 0.001595219 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 = 0.000000025 at pt 23 Maximum DWI gradient std dev = 0.005885053 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 9.65188 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681540 0.735212 -0.180844 2 6 0 -0.681533 -0.735175 0.180960 3 6 0 -1.953625 -1.436338 0.040361 4 6 0 -3.098605 -0.730934 -0.058346 5 6 0 -3.098627 0.730915 0.058287 6 6 0 -1.953654 1.436347 -0.040306 7 6 0 0.538551 1.188918 -0.496155 8 6 0 0.538562 -1.188869 0.496278 9 1 0 -1.919385 -2.524659 -0.008481 10 1 0 -4.063933 -1.214098 -0.214333 11 1 0 -4.063981 1.214054 0.214190 12 1 0 -1.919442 2.524667 0.008562 13 1 0 0.808113 2.166912 -0.857705 14 1 0 0.808130 -2.166850 0.857857 15 16 0 1.747786 0.000000 -0.000014 16 8 0 2.476822 -0.624960 -1.078876 17 8 0 2.477054 0.624901 1.078722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514246 0.000000 3 C 2.526412 1.459320 0.000000 4 C 2.829628 2.428893 1.348450 0.000000 5 C 2.428891 2.829631 2.451191 1.466495 0.000000 6 C 1.459320 2.526412 2.873817 2.451192 1.348450 7 C 1.339363 2.376810 3.659339 4.135990 3.707592 8 C 2.376811 1.339363 2.545603 3.707599 4.136007 9 H 3.491236 2.184129 1.089954 2.147206 3.463211 10 H 3.904038 3.438932 2.137209 1.090705 2.188427 11 H 3.438932 3.904044 3.392403 2.188426 1.090705 12 H 2.184131 3.491234 3.961280 3.463213 2.147206 13 H 2.174160 3.423446 4.627865 4.929395 4.261895 14 H 3.423445 2.174161 2.971403 4.261907 4.929412 15 S 2.544575 2.544568 3.970534 4.901548 4.901567 16 O 3.554121 3.402137 4.641108 5.669047 5.849544 17 O 3.402262 3.554216 4.995779 5.849716 5.669280 6 7 8 9 10 6 C 0.000000 7 C 2.545605 0.000000 8 C 3.659347 2.576586 0.000000 9 H 3.961282 4.479948 2.842643 0.000000 10 H 3.392406 5.199689 4.657098 2.521712 0.000000 11 H 2.137209 4.657094 5.199713 4.315884 2.465675 12 H 1.089954 2.842656 4.479955 5.049355 4.315887 13 H 2.971401 1.076965 3.628663 5.492838 5.965064 14 H 4.627869 3.628664 1.076965 2.884078 5.078811 15 S 3.970564 1.766899 1.766901 4.452204 5.941048 16 O 4.995671 2.717832 2.560459 4.907263 6.623895 17 O 4.641318 2.560497 2.717858 5.516377 6.916532 11 12 13 14 15 11 H 0.000000 12 H 2.521713 0.000000 13 H 5.078799 2.884088 0.000000 14 H 5.965089 5.492839 4.660971 0.000000 15 S 5.941081 4.452256 2.512793 2.512795 0.000000 16 O 6.916364 5.516322 3.260070 2.985446 1.444303 17 O 6.624172 4.907497 2.985449 3.260056 1.444300 16 17 16 O 0.000000 17 O 2.493467 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6235892 0.7002380 0.6139800 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.4658058951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000143 0.000000 0.000000 Rot= 1.000000 0.000303 0.000000 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.294790554560E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.17D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.42D-03 Max=4.79D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.24D-04 Max=9.94D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.63D-04 Max=1.34D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.58D-05 Max=4.32D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.46D-06 Max=8.72D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.41D-06 Max=1.47D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.19D-07 Max=2.91D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.28D-08 Max=4.62D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.20D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=1.34D-08 NDo= 54 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 -0.000107279 0.000036572 0.000106571 2 6 -0.000107361 -0.000036982 -0.000107054 3 6 -0.000539875 0.000028501 0.003941773 4 6 -0.000701593 -0.000156788 0.003175591 5 6 -0.000701148 0.000156957 -0.003174740 6 6 -0.000539314 -0.000028526 -0.003941653 7 6 0.000225855 0.000844178 0.002505905 8 6 0.000225786 -0.000844783 -0.002506705 9 1 -0.000080756 0.000037770 0.000679015 10 1 -0.000038646 -0.000047966 0.000595419 11 1 -0.000038575 0.000048004 -0.000595294 12 1 -0.000080661 -0.000037766 -0.000679013 13 1 0.000014742 0.000115388 0.000359173 14 1 0.000014734 -0.000115449 -0.000359263 15 16 0.001030705 -0.000000070 -0.000000179 16 8 0.000712552 0.004290025 -0.002321465 17 8 0.000710835 -0.004289065 0.002321919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004290025 RMS 0.001524894 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.006032664 at pt 71 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 9.92018 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681897 0.735191 -0.180523 2 6 0 -0.681890 -0.735156 0.180637 3 6 0 -1.955561 -1.436091 0.054743 4 6 0 -3.100944 -0.731602 -0.046842 5 6 0 -3.100964 0.731583 0.046787 6 6 0 -1.955588 1.436099 -0.054687 7 6 0 0.539438 1.191958 -0.487200 8 6 0 0.539449 -1.191910 0.487319 9 1 0 -1.922979 -2.525102 0.020829 10 1 0 -4.067183 -1.217377 -0.189034 11 1 0 -4.067227 1.217335 0.188896 12 1 0 -1.923032 2.525110 -0.020748 13 1 0 0.808888 2.172268 -0.842656 14 1 0 0.808904 -2.172209 0.842804 15 16 0 1.749104 0.000000 -0.000014 16 8 0 2.478698 -0.613091 -1.085338 17 8 0 2.478925 0.613035 1.085185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514054 0.000000 3 C 2.528248 1.459245 0.000000 4 C 2.832162 2.429729 1.348527 0.000000 5 C 2.429727 2.832166 2.451698 1.466178 0.000000 6 C 1.459246 2.528248 2.874274 2.451699 1.348527 7 C 1.339532 2.377271 3.664064 4.140818 3.708048 8 C 2.377271 1.339532 2.543977 3.708055 4.140834 9 H 3.494329 2.183975 1.090026 2.146817 3.463282 10 H 3.908037 3.439390 2.136869 1.090786 2.188066 11 H 3.439389 3.908043 3.393788 2.188066 1.090786 12 H 2.183977 3.494328 3.962054 3.463283 2.146817 13 H 2.173948 3.423838 4.633331 4.934832 4.260707 14 H 3.423837 2.173949 2.967352 4.260720 4.934848 15 S 2.546144 2.546138 3.973650 4.905139 4.905157 16 O 3.553296 3.406891 4.651856 5.676700 5.849999 17 O 3.407012 3.553390 4.992534 5.850168 5.676926 6 7 8 9 10 6 C 0.000000 7 C 2.543979 0.000000 8 C 3.664071 2.575367 0.000000 9 H 3.962055 4.487552 2.838761 0.000000 10 H 3.393791 5.207183 4.656088 2.520277 0.000000 11 H 2.136869 4.656084 5.207205 4.316466 2.463869 12 H 1.090026 2.838773 4.487559 5.050383 4.316470 13 H 2.967351 1.077015 3.627552 5.502180 5.974360 14 H 4.633336 3.627553 1.077015 2.874607 5.074704 15 S 3.973678 1.766749 1.766751 4.456542 5.945328 16 O 4.992426 2.716008 2.563000 4.924851 6.634537 17 O 4.652059 2.563037 2.716034 5.509765 6.915603 11 12 13 14 15 11 H 0.000000 12 H 2.520278 0.000000 13 H 5.074692 2.874616 0.000000 14 H 5.974384 5.502182 4.659963 0.000000 15 S 5.945359 4.456589 2.512529 2.512530 0.000000 16 O 6.915437 5.509708 3.256591 2.989447 1.444339 17 O 6.634804 4.925073 2.989449 3.256578 1.444337 16 17 16 O 0.000000 17 O 2.492901 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6243736 0.6990162 0.6133355 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.4044722208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000132 0.000000 0.000000 Rot= 1.000000 0.000309 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.286287033870E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.46D-02 Max=1.17D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.43D-03 Max=4.80D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.24D-04 Max=9.97D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.62D-04 Max=1.35D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.57D-05 Max=4.29D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.47D-06 Max=8.63D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.40D-06 Max=1.48D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.19D-07 Max=2.93D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.27D-08 Max=4.58D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.26D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=1.33D-08 NDo= 54 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 -0.000089644 0.000028796 0.000056566 2 6 -0.000089722 -0.000029178 -0.000057057 3 6 -0.000470642 0.000069082 0.003760538 4 6 -0.000613545 -0.000099633 0.002990006 5 6 -0.000613133 0.000099791 -0.002989159 6 6 -0.000470130 -0.000069105 -0.003760428 7 6 0.000206954 0.000768503 0.002307951 8 6 0.000206888 -0.000769066 -0.002308754 9 1 -0.000070418 0.000046693 0.000644873 10 1 -0.000030165 -0.000033251 0.000557750 11 1 -0.000030101 0.000033288 -0.000557624 12 1 -0.000070331 -0.000046689 -0.000644871 13 1 0.000013512 0.000103533 0.000326675 14 1 0.000013505 -0.000103588 -0.000326765 15 16 0.000908304 -0.000000069 -0.000000185 16 8 0.000600174 0.004208604 -0.002240306 17 8 0.000598492 -0.004207712 0.002240788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004208604 RMS 0.001455476 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 = 0.000000022 at pt 15 Maximum DWI gradient std dev = 0.006202865 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 10.18848 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682204 0.735144 -0.180362 2 6 0 -0.682197 -0.735110 0.180474 3 6 0 -1.957341 -1.435683 0.069174 4 6 0 -3.103087 -0.732093 -0.035439 5 6 0 -3.103107 0.732075 0.035387 6 6 0 -1.957367 1.435691 -0.069117 7 6 0 0.540300 1.194880 -0.478512 8 6 0 0.540310 -1.194835 0.478628 9 1 0 -1.926305 -2.525168 0.050143 10 1 0 -4.070162 -1.220152 -0.164057 11 1 0 -4.070204 1.220111 0.163925 12 1 0 -1.926354 2.525176 -0.050062 13 1 0 0.809633 2.177335 -0.828225 14 1 0 0.809649 -2.177278 0.828369 15 16 0 1.750317 0.000000 -0.000014 16 8 0 2.480365 -0.600865 -1.091890 17 8 0 2.480588 0.600811 1.091739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513885 0.000000 3 C 2.529967 1.459172 0.000000 4 C 2.834513 2.430502 1.348598 0.000000 5 C 2.430500 2.834517 2.452162 1.465881 0.000000 6 C 1.459172 2.529967 2.874703 2.452163 1.348598 7 C 1.339689 2.377735 3.668519 4.145336 3.708462 8 C 2.377736 1.339689 2.542425 3.708469 4.145351 9 H 3.497221 2.183826 1.090093 2.146452 3.463339 10 H 3.911740 3.439807 2.136554 1.090861 2.187731 11 H 3.439807 3.911745 3.395056 2.187730 1.090861 12 H 2.183828 3.497219 3.962775 3.463340 2.146453 13 H 2.173757 3.424233 4.638467 4.939906 4.259593 14 H 3.424232 2.173758 2.963541 4.259605 4.939921 15 S 2.547571 2.547565 3.976518 4.908436 4.908452 16 O 3.552132 3.411559 4.662428 5.684035 5.850012 17 O 3.411676 3.552224 4.988803 5.850179 5.684255 6 7 8 9 10 6 C 0.000000 7 C 2.542426 0.000000 8 C 3.668526 2.574268 0.000000 9 H 3.962776 4.494705 2.835062 0.000000 10 H 3.395058 5.214175 4.655120 2.518943 0.000000 11 H 2.136554 4.655116 5.214196 4.316986 2.462206 12 H 1.090093 2.835073 4.494711 5.051338 4.316989 13 H 2.963540 1.077060 3.626560 5.510937 5.983013 14 H 4.638471 3.626561 1.077060 2.865677 5.070854 15 S 3.976544 1.766590 1.766592 4.460553 5.949257 16 O 4.988696 2.713814 2.565764 4.942259 6.644833 17 O 4.662623 2.565799 2.713840 5.502487 6.914134 11 12 13 14 15 11 H 0.000000 12 H 2.518944 0.000000 13 H 5.070843 2.865686 0.000000 14 H 5.983035 5.510938 4.659074 0.000000 15 S 5.949286 4.460597 2.512291 2.512293 0.000000 16 O 6.913970 5.502428 3.252578 2.993956 1.444369 17 O 6.645091 4.942472 2.993957 3.252565 1.444366 16 17 16 O 0.000000 17 O 2.492440 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6250448 0.6978635 0.6127795 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.3482666593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000121 0.000000 0.000000 Rot= 1.000000 0.000314 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278212595187E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.47D-02 Max=1.17D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.43D-03 Max=4.80D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.23D-04 Max=1.00D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.62D-04 Max=1.36D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.55D-05 Max=4.27D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.47D-06 Max=8.54D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.49D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.18D-07 Max=2.94D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.26D-08 Max=4.55D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.32D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=1.32D-08 NDo= 54 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 -0.000073972 0.000022654 0.000016148 2 6 -0.000074046 -0.000023008 -0.000016646 3 6 -0.000408419 0.000105330 0.003578834 4 6 -0.000534959 -0.000048669 0.002812534 5 6 -0.000534579 0.000048819 -0.002811691 6 6 -0.000407954 -0.000105350 -0.003578731 7 6 0.000188979 0.000700761 0.002127709 8 6 0.000188914 -0.000701282 -0.002128510 9 1 -0.000061131 0.000054651 0.000611142 10 1 -0.000022652 -0.000020144 0.000522187 11 1 -0.000022596 0.000020179 -0.000522061 12 1 -0.000061052 -0.000054648 -0.000611141 13 1 0.000012370 0.000093077 0.000297554 14 1 0.000012363 -0.000093129 -0.000297643 15 16 0.000799054 -0.000000068 -0.000000188 16 8 0.000500662 0.004106526 -0.002145778 17 8 0.000499018 -0.004105701 0.002146282 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106526 RMS 0.001386628 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 = 0.000000022 at pt 15 Maximum DWI gradient std dev = 0.006399799 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 10.45679 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682464 0.735073 -0.180342 2 6 0 -0.682458 -0.735040 0.180452 3 6 0 -1.958974 -1.435115 0.083641 4 6 0 -3.105049 -0.732414 -0.024130 5 6 0 -3.105066 0.732396 0.024081 6 6 0 -1.958998 1.435123 -0.083584 7 6 0 0.541135 1.197700 -0.470062 8 6 0 0.541145 -1.197657 0.470175 9 1 0 -1.929379 -2.524861 0.079444 10 1 0 -4.072892 -1.222442 -0.139376 11 1 0 -4.072930 1.222403 0.139250 12 1 0 -1.929424 2.524870 -0.079362 13 1 0 0.810349 2.182148 -0.814345 14 1 0 0.810365 -2.182093 0.814484 15 16 0 1.751432 0.000000 -0.000015 16 8 0 2.481838 -0.588318 -1.098496 17 8 0 2.482055 0.588266 1.098346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513739 0.000000 3 C 2.531576 1.459099 0.000000 4 C 2.836694 2.431215 1.348662 0.000000 5 C 2.431214 2.836698 2.452586 1.465603 0.000000 6 C 1.459100 2.531576 2.875105 2.452587 1.348662 7 C 1.339834 2.378199 3.672716 4.149560 3.708836 8 C 2.378200 1.339835 2.540943 3.708843 4.149574 9 H 3.499922 2.183683 1.090157 2.146112 3.463385 10 H 3.915168 3.440188 2.136261 1.090931 2.187418 11 H 3.440187 3.915173 3.396218 2.187418 1.090931 12 H 2.183685 3.499920 3.963448 3.463386 2.146112 13 H 2.173586 3.424628 4.643287 4.944638 4.258546 14 H 3.424628 2.173587 2.959958 4.258557 4.944653 15 S 2.548862 2.548857 3.979154 4.911457 4.911472 16 O 3.550658 3.416138 4.672828 5.691074 5.849612 17 O 3.416252 3.550748 4.984620 5.849776 5.691287 6 7 8 9 10 6 C 0.000000 7 C 2.540944 0.000000 8 C 3.672723 2.573282 0.000000 9 H 3.963450 4.501428 2.831542 0.000000 10 H 3.396220 5.220697 4.654192 2.517703 0.000000 11 H 2.136261 4.654188 5.220717 4.317450 2.460671 12 H 1.090156 2.831552 4.501434 5.052228 4.317453 13 H 2.959956 1.077100 3.625678 5.519139 5.991065 14 H 4.643291 3.625679 1.077100 2.857266 5.067246 15 S 3.979177 1.766422 1.766424 4.464258 5.952859 16 O 4.984514 2.711294 2.568718 4.959493 6.654810 17 O 4.673016 2.568751 2.711319 5.494586 6.912159 11 12 13 14 15 11 H 0.000000 12 H 2.517703 0.000000 13 H 5.067235 2.857274 0.000000 14 H 5.991086 5.519140 4.658292 0.000000 15 S 5.952886 4.464298 2.512078 2.512080 0.000000 16 O 6.911997 5.494524 3.248091 2.998905 1.444393 17 O 6.655060 4.959695 2.998907 3.248079 1.444390 16 17 16 O 0.000000 17 O 2.492080 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6256104 0.6967790 0.6123036 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2968865601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000110 0.000000 0.000000 Rot= 1.000000 0.000318 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.270557422061E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.47D-02 Max=1.18D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.44D-03 Max=4.81D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.22D-04 Max=1.00D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.61D-04 Max=1.36D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.53D-05 Max=4.24D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.48D-06 Max=8.43D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.49D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.17D-07 Max=2.95D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.25D-08 Max=4.52D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.37D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=1.32D-08 NDo= 54 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 -0.000060374 0.000017955 -0.000015877 2 6 -0.000060443 -0.000018282 0.000015379 3 6 -0.000352805 0.000137327 0.003397012 4 6 -0.000465101 -0.000003381 0.002642271 5 6 -0.000464754 0.000003523 -0.002641435 6 6 -0.000352385 -0.000137344 -0.003396921 7 6 0.000171662 0.000639776 0.001963334 8 6 0.000171599 -0.000640258 -0.001964132 9 1 -0.000052804 0.000061702 0.000577825 10 1 -0.000016000 -0.000008475 0.000488484 11 1 -0.000015950 0.000008509 -0.000488359 12 1 -0.000052733 -0.000061699 -0.000577825 13 1 0.000011285 0.000083814 0.000271447 14 1 0.000011279 -0.000083862 -0.000271535 15 16 0.000701767 -0.000000067 -0.000000189 16 8 0.000413680 0.003986072 -0.002040102 17 8 0.000412075 -0.003985310 0.002040623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003986072 RMS 0.001318100 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 = 0.000000021 at pt 15 Maximum DWI gradient std dev = 0.006628010 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 10.72510 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682681 0.734981 -0.180445 2 6 0 -0.682675 -0.734950 0.180553 3 6 0 -1.960469 -1.434387 0.098133 4 6 0 -3.106840 -0.732567 -0.012908 5 6 0 -3.106856 0.732550 0.012863 6 6 0 -1.960491 1.434395 -0.098075 7 6 0 0.541942 1.200428 -0.461822 8 6 0 0.541952 -1.200387 0.461931 9 1 0 -1.932216 -2.524185 0.108718 10 1 0 -4.075390 -1.224265 -0.114965 11 1 0 -4.075425 1.224227 0.114845 12 1 0 -1.932258 2.524194 -0.108637 13 1 0 0.811038 2.186736 -0.800948 14 1 0 0.811054 -2.186684 0.801083 15 16 0 1.752455 0.000000 -0.000015 16 8 0 2.483131 -0.575483 -1.105120 17 8 0 2.483343 0.575435 1.104971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513611 0.000000 3 C 2.533082 1.459028 0.000000 4 C 2.838717 2.431873 1.348721 0.000000 5 C 2.431872 2.838720 2.452976 1.465344 0.000000 6 C 1.459028 2.533082 2.875484 2.452977 1.348721 7 C 1.339969 2.378659 3.676664 4.153505 3.709173 8 C 2.378660 1.339969 2.539531 3.709180 4.153518 9 H 3.502445 2.183546 1.090216 2.145794 3.463423 10 H 3.918342 3.440534 2.135989 1.090995 2.187127 11 H 3.440533 3.918347 3.397285 2.187126 1.090995 12 H 2.183548 3.502443 3.964078 3.463424 2.145794 13 H 2.173434 3.425022 4.647809 4.949051 4.257563 14 H 3.425021 2.173434 2.956591 4.257573 4.949065 15 S 2.550028 2.550023 3.981571 4.914221 4.914235 16 O 3.548902 3.420631 4.683067 5.697840 5.848829 17 O 3.420740 3.548990 4.980018 5.848989 5.698045 6 7 8 9 10 6 C 0.000000 7 C 2.539532 0.000000 8 C 3.676670 2.572397 0.000000 9 H 3.964079 4.507740 2.828199 0.000000 10 H 3.397287 5.226777 4.653303 2.516549 0.000000 11 H 2.135989 4.653299 5.226796 4.317867 2.459253 12 H 1.090216 2.828208 4.507745 5.053056 4.317870 13 H 2.956589 1.077136 3.624896 5.526818 5.998556 14 H 4.647813 3.624897 1.077136 2.849352 5.063865 15 S 3.981592 1.766248 1.766250 4.467677 5.956158 16 O 4.979913 2.708488 2.571833 4.976558 6.664497 17 O 4.683247 2.571866 2.708513 5.486103 6.909714 11 12 13 14 15 11 H 0.000000 12 H 2.516550 0.000000 13 H 5.063855 2.849359 0.000000 14 H 5.998576 5.526818 4.657607 0.000000 15 S 5.956183 4.467714 2.511886 2.511888 0.000000 16 O 6.909554 5.486040 3.243188 3.004234 1.444412 17 O 6.664737 4.976750 3.004234 3.243177 1.444409 16 17 16 O 0.000000 17 O 2.491810 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6260794 0.6957613 0.6118987 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2500104025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000101 0.000000 0.000000 Rot= 1.000000 0.000322 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263313704866E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.47D-02 Max=1.18D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.45D-03 Max=4.81D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.21D-04 Max=1.01D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.61D-04 Max=1.37D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.51D-05 Max=4.21D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.49D-06 Max=8.32D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.50D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 49 RMS=3.16D-07 Max=2.95D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.24D-08 Max=4.49D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.42D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.31D-08 NDo= 54 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 -0.000048833 0.000014520 -0.000040622 2 6 -0.000048897 -0.000014821 0.000040122 3 6 -0.000303337 0.000165178 0.003215332 4 6 -0.000403236 0.000036664 0.002478382 5 6 -0.000402919 -0.000036528 -0.002477555 6 6 -0.000302962 -0.000165192 -0.003215252 7 6 0.000154844 0.000584502 0.001813015 8 6 0.000154781 -0.000584949 -0.001813802 9 1 -0.000045351 0.000067896 0.000544911 10 1 -0.000010113 0.000001899 0.000456416 11 1 -0.000010070 -0.000001866 -0.000456292 12 1 -0.000045288 -0.000067893 -0.000544913 13 1 0.000010239 0.000075561 0.000248004 14 1 0.000010232 -0.000075605 -0.000248090 15 16 0.000615339 -0.000000066 -0.000000189 16 8 0.000338567 0.003849318 -0.001925454 17 8 0.000337003 -0.003848615 0.001925987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849318 RMS 0.001249716 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.006892580 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 10.99341 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682860 0.734872 -0.180653 2 6 0 -0.682854 -0.734842 0.180759 3 6 0 -1.961836 -1.433500 0.112640 4 6 0 -3.108474 -0.732557 -0.001766 5 6 0 -3.108489 0.732541 0.001725 6 6 0 -1.961856 1.433508 -0.112582 7 6 0 0.542721 1.203075 -0.453761 8 6 0 0.542731 -1.203036 0.453867 9 1 0 -1.934833 -2.523143 0.137958 10 1 0 -4.077675 -1.225636 -0.090796 11 1 0 -4.077707 1.225599 0.090682 12 1 0 -1.934871 2.523152 -0.137877 13 1 0 0.811700 2.191128 -0.787971 14 1 0 0.811715 -2.191078 0.788102 15 16 0 1.753394 0.000000 -0.000015 16 8 0 2.484263 -0.562392 -1.111731 17 8 0 2.484470 0.562346 1.111585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513499 0.000000 3 C 2.534490 1.458957 0.000000 4 C 2.840591 2.432479 1.348773 0.000000 5 C 2.432478 2.840594 2.453335 1.465102 0.000000 6 C 1.458958 2.534490 2.875841 2.453335 1.348773 7 C 1.340093 2.379112 3.680373 4.157186 3.709475 8 C 2.379112 1.340094 2.538189 3.709481 4.157199 9 H 3.504799 2.183415 1.090272 2.145497 3.463454 10 H 3.921280 3.440847 2.135736 1.091056 2.186855 11 H 3.440847 3.921284 3.398264 2.186855 1.091056 12 H 2.183417 3.504797 3.964667 3.463454 2.145497 13 H 2.173298 3.425409 4.652045 4.953162 4.256639 14 H 3.425409 2.173298 2.953431 4.256649 4.953175 15 S 2.551078 2.551074 3.983785 4.916748 4.916760 16 O 3.546895 3.425040 4.693155 5.704357 5.847693 17 O 3.425145 3.546981 4.975030 5.847850 5.704555 6 7 8 9 10 6 C 0.000000 7 C 2.538190 0.000000 8 C 3.680378 2.571607 0.000000 9 H 3.964668 4.513658 2.825031 0.000000 10 H 3.398266 5.232441 4.652453 2.515478 0.000000 11 H 2.135736 4.652449 5.232458 4.318242 2.457943 12 H 1.090272 2.825039 4.513663 5.053829 4.318245 13 H 2.953430 1.077169 3.624204 5.533998 6.005523 14 H 4.652048 3.624205 1.077169 2.841915 5.060699 15 S 3.983805 1.766071 1.766072 4.470828 5.959177 16 O 4.974926 2.705436 2.575086 4.993463 6.673922 17 O 4.693327 2.575118 2.705461 5.477082 6.906833 11 12 13 14 15 11 H 0.000000 12 H 2.515479 0.000000 13 H 5.060690 2.841921 0.000000 14 H 6.005541 5.533999 4.657009 0.000000 15 S 5.959200 4.470862 2.511713 2.511715 0.000000 16 O 6.906675 5.477018 3.237925 3.009884 1.444426 17 O 6.674153 4.993645 3.009884 3.237915 1.444424 16 17 16 O 0.000000 17 O 2.491620 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6264620 0.6948085 0.6115566 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2073070780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000092 0.000000 0.000000 Rot= 1.000000 0.000325 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.256475242674E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.47D-02 Max=1.18D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.46D-03 Max=4.81D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.19D-04 Max=1.01D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.60D-04 Max=1.38D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.49D-05 Max=4.17D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.49D-06 Max=8.20D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.50D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 49 RMS=3.15D-07 Max=2.96D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.23D-08 Max=4.46D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.47D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.32D-08 NDo= 54 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 -0.000039263 0.000012179 -0.000059088 2 6 -0.000039321 -0.000012457 0.000058591 3 6 -0.000259504 0.000188987 0.003034000 4 6 -0.000348630 0.000071838 0.002320111 5 6 -0.000348342 -0.000071708 -0.002319296 6 6 -0.000259170 -0.000188999 -0.003033932 7 6 0.000138452 0.000534027 0.001674983 8 6 0.000138392 -0.000534439 -0.001675759 9 1 -0.000038691 0.000073276 0.000512375 10 1 -0.000004905 0.000011096 0.000425770 11 1 -0.000004868 -0.000011064 -0.000425647 12 1 -0.000038635 -0.000073274 -0.000512377 13 1 0.000009221 0.000068160 0.000226891 14 1 0.000009214 -0.000068201 -0.000226977 15 16 0.000538803 -0.000000066 -0.000000185 16 8 0.000274384 0.003698187 -0.001803860 17 8 0.000272863 -0.003697541 0.001804400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698187 RMS 0.001181363 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.007200191 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 11.26172 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683004 0.734748 -0.180952 2 6 0 -0.682999 -0.734720 0.181055 3 6 0 -1.963083 -1.432455 0.127155 4 6 0 -3.109964 -0.732387 0.009304 5 6 0 -3.109978 0.732371 -0.009341 6 6 0 -1.963102 1.432463 -0.127097 7 6 0 0.543468 1.205652 -0.445853 8 6 0 0.543478 -1.205615 0.445955 9 1 0 -1.937244 -2.521738 0.167158 10 1 0 -4.079765 -1.226567 -0.066842 11 1 0 -4.079794 1.226531 0.066735 12 1 0 -1.937279 2.521748 -0.167077 13 1 0 0.812333 2.195348 -0.775352 14 1 0 0.812348 -2.195302 0.775478 15 16 0 1.754255 0.000000 -0.000016 16 8 0 2.485250 -0.549072 -1.118302 17 8 0 2.485451 0.549028 1.118157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513401 0.000000 3 C 2.535804 1.458888 0.000000 4 C 2.842326 2.433036 1.348821 0.000000 5 C 2.433034 2.842329 2.453665 1.464877 0.000000 6 C 1.458889 2.535804 2.876177 2.453665 1.348821 7 C 1.340208 2.379554 3.683849 4.160617 3.709745 8 C 2.379554 1.340209 2.536915 3.709750 4.160628 9 H 3.506993 2.183291 1.090324 2.145220 3.463479 10 H 3.923998 3.441131 2.135501 1.091112 2.186603 11 H 3.441131 3.924002 3.399165 2.186602 1.091112 12 H 2.183292 3.506992 3.965218 3.463480 2.145221 13 H 2.173177 3.425789 4.656008 4.956988 4.255772 14 H 3.425788 2.173178 2.950471 4.255781 4.957000 15 S 2.552024 2.552020 3.985813 4.919055 4.919067 16 O 3.544666 3.429372 4.703105 5.710650 5.846235 17 O 3.429473 3.544749 4.969690 5.846388 5.710840 6 7 8 9 10 6 C 0.000000 7 C 2.536916 0.000000 8 C 3.683854 2.570900 0.000000 9 H 3.965219 4.519198 2.822036 0.000000 10 H 3.399166 5.237711 4.651642 2.514483 0.000000 11 H 2.135501 4.651638 5.237727 4.318580 2.456732 12 H 1.090324 2.822044 4.519202 5.054549 4.318583 13 H 2.950469 1.077199 3.623593 5.540704 6.011997 14 H 4.656011 3.623593 1.077198 2.834937 5.057738 15 S 3.985830 1.765891 1.765893 4.473731 5.961939 16 O 4.969588 2.702177 2.578455 5.010217 6.683112 17 O 4.703269 2.578484 2.702201 5.467562 6.903551 11 12 13 14 15 11 H 0.000000 12 H 2.514483 0.000000 13 H 5.057729 2.834942 0.000000 14 H 6.012014 5.540705 4.656488 0.000000 15 S 5.961960 4.473761 2.511557 2.511558 0.000000 16 O 6.903397 5.467497 3.232353 3.015804 1.444437 17 O 6.683334 5.010388 3.015804 3.232344 1.444435 16 17 16 O 0.000000 17 O 2.491500 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6267689 0.6939184 0.6112690 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1684532112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000084 0.000000 0.000000 Rot= 1.000000 0.000328 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.250037098564E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.47D-02 Max=1.19D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.47D-03 Max=4.81D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.18D-04 Max=1.02D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.60D-04 Max=1.40D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.46D-05 Max=4.14D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.50D-06 Max=8.08D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.50D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 49 RMS=3.14D-07 Max=2.95D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.22D-08 Max=4.44D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.52D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 54 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 -0.000031513 0.000010797 -0.000072187 2 6 -0.000031567 -0.000011053 0.000071694 3 6 -0.000220787 0.000208853 0.002853127 4 6 -0.000300566 0.000102479 0.002166718 5 6 -0.000300304 -0.000102354 -0.002165917 6 6 -0.000220492 -0.000208864 -0.002853068 7 6 0.000122464 0.000487604 0.001547523 8 6 0.000122405 -0.000487986 -0.001548283 9 1 -0.000032737 0.000077876 0.000480212 10 1 -0.000000288 0.000019217 0.000396365 11 1 -0.000000257 -0.000019185 -0.000396244 12 1 -0.000032688 -0.000077874 -0.000480216 13 1 0.000008223 0.000061477 0.000207795 14 1 0.000008217 -0.000061515 -0.000207878 15 16 0.000471117 -0.000000064 -0.000000183 16 8 0.000220125 0.003534379 -0.001677355 17 8 0.000218649 -0.003533788 0.001677900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534379 RMS 0.001112969 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.007555898 at pt 36 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 11.53003 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683120 0.734612 -0.181326 2 6 0 -0.683115 -0.734585 0.181426 3 6 0 -1.964222 -1.431251 0.141673 4 6 0 -3.111321 -0.732059 0.020309 5 6 0 -3.111334 0.732044 -0.020342 6 6 0 -1.964239 1.431259 -0.141615 7 6 0 0.544182 1.208165 -0.438072 8 6 0 0.544191 -1.208130 0.438170 9 1 0 -1.939463 -2.519973 0.196316 10 1 0 -4.081675 -1.227069 -0.043078 11 1 0 -4.081701 1.227035 0.042979 12 1 0 -1.939495 2.519983 -0.196235 13 1 0 0.812937 2.199420 -0.763033 14 1 0 0.812952 -2.199376 0.763154 15 16 0 1.755043 0.000000 -0.000016 16 8 0 2.486110 -0.535548 -1.124805 17 8 0 2.486305 0.535506 1.124663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513316 0.000000 3 C 2.537028 1.458821 0.000000 4 C 2.843930 2.433547 1.348865 0.000000 5 C 2.433546 2.843933 2.453968 1.464667 0.000000 6 C 1.458821 2.537029 2.876494 2.453969 1.348865 7 C 1.340314 2.379982 3.687101 4.163807 3.709985 8 C 2.379982 1.340315 2.535711 3.709990 4.163817 9 H 3.509036 2.183173 1.090373 2.144963 3.463501 10 H 3.926510 3.441388 2.135282 1.091164 2.186368 11 H 3.441388 3.926514 3.399992 2.186367 1.091164 12 H 2.183174 3.509035 3.965733 3.463501 2.144964 13 H 2.173070 3.426158 4.659708 4.960544 4.254960 14 H 3.426157 2.173071 2.947702 4.254969 4.960555 15 S 2.552874 2.552870 3.987666 4.921160 4.921171 16 O 3.542242 3.433634 4.712929 5.716742 5.844485 17 O 3.433730 3.542322 4.964030 5.844633 5.716924 6 7 8 9 10 6 C 0.000000 7 C 2.535712 0.000000 8 C 3.687106 2.570269 0.000000 9 H 3.965734 4.524374 2.819213 0.000000 10 H 3.399994 5.242608 4.650870 2.513560 0.000000 11 H 2.135282 4.650867 5.242623 4.318885 2.455613 12 H 1.090373 2.819220 4.524378 5.055220 4.318888 13 H 2.947700 1.077225 3.623053 5.546956 6.018005 14 H 4.659711 3.623053 1.077225 2.828405 5.054974 15 S 3.987682 1.765712 1.765714 4.476402 5.964463 16 O 4.963929 2.698744 2.581919 5.026828 6.692094 17 O 4.713085 2.581947 2.698767 5.457582 6.899902 11 12 13 14 15 11 H 0.000000 12 H 2.513560 0.000000 13 H 5.054965 2.828410 0.000000 14 H 6.018021 5.546957 4.656033 0.000000 15 S 5.964482 4.476429 2.511415 2.511417 0.000000 16 O 6.899751 5.457516 3.226520 3.021948 1.444445 17 O 6.692306 5.026989 3.021947 3.226511 1.444443 16 17 16 O 0.000000 17 O 2.491438 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6270111 0.6930887 0.6110284 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1331373878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000076 0.000000 0.000000 Rot= 1.000000 0.000330 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.243995310846E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.47D-02 Max=1.19D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.48D-03 Max=4.80D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.16D-04 Max=1.02D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.59D-04 Max=1.41D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.44D-05 Max=4.10D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.51D-06 Max=7.95D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.51D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.13D-07 Max=2.95D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.21D-08 Max=4.42D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.56D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.97D-09 Max=1.34D-08 NDo= 54 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 -0.000025362 0.000010220 -0.000080798 2 6 -0.000025413 -0.000010456 0.000080311 3 6 -0.000186670 0.000224850 0.002672818 4 6 -0.000258330 0.000128832 0.002017626 5 6 -0.000258095 -0.000128710 -0.002016842 6 6 -0.000186412 -0.000224859 -0.002672771 7 6 0.000106886 0.000444582 0.001429082 8 6 0.000106829 -0.000444936 -0.001429825 9 1 -0.000027416 0.000081732 0.000448367 10 1 0.000003817 0.000026346 0.000368015 11 1 0.000003843 -0.000026315 -0.000367897 12 1 -0.000027373 -0.000081731 -0.000448372 13 1 0.000007242 0.000055393 0.000190404 14 1 0.000007235 -0.000055427 -0.000190485 15 16 0.000411198 -0.000000061 -0.000000178 16 8 0.000174726 0.003359432 -0.001547853 17 8 0.000173297 -0.003358893 0.001548398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003359432 RMS 0.001044518 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.007971795 at pt 36 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 11.79834 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683211 0.734465 -0.181762 2 6 0 -0.683206 -0.734439 0.181860 3 6 0 -1.965259 -1.429890 0.156190 4 6 0 -3.112556 -0.731575 0.031256 5 6 0 -3.112568 0.731561 -0.031285 6 6 0 -1.965275 1.429898 -0.156132 7 6 0 0.544861 1.210623 -0.430393 8 6 0 0.544870 -1.210590 0.430487 9 1 0 -1.941502 -2.517849 0.225429 10 1 0 -4.083419 -1.227152 -0.019481 11 1 0 -4.083443 1.227120 0.019389 12 1 0 -1.941531 2.517859 -0.225349 13 1 0 0.813511 2.203362 -0.750960 14 1 0 0.813526 -2.203320 0.751076 15 16 0 1.755763 -0.000001 -0.000016 16 8 0 2.486858 -0.521842 -1.131219 17 8 0 2.487048 0.521802 1.131079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513242 0.000000 3 C 2.538167 1.458756 0.000000 4 C 2.845412 2.434016 1.348904 0.000000 5 C 2.434014 2.845415 2.454248 1.464472 0.000000 6 C 1.458757 2.538167 2.876792 2.454249 1.348904 7 C 1.340412 2.380393 3.690135 4.166768 3.710198 8 C 2.380393 1.340412 2.534576 3.710203 4.166777 9 H 3.510933 2.183062 1.090419 2.144725 3.463519 10 H 3.928828 3.441620 2.135079 1.091212 2.186149 11 H 3.441620 3.928832 3.400752 2.186149 1.091212 12 H 2.183063 3.510932 3.966214 3.463520 2.144725 13 H 2.172975 3.426513 4.663154 4.963842 4.254201 14 H 3.426513 2.172976 2.945119 4.254209 4.963852 15 S 2.553638 2.553635 3.989359 4.923080 4.923089 16 O 3.539649 3.437831 4.722639 5.722655 5.842469 17 O 3.437923 3.539727 4.958079 5.842613 5.722830 6 7 8 9 10 6 C 0.000000 7 C 2.534577 0.000000 8 C 3.690139 2.569706 0.000000 9 H 3.966215 4.529196 2.816562 0.000000 10 H 3.400754 5.247149 4.650140 2.512705 0.000000 11 H 2.135079 4.650137 5.247162 4.319161 2.454580 12 H 1.090419 2.816568 4.529199 5.055844 4.319163 13 H 2.945118 1.077249 3.622576 5.552771 6.023572 14 H 4.663157 3.622576 1.077249 2.822306 5.052398 15 S 3.989374 1.765536 1.765538 4.478857 5.966768 16 O 4.957980 2.695171 2.585463 5.043304 6.700892 17 O 4.722787 2.585490 2.695193 5.447177 6.895916 11 12 13 14 15 11 H 0.000000 12 H 2.512705 0.000000 13 H 5.052390 2.822311 0.000000 14 H 6.023586 5.552772 4.655637 0.000000 15 S 5.966785 4.478881 2.511287 2.511288 0.000000 16 O 6.895768 5.447110 3.220469 3.028274 1.444451 17 O 6.701095 5.043456 3.028273 3.220461 1.444448 16 17 16 O 0.000000 17 O 2.491422 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6271986 0.6923175 0.6108278 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1010609024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000070 0.000000 0.000000 Rot= 1.000000 0.000331 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238346658517E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.48D-02 Max=1.19D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.49D-03 Max=4.80D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.14D-04 Max=1.02D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.59D-04 Max=1.42D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.41D-05 Max=4.07D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.51D-06 Max=7.81D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.51D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.11D-07 Max=2.94D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.20D-08 Max=4.40D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.59D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.97D-09 Max=1.35D-08 NDo= 54 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 -0.000020611 0.000010333 -0.000085656 2 6 -0.000020657 -0.000010551 0.000085177 3 6 -0.000156632 0.000237043 0.002493125 4 6 -0.000221261 0.000151120 0.001872202 5 6 -0.000221050 -0.000151000 -0.001871438 6 6 -0.000156409 -0.000237051 -0.002493086 7 6 0.000091802 0.000404386 0.001318160 8 6 0.000091747 -0.000404712 -0.001318881 9 1 -0.000022658 0.000084860 0.000416828 10 1 0.000007471 0.000032545 0.000340572 11 1 0.000007492 -0.000032514 -0.000340457 12 1 -0.000022621 -0.000084860 -0.000416834 13 1 0.000006279 0.000049806 0.000174449 14 1 0.000006273 -0.000049837 -0.000174528 15 16 0.000358357 -0.000000059 -0.000000172 16 8 0.000136928 0.003174876 -0.001416852 17 8 0.000135549 -0.003174385 0.001417391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174876 RMS 0.000976004 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.008458193 at pt 36 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 12.06666 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683282 0.734311 -0.182250 2 6 0 -0.683277 -0.734286 0.182345 3 6 0 -1.966203 -1.428371 0.170702 4 6 0 -3.113679 -0.730938 0.042153 5 6 0 -3.113690 0.730924 -0.042177 6 6 0 -1.966217 1.428379 -0.170643 7 6 0 0.545502 1.213032 -0.422794 8 6 0 0.545510 -1.213001 0.422883 9 1 0 -1.943374 -2.515369 0.254497 10 1 0 -4.085009 -1.226823 0.003972 11 1 0 -4.085031 1.226792 -0.004056 12 1 0 -1.943400 2.515378 -0.254417 13 1 0 0.814054 2.207191 -0.739085 14 1 0 0.814068 -2.207152 0.739195 15 16 0 1.756421 -0.000001 -0.000017 16 8 0 2.487510 -0.507975 -1.137523 17 8 0 2.487693 0.507937 1.137385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513177 0.000000 3 C 2.539223 1.458694 0.000000 4 C 2.846777 2.434444 1.348940 0.000000 5 C 2.434443 2.846780 2.454505 1.464292 0.000000 6 C 1.458694 2.539223 2.877071 2.454506 1.348940 7 C 1.340502 2.380785 3.692954 4.169508 3.710388 8 C 2.380785 1.340502 2.533512 3.710392 4.169517 9 H 3.512690 2.182958 1.090462 2.144504 3.463535 10 H 3.930963 3.441830 2.134891 1.091257 2.185948 11 H 3.441829 3.930967 3.401450 2.185947 1.091257 12 H 2.182959 3.512689 3.966662 3.463535 2.144505 13 H 2.172891 3.426853 4.666353 4.966893 4.253494 14 H 3.426852 2.172892 2.942719 4.253502 4.966902 15 S 2.554324 2.554321 3.990904 4.924827 4.924836 16 O 3.536911 3.441970 4.732245 5.728409 5.840213 17 O 3.442058 3.536986 4.951864 5.840353 5.728576 6 7 8 9 10 6 C 0.000000 7 C 2.533513 0.000000 8 C 3.692958 2.569203 0.000000 9 H 3.966662 4.533673 2.814082 0.000000 10 H 3.401451 5.251348 4.649451 2.511915 0.000000 11 H 2.134891 4.649448 5.251360 4.319411 2.453628 12 H 1.090462 2.814087 4.533676 5.056422 4.319413 13 H 2.942717 1.077271 3.622154 5.558163 6.028715 14 H 4.666356 3.622154 1.077271 2.816632 5.050006 15 S 3.990917 1.765365 1.765366 4.481108 5.968871 16 O 4.951768 2.691486 2.589071 5.059652 6.709528 17 O 4.732385 2.589097 2.691508 5.436379 6.891621 11 12 13 14 15 11 H 0.000000 12 H 2.511915 0.000000 13 H 5.049999 2.816635 0.000000 14 H 6.028728 5.558164 4.655291 0.000000 15 S 5.968886 4.481130 2.511169 2.511171 0.000000 16 O 6.891477 5.436313 3.214239 3.034745 1.444454 17 O 6.709720 5.059795 3.034744 3.214231 1.444452 16 17 16 O 0.000000 17 O 2.491442 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6273415 0.6916026 0.6106609 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.0719587870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000063 0.000000 0.000000 Rot= 1.000000 0.000333 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.233088473621E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.48D-02 Max=1.20D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.49D-03 Max=4.80D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.11D-04 Max=1.03D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.58D-04 Max=1.43D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.39D-05 Max=4.03D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.52D-06 Max=7.67D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.51D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.10D-07 Max=2.92D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.19D-08 Max=4.38D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.63D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.36D-08 NDo= 54 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 -0.000017031 0.000011012 -0.000087439 2 6 -0.000017072 -0.000011213 0.000086970 3 6 -0.000130190 0.000245477 0.002314085 4 6 -0.000188726 0.000169507 0.001729919 5 6 -0.000188536 -0.000169389 -0.001729176 6 6 -0.000129998 -0.000245484 -0.002314056 7 6 0.000077269 0.000366567 0.001213376 8 6 0.000077215 -0.000366868 -0.001214072 9 1 -0.000018400 0.000087278 0.000385565 10 1 0.000010732 0.000037865 0.000313895 11 1 0.000010747 -0.000037834 -0.000313783 12 1 -0.000018369 -0.000087279 -0.000385572 13 1 0.000005341 0.000044632 0.000159684 14 1 0.000005335 -0.000044661 -0.000159760 15 16 0.000311627 -0.000000054 -0.000000168 16 8 0.000105692 0.002981975 -0.001285955 17 8 0.000104365 -0.002981531 0.001286488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981975 RMS 0.000907449 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.009027900 at pt 36 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 12.33498 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683337 0.734150 -0.182779 2 6 0 -0.683332 -0.734126 0.182870 3 6 0 -1.967061 -1.426694 0.185205 4 6 0 -3.114699 -0.730147 0.053005 5 6 0 -3.114708 0.730134 -0.053024 6 6 0 -1.967074 1.426702 -0.185146 7 6 0 0.546103 1.215396 -0.415255 8 6 0 0.546111 -1.215367 0.415340 9 1 0 -1.945086 -2.512532 0.283520 10 1 0 -4.086458 -1.226087 0.027299 11 1 0 -4.086477 1.226058 -0.027374 12 1 0 -1.945110 2.512542 -0.283440 13 1 0 0.814564 2.210922 -0.727363 14 1 0 0.814577 -2.210885 0.727467 15 16 0 1.757021 -0.000001 -0.000017 16 8 0 2.488078 -0.493964 -1.143700 17 8 0 2.488255 0.493928 1.143565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513120 0.000000 3 C 2.540198 1.458635 0.000000 4 C 2.848031 2.434836 1.348972 0.000000 5 C 2.434835 2.848033 2.454741 1.464126 0.000000 6 C 1.458635 2.540198 2.877330 2.454742 1.348972 7 C 1.340584 2.381155 3.695563 4.172035 3.710556 8 C 2.381156 1.340584 2.532520 3.710560 4.172042 9 H 3.514312 2.182861 1.090501 2.144301 3.463548 10 H 3.932924 3.442018 2.134717 1.091299 2.185761 11 H 3.442018 3.932927 3.402088 2.185761 1.091299 12 H 2.182862 3.514311 3.967076 3.463548 2.144301 13 H 2.172817 3.427175 4.669312 4.969705 4.252839 14 H 3.427174 2.172818 2.940496 4.252846 4.969713 15 S 2.554941 2.554939 3.992311 4.926416 4.926424 16 O 3.534050 3.446058 4.741755 5.734021 5.837740 17 O 3.446141 3.534122 4.945411 5.837875 5.734180 6 7 8 9 10 6 C 0.000000 7 C 2.532521 0.000000 8 C 3.695567 2.568754 0.000000 9 H 3.967077 4.537814 2.811775 0.000000 10 H 3.402089 5.255218 4.648805 2.511187 0.000000 11 H 2.134717 4.648802 5.255228 4.319637 2.452755 12 H 1.090501 2.811780 4.537817 5.056957 4.319639 13 H 2.940495 1.077290 3.621780 5.563144 6.033453 14 H 4.669314 3.621781 1.077290 2.811374 5.047792 15 S 3.992322 1.765201 1.765202 4.483169 5.970785 16 O 4.945318 2.687715 2.592733 5.075876 6.718018 17 O 4.741888 2.592758 2.687736 5.425219 6.887043 11 12 13 14 15 11 H 0.000000 12 H 2.511188 0.000000 13 H 5.047786 2.811377 0.000000 14 H 6.033465 5.563144 4.654988 0.000000 15 S 5.970798 4.483188 2.511063 2.511064 0.000000 16 O 6.886903 5.425153 3.207865 3.041330 1.444457 17 O 6.718201 5.076010 3.041329 3.207858 1.444455 16 17 16 O 0.000000 17 O 2.491489 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6274486 0.6909424 0.6105221 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.0455888760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000058 0.000000 0.000000 Rot= 1.000000 0.000334 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.228218501959E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.48D-02 Max=1.20D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.50D-03 Max=4.79D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.09D-04 Max=1.03D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.58D-04 Max=1.44D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.36D-05 Max=3.99D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.53D-06 Max=7.53D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.52D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.09D-07 Max=2.91D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.18D-08 Max=4.37D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.01D-08 Max=6.66D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.37D-08 NDo= 54 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 -0.000014410 0.000012156 -0.000086746 2 6 -0.000014448 -0.000012343 0.000086291 3 6 -0.000106903 0.000250188 0.002135725 4 6 -0.000160157 0.000184123 0.001590295 5 6 -0.000159989 -0.000184006 -0.001589578 6 6 -0.000106743 -0.000250194 -0.002135705 7 6 0.000063389 0.000330721 0.001113507 8 6 0.000063339 -0.000330996 -0.001114178 9 1 -0.000014588 0.000088997 0.000354552 10 1 0.000013651 0.000042347 0.000287858 11 1 0.000013661 -0.000042316 -0.000287750 12 1 -0.000014562 -0.000089000 -0.000354560 13 1 0.000004432 0.000039799 0.000145879 14 1 0.000004426 -0.000039825 -0.000145952 15 16 0.000270387 -0.000000054 -0.000000160 16 8 0.000079893 0.002781976 -0.001156355 17 8 0.000078620 -0.002781573 0.001156877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781976 RMS 0.000838885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.009702082 at pt 36 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 12.60329 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683379 0.733984 -0.183339 2 6 0 -0.683375 -0.733961 0.183428 3 6 0 -1.967839 -1.424860 0.199697 4 6 0 -3.115622 -0.729205 0.063817 5 6 0 -3.115631 0.729193 -0.063831 6 6 0 -1.967851 1.424868 -0.199638 7 6 0 0.546662 1.217720 -0.407760 8 6 0 0.546670 -1.217692 0.407840 9 1 0 -1.946648 -2.509341 0.312497 10 1 0 -4.087773 -1.224949 0.050517 11 1 0 -4.087790 1.224921 -0.050584 12 1 0 -1.946670 2.509351 -0.312418 13 1 0 0.815039 2.214567 -0.715756 14 1 0 0.815052 -2.214533 0.715854 15 16 0 1.757566 -0.000001 -0.000017 16 8 0 2.488576 -0.479826 -1.149737 17 8 0 2.488746 0.479793 1.149604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513070 0.000000 3 C 2.541094 1.458580 0.000000 4 C 2.849178 2.435192 1.349001 0.000000 5 C 2.435191 2.849180 2.454957 1.463973 0.000000 6 C 1.458580 2.541095 2.877571 2.454957 1.349001 7 C 1.340659 2.381502 3.697965 4.174354 3.710706 8 C 2.381502 1.340659 2.531601 3.710709 4.174360 9 H 3.515801 2.182771 1.090538 2.144114 3.463559 10 H 3.934718 3.442188 2.134558 1.091337 2.185591 11 H 3.442188 3.934721 3.402671 2.185591 1.091337 12 H 2.182772 3.515800 3.967458 3.463560 2.144115 13 H 2.172752 3.427477 4.672033 4.972286 4.252236 14 H 3.427476 2.172752 2.938450 4.252241 4.972293 15 S 2.555494 2.555492 3.993589 4.927857 4.927864 16 O 3.531084 3.450099 4.751178 5.739507 5.835070 17 O 3.450178 3.531154 4.938742 5.835200 5.739657 6 7 8 9 10 6 C 0.000000 7 C 2.531601 0.000000 8 C 3.697968 2.568353 0.000000 9 H 3.967459 4.541624 2.809641 0.000000 10 H 3.402672 5.258768 4.648204 2.510520 0.000000 11 H 2.134558 4.648201 5.258777 4.319841 2.451956 12 H 1.090538 2.809645 4.541626 5.057449 4.319843 13 H 2.938449 1.077308 3.621449 5.567722 6.037799 14 H 4.672035 3.621450 1.077308 2.806528 5.045755 15 S 3.993599 1.765045 1.765046 4.485048 5.972523 16 O 4.938652 2.683881 2.596438 5.091980 6.726379 17 O 4.751303 2.596461 2.683901 5.413722 6.882204 11 12 13 14 15 11 H 0.000000 12 H 2.510520 0.000000 13 H 5.045749 2.806530 0.000000 14 H 6.037809 5.567722 4.654722 0.000000 15 S 5.972535 4.485064 2.510966 2.510967 0.000000 16 O 6.882070 5.413657 3.201378 3.048002 1.444459 17 O 6.726551 5.092105 3.048000 3.201372 1.444457 16 17 16 O 0.000000 17 O 2.491554 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6275274 0.6903353 0.6104066 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.0217414482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000052 0.000000 0.000000 Rot= 1.000000 0.000335 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223734798682E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.48D-02 Max=1.20D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.51D-03 Max=4.78D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.06D-04 Max=1.04D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.57D-04 Max=1.45D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.33D-05 Max=3.95D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.54D-06 Max=7.38D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.52D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.07D-07 Max=2.89D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.17D-08 Max=4.43D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.01D-08 Max=6.69D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.39D-08 NDo= 54 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 -0.000012548 0.000013657 -0.000084132 2 6 -0.000012584 -0.000013832 0.000083692 3 6 -0.000086383 0.000251201 0.001958059 4 6 -0.000135050 0.000195068 0.001452948 5 6 -0.000134902 -0.000194951 -0.001452259 6 6 -0.000086252 -0.000251206 -0.001958045 7 6 0.000050264 0.000296520 0.001017501 8 6 0.000050217 -0.000296773 -0.001018144 9 1 -0.000011172 0.000090028 0.000323754 10 1 0.000016271 0.000046020 0.000262345 11 1 0.000016277 -0.000045988 -0.000262242 12 1 -0.000011151 -0.000090031 -0.000323762 13 1 0.000003559 0.000035240 0.000132819 14 1 0.000003553 -0.000035264 -0.000132889 15 16 0.000234065 -0.000000050 -0.000000151 16 8 0.000058526 0.002575973 -0.001029090 17 8 0.000057310 -0.002575612 0.001029598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575973 RMS 0.000770354 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.010506618 at pt 36 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 12.87161 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683411 0.733815 -0.183924 2 6 0 -0.683407 -0.733794 0.184010 3 6 0 -1.968542 -1.422867 0.214176 4 6 0 -3.116456 -0.728111 0.074593 5 6 0 -3.116463 0.728100 -0.074602 6 6 0 -1.968553 1.422875 -0.214117 7 6 0 0.547179 1.220006 -0.400293 8 6 0 0.547187 -1.219981 0.400369 9 1 0 -1.948066 -2.505795 0.341427 10 1 0 -4.088962 -1.223412 0.073640 11 1 0 -4.088977 1.223385 -0.073698 12 1 0 -1.948085 2.505806 -0.341349 13 1 0 0.815478 2.218137 -0.704231 14 1 0 0.815491 -2.218105 0.704323 15 16 0 1.758060 -0.000001 -0.000018 16 8 0 2.489011 -0.465575 -1.155620 17 8 0 2.489175 0.465544 1.155491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513027 0.000000 3 C 2.541913 1.458528 0.000000 4 C 2.850222 2.435514 1.349028 0.000000 5 C 2.435514 2.850224 2.455153 1.463834 0.000000 6 C 1.458528 2.541914 2.877792 2.455154 1.349028 7 C 1.340727 2.381824 3.700163 4.176470 3.710838 8 C 2.381824 1.340727 2.530755 3.710841 4.176475 9 H 3.517161 2.182689 1.090571 2.143944 3.463570 10 H 3.936350 3.442341 2.134412 1.091371 2.185435 11 H 3.442341 3.936352 3.403200 2.185435 1.091371 12 H 2.182690 3.517160 3.967808 3.463570 2.143944 13 H 2.172694 3.427758 4.674522 4.974641 4.251683 14 H 3.427757 2.172695 2.936578 4.251688 4.974647 15 S 2.555990 2.555989 3.994745 4.929159 4.929165 16 O 3.528029 3.454097 4.760518 5.744877 5.832221 17 O 3.454172 3.528096 4.931877 5.832345 5.745019 6 7 8 9 10 6 C 0.000000 7 C 2.530755 0.000000 8 C 3.700165 2.567995 0.000000 9 H 3.967808 4.545107 2.807682 0.000000 10 H 3.403201 5.262006 4.647649 2.509911 0.000000 11 H 2.134412 4.647647 5.262014 4.320025 2.451229 12 H 1.090571 2.807685 4.545109 5.057898 4.320027 13 H 2.936576 1.077324 3.621156 5.571904 6.041761 14 H 4.674523 3.621157 1.077324 2.802090 5.043891 15 S 3.994753 1.764900 1.764901 4.486754 5.974096 16 O 4.931789 2.680003 2.600175 5.107964 6.734622 17 O 4.760635 2.600197 2.680022 5.401913 6.877125 11 12 13 14 15 11 H 0.000000 12 H 2.509912 0.000000 13 H 5.043886 2.802092 0.000000 14 H 6.041770 5.571904 4.654488 0.000000 15 S 5.974106 4.486768 2.510878 2.510879 0.000000 16 O 6.876996 5.401848 3.194804 3.054737 1.444460 17 O 6.734784 5.108079 3.054735 3.194798 1.444459 16 17 16 O 0.000000 17 O 2.491629 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6275850 0.6897803 0.6103103 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.0002483698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000047 0.000000 0.000000 Rot= 1.000000 0.000335 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.219635655586E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.48D-02 Max=1.21D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.52D-03 Max=4.78D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.03D-04 Max=1.04D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.57D-04 Max=1.47D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.33D-05 Max=3.91D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.54D-06 Max=7.22D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.52D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.06D-07 Max=2.87D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.16D-08 Max=4.55D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.72D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.40D-08 NDo= 54 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 -0.000011262 0.000015434 -0.000080006 2 6 -0.000011292 -0.000015595 0.000079583 3 6 -0.000068280 0.000248531 0.001781096 4 6 -0.000112974 0.000202410 0.001317461 5 6 -0.000112844 -0.000202294 -0.001316803 6 6 -0.000068173 -0.000248537 -0.001781089 7 6 0.000037957 0.000263734 0.000924346 8 6 0.000037912 -0.000263965 -0.000924959 9 1 -0.000008115 0.000090369 0.000293164 10 1 0.000018623 0.000048901 0.000237273 11 1 0.000018624 -0.000048870 -0.000237173 12 1 -0.000008099 -0.000090374 -0.000293172 13 1 0.000002730 0.000030913 0.000120344 14 1 0.000002724 -0.000030935 -0.000120411 15 16 0.000201876 -0.000000047 -0.000000144 16 8 0.000040875 0.002364841 -0.000905280 17 8 0.000039719 -0.002364518 0.000905771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364841 RMS 0.000701884 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.011472403 at pt 36 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 13.13993 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683436 0.733644 -0.184528 2 6 0 -0.683432 -0.733624 0.184609 3 6 0 -1.969173 -1.420717 0.228640 4 6 0 -3.117205 -0.726867 0.085338 5 6 0 -3.117211 0.726857 -0.085341 6 6 0 -1.969183 1.420725 -0.228581 7 6 0 0.547650 1.222259 -0.392843 8 6 0 0.547658 -1.222235 0.392914 9 1 0 -1.949345 -2.501896 0.370310 10 1 0 -4.090032 -1.221477 0.096679 11 1 0 -4.090045 1.221452 -0.096727 12 1 0 -1.949363 2.501907 -0.370233 13 1 0 0.815881 2.221639 -0.692760 14 1 0 0.815893 -2.221609 0.692845 15 16 0 1.758504 -0.000001 -0.000018 16 8 0 2.489393 -0.451223 -1.161341 17 8 0 2.489549 0.451193 1.161214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512989 0.000000 3 C 2.542656 1.458481 0.000000 4 C 2.851166 2.435805 1.349051 0.000000 5 C 2.435805 2.851167 2.455331 1.463709 0.000000 6 C 1.458481 2.542656 2.877993 2.455331 1.349051 7 C 1.340789 2.382119 3.702157 4.178386 3.710955 8 C 2.382119 1.340789 2.529984 3.710958 4.178391 9 H 3.518393 2.182615 1.090602 2.143790 3.463578 10 H 3.937825 3.442478 2.134280 1.091403 2.185295 11 H 3.442477 3.937827 3.403677 2.185295 1.091403 12 H 2.182615 3.518392 3.968125 3.463579 2.143790 13 H 2.172644 3.428016 4.676779 4.976774 4.251181 14 H 3.428015 2.172644 2.934878 4.251185 4.976779 15 S 2.556433 2.556432 3.995785 4.930330 4.930335 16 O 3.524899 3.458056 4.769777 5.750141 5.829207 17 O 3.458126 3.524962 4.924830 5.829324 5.750274 6 7 8 9 10 6 C 0.000000 7 C 2.529985 0.000000 8 C 3.702159 2.567677 0.000000 9 H 3.968126 4.548266 2.805899 0.000000 10 H 3.403678 5.264938 4.647141 2.509360 0.000000 11 H 2.134280 4.647139 5.264945 4.320190 2.450573 12 H 1.090601 2.805902 4.548267 5.058305 4.320191 13 H 2.934877 1.077338 3.620897 5.575695 6.045348 14 H 4.676780 3.620898 1.077338 2.798059 5.042200 15 S 3.995792 1.764765 1.764766 4.488292 5.975510 16 O 4.924747 2.676096 2.603939 5.123827 6.742754 17 O 4.769886 2.603960 2.676115 5.389810 6.871822 11 12 13 14 15 11 H 0.000000 12 H 2.509360 0.000000 13 H 5.042195 2.798061 0.000000 14 H 6.045356 5.575695 4.654283 0.000000 15 S 5.975519 4.488304 2.510799 2.510800 0.000000 16 O 6.871699 5.389747 3.188166 3.061515 1.444461 17 O 6.742905 5.123933 3.061513 3.188160 1.444460 16 17 16 O 0.000000 17 O 2.491709 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6276267 0.6892764 0.6102297 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9809655499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000042 0.000000 0.000000 Rot= 1.000000 0.000336 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.215919555457E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.48D-02 Max=1.21D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-03 Max=4.77D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.00D-04 Max=1.04D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.56D-04 Max=1.48D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.33D-05 Max=3.87D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.55D-06 Max=7.07D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.52D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.04D-07 Max=2.84D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.15D-08 Max=4.66D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.74D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.41D-08 NDo= 54 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 -0.000010396 0.000017407 -0.000074773 2 6 -0.000010424 -0.000017558 0.000074368 3 6 -0.000052314 0.000242190 0.001604844 4 6 -0.000093567 0.000206195 0.001183548 5 6 -0.000093454 -0.000206080 -0.001182921 6 6 -0.000052231 -0.000242196 -0.001604843 7 6 0.000026558 0.000232149 0.000833262 8 6 0.000026517 -0.000232358 -0.000833843 9 1 -0.000005385 0.000090028 0.000262759 10 1 0.000020735 0.000051006 0.000212556 11 1 0.000020732 -0.000050974 -0.000212462 12 1 -0.000005373 -0.000090033 -0.000262768 13 1 0.000001951 0.000026774 0.000108294 14 1 0.000001946 -0.000026793 -0.000108358 15 16 0.000173460 -0.000000044 -0.000000136 16 8 0.000026168 0.002149437 -0.000785588 17 8 0.000025076 -0.002149150 0.000786060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149437 RMS 0.000633513 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.012650965 at pt 36 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 13.40824 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683456 0.733471 -0.185144 2 6 0 -0.683452 -0.733452 0.185222 3 6 0 -1.969737 -1.418410 0.243085 4 6 0 -3.117872 -0.725472 0.096053 5 6 0 -3.117878 0.725463 -0.096051 6 6 0 -1.969745 1.418417 -0.243026 7 6 0 0.548076 1.224479 -0.385400 8 6 0 0.548083 -1.224457 0.385465 9 1 0 -1.950489 -2.497644 0.399143 10 1 0 -4.090986 -1.219146 0.119642 11 1 0 -4.090998 1.219124 -0.119679 12 1 0 -1.950505 2.497654 -0.399067 13 1 0 0.816245 2.225079 -0.681321 14 1 0 0.816257 -2.225052 0.681400 15 16 0 1.758901 -0.000001 -0.000019 16 8 0 2.489727 -0.436780 -1.166890 17 8 0 2.489876 0.436752 1.166767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512956 0.000000 3 C 2.543322 1.458438 0.000000 4 C 2.852011 2.436065 1.349072 0.000000 5 C 2.436065 2.852012 2.455489 1.463596 0.000000 6 C 1.458438 2.543323 2.878175 2.455490 1.349072 7 C 1.340844 2.382387 3.703948 4.180105 3.711059 8 C 2.382387 1.340844 2.529290 3.711061 4.180109 9 H 3.519498 2.182548 1.090629 2.143651 3.463586 10 H 3.939146 3.442599 2.134161 1.091431 2.185169 11 H 3.442599 3.939148 3.404104 2.185169 1.091431 12 H 2.182549 3.519498 3.968411 3.463586 2.143651 13 H 2.172600 3.428250 4.678807 4.978688 4.250731 14 H 3.428250 2.172600 2.933352 4.250734 4.978693 15 S 2.556827 2.556825 3.996714 4.931375 4.931378 16 O 3.521705 3.461978 4.778959 5.755305 5.826040 17 O 3.462043 3.521764 4.917617 5.826151 5.755429 6 7 8 9 10 6 C 0.000000 7 C 2.529290 0.000000 8 C 3.703950 2.567395 0.000000 9 H 3.968411 4.551103 2.804293 0.000000 10 H 3.404105 5.267568 4.646682 2.508865 0.000000 11 H 2.134161 4.646681 5.267573 4.320337 2.449986 12 H 1.090629 2.804295 4.551104 5.058670 4.320338 13 H 2.933351 1.077351 3.620669 5.579098 6.048565 14 H 4.678808 3.620669 1.077351 2.794433 5.040680 15 S 3.996720 1.764644 1.764644 4.489669 5.976773 16 O 4.917538 2.672174 2.607724 5.139567 6.750781 17 O 4.779059 2.607743 2.672191 5.377432 6.866310 11 12 13 14 15 11 H 0.000000 12 H 2.508866 0.000000 13 H 5.040676 2.794435 0.000000 14 H 6.048572 5.579098 4.654103 0.000000 15 S 5.976780 4.489679 2.510729 2.510729 0.000000 16 O 6.866193 5.377371 3.181480 3.068322 1.444462 17 O 6.750922 5.139663 3.068320 3.181475 1.444461 16 17 16 O 0.000000 17 O 2.491790 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6276568 0.6888232 0.6101622 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9637826830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000038 0.000000 0.000000 Rot= 1.000000 0.000336 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.212585141649E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.48D-02 Max=1.21D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-03 Max=4.76D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.97D-04 Max=1.04D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.56D-04 Max=1.49D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.33D-05 Max=3.82D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.56D-06 Max=6.90D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.03D-07 Max=2.82D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.15D-08 Max=4.73D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.76D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.42D-08 NDo= 54 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 -0.000009822 0.000019513 -0.000068748 2 6 -0.000009849 -0.000019653 0.000068364 3 6 -0.000038262 0.000232191 0.001429313 4 6 -0.000076535 0.000206451 0.001050953 5 6 -0.000076438 -0.000206338 -0.001050364 6 6 -0.000038202 -0.000232197 -0.001429315 7 6 0.000016137 0.000201606 0.000743582 8 6 0.000016098 -0.000201797 -0.000744128 9 1 -0.000002956 0.000089001 0.000232526 10 1 0.000022626 0.000052338 0.000188129 11 1 0.000022618 -0.000052306 -0.000188041 12 1 -0.000002948 -0.000089008 -0.000232535 13 1 0.000001230 0.000022793 0.000096545 14 1 0.000001225 -0.000022810 -0.000096605 15 16 0.000148452 -0.000000038 -0.000000127 16 8 0.000013827 0.001930458 -0.000670606 17 8 0.000012801 -0.001930206 0.000671054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930458 RMS 0.000565268 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 = 0.000000021 at pt 11 Maximum DWI gradient std dev = 0.014114005 at pt 36 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 13.67656 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683472 0.733298 -0.185769 2 6 0 -0.683468 -0.733281 0.185843 3 6 0 -1.970234 -1.415944 0.257511 4 6 0 -3.118461 -0.723926 0.106740 5 6 0 -3.118466 0.723918 -0.106731 6 6 0 -1.970242 1.415952 -0.257451 7 6 0 0.548455 1.226668 -0.377956 8 6 0 0.548462 -1.226648 0.378015 9 1 0 -1.951502 -2.493039 0.427925 10 1 0 -4.091829 -1.216420 0.142533 11 1 0 -4.091839 1.216400 -0.142559 12 1 0 -1.951516 2.493049 -0.427850 13 1 0 0.816569 2.228464 -0.669896 14 1 0 0.816581 -2.228439 0.669968 15 16 0 1.759252 -0.000001 -0.000019 16 8 0 2.490019 -0.422255 -1.172263 17 8 0 2.490160 0.422229 1.172144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512927 0.000000 3 C 2.543914 1.458400 0.000000 4 C 2.852760 2.436295 1.349091 0.000000 5 C 2.436295 2.852761 2.455630 1.463497 0.000000 6 C 1.458401 2.543914 2.878337 2.455630 1.349091 7 C 1.340893 2.382625 3.705538 4.181629 3.711150 8 C 2.382625 1.340893 2.528673 3.711152 4.181633 9 H 3.520479 2.182490 1.090653 2.143529 3.463593 10 H 3.940315 3.442706 2.134056 1.091456 2.185059 11 H 3.442705 3.940317 3.404482 2.185059 1.091456 12 H 2.182490 3.520478 3.968665 3.463593 2.143529 13 H 2.172561 3.428459 4.680605 4.980385 4.250331 14 H 3.428459 2.172561 2.931997 4.250334 4.980389 15 S 2.557173 2.557172 3.997535 4.932297 4.932300 16 O 3.518454 3.465864 4.788061 5.760373 5.822729 17 O 3.465924 3.518509 4.910249 5.822833 5.760488 6 7 8 9 10 6 C 0.000000 7 C 2.528673 0.000000 8 C 3.705540 2.567148 0.000000 9 H 3.968665 4.553619 2.802866 0.000000 10 H 3.404483 5.269898 4.646274 2.508427 0.000000 11 H 2.134056 4.646273 5.269903 4.320467 2.449468 12 H 1.090653 2.802868 4.553620 5.058995 4.320468 13 H 2.931996 1.077362 3.620469 5.582115 6.051416 14 H 4.680606 3.620469 1.077362 2.791215 5.039331 15 S 3.997540 1.764535 1.764535 4.490887 5.977888 16 O 4.910174 2.668246 2.611523 5.155177 6.758706 17 O 4.788153 2.611541 2.668262 5.364793 6.860601 11 12 13 14 15 11 H 0.000000 12 H 2.508427 0.000000 13 H 5.039328 2.791216 0.000000 14 H 6.051422 5.582116 4.653946 0.000000 15 S 5.977894 4.490895 2.510666 2.510666 0.000000 16 O 6.860491 5.364735 3.174762 3.075144 1.444463 17 O 6.758836 5.155265 3.075142 3.174758 1.444462 16 17 16 O 0.000000 17 O 2.491866 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6276787 0.6884203 0.6101057 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9486178377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000033 0.000000 0.000000 Rot= 1.000000 0.000336 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.209631202133E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.48D-02 Max=1.21D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.54D-03 Max=4.76D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.94D-04 Max=1.05D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.55D-04 Max=1.50D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.33D-05 Max=3.78D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.56D-06 Max=6.74D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.02D-07 Max=2.79D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.14D-08 Max=4.75D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.78D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.43D-08 NDo= 54 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 -0.000009443 0.000021693 -0.000062183 2 6 -0.000009466 -0.000021822 0.000061823 3 6 -0.000025951 0.000218542 0.001254516 4 6 -0.000061655 0.000203194 0.000919479 5 6 -0.000061573 -0.000203083 -0.000918929 6 6 -0.000025911 -0.000218548 -0.001254521 7 6 0.000006745 0.000171996 0.000654772 8 6 0.000006710 -0.000172166 -0.000655281 9 1 -0.000000810 0.000087289 0.000202453 10 1 0.000024309 0.000052900 0.000163940 11 1 0.000024297 -0.000052869 -0.000163858 12 1 -0.000000806 -0.000087297 -0.000202462 13 1 0.000000572 0.000018947 0.000084995 14 1 0.000000567 -0.000018962 -0.000085050 15 16 0.000126563 -0.000000036 -0.000000117 16 8 0.000003403 0.001708477 -0.000560779 17 8 0.000002448 -0.001708258 0.000561202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708477 RMS 0.000497171 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 = 0.000000021 at pt 11 Maximum DWI gradient std dev = 0.015971104 at pt 36 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 13.94488 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683485 0.733126 -0.186400 2 6 0 -0.683482 -0.733109 0.186470 3 6 0 -1.970667 -1.413322 0.271913 4 6 0 -3.118974 -0.722230 0.117400 5 6 0 -3.118978 0.722224 -0.117385 6 6 0 -1.970674 1.413329 -0.271855 7 6 0 0.548787 1.228827 -0.370506 8 6 0 0.548794 -1.228809 0.370559 9 1 0 -1.952384 -2.488082 0.456652 10 1 0 -4.092563 -1.213301 0.165355 11 1 0 -4.092571 1.213283 -0.165370 12 1 0 -1.952396 2.488092 -0.456578 13 1 0 0.816854 2.231795 -0.658473 14 1 0 0.816865 -2.231773 0.658537 15 16 0 1.759558 -0.000002 -0.000020 16 8 0 2.490271 -0.407655 -1.177455 17 8 0 2.490404 0.407631 1.177339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512903 0.000000 3 C 2.544430 1.458368 0.000000 4 C 2.853412 2.436496 1.349107 0.000000 5 C 2.436495 2.853413 2.455753 1.463411 0.000000 6 C 1.458368 2.544430 2.878478 2.455753 1.349107 7 C 1.340936 2.382834 3.706926 4.182959 3.711229 8 C 2.382834 1.340936 2.528133 3.711230 4.182961 9 H 3.521334 2.182439 1.090675 2.143421 3.463599 10 H 3.941334 3.442799 2.133964 1.091478 2.184963 11 H 3.442798 3.941335 3.404812 2.184963 1.091478 12 H 2.182439 3.521334 3.968887 3.463599 2.143422 13 H 2.172528 3.428643 4.682175 4.981865 4.249983 14 H 3.428643 2.172528 2.930815 4.249985 4.981868 15 S 2.557474 2.557473 3.998250 4.933100 4.933103 16 O 3.515153 3.469714 4.797083 5.765348 5.819283 17 O 3.469769 3.515204 4.902736 5.819379 5.765452 6 7 8 9 10 6 C 0.000000 7 C 2.528133 0.000000 8 C 3.706927 2.566934 0.000000 9 H 3.968887 4.555815 2.801619 0.000000 10 H 3.404812 5.271931 4.645916 2.508044 0.000000 11 H 2.133964 4.645915 5.271935 4.320580 2.449017 12 H 1.090675 2.801620 4.555816 5.059278 4.320581 13 H 2.930814 1.077372 3.620296 5.584748 6.053903 14 H 4.682176 3.620296 1.077372 2.788403 5.038154 15 S 3.998254 1.764439 1.764440 4.491949 5.978860 16 O 4.902666 2.664320 2.615335 5.170654 6.766528 17 O 4.797167 2.615351 2.664335 5.351906 6.854705 11 12 13 14 15 11 H 0.000000 12 H 2.508045 0.000000 13 H 5.038151 2.788404 0.000000 14 H 6.053907 5.584748 4.653811 0.000000 15 S 5.978864 4.491955 2.510611 2.510612 0.000000 16 O 6.854602 5.351851 3.168022 3.081974 1.444464 17 O 6.766646 5.170733 3.081972 3.168018 1.444463 16 17 16 O 0.000000 17 O 2.491937 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6276944 0.6880679 0.6100584 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9354135785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000029 0.000000 0.000000 Rot= 1.000000 0.000336 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.207056661828E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.49D-02 Max=1.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.55D-03 Max=4.75D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.91D-04 Max=1.05D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.55D-04 Max=1.52D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.34D-05 Max=3.74D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.57D-06 Max=6.57D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.00D-07 Max=2.76D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.14D-08 Max=4.69D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.80D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.44D-08 NDo= 54 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 -0.000009184 0.000023906 -0.000055269 2 6 -0.000009206 -0.000024025 0.000054937 3 6 -0.000015254 0.000201257 0.001080466 4 6 -0.000048762 0.000196430 0.000788975 5 6 -0.000048691 -0.000196322 -0.000788470 6 6 -0.000015234 -0.000201262 -0.001080472 7 6 -0.000001571 0.000143234 0.000566423 8 6 -0.000001603 -0.000143384 -0.000566892 9 1 0.000001066 0.000084887 0.000172534 10 1 0.000025791 0.000052692 0.000139951 11 1 0.000025774 -0.000052660 -0.000139876 12 1 0.000001067 -0.000084896 -0.000172542 13 1 -0.000000017 0.000015220 0.000073563 14 1 -0.000000021 -0.000015232 -0.000073614 15 16 0.000107585 -0.000000033 -0.000000107 16 8 -0.000005430 0.001483952 -0.000456418 17 8 -0.000006310 -0.001483764 0.000456812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483952 RMS 0.000429240 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 = 0.000000021 at pt 11 Maximum DWI gradient std dev = 0.018398827 at pt 36 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 14.21320 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683496 0.732953 -0.187035 2 6 0 -0.683493 -0.732939 0.187100 3 6 0 -1.971037 -1.410542 0.286292 4 6 0 -3.119411 -0.720384 0.128032 5 6 0 -3.119415 0.720379 -0.128010 6 6 0 -1.971043 1.410549 -0.286233 7 6 0 0.549071 1.230956 -0.363047 8 6 0 0.549077 -1.230940 0.363094 9 1 0 -1.953137 -2.482773 0.485320 10 1 0 -4.093188 -1.209787 0.188108 11 1 0 -4.093195 1.209772 -0.188111 12 1 0 -1.953148 2.482783 -0.485248 13 1 0 0.817098 2.235076 -0.647043 14 1 0 0.817108 -2.235056 0.647098 15 16 0 1.759820 -0.000002 -0.000020 16 8 0 2.490486 -0.392986 -1.182463 17 8 0 2.490609 0.392964 1.182351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512883 0.000000 3 C 2.544872 1.458340 0.000000 4 C 2.853969 2.436667 1.349121 0.000000 5 C 2.436667 2.853970 2.455859 1.463337 0.000000 6 C 1.458340 2.544872 2.878600 2.455859 1.349121 7 C 1.340972 2.383014 3.708112 4.184094 3.711296 8 C 2.383014 1.340972 2.527672 3.711297 4.184096 9 H 3.522065 2.182395 1.090693 2.143330 3.463605 10 H 3.942204 3.442878 2.133886 1.091497 2.184881 11 H 3.442878 3.942205 3.405093 2.184881 1.091497 12 H 2.182396 3.522065 3.969077 3.463605 2.143330 13 H 2.172501 3.428801 4.683517 4.983130 4.249686 14 H 3.428801 2.172501 2.929805 4.249688 4.983132 15 S 2.557731 2.557731 3.998861 4.933786 4.933788 16 O 3.511805 3.473530 4.806022 5.770228 5.815706 17 O 3.473579 3.511852 4.895083 5.815794 5.770322 6 7 8 9 10 6 C 0.000000 7 C 2.527672 0.000000 8 C 3.708112 2.566751 0.000000 9 H 3.969077 4.557691 2.800553 0.000000 10 H 3.405094 5.273667 4.645610 2.507717 0.000000 11 H 2.133886 4.645609 5.273670 4.320677 2.448634 12 H 1.090693 2.800554 4.557692 5.059520 4.320677 13 H 2.929805 1.077381 3.620149 5.586997 6.056027 14 H 4.683518 3.620149 1.077380 2.786000 5.037148 15 S 3.998864 1.764358 1.764358 4.492856 5.979688 16 O 4.895019 2.660399 2.619157 5.185990 6.774245 17 O 4.806096 2.619171 2.660413 5.338782 6.848629 11 12 13 14 15 11 H 0.000000 12 H 2.507718 0.000000 13 H 5.037146 2.786000 0.000000 14 H 6.056030 5.586997 4.653696 0.000000 15 S 5.979692 4.492861 2.510565 2.510565 0.000000 16 O 6.848535 5.338730 3.161268 3.088804 1.444465 17 O 6.774351 5.186059 3.088802 3.161264 1.444464 16 17 16 O 0.000000 17 O 2.491999 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6277055 0.6877660 0.6100193 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9241330653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000025 0.000000 0.000000 Rot= 1.000000 0.000336 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204860580205E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.49D-02 Max=1.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.55D-03 Max=4.74D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.88D-04 Max=1.05D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.54D-04 Max=1.53D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.34D-05 Max=3.69D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.58D-06 Max=6.50D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.99D-07 Max=2.74D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 31 RMS=5.13D-08 Max=4.50D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.81D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.45D-08 NDo= 54 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 -0.000008996 0.000026117 -0.000048149 2 6 -0.000009017 -0.000026227 0.000047849 3 6 -0.000006088 0.000180344 0.000907175 4 6 -0.000037739 0.000186162 0.000659340 5 6 -0.000037679 -0.000186058 -0.000658881 6 6 -0.000006086 -0.000180349 -0.000907185 7 6 -0.000008782 0.000115267 0.000478238 8 6 -0.000008811 -0.000115398 -0.000478666 9 1 0.000002680 0.000081796 0.000142765 10 1 0.000027076 0.000051709 0.000116137 11 1 0.000027054 -0.000051677 -0.000116070 12 1 0.000002678 -0.000081806 -0.000142772 13 1 -0.000000531 0.000011602 0.000062193 14 1 -0.000000535 -0.000011611 -0.000062240 15 16 0.000091364 -0.000000029 -0.000000097 16 8 -0.000012895 0.001257230 -0.000357728 17 8 -0.000013693 -0.001257070 0.000358089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257230 RMS 0.000361491 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 = 0.000000022 at pt 11 Maximum DWI gradient std dev = 0.021700140 at pt 36 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 14.48152 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683505 0.732782 -0.187671 2 6 0 -0.683502 -0.732769 0.187731 3 6 0 -1.971343 -1.407605 0.300643 4 6 0 -3.119774 -0.718388 0.138637 5 6 0 -3.119777 0.718385 -0.138607 6 6 0 -1.971349 1.407613 -0.300584 7 6 0 0.549306 1.233056 -0.355576 8 6 0 0.549312 -1.233043 0.355616 9 1 0 -1.953761 -2.477113 0.513926 10 1 0 -4.093706 -1.205881 0.210791 11 1 0 -4.093712 1.205869 -0.210780 12 1 0 -1.953771 2.477123 -0.513856 13 1 0 0.817300 2.238307 -0.635599 14 1 0 0.817311 -2.238291 0.635646 15 16 0 1.760037 -0.000002 -0.000021 16 8 0 2.490665 -0.378253 -1.187284 17 8 0 2.490779 0.378233 1.187176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512867 0.000000 3 C 2.545238 1.458317 0.000000 4 C 2.854431 2.436809 1.349133 0.000000 5 C 2.436809 2.854432 2.455947 1.463277 0.000000 6 C 1.458317 2.545238 2.878702 2.455947 1.349133 7 C 1.341003 2.383163 3.709095 4.185036 3.711352 8 C 2.383163 1.341003 2.527290 3.711353 4.185038 9 H 3.522671 2.182360 1.090709 2.143254 3.463610 10 H 3.942925 3.442944 2.133821 1.091513 2.184815 11 H 3.442944 3.942926 3.405327 2.184814 1.091513 12 H 2.182360 3.522671 3.969235 3.463610 2.143255 13 H 2.172478 3.428932 4.684630 4.984179 4.249441 14 H 3.428932 2.172478 2.928969 4.249442 4.984181 15 S 2.557945 2.557945 3.999368 4.934355 4.934356 16 O 3.508415 3.477310 4.814874 5.775013 5.812005 17 O 3.477353 3.508457 4.887299 5.812083 5.775096 6 7 8 9 10 6 C 0.000000 7 C 2.527290 0.000000 8 C 3.709096 2.566600 0.000000 9 H 3.969235 4.559247 2.799669 0.000000 10 H 3.405327 5.275107 4.645356 2.507446 0.000000 11 H 2.133821 4.645355 5.275109 4.320757 2.448318 12 H 1.090709 2.799670 4.559247 5.059722 4.320758 13 H 2.928968 1.077387 3.620027 5.588862 6.057788 14 H 4.684631 3.620027 1.077387 2.784006 5.036314 15 S 3.999370 1.764291 1.764291 4.493608 5.980376 16 O 4.887241 2.656488 2.622986 5.201178 6.781853 17 O 4.814939 2.622999 2.656500 5.325429 6.842381 11 12 13 14 15 11 H 0.000000 12 H 2.507446 0.000000 13 H 5.036313 2.784007 0.000000 14 H 6.057790 5.588862 4.653600 0.000000 15 S 5.980379 4.493612 2.510526 2.510526 0.000000 16 O 6.842297 5.325382 3.154503 3.095630 1.444467 17 O 6.781946 5.201238 3.095629 3.154501 1.444466 16 17 16 O 0.000000 17 O 2.492054 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6277127 0.6875148 0.6099876 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9147554157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000020 0.000000 0.000000 Rot= 1.000000 0.000336 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203042151274E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.49D-02 Max=1.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.56D-03 Max=4.73D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.85D-04 Max=1.05D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.54D-04 Max=1.54D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.34D-05 Max=3.64D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.59D-06 Max=6.50D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.97D-07 Max=2.73D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.13D-08 Max=4.36D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.83D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.46D-08 NDo= 54 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 -0.000008852 0.000028294 -0.000040900 2 6 -0.000008870 -0.000028395 0.000040630 3 6 0.000001600 0.000155811 0.000734666 4 6 -0.000028516 0.000172391 0.000530509 5 6 -0.000028465 -0.000172293 -0.000530101 6 6 0.000001586 -0.000155816 -0.000734676 7 6 -0.000014867 0.000088070 0.000390015 8 6 -0.000014893 -0.000088181 -0.000390394 9 1 0.000004038 0.000078011 0.000113145 10 1 0.000028163 0.000049950 0.000092484 11 1 0.000028137 -0.000049917 -0.000092425 12 1 0.000004034 -0.000078023 -0.000113151 13 1 -0.000000969 0.000008087 0.000050844 14 1 -0.000000972 -0.000008094 -0.000050886 15 16 0.000077796 -0.000000025 -0.000000085 16 8 -0.000019121 0.001028554 -0.000264834 17 8 -0.000019829 -0.001028424 0.000265158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028554 RMS 0.000293949 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 = 0.000000022 at pt 11 Maximum DWI gradient std dev = 0.026441139 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 14.74984 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683512 0.732612 -0.188309 2 6 0 -0.683509 -0.732600 0.188364 3 6 0 -1.971587 -1.404512 0.314965 4 6 0 -3.120062 -0.716242 0.149212 5 6 0 -3.120065 0.716241 -0.149174 6 6 0 -1.971592 1.404520 -0.314906 7 6 0 0.549493 1.235127 -0.348094 8 6 0 0.549499 -1.235116 0.348126 9 1 0 -1.954257 -2.471103 0.542465 10 1 0 -4.094118 -1.201582 0.233400 11 1 0 -4.094123 1.201574 -0.233374 12 1 0 -1.954267 2.471112 -0.542396 13 1 0 0.817462 2.241490 -0.624140 14 1 0 0.817472 -2.241477 0.624177 15 16 0 1.760210 -0.000002 -0.000021 16 8 0 2.490808 -0.363459 -1.191917 17 8 0 2.490911 0.363441 1.191814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512855 0.000000 3 C 2.545530 1.458300 0.000000 4 C 2.854799 2.436922 1.349142 0.000000 5 C 2.436922 2.854799 2.456017 1.463230 0.000000 6 C 1.458300 2.545530 2.878784 2.456017 1.349142 7 C 1.341027 2.383281 3.709877 4.185784 3.711397 8 C 2.383282 1.341027 2.526988 3.711397 4.185785 9 H 3.523153 2.182333 1.090721 2.143194 3.463615 10 H 3.943498 3.442996 2.133769 1.091525 2.184763 11 H 3.442996 3.943498 3.405513 2.184762 1.091525 12 H 2.182333 3.523153 3.969362 3.463615 2.143195 13 H 2.172460 3.429036 4.685514 4.985012 4.249246 14 H 3.429036 2.172460 2.928305 4.249247 4.985013 15 S 2.558116 2.558115 3.999772 4.934808 4.934809 16 O 3.504984 3.481053 4.823635 5.779701 5.808181 17 O 3.481090 3.505020 4.879386 5.808249 5.779772 6 7 8 9 10 6 C 0.000000 7 C 2.526988 0.000000 8 C 3.709877 2.566480 0.000000 9 H 3.969362 4.560482 2.798968 0.000000 10 H 3.405513 5.276249 4.645154 2.507231 0.000000 11 H 2.133769 4.645154 5.276251 4.320822 2.448068 12 H 1.090721 2.798969 4.560482 5.059883 4.320823 13 H 2.928305 1.077393 3.619930 5.590342 6.059186 14 H 4.685514 3.619930 1.077393 2.782424 5.035653 15 S 3.999773 1.764238 1.764238 4.494207 5.980923 16 O 4.879336 2.652587 2.626823 5.216210 6.789347 17 O 4.823690 2.626834 2.652598 5.311856 6.835968 11 12 13 14 15 11 H 0.000000 12 H 2.507231 0.000000 13 H 5.035652 2.782425 0.000000 14 H 6.059187 5.590342 4.653524 0.000000 15 S 5.980924 4.494209 2.510495 2.510495 0.000000 16 O 6.835894 5.311814 3.147733 3.102451 1.444468 17 O 6.789426 5.216260 3.102449 3.147730 1.444468 16 17 16 O 0.000000 17 O 2.492099 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6277164 0.6873148 0.6099626 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9072708534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000016 0.000000 0.000000 Rot= 1.000000 0.000336 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.201600705818E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.49D-02 Max=1.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.56D-03 Max=4.73D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.81D-04 Max=1.05D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.54D-04 Max=1.55D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.34D-05 Max=3.60D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.59D-06 Max=6.50D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.96D-07 Max=2.74D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.13D-08 Max=4.37D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.83D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.47D-08 NDo= 54 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 -0.000008730 0.000030447 -0.000033633 2 6 -0.000008749 -0.000030537 0.000033402 3 6 0.000007839 0.000127668 0.000562940 4 6 -0.000021045 0.000155113 0.000402457 5 6 -0.000021001 -0.000155023 -0.000402106 6 6 0.000007810 -0.000127673 -0.000562950 7 6 -0.000019808 0.000061603 0.000301647 8 6 -0.000019832 -0.000061694 -0.000301975 9 1 0.000005142 0.000073533 0.000083674 10 1 0.000029052 0.000047412 0.000068988 11 1 0.000029020 -0.000047379 -0.000068939 12 1 0.000005134 -0.000073546 -0.000083679 13 1 -0.000001327 0.000004671 0.000039491 14 1 -0.000001331 -0.000004675 -0.000039527 15 16 0.000066809 -0.000000022 -0.000000074 16 8 -0.000024186 0.000798103 -0.000177758 17 8 -0.000024798 -0.000798000 0.000178040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798103 RMS 0.000226675 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.033817438 at pt 72 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 15.01817 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683518 0.732443 -0.188949 2 6 0 -0.683515 -0.732433 0.188997 3 6 0 -1.971768 -1.401263 0.329255 4 6 0 -3.120276 -0.713947 0.159757 5 6 0 -3.120278 0.713948 -0.159709 6 6 0 -1.971773 1.401271 -0.329197 7 6 0 0.549631 1.237168 -0.340601 8 6 0 0.549637 -1.237159 0.340624 9 1 0 -1.954625 -2.464743 0.570931 10 1 0 -4.094422 -1.196892 0.255931 11 1 0 -4.094427 1.196888 -0.255888 12 1 0 -1.954634 2.464753 -0.570865 13 1 0 0.817581 2.244625 -0.612664 14 1 0 0.817591 -2.244614 0.612690 15 16 0 1.760340 -0.000002 -0.000022 16 8 0 2.490917 -0.348608 -1.196361 17 8 0 2.491007 0.348591 1.196264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512846 0.000000 3 C 2.545746 1.458287 0.000000 4 C 2.855071 2.437006 1.349149 0.000000 5 C 2.437006 2.855071 2.456070 1.463196 0.000000 6 C 1.458287 2.545746 2.878846 2.456070 1.349149 7 C 1.341045 2.383369 3.710455 4.186338 3.711431 8 C 2.383369 1.341045 2.526765 3.711431 4.186339 9 H 3.523511 2.182314 1.090730 2.143150 3.463620 10 H 3.943922 3.443036 2.133731 1.091534 2.184725 11 H 3.443035 3.943922 3.405652 2.184725 1.091534 12 H 2.182314 3.523511 3.969457 3.463620 2.143151 13 H 2.172447 3.429114 4.686169 4.985629 4.249103 14 H 3.429114 2.172447 2.927814 4.249104 4.985630 15 S 2.558243 2.558243 4.000072 4.935144 4.935145 16 O 3.501512 3.484760 4.832301 5.784290 5.804238 17 O 3.484790 3.501541 4.871350 5.804294 5.784347 6 7 8 9 10 6 C 0.000000 7 C 2.526765 0.000000 8 C 3.710456 2.566391 0.000000 9 H 3.969457 4.561396 2.798451 0.000000 10 H 3.405652 5.277095 4.645006 2.507071 0.000000 11 H 2.133731 4.645006 5.277096 4.320871 2.447885 12 H 1.090730 2.798452 4.561396 5.060003 4.320872 13 H 2.927814 1.077397 3.619858 5.591437 6.060221 14 H 4.686169 3.619858 1.077397 2.781255 5.035164 15 S 4.000073 1.764199 1.764199 4.494652 5.981329 16 O 4.871309 2.648697 2.630668 5.231079 6.796722 17 O 4.832346 2.630676 2.648706 5.298069 6.829394 11 12 13 14 15 11 H 0.000000 12 H 2.507072 0.000000 13 H 5.035163 2.781255 0.000000 14 H 6.060221 5.591437 4.653467 0.000000 15 S 5.981330 4.494653 2.510473 2.510473 0.000000 16 O 6.829334 5.298034 3.140956 3.109264 1.444470 17 O 6.796785 5.231119 3.109263 3.140955 1.444470 16 17 16 O 0.000000 17 O 2.492135 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6277166 0.6871663 0.6099441 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9016778782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000012 0.000000 0.000000 Rot= 1.000000 0.000336 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200535713209E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.49D-02 Max=1.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.57D-03 Max=4.72D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.81D-04 Max=1.05D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.53D-04 Max=1.56D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.34D-05 Max=3.55D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.60D-06 Max=6.49D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=1.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.94D-07 Max=2.74D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.13D-08 Max=4.37D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.84D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.47D-08 NDo= 54 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 -0.000008629 0.000032541 -0.000026316 2 6 -0.000008649 -0.000032622 0.000026132 3 6 0.000012636 0.000095915 0.000392027 4 6 -0.000015304 0.000134334 0.000275177 5 6 -0.000015263 -0.000134253 -0.000274894 6 6 0.000012591 -0.000095920 -0.000392035 7 6 -0.000023616 0.000035887 0.000213060 8 6 -0.000023636 -0.000035957 -0.000213329 9 1 0.000005993 0.000068362 0.000054357 10 1 0.000029740 0.000044094 0.000045651 11 1 0.000029702 -0.000044060 -0.000045613 12 1 0.000005983 -0.000068377 -0.000054360 13 1 -0.000001603 0.000001356 0.000028118 14 1 -0.000001606 -0.000001357 -0.000028148 15 16 0.000058377 -0.000000019 -0.000000060 16 8 -0.000028108 0.000565960 -0.000096541 17 8 -0.000028607 -0.000565885 0.000096774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565960 RMS 0.000159850 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 = 0.000000055 at pt 13 Maximum DWI gradient std dev = 0.046843135 at pt 72 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26833 NET REACTION COORDINATE UP TO THIS POINT = 15.28650 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683522 0.732275 -0.189589 2 6 0 -0.683519 -0.732267 0.189629 3 6 0 -1.971886 -1.397859 0.343511 4 6 0 -3.120415 -0.711503 0.170270 5 6 0 -3.120417 0.711507 -0.170210 6 6 0 -1.971891 1.397866 -0.343453 7 6 0 0.549721 1.239179 -0.333097 8 6 0 0.549727 -1.239173 0.333109 9 1 0 -1.954863 -2.458036 0.599322 10 1 0 -4.094620 -1.191812 0.278378 11 1 0 -4.094625 1.191813 -0.278314 12 1 0 -1.954872 2.458045 -0.599259 13 1 0 0.817659 2.247710 -0.601173 14 1 0 0.817668 -2.247704 0.601185 15 16 0 1.760425 -0.000003 -0.000023 16 8 0 2.490990 -0.333701 -1.200615 17 8 0 2.491065 0.333687 1.200524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512841 0.000000 3 C 2.545888 1.458280 0.000000 4 C 2.855248 2.437061 1.349154 0.000000 5 C 2.437061 2.855248 2.456106 1.463176 0.000000 6 C 1.458280 2.545888 2.878888 2.456106 1.349154 7 C 1.341058 2.383427 3.710831 4.186698 3.711454 8 C 2.383427 1.341058 2.526622 3.711454 4.186698 9 H 3.523744 2.182303 1.090736 2.143122 3.463625 10 H 3.944198 3.443061 2.133706 1.091540 2.184702 11 H 3.443061 3.944198 3.405743 2.184702 1.091540 12 H 2.182303 3.523744 3.969521 3.463625 2.143122 13 H 2.172439 3.429164 4.686594 4.986030 4.249011 14 H 3.429164 2.172439 2.927498 4.249011 4.986030 15 S 2.558327 2.558327 4.000270 4.935365 4.935365 16 O 3.498000 3.488429 4.840869 5.788776 5.800180 17 O 3.488451 3.498021 4.863194 5.800220 5.788817 6 7 8 9 10 6 C 0.000000 7 C 2.526622 0.000000 8 C 3.710831 2.566332 0.000000 9 H 3.969521 4.561990 2.798118 0.000000 10 H 3.405743 5.277644 4.644911 2.506968 0.000000 11 H 2.133706 4.644911 5.277644 4.320905 2.447769 12 H 1.090736 2.798118 4.561990 5.060084 4.320905 13 H 2.927497 1.077400 3.619810 5.592148 6.060892 14 H 4.686594 3.619811 1.077400 2.780499 5.034848 15 S 4.000270 1.764174 1.764174 4.494942 5.981594 16 O 4.863163 2.644818 2.634520 5.245778 6.803972 17 O 4.840901 2.634526 2.644824 5.284075 6.822665 11 12 13 14 15 11 H 0.000000 12 H 2.506968 0.000000 13 H 5.034847 2.780499 0.000000 14 H 6.060892 5.592148 4.653430 0.000000 15 S 5.981594 4.494943 2.510458 2.510458 0.000000 16 O 6.822621 5.284048 3.134174 3.116071 1.444472 17 O 6.804018 5.245806 3.116069 3.134173 1.444472 16 17 16 O 0.000000 17 O 2.492163 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6277132 0.6870695 0.6099319 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8979775298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000336 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.199846786517E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.49D-02 Max=1.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.57D-03 Max=4.71D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.81D-04 Max=1.06D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.53D-04 Max=1.57D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.35D-05 Max=3.50D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.61D-06 Max=6.49D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.40D-06 Max=1.55D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.93D-07 Max=2.74D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.13D-08 Max=4.38D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.84D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.48D-08 NDo= 54 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 -0.000008558 0.000034583 -0.000018981 2 6 -0.000008580 -0.000034656 0.000018849 3 6 0.000016003 0.000060559 0.000221941 4 6 -0.000011290 0.000110067 0.000148682 5 6 -0.000011248 -0.000109999 -0.000148478 6 6 0.000015942 -0.000060564 -0.000221947 7 6 -0.000026278 0.000010915 0.000124250 8 6 -0.000026300 -0.000010960 -0.000124444 9 1 0.000006591 0.000062497 0.000025196 10 1 0.000030228 0.000039998 0.000022480 11 1 0.000030180 -0.000039962 -0.000022454 12 1 0.000006577 -0.000062514 -0.000025196 13 1 -0.000001796 -0.000001859 0.000016721 14 1 -0.000001800 0.000001862 -0.000016744 15 16 0.000052487 -0.000000014 -0.000000043 16 8 -0.000030898 0.000332170 -0.000021159 17 8 -0.000031260 -0.000332123 0.000021330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332170 RMS 0.000094225 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 = 0.000000035 at pt 22 Maximum DWI gradient std dev = 0.075912002 at pt 145 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26834 NET REACTION COORDINATE UP TO THIS POINT = 15.55484 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683524 0.732107 -0.190231 2 6 0 -0.683521 -0.732102 0.190260 3 6 0 -1.971940 -1.394299 0.357733 4 6 0 -3.120479 -0.708910 0.180751 5 6 0 -3.120482 0.708917 -0.180675 6 6 0 -1.971945 1.394306 -0.357675 7 6 0 0.549763 1.241160 -0.325585 8 6 0 0.549768 -1.241158 0.325582 9 1 0 -1.954973 -2.450981 0.627633 10 1 0 -4.094711 -1.186341 0.300740 11 1 0 -4.094716 1.186350 -0.300647 12 1 0 -1.954983 2.450989 -0.627574 13 1 0 0.817695 2.250746 -0.589669 14 1 0 0.817704 -2.250745 0.589661 15 16 0 1.760465 -0.000003 -0.000024 16 8 0 2.491031 -0.318738 -1.204677 17 8 0 2.491084 0.318727 1.204598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512839 0.000000 3 C 2.545955 1.458278 0.000000 4 C 2.855330 2.437087 1.349156 0.000000 5 C 2.437087 2.855329 2.456125 1.463168 0.000000 6 C 1.458278 2.545954 2.878911 2.456125 1.349156 7 C 1.341064 2.383453 3.711004 4.186863 3.711465 8 C 2.383453 1.341064 2.526558 3.711465 4.186863 9 H 3.523853 2.182299 1.090739 2.143110 3.463629 10 H 3.944325 3.443074 2.133694 1.091543 2.184694 11 H 3.443074 3.944324 3.405787 2.184694 1.091543 12 H 2.182299 3.523852 3.969554 3.463630 2.143110 13 H 2.172435 3.429187 4.686789 4.986213 4.248970 14 H 3.429187 2.172435 2.927354 4.248970 4.986213 15 S 2.558368 2.558368 4.000363 4.935468 4.935468 16 O 3.494449 3.492063 4.849337 5.793159 5.796010 17 O 3.492072 3.494459 4.854918 5.796028 5.793177 6 7 8 9 10 6 C 0.000000 7 C 2.526558 0.000000 8 C 3.711004 2.566305 0.000000 9 H 3.969554 4.562262 2.797970 0.000000 10 H 3.405788 5.277896 4.644869 2.506921 0.000000 11 H 2.133694 4.644869 5.277896 4.320923 2.447719 12 H 1.090739 2.797970 4.562262 5.060124 4.320923 13 H 2.927354 1.077401 3.619788 5.592473 6.061199 14 H 4.686789 3.619788 1.077401 2.780157 5.034705 15 S 4.000363 1.764164 1.764164 4.495079 5.981718 16 O 4.854904 2.640948 2.638381 5.260302 6.811095 17 O 4.849351 2.638384 2.640951 5.269877 6.815783 11 12 13 14 15 11 H 0.000000 12 H 2.506921 0.000000 13 H 5.034704 2.780157 0.000000 14 H 6.061199 5.592473 4.653412 0.000000 15 S 5.981718 4.495079 2.510452 2.510452 0.000000 16 O 6.815762 5.269865 3.127385 3.122871 1.444475 17 O 6.811115 5.260314 3.122871 3.127385 1.444474 16 17 16 O 0.000000 17 O 2.492181 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6277060 0.6870248 0.6099258 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8961718783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000004 0.000000 0.000000 Rot= 1.000000 0.000337 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.199533697524E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.49D-02 Max=1.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.58D-03 Max=4.71D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.81D-04 Max=1.06D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.53D-04 Max=1.58D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=3.35D-05 Max=3.45D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=7.62D-06 Max=6.49D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=1.40D-06 Max=1.57D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.91D-07 Max=2.74D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 33 RMS=5.14D-08 Max=4.39D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=6.84D-08 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.49D-08 NDo= 54 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 -0.000008510 0.000036596 -0.000011616 2 6 -0.000008540 -0.000036662 0.000011568 3 6 0.000017936 0.000021605 0.000052685 4 6 -0.000009003 0.000082314 0.000022971 5 6 -0.000008946 -0.000082265 -0.000022885 6 6 0.000017843 -0.000021612 -0.000052687 7 6 -0.000027799 -0.000013333 0.000035225 8 6 -0.000027824 0.000013322 -0.000035314 9 1 0.000006939 0.000055945 -0.000003809 10 1 0.000030523 0.000035132 -0.000000526 11 1 0.000030453 -0.000035087 0.000000530 12 1 0.000006918 -0.000055971 0.000003812 13 1 -0.000001908 -0.000004974 0.000005300 14 1 -0.000001912 0.000004983 -0.000005313 15 16 0.000049146 -0.000000007 -0.000000020 16 8 -0.000032578 0.000096730 0.000048418 17 8 -0.000032740 -0.000096718 -0.000048340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096730 RMS 0.000036551 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 = 0.000000058 at pt 31 Maximum DWI gradient std dev = 0.190572856 at pt 386 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26838 NET REACTION COORDINATE UP TO THIS POINT = 15.82321 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000466 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690397 1.209013 -0.368242 2 6 0 -0.690401 -1.208985 0.368410 3 6 0 -1.935557 -1.490694 -0.237349 4 6 0 -2.997333 -0.672014 -0.295719 5 6 0 -2.997386 0.671989 0.295624 6 6 0 -1.935614 1.490684 0.237389 7 6 0 0.438347 1.255790 -0.872321 8 6 0 0.438325 -1.255687 0.872509 9 1 0 -1.975307 -2.497077 -0.684975 10 1 0 -3.921340 -0.971139 -0.795674 11 1 0 -3.921458 0.971086 0.795467 12 1 0 -1.975431 2.497054 0.685040 13 1 0 1.078626 1.692484 -1.602470 14 1 0 1.078674 -1.692205 1.602693 15 16 0 1.751186 0.000029 -0.000044 16 8 0 2.443217 -0.735822 -1.024209 17 8 0 2.443509 0.735679 1.024066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.527720 0.000000 3 C 2.975899 1.413052 0.000000 4 C 2.977495 2.459947 1.342018 0.000000 5 C 2.459941 2.977505 2.467536 1.468343 0.000000 6 C 1.413044 2.975892 3.018939 2.467532 1.342018 7 C 1.237072 2.981376 3.685347 3.981557 3.675484 8 C 2.981312 1.237061 2.631032 3.675484 3.981563 9 H 3.935278 2.102328 1.102159 2.127654 3.471195 10 H 3.921065 3.442474 2.127205 1.092346 2.178185 11 H 3.442468 3.921073 3.327292 2.178181 1.092342 12 H 2.102324 3.935261 4.093230 3.471191 2.127652 13 H 2.210544 3.928402 4.591457 4.889979 4.610645 14 H 3.928264 2.210562 3.537223 4.610704 4.890000 15 S 2.749279 2.749331 3.983798 4.804946 4.804986 16 O 3.745959 3.461623 4.512499 5.489477 5.772699 17 O 3.461781 3.746064 5.071895 5.772884 5.489811 6 7 8 9 10 6 C 0.000000 7 C 2.631031 0.000000 8 C 3.685311 3.058095 0.000000 9 H 4.093234 4.465964 3.129285 0.000000 10 H 3.327296 4.896117 4.676589 2.475437 0.000000 11 H 2.127207 4.676588 4.896138 4.243509 2.510770 12 H 1.102161 3.129286 4.465919 5.178638 4.243518 13 H 3.537153 1.064789 3.902206 5.265047 5.722366 14 H 4.591379 3.902101 1.064783 3.899749 5.592159 15 S 3.983832 2.015279 2.015385 4.537777 5.809798 16 O 5.071797 2.830034 2.808449 4.768695 6.373005 17 O 4.512827 2.808465 2.830065 5.735631 6.836372 11 12 13 14 15 11 H 0.000000 12 H 2.475439 0.000000 13 H 5.592080 3.899654 0.000000 14 H 5.722416 5.264934 4.661458 0.000000 15 S 5.809878 4.537857 2.425800 2.425840 0.000000 16 O 6.836216 5.735632 2.844849 3.110830 1.438505 17 O 6.373420 4.769110 3.110800 2.844680 1.438504 16 17 16 O 0.000000 17 O 2.522052 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1006856 0.7041218 0.6114881 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 314.7139594155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.009015 0.000002 -0.000001 Rot= 0.999997 -0.002607 0.000000 0.000000 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168204240316 A.U. after 23 cycles NFock= 22 Conv=0.78D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.50D-02 Max=1.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.06D-03 Max=7.59D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.82D-03 Max=3.03D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=4.99D-04 Max=7.35D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.36D-04 Max=1.29D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.86D-05 Max=3.62D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=8.98D-06 Max=1.23D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.62D-06 Max=3.93D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=7.02D-07 Max=6.98D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 49 RMS=1.64D-07 Max=1.37D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 20 RMS=3.75D-08 Max=3.13D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=8.35D-09 Max=7.14D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001233235 0.004240474 -0.000921245 2 6 -0.001234825 -0.004239316 0.000917893 3 6 -0.000112272 -0.000306431 -0.001038145 4 6 0.000083817 0.000213164 0.000084407 5 6 0.000084122 -0.000213791 -0.000084586 6 6 -0.000113405 0.000306698 0.001039906 7 6 -0.002487144 0.004028273 -0.003997048 8 6 -0.002485592 -0.004028605 0.003999154 9 1 -0.000110169 0.000018982 -0.000175477 10 1 -0.000025103 -0.000005688 0.000068102 11 1 -0.000025418 0.000005935 -0.000067854 12 1 -0.000110317 -0.000018982 0.000175440 13 1 0.000063297 -0.000589103 0.000043160 14 1 0.000062801 0.000589395 -0.000043218 15 16 0.007018171 -0.000001366 -0.000000133 16 8 0.000312645 -0.000534601 -0.000832230 17 8 0.000312628 0.000534962 0.000831874 ------------------------------------------------------------------- Cartesian Forces: Max 0.007018171 RMS 0.001837426 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 = 0.000004856 at pt 1 Maximum DWI gradient std dev = 0.043450741 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 0.26831 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692367 1.223101 -0.372226 2 6 0 -0.692370 -1.223069 0.372388 3 6 0 -1.936310 -1.491609 -0.241040 4 6 0 -2.996992 -0.671420 -0.295506 5 6 0 -2.997044 0.671393 0.295411 6 6 0 -1.936369 1.491599 0.241083 7 6 0 0.427194 1.268958 -0.884328 8 6 0 0.427173 -1.268854 0.884519 9 1 0 -1.979205 -2.496768 -0.691656 10 1 0 -3.922532 -0.971225 -0.792960 11 1 0 -3.922650 0.971172 0.792755 12 1 0 -1.979331 2.496746 0.691723 13 1 0 1.088879 1.674325 -1.609840 14 1 0 1.088916 -1.674042 1.610067 15 16 0 1.760201 0.000027 -0.000044 16 8 0 2.444037 -0.737285 -1.026443 17 8 0 2.444328 0.737143 1.026300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.556990 0.000000 3 C 2.989023 1.412726 0.000000 4 C 2.984357 2.462048 1.341910 0.000000 5 C 2.462043 2.984365 2.468099 1.467082 0.000000 6 C 1.412720 2.989013 3.021915 2.468096 1.341910 7 C 1.231978 3.007151 3.690624 3.979551 3.670733 8 C 3.007095 1.231970 2.627271 3.670734 3.979556 9 H 3.949103 2.100105 1.102379 2.127139 3.470957 10 H 3.927601 3.443169 2.126145 1.092689 2.176987 11 H 3.443164 3.927609 3.328599 2.176985 1.092687 12 H 2.100103 3.949084 4.096202 3.470954 2.127138 13 H 2.215430 3.936619 4.587867 4.891251 4.618509 14 H 3.936482 2.215447 3.551320 4.618561 4.891263 15 S 2.765777 2.765823 3.993402 4.813421 4.813462 16 O 3.756081 3.468395 4.513680 5.490300 5.773823 17 O 3.468557 3.756182 5.075774 5.774009 5.490634 6 7 8 9 10 6 C 0.000000 7 C 2.627270 0.000000 8 C 3.690588 3.093430 0.000000 9 H 4.096207 4.473094 3.127739 0.000000 10 H 3.328602 4.893556 4.671451 2.472664 0.000000 11 H 2.126147 4.671448 4.893577 4.243473 2.507469 12 H 1.102380 3.127740 4.473049 5.181594 4.243481 13 H 3.551258 1.062317 3.914330 5.258728 5.725423 14 H 4.587782 3.914222 1.062310 3.922776 5.602063 15 S 3.993440 2.041826 2.041930 4.549227 5.819408 16 O 5.075677 2.848309 2.828796 4.772099 6.375143 17 O 4.514009 2.828808 2.848340 5.742577 6.838504 11 12 13 14 15 11 H 0.000000 12 H 2.472665 0.000000 13 H 5.601992 3.922688 0.000000 14 H 5.725465 5.258608 4.645359 0.000000 15 S 5.819489 4.549313 2.417724 2.417765 0.000000 16 O 6.838349 5.742580 2.827130 3.108867 1.436925 17 O 6.375557 4.772515 3.108823 2.826966 1.436924 16 17 16 O 0.000000 17 O 2.527388 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0796801 0.7022568 0.6094948 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 314.3282190173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000115 0.000000 0.000000 Rot= 1.000000 0.000101 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166904283332 A.U. after 18 cycles NFock= 17 Conv=0.73D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.16D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.14D-03 Max=8.18D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.80D-03 Max=3.05D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=4.79D-04 Max=7.15D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=1.27D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.92D-05 Max=3.43D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=8.98D-06 Max=1.09D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.02D-06 Max=4.47D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=7.99D-07 Max=6.81D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 49 RMS=1.65D-07 Max=1.32D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 24 RMS=3.66D-08 Max=3.03D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=7.92D-09 Max=6.44D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001700117 0.007187246 -0.001727637 2 6 -0.001699073 -0.007185900 0.001726233 3 6 -0.000330417 -0.000575479 -0.001867144 4 6 0.000174300 0.000320345 0.000094940 5 6 0.000174401 -0.000320826 -0.000094542 6 6 -0.000330950 0.000575408 0.001867598 7 6 -0.004979511 0.006943694 -0.006741235 8 6 -0.004979756 -0.006942291 0.006742288 9 1 -0.000182003 0.000024828 -0.000308119 10 1 -0.000043242 0.000001928 0.000108289 11 1 -0.000043208 -0.000001977 -0.000108228 12 1 -0.000182058 -0.000024846 0.000308124 13 1 0.000227077 -0.000849733 -0.000146665 14 1 0.000226783 0.000849748 0.000146726 15 16 0.012597389 -0.000002692 -0.000000132 16 8 0.000535118 -0.001003059 -0.001537733 17 8 0.000535267 0.001003606 0.001537238 ------------------------------------------------------------------- Cartesian Forces: Max 0.012597389 RMS 0.003217490 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 = 0.000005494 at pt 14 Maximum DWI gradient std dev = 0.026039298 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26824 NET REACTION COORDINATE UP TO THIS POINT = 0.53655 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694641 1.236816 -0.375972 2 6 0 -0.694642 -1.236781 0.376132 3 6 0 -1.937155 -1.492806 -0.244742 4 6 0 -2.996607 -0.670826 -0.295381 5 6 0 -2.996660 0.670798 0.295287 6 6 0 -1.937215 1.492796 0.244786 7 6 0 0.416287 1.282237 -0.896794 8 6 0 0.416266 -1.282129 0.896987 9 1 0 -1.983322 -2.496435 -0.698887 10 1 0 -3.923560 -0.971021 -0.790689 11 1 0 -3.923677 0.970967 0.790485 12 1 0 -1.983450 2.496412 0.698953 13 1 0 1.097160 1.657487 -1.617362 14 1 0 1.097190 -1.657202 1.617590 15 16 0 1.769478 0.000025 -0.000044 16 8 0 2.444801 -0.738789 -1.028737 17 8 0 2.445093 0.738648 1.028593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.585410 0.000000 3 C 3.001982 1.412399 0.000000 4 C 2.990760 2.463794 1.341885 0.000000 5 C 2.463789 2.990766 2.468879 1.465894 0.000000 6 C 1.412394 3.001971 3.025468 2.468877 1.341885 7 C 1.227795 3.033143 3.696583 3.977940 3.666486 8 C 3.033088 1.227788 2.624218 3.666488 3.977943 9 H 3.962592 2.098354 1.102565 2.126596 3.470822 10 H 3.933503 3.443546 2.125117 1.093017 2.175789 11 H 3.443541 3.933511 3.329886 2.175787 1.093016 12 H 2.098351 3.962572 4.099581 3.470820 2.126595 13 H 2.220037 3.944789 4.584267 4.891586 4.625056 14 H 3.944653 2.220053 3.564064 4.625102 4.891592 15 S 2.782599 2.782640 4.003442 4.822120 4.822160 16 O 3.766326 3.475307 4.514945 5.491025 5.774900 17 O 3.475472 3.766426 5.079849 5.775087 5.491358 6 7 8 9 10 6 C 0.000000 7 C 2.624216 0.000000 8 C 3.696545 3.129477 0.000000 9 H 4.099586 4.480586 3.127199 0.000000 10 H 3.329890 4.891084 4.666811 2.469785 0.000000 11 H 2.125118 4.666807 4.891103 4.243357 2.504282 12 H 1.102566 3.127198 4.480539 5.184832 4.243365 13 H 3.564007 1.060009 3.927711 5.252432 5.727134 14 H 4.584178 3.927602 1.060002 3.944608 5.610577 15 S 4.003483 2.068660 2.068760 4.561163 5.829128 16 O 5.079753 2.866500 2.849314 4.775605 6.377038 17 O 4.515275 2.849326 2.866531 5.749853 6.840504 11 12 13 14 15 11 H 0.000000 12 H 2.469786 0.000000 13 H 5.610512 3.944524 0.000000 14 H 5.727170 5.252309 4.631639 0.000000 15 S 5.829210 4.561252 2.411412 2.411455 0.000000 16 O 6.840347 5.749856 2.811540 3.108470 1.435310 17 O 6.377452 4.776022 3.108419 2.811380 1.435310 16 17 16 O 0.000000 17 O 2.532869 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0585255 0.7003357 0.6074555 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.9319101015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000071 0.000000 0.000000 Rot= 1.000000 0.000086 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165012279859 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.14D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.30D-03 Max=8.66D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.76D-03 Max=3.01D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=4.52D-04 Max=6.75D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.23D-04 Max=1.21D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.93D-05 Max=3.22D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=9.47D-06 Max=9.43D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=3.07D-06 Max=4.34D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=7.79D-07 Max=6.74D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 49 RMS=1.57D-07 Max=1.16D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 26 RMS=3.45D-08 Max=2.82D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=5.85D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002099780 0.009037801 -0.002205356 2 6 -0.002098838 -0.009036300 0.002203897 3 6 -0.000541278 -0.000929220 -0.002450248 4 6 0.000276219 0.000395018 0.000046670 5 6 0.000276319 -0.000395647 -0.000046159 6 6 -0.000542034 0.000929133 0.002450704 7 6 -0.006653273 0.008994595 -0.008846975 8 6 -0.006653283 -0.008992355 0.008848068 9 1 -0.000241400 0.000029215 -0.000424979 10 1 -0.000047705 0.000022462 0.000112575 11 1 -0.000047671 -0.000022521 -0.000112497 12 1 -0.000241487 -0.000029228 0.000424968 13 1 0.000251107 -0.000959919 -0.000289445 14 1 0.000250728 0.000959916 0.000289501 15 16 0.016800968 -0.000003641 -0.000000097 16 8 0.000655571 -0.001353498 -0.002064970 17 8 0.000655838 0.001354190 0.002064344 ------------------------------------------------------------------- Cartesian Forces: Max 0.016800968 RMS 0.004204315 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 = 0.000004595 at pt 19 Maximum DWI gradient std dev = 0.014163898 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 0.80482 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697172 1.250157 -0.379513 2 6 0 -0.697172 -1.250120 0.379670 3 6 0 -1.938102 -1.494313 -0.248458 4 6 0 -2.996147 -0.670238 -0.295380 5 6 0 -2.996200 0.670210 0.295287 6 6 0 -1.938163 1.494303 0.248503 7 6 0 0.405565 1.295566 -0.909697 8 6 0 0.405544 -1.295456 0.909891 9 1 0 -1.987616 -2.496097 -0.706664 10 1 0 -3.924379 -0.970435 -0.788979 11 1 0 -3.924496 0.970380 0.788777 12 1 0 -1.987745 2.496074 0.706729 13 1 0 1.103270 1.642364 -1.625211 14 1 0 1.103292 -1.642078 1.625439 15 16 0 1.779007 0.000023 -0.000044 16 8 0 2.445523 -0.740337 -1.031094 17 8 0 2.445815 0.740197 1.030949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.612995 0.000000 3 C 3.014830 1.412120 0.000000 4 C 2.996712 2.465207 1.341925 0.000000 5 C 2.465202 2.996718 2.469896 1.464817 0.000000 6 C 1.412115 3.014817 3.029653 2.469895 1.341924 7 C 1.224412 3.059251 3.703166 3.976609 3.662657 8 C 3.059197 1.224407 2.621830 3.662660 3.976611 9 H 3.975763 2.097099 1.102712 2.126041 3.470827 10 H 3.938725 3.443666 2.124126 1.093331 2.174595 11 H 3.443661 3.938732 3.331115 2.174593 1.093329 12 H 2.097096 3.975741 4.103418 3.470826 2.126040 13 H 2.224226 3.953176 4.580844 4.890992 4.630232 14 H 3.953040 2.224240 3.575388 4.630273 4.890993 15 S 2.799695 2.799732 4.013931 4.831001 4.831042 16 O 3.776659 3.482336 4.516322 5.491627 5.775922 17 O 3.482503 3.776757 5.084156 5.776109 5.491960 6 7 8 9 10 6 C 0.000000 7 C 2.621828 0.000000 8 C 3.703127 3.166117 0.000000 9 H 4.103423 4.488346 3.127619 0.000000 10 H 3.331119 4.888532 4.662621 2.466875 0.000000 11 H 2.124127 4.662616 4.888551 4.243148 2.501214 12 H 1.102713 3.127616 4.488296 5.188395 4.243156 13 H 3.575337 1.057838 3.942632 5.246347 5.727412 14 H 4.580752 3.942524 1.057832 3.965068 5.617651 15 S 4.013975 2.095768 2.095865 4.573551 5.838905 16 O 5.084062 2.884627 2.870034 4.779191 6.378653 17 O 4.516653 2.870045 2.884657 5.757448 6.842351 11 12 13 14 15 11 H 0.000000 12 H 2.466876 0.000000 13 H 5.617591 3.964989 0.000000 14 H 5.727442 5.246222 4.621070 0.000000 15 S 5.838988 4.573644 2.407295 2.407339 0.000000 16 O 6.842195 5.757452 2.798550 3.109966 1.433681 17 O 6.379067 4.779611 3.109907 2.798396 1.433680 16 17 16 O 0.000000 17 O 2.538504 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0372187 0.6983643 0.6053763 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.5248168276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000025 0.000000 0.000000 Rot= 1.000000 0.000069 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.162725106037 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.14D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.44D-03 Max=9.06D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.69D-03 Max=2.92D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=4.20D-04 Max=6.22D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.13D-04 Max=1.14D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=3.02D-05 Max=3.13D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=9.55D-06 Max=8.10D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.90D-06 Max=3.88D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=7.15D-07 Max=5.84D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 49 RMS=1.45D-07 Max=1.21D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 26 RMS=3.24D-08 Max=2.54D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=6.54D-09 Max=5.58D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002389485 0.010093408 -0.002478167 2 6 -0.002388489 -0.010091815 0.002476783 3 6 -0.000720558 -0.001289314 -0.002827081 4 6 0.000388442 0.000441981 -0.000056581 5 6 0.000388516 -0.000442698 0.000057186 6 6 -0.000721438 0.001289200 0.002827503 7 6 -0.007711359 0.010271233 -0.010303641 8 6 -0.007711294 -0.010268308 0.010304565 9 1 -0.000283265 0.000031993 -0.000517428 10 1 -0.000041483 0.000052377 0.000089596 11 1 -0.000041450 -0.000052452 -0.000089505 12 1 -0.000283379 -0.000032009 0.000517412 13 1 0.000194832 -0.000957712 -0.000405952 14 1 0.000194411 0.000957692 0.000406030 15 16 0.019690147 -0.000004366 0.000000007 16 8 0.000717754 -0.001593943 -0.002427977 17 8 0.000718099 0.001594733 0.002427248 ------------------------------------------------------------------- Cartesian Forces: Max 0.019690147 RMS 0.004849183 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 = 0.000003679 at pt 67 Maximum DWI gradient std dev = 0.009199003 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 1.07310 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699910 1.263198 -0.382914 2 6 0 -0.699909 -1.263159 0.383069 3 6 0 -1.939140 -1.496119 -0.252182 4 6 0 -2.995585 -0.669653 -0.295535 5 6 0 -2.995637 0.669623 0.295443 6 6 0 -1.939202 1.496109 0.252228 7 6 0 0.394976 1.308871 -0.922950 8 6 0 0.394955 -1.308756 0.923146 9 1 0 -1.992024 -2.495761 -0.714929 10 1 0 -3.924952 -0.969409 -0.787923 11 1 0 -3.925069 0.969353 0.787723 12 1 0 -1.992155 2.495738 0.714994 13 1 0 1.107260 1.629045 -1.633501 14 1 0 1.107275 -1.628759 1.633730 15 16 0 1.788735 0.000021 -0.000044 16 8 0 2.446218 -0.741919 -1.033502 17 8 0 2.446510 0.741780 1.033356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639926 0.000000 3 C 3.027642 1.411917 0.000000 4 C 3.002278 2.466350 1.342014 0.000000 5 C 2.466346 3.002281 2.471137 1.463870 0.000000 6 C 1.411913 3.027628 3.034446 2.471136 1.342014 7 C 1.221679 3.085417 3.710256 3.975438 3.659149 8 C 3.085364 1.221675 2.620020 3.659153 3.975438 9 H 3.988679 2.096299 1.102821 2.125487 3.470986 10 H 3.943281 3.443605 2.123179 1.093629 2.173415 11 H 3.443601 3.943287 3.332247 2.173414 1.093628 12 H 2.096295 3.988656 4.107696 3.470985 2.125487 13 H 2.227931 3.961977 4.577690 4.889529 4.634121 14 H 3.961841 2.227943 3.585374 4.634157 4.889526 15 S 2.817013 2.817046 4.024806 4.839989 4.840031 16 O 3.787068 3.489481 4.517814 5.492088 5.776879 17 O 3.489650 3.787164 5.088687 5.777066 5.492421 6 7 8 9 10 6 C 0.000000 7 C 2.620017 0.000000 8 C 3.710214 3.203130 0.000000 9 H 4.107701 4.496250 3.128888 0.000000 10 H 3.332251 4.885751 4.658810 2.463999 0.000000 11 H 2.123180 4.658805 4.885768 4.242834 2.498291 12 H 1.102821 3.128883 4.496198 5.192277 4.242842 13 H 3.585328 1.055814 3.959103 5.240549 5.726266 14 H 4.577595 3.958996 1.055808 3.984162 5.623385 15 S 4.024853 2.123066 2.123158 4.586298 5.848656 16 O 5.088594 2.902681 2.890926 4.782828 6.379959 17 O 4.518147 2.890938 2.902710 5.765306 6.844031 11 12 13 14 15 11 H 0.000000 12 H 2.464000 0.000000 13 H 5.623331 3.984088 0.000000 14 H 5.726290 5.240421 4.613901 0.000000 15 S 5.848739 4.586395 2.405475 2.405521 0.000000 16 O 6.843874 5.765312 2.788240 3.113419 1.432059 17 O 6.380372 4.783249 3.113352 2.788091 1.432059 16 17 16 O 0.000000 17 O 2.544262 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0158099 0.6963564 0.6032679 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.1084695918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000019 0.000000 0.000000 Rot= 1.000000 0.000052 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.160199125818 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.13D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.55D-03 Max=9.39D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.63D-03 Max=2.80D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=3.86D-04 Max=5.63D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.03D-04 Max=1.05D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=3.04D-05 Max=3.18D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=9.27D-06 Max=6.98D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.64D-06 Max=3.31D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=6.37D-07 Max=5.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 45 RMS=1.33D-07 Max=1.13D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 24 RMS=3.07D-08 Max=2.27D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=6.44D-09 Max=5.64D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002590128 0.010594662 -0.002620746 2 6 -0.002589126 -0.010593027 0.002619466 3 6 -0.000856957 -0.001615070 -0.003040065 4 6 0.000513316 0.000471746 -0.000202363 5 6 0.000513355 -0.000472515 0.000203044 6 6 -0.000857918 0.001614934 0.003040439 7 6 -0.008310941 0.010929501 -0.011206406 8 6 -0.008310813 -0.010926071 0.011207117 9 1 -0.000307816 0.000033154 -0.000583811 10 1 -0.000027146 0.000088060 0.000047924 11 1 -0.000027119 -0.000088147 -0.000047822 12 1 -0.000307950 -0.000033176 0.000583796 13 1 0.000096473 -0.000883875 -0.000498710 14 1 0.000096034 0.000883846 0.000498812 15 16 0.021467426 -0.000004858 0.000000111 16 8 0.000749459 -0.001739434 -0.002651989 17 8 0.000749850 0.001740270 0.002651203 ------------------------------------------------------------------- Cartesian Forces: Max 0.021467426 RMS 0.005222596 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 = 0.000002847 at pt 45 Maximum DWI gradient std dev = 0.006464740 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 1.34139 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702825 1.276005 -0.386233 2 6 0 -0.702823 -1.275964 0.386387 3 6 0 -1.940256 -1.498206 -0.255909 4 6 0 -2.994892 -0.669061 -0.295876 5 6 0 -2.994944 0.669030 0.295785 6 6 0 -1.940319 1.498196 0.255955 7 6 0 0.384470 1.322085 -0.936476 8 6 0 0.384450 -1.321967 0.936672 9 1 0 -1.996486 -2.495436 -0.723608 10 1 0 -3.925241 -0.967897 -0.787600 11 1 0 -3.925358 0.967840 0.787401 12 1 0 -1.996620 2.495413 0.723673 13 1 0 1.109257 1.617533 -1.642286 14 1 0 1.109265 -1.617247 1.642516 15 16 0 1.798616 0.000018 -0.000044 16 8 0 2.446902 -0.743523 -1.035948 17 8 0 2.447195 0.743384 1.035802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.666363 0.000000 3 C 3.040472 1.411799 0.000000 4 C 3.007494 2.467266 1.342139 0.000000 5 C 2.467262 3.007496 2.472579 1.463062 0.000000 6 C 1.411796 3.040456 3.039807 2.472578 1.342139 7 C 1.219467 3.111597 3.717737 3.974307 3.655871 8 C 3.111543 1.219463 2.618696 3.655874 3.974306 9 H 4.001394 2.095893 1.102892 2.124951 3.471300 10 H 3.947171 3.443419 2.122284 1.093912 2.172258 11 H 3.443414 3.947177 3.333243 2.172257 1.093912 12 H 2.095889 4.001370 4.112390 3.471300 2.124951 13 H 2.231132 3.971331 4.574866 4.887266 4.636835 14 H 3.971196 2.231142 3.594130 4.636867 4.887257 15 S 2.834518 2.834547 4.036002 4.849011 4.849053 16 O 3.797552 3.496755 4.519421 5.492393 5.777760 17 O 3.496926 3.797647 5.093424 5.777948 5.492726 6 7 8 9 10 6 C 0.000000 7 C 2.618693 0.000000 8 C 3.717693 3.240323 0.000000 9 H 4.112395 4.504191 3.130881 0.000000 10 H 3.333247 4.882601 4.655310 2.461212 0.000000 11 H 2.122284 4.655304 4.882616 4.242402 2.495537 12 H 1.102893 3.130875 4.504136 5.196460 4.242410 13 H 3.594089 1.053932 3.977063 5.235086 5.723732 14 H 4.574768 3.976959 1.053928 4.001931 5.627910 15 S 4.036051 2.150482 2.150570 4.599309 5.858298 16 O 5.093332 2.920661 2.911965 4.786487 6.380927 17 O 4.519755 2.911977 2.920688 5.773369 6.845526 11 12 13 14 15 11 H 0.000000 12 H 2.461213 0.000000 13 H 5.627861 4.001863 0.000000 14 H 5.723751 5.234955 4.610176 0.000000 15 S 5.858381 4.599411 2.405936 2.405983 0.000000 16 O 6.845368 5.773375 2.780562 3.118788 1.430463 17 O 6.381341 4.786911 3.118713 2.780420 1.430463 16 17 16 O 0.000000 17 O 2.550107 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9943586 0.6943245 0.6011408 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 312.6847181061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000057 0.000000 0.000000 Rot= 1.000000 0.000037 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.157552270471 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.12D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.64D-03 Max=9.65D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.56D-03 Max=2.67D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=3.53D-04 Max=5.03D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=9.22D-05 Max=9.68D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=3.01D-05 Max=3.15D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=8.70D-06 Max=5.87D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.37D-06 Max=2.73D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=5.62D-07 Max=4.86D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 45 RMS=1.21D-07 Max=9.76D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 20 RMS=2.93D-08 Max=2.04D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=6.35D-09 Max=5.27D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002719660 0.010717712 -0.002686717 2 6 -0.002718674 -0.010716069 0.002685555 3 6 -0.000948099 -0.001885180 -0.003127350 4 6 0.000649644 0.000494266 -0.000377541 5 6 0.000649643 -0.000495064 0.000378283 6 6 -0.000949104 0.001885029 0.003127661 7 6 -0.008585721 0.011119108 -0.011656351 8 6 -0.008585558 -0.011115345 0.011656846 9 1 -0.000317329 0.000032776 -0.000625539 10 1 -0.000006877 0.000126404 -0.000005162 11 1 -0.000006856 -0.000126502 0.000005275 12 1 -0.000317477 -0.000032803 0.000625526 13 1 -0.000015192 -0.000771393 -0.000569620 14 1 -0.000015627 0.000771364 0.000569744 15 16 0.022352111 -0.000005139 0.000000196 16 8 0.000767183 -0.001805587 -0.002761940 17 8 0.000767593 0.001806422 0.002761134 ------------------------------------------------------------------- Cartesian Forces: Max 0.022352111 RMS 0.005388446 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 = 0.000002142 at pt 45 Maximum DWI gradient std dev = 0.004878983 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 1.60968 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705902 1.288635 -0.389525 2 6 0 -0.705899 -1.288592 0.389677 3 6 0 -1.941433 -1.500552 -0.259629 4 6 0 -2.994042 -0.668449 -0.296432 5 6 0 -2.994094 0.668417 0.296341 6 6 0 -1.941497 1.500541 0.259675 7 6 0 0.374004 1.335159 -0.950200 8 6 0 0.373984 -1.335036 0.950397 9 1 0 -2.000949 -2.495132 -0.732626 10 1 0 -3.925206 -0.965858 -0.788078 11 1 0 -3.925323 0.965799 0.787881 12 1 0 -2.001084 2.495108 0.732691 13 1 0 1.109431 1.607762 -1.651580 14 1 0 1.109433 -1.607476 1.651811 15 16 0 1.808607 0.000016 -0.000044 16 8 0 2.447591 -0.745135 -1.038419 17 8 0 2.447884 0.744997 1.038273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692444 0.000000 3 C 3.053355 1.411761 0.000000 4 C 3.012380 2.467980 1.342288 0.000000 5 C 2.467976 3.012381 2.474192 1.462392 0.000000 6 C 1.411758 3.053338 3.045692 2.474192 1.342288 7 C 1.217669 3.137759 3.725506 3.973109 3.652738 8 C 3.137705 1.217666 2.617769 3.652742 3.973105 9 H 4.013945 2.095819 1.102931 2.124446 3.471765 10 H 3.950380 3.443139 2.121441 1.094182 2.171126 11 H 3.443135 3.950385 3.334065 2.171125 1.094182 12 H 2.095815 4.013920 4.117470 3.471765 2.124446 13 H 2.233844 3.981334 4.572408 4.884266 4.638501 14 H 3.981200 2.233853 3.601780 4.638527 4.884253 15 S 2.852190 2.852216 4.047455 4.857997 4.858039 16 O 3.808123 3.504183 4.521139 5.492521 5.778551 17 O 3.504356 3.808215 5.098347 5.778739 5.492855 6 7 8 9 10 6 C 0.000000 7 C 2.617765 0.000000 8 C 3.725459 3.277531 0.000000 9 H 4.117475 4.512080 3.133479 0.000000 10 H 3.334069 4.878952 4.652056 2.458561 0.000000 11 H 2.121441 4.652049 4.878964 4.241839 2.492980 12 H 1.102931 3.133471 4.512022 5.200927 4.241847 13 H 3.601744 1.052188 3.996401 5.229979 5.719854 14 H 4.572307 3.996300 1.052184 4.018451 5.631370 15 S 4.047507 2.177955 2.178037 4.612500 5.867753 16 O 5.098255 2.938566 2.933124 4.790146 6.381530 17 O 4.521474 2.933136 2.938592 5.781576 6.846814 11 12 13 14 15 11 H 0.000000 12 H 2.458561 0.000000 13 H 5.631326 4.018387 0.000000 14 H 5.719868 5.229846 4.609787 0.000000 15 S 5.867837 4.612606 2.408581 2.408630 0.000000 16 O 6.846656 5.781584 2.775384 3.125961 1.428906 17 O 6.381944 4.790572 3.125879 2.775249 1.428906 16 17 16 O 0.000000 17 O 2.556002 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9729269 0.6922805 0.5990047 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 312.2555446969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000090 0.000000 0.000000 Rot= 1.000000 0.000022 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154871356785 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.10D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.72D-03 Max=9.87D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.50D-03 Max=2.52D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=3.29D-04 Max=4.46D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=8.57D-05 Max=8.86D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.94D-05 Max=3.08D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=7.90D-06 Max=5.82D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.12D-06 Max=2.20D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=4.98D-07 Max=4.37D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 41 RMS=1.11D-07 Max=7.89D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 17 RMS=2.78D-08 Max=2.11D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=6.00D-09 Max=4.15D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002796167 0.010585453 -0.002710334 2 6 -0.002795211 -0.010583822 0.002709301 3 6 -0.000997585 -0.002092107 -0.003120791 4 6 0.000794042 0.000516803 -0.000570421 5 6 0.000794001 -0.000517605 0.000571213 6 6 -0.000998612 0.002091940 0.003121030 7 6 -0.008631739 0.010966768 -0.011748988 8 6 -0.008631576 -0.010962837 0.011749291 9 1 -0.000314839 0.000031202 -0.000645590 10 1 0.000017136 0.000165054 -0.000064214 11 1 0.000017156 -0.000165161 0.000064334 12 1 -0.000314996 -0.000031231 0.000645581 13 1 -0.000122189 -0.000643961 -0.000620075 14 1 -0.000122604 0.000643943 0.000620212 15 16 0.022541895 -0.000005212 0.000000233 16 8 0.000780440 -0.001807131 -0.002780487 17 8 0.000780847 0.001807905 0.002779705 ------------------------------------------------------------------- Cartesian Forces: Max 0.022541895 RMS 0.005399135 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 = 0.000001589 at pt 45 Maximum DWI gradient std dev = 0.003798064 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 1.87798 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709140 1.301135 -0.392838 2 6 0 -0.709136 -1.301090 0.392989 3 6 0 -1.942655 -1.503136 -0.263337 4 6 0 -2.993008 -0.667801 -0.297231 5 6 0 -2.993060 0.667768 0.297141 6 6 0 -1.942720 1.503125 0.263383 7 6 0 0.363541 1.348052 -0.964058 8 6 0 0.363521 -1.347924 0.964256 9 1 0 -2.005365 -2.494856 -0.741909 10 1 0 -3.924807 -0.963253 -0.789424 11 1 0 -3.924924 0.963193 0.789228 12 1 0 -2.005503 2.494832 0.741974 13 1 0 1.107973 1.599624 -1.661365 14 1 0 1.107969 -1.599338 1.661599 15 16 0 1.818670 0.000014 -0.000044 16 8 0 2.448298 -0.746742 -1.040901 17 8 0 2.448592 0.746605 1.040753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718290 0.000000 3 C 3.066311 1.411791 0.000000 4 C 3.016936 2.468507 1.342451 0.000000 5 C 2.468504 3.016935 2.475946 1.461856 0.000000 6 C 1.411788 3.066292 3.052054 2.475946 1.342451 7 C 1.216198 3.163885 3.733473 3.971743 3.649682 8 C 3.163830 1.216196 2.617159 3.649685 3.971737 9 H 4.026363 2.096016 1.102939 2.123984 3.472371 10 H 3.952879 3.442786 2.120653 1.094439 2.170024 11 H 3.442782 3.952882 3.334675 2.170023 1.094439 12 H 2.096012 4.026336 4.122905 3.472371 2.123984 13 H 2.236103 3.992042 4.570332 4.880586 4.639242 14 H 3.991908 2.236111 3.608453 4.639265 4.880569 15 S 2.870022 2.870043 4.059106 4.866881 4.866925 16 O 3.818796 3.511799 4.522964 5.492457 5.779236 17 O 3.511973 3.818887 5.103433 5.779424 5.492790 6 7 8 9 10 6 C 0.000000 7 C 2.617155 0.000000 8 C 3.733424 3.314616 0.000000 9 H 4.122910 4.519846 3.136571 0.000000 10 H 3.334680 4.874685 4.648992 2.456079 0.000000 11 H 2.120653 4.648984 4.874695 4.241130 2.490649 12 H 1.102939 3.136562 4.519785 5.205660 4.241139 13 H 3.608420 1.050573 4.016981 5.225231 5.714674 14 H 4.570228 4.016884 1.050570 4.033813 5.633910 15 S 4.059161 2.205432 2.205508 4.625796 5.876949 16 O 5.103342 2.956397 2.954381 4.793790 6.381739 17 O 4.523301 2.954394 2.956420 5.789878 6.847874 11 12 13 14 15 11 H 0.000000 12 H 2.456079 0.000000 13 H 5.633871 4.033754 0.000000 14 H 5.714683 5.225097 4.612532 0.000000 15 S 5.877034 4.625906 2.413262 2.413313 0.000000 16 O 6.847715 5.789887 2.772523 3.134789 1.427396 17 O 6.382153 4.794218 3.134700 2.772394 1.427396 16 17 16 O 0.000000 17 O 2.561907 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9515743 0.6902344 0.5968681 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.8228724993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000116 0.000000 0.000000 Rot= 1.000000 0.000009 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152219326731 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.12D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-03 Max=1.01D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.44D-03 Max=2.38D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=3.13D-04 Max=3.93D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=8.27D-05 Max=8.06D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.86D-05 Max=2.99D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.83D-06 Max=5.49D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.89D-06 Max=1.72D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=4.48D-07 Max=3.77D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 41 RMS=1.03D-07 Max=6.12D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 12 RMS=2.59D-08 Max=2.18D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=4.06D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002835052 0.010281994 -0.002712343 2 6 -0.002834141 -0.010280375 0.002711417 3 6 -0.001012055 -0.002236379 -0.003045722 4 6 0.000941363 0.000543468 -0.000771165 5 6 0.000941289 -0.000544276 0.000771992 6 6 -0.001013070 0.002236201 0.003045887 7 6 -0.008515208 0.010573750 -0.011567903 8 6 -0.008515057 -0.010569778 0.011568061 9 1 -0.000303458 0.000028730 -0.000647853 10 1 0.000043494 0.000202456 -0.000125139 11 1 0.000043508 -0.000202565 0.000125268 12 1 -0.000303621 -0.000028753 0.000647847 13 1 -0.000214877 -0.000517068 -0.000651654 14 1 -0.000215260 0.000517065 0.000651794 15 16 0.022202939 -0.000005158 0.000000290 16 8 0.000794418 -0.001757092 -0.002727130 17 8 0.000794786 0.001757782 0.002726352 ------------------------------------------------------------------- Cartesian Forces: Max 0.022202939 RMS 0.005295985 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 = 0.000001164 at pt 45 Maximum DWI gradient std dev = 0.003015250 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 2.14628 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712547 1.313544 -0.396219 2 6 0 -0.712542 -1.313497 0.396369 3 6 0 -1.943908 -1.505937 -0.267024 4 6 0 -2.991762 -0.667098 -0.298300 5 6 0 -2.991815 0.667065 0.298211 6 6 0 -1.943975 1.505925 0.267071 7 6 0 0.353053 1.360732 -0.977995 8 6 0 0.353034 -1.360599 0.978193 9 1 0 -2.009700 -2.494616 -0.751396 10 1 0 -3.924002 -0.960041 -0.791701 11 1 0 -3.924118 0.959979 0.791508 12 1 0 -2.009840 2.494591 0.751461 13 1 0 1.105070 1.592987 -1.671610 14 1 0 1.105060 -1.592700 1.671845 15 16 0 1.828769 0.000011 -0.000044 16 8 0 2.449041 -0.748329 -1.043377 17 8 0 2.449335 0.748193 1.043229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744001 0.000000 3 C 3.079352 1.411873 0.000000 4 C 3.021151 2.468854 1.342619 0.000000 5 C 2.468852 3.021149 2.477808 1.461444 0.000000 6 C 1.411870 3.079332 3.058851 2.477808 1.342619 7 C 1.214988 3.189964 3.741564 3.970122 3.646645 8 C 3.189908 1.214986 2.616798 3.646648 3.970114 9 H 4.038667 2.096431 1.102919 2.123573 3.473104 10 H 3.954622 3.442371 2.119920 1.094683 2.168953 11 H 3.442367 3.954624 3.335036 2.168952 1.094683 12 H 2.096428 4.038639 4.128665 3.473104 2.123573 13 H 2.237955 4.003486 4.568638 4.876269 4.639180 14 H 4.003353 2.237961 3.614270 4.639198 4.876247 15 S 2.888012 2.888029 4.070903 4.875604 4.875648 16 O 3.829592 3.519644 4.524897 5.492183 5.779802 17 O 3.519820 3.829681 5.108664 5.779990 5.492517 6 7 8 9 10 6 C 0.000000 7 C 2.616794 0.000000 8 C 3.741511 3.351464 0.000000 9 H 4.128671 4.527433 3.140061 0.000000 10 H 3.335041 4.869691 4.646075 2.453792 0.000000 11 H 2.119920 4.646067 4.869699 4.240257 2.488580 12 H 1.102920 3.140051 4.527369 5.210639 4.240265 13 H 3.614241 1.049082 4.038648 5.220831 5.708218 14 H 4.568532 4.038555 1.049079 4.048120 5.635670 15 S 4.070961 2.232865 2.232936 4.639131 5.885813 16 O 5.108574 2.974151 2.975713 4.797410 6.381523 17 O 4.525235 2.975726 2.974173 5.798230 6.848683 11 12 13 14 15 11 H 0.000000 12 H 2.453793 0.000000 13 H 5.635635 4.048064 0.000000 14 H 5.708222 5.220694 4.618147 0.000000 15 S 5.885899 4.639246 2.419802 2.419854 0.000000 16 O 6.848524 5.798240 2.771767 3.145103 1.425936 17 O 6.381937 4.797840 3.145008 2.771644 1.425936 16 17 16 O 0.000000 17 O 2.567781 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9303560 0.6881950 0.5947385 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.3885178363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000137 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149641083933 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.15D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.84D-03 Max=1.02D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.39D-03 Max=2.23D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.96D-04 Max=3.76D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.95D-05 Max=7.31D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.76D-05 Max=2.89D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.38D-06 Max=5.04D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.64D-06 Max=1.27D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=4.06D-07 Max=3.37D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 35 RMS=9.57D-08 Max=5.23D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=2.39D-08 Max=2.07D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.87D-09 Max=3.68D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002847904 0.009864756 -0.002704478 2 6 -0.002847053 -0.009863168 0.002703643 3 6 -0.000999325 -0.002323030 -0.002922145 4 6 0.001086044 0.000575912 -0.000971877 5 6 0.001085951 -0.000576717 0.000972731 6 6 -0.001000320 0.002322878 0.002922240 7 6 -0.008281739 0.010018806 -0.011183662 8 6 -0.008281612 -0.010014898 0.011183713 9 1 -0.000285877 0.000025768 -0.000636251 10 1 0.000070992 0.000237511 -0.000184964 11 1 0.000070996 -0.000237622 0.000185101 12 1 -0.000286038 -0.000025804 0.000636240 13 1 -0.000289160 -0.000399830 -0.000666391 14 1 -0.000289500 0.000399846 0.000666535 15 16 0.021470243 -0.000005049 0.000000286 16 8 0.000811978 -0.001667198 -0.002618867 17 8 0.000812326 0.001667838 0.002618145 ------------------------------------------------------------------- Cartesian Forces: Max 0.021470243 RMS 0.005111161 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 = 0.000000842 at pt 45 Maximum DWI gradient std dev = 0.002442539 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 2.41458 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716139 1.325893 -0.399713 2 6 0 -0.716133 -1.325844 0.399862 3 6 0 -1.945183 -1.508936 -0.270686 4 6 0 -2.990282 -0.666321 -0.299670 5 6 0 -2.990335 0.666286 0.299582 6 6 0 -1.945251 1.508924 0.270732 7 6 0 0.342522 1.373172 -0.991962 8 6 0 0.342503 -1.373035 0.992160 9 1 0 -2.013922 -2.494414 -0.761035 10 1 0 -3.922748 -0.956181 -0.794976 11 1 0 -3.922864 0.956117 0.794785 12 1 0 -2.014065 2.494389 0.761100 13 1 0 1.100902 1.587705 -1.682267 14 1 0 1.100887 -1.587417 1.682504 15 16 0 1.838873 0.000009 -0.000044 16 8 0 2.449834 -0.749882 -1.045834 17 8 0 2.450129 0.749746 1.045685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769662 0.000000 3 C 3.092483 1.411992 0.000000 4 C 3.025005 2.469022 1.342786 0.000000 5 C 2.469020 3.025001 2.479746 1.461145 0.000000 6 C 1.411989 3.092461 3.066042 2.479746 1.342785 7 C 1.213984 3.215994 3.749717 3.968172 3.643585 8 C 3.215936 1.213983 2.616630 3.643587 3.968161 9 H 4.050869 2.097021 1.102876 2.123220 3.473948 10 H 3.955557 3.441899 2.119241 1.094915 2.167914 11 H 3.441896 3.955558 3.335107 2.167913 1.094915 12 H 2.097017 4.050839 4.134723 3.473949 2.123219 13 H 2.239449 4.015675 4.567316 4.871345 4.638422 14 H 4.015543 2.239454 3.619344 4.638437 4.871319 15 S 2.906164 2.906177 4.082798 4.884108 4.884153 16 O 3.840534 3.527764 4.526941 5.491686 5.780235 17 O 3.527941 3.840622 5.114024 5.780424 5.492020 6 7 8 9 10 6 C 0.000000 7 C 2.616626 0.000000 8 C 3.749662 3.387978 0.000000 9 H 4.134728 4.534797 3.143871 0.000000 10 H 3.335112 4.863868 4.643274 2.451720 0.000000 11 H 2.119241 4.643266 4.863873 4.239198 2.486810 12 H 1.102876 3.143860 4.534728 5.215846 4.239207 13 H 3.619318 1.047705 4.061245 5.216751 5.700500 14 H 4.567208 4.061155 1.047703 4.061473 5.636779 15 S 4.082859 2.260209 2.260274 4.652449 5.894276 16 O 5.113935 2.991827 2.997096 4.801002 6.380854 17 O 4.527280 2.997111 2.991847 5.806596 6.849217 11 12 13 14 15 11 H 0.000000 12 H 2.451720 0.000000 13 H 5.636748 4.061421 0.000000 14 H 5.700499 5.216613 4.626347 0.000000 15 S 5.894362 4.652569 2.428014 2.428068 0.000000 16 O 6.849059 5.806608 2.772901 3.156731 1.424531 17 O 6.381268 4.801436 3.156630 2.772783 1.424531 16 17 16 O 0.000000 17 O 2.573585 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9093220 0.6861693 0.5926226 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.9541319075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000152 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147167883990 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.18D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.90D-03 Max=1.03D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.34D-03 Max=2.10D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.81D-04 Max=3.59D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.61D-05 Max=6.71D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.66D-05 Max=2.79D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.71D-06 Max=4.88D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.15D-06 Max=9.50D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.29D-07 Max=2.23D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 31 RMS=8.70D-08 Max=4.78D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=1.83D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.34D-09 Max=3.03D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002842522 0.009373310 -0.002692662 2 6 -0.002841720 -0.009371752 0.002691909 3 6 -0.000966764 -0.002358969 -0.002765732 4 6 0.001222589 0.000613937 -0.001165723 5 6 0.001222480 -0.000614724 0.001166595 6 6 -0.000967731 0.002358828 0.002765760 7 6 -0.007963835 0.009362365 -0.010654543 8 6 -0.007963754 -0.009358613 0.010654531 9 1 -0.000264251 0.000022737 -0.000614390 10 1 0.000098591 0.000269618 -0.000241596 11 1 0.000098593 -0.000269729 0.000241738 12 1 -0.000264410 -0.000022772 0.000614378 13 1 -0.000344338 -0.000296911 -0.000666647 14 1 -0.000344639 0.000296949 0.000666784 15 16 0.020452502 -0.000004832 0.000000280 16 8 0.000834455 -0.001547732 -0.002470216 17 8 0.000834756 0.001548291 0.002469536 ------------------------------------------------------------------- Cartesian Forces: Max 0.020452502 RMS 0.004869663 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 = 0.000000595 at pt 45 Maximum DWI gradient std dev = 0.002025800 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 2.68288 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719934 1.338205 -0.403364 2 6 0 -0.719927 -1.338154 0.403512 3 6 0 -1.946470 -1.512115 -0.274316 4 6 0 -2.988546 -0.665448 -0.301368 5 6 0 -2.988598 0.665412 0.301281 6 6 0 -1.946540 1.512104 0.274362 7 6 0 0.331936 1.385355 -1.005917 8 6 0 0.331917 -1.385212 1.006114 9 1 0 -2.018007 -2.494251 -0.770786 10 1 0 -3.921001 -0.951626 -0.799314 11 1 0 -3.921117 0.951561 0.799125 12 1 0 -2.018152 2.494225 0.770851 13 1 0 1.095636 1.583632 -1.693288 14 1 0 1.095616 -1.583344 1.693527 15 16 0 1.848948 0.000007 -0.000044 16 8 0 2.450696 -0.751386 -1.048257 17 8 0 2.450991 0.751251 1.048107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.795343 0.000000 3 C 3.105700 1.412134 0.000000 4 C 3.028469 2.469012 1.342944 0.000000 5 C 2.469011 3.028465 2.481727 1.460949 0.000000 6 C 1.412132 3.105677 3.073589 2.481728 1.342944 7 C 1.213145 3.241975 3.757886 3.965826 3.640471 8 C 3.241916 1.213144 2.616611 3.640472 3.965813 9 H 4.062968 2.097749 1.102811 2.122927 3.474888 10 H 3.955621 3.441376 2.118618 1.095136 2.166910 11 H 3.441373 3.955620 3.334848 2.166909 1.095136 12 H 2.097745 4.062937 4.141048 3.474888 2.122927 13 H 2.240632 4.028607 4.566350 4.865835 4.637069 14 H 4.028476 2.240636 3.623778 4.637080 4.865805 15 S 2.924482 2.924491 4.094745 4.892338 4.892383 16 O 3.851645 3.536210 4.529102 5.490955 5.780527 17 O 3.536389 3.851731 5.119501 5.780716 5.491288 6 7 8 9 10 6 C 0.000000 7 C 2.616606 0.000000 8 C 3.757827 3.424078 0.000000 9 H 4.141054 4.541900 3.147934 0.000000 10 H 3.334853 4.857122 4.640569 2.449876 0.000000 11 H 2.118617 4.640561 4.857124 4.237933 2.485384 12 H 1.102811 3.147921 4.541828 5.221259 4.237941 13 H 3.623755 1.046438 4.084615 5.212957 5.691518 14 H 4.566239 4.084529 1.046436 4.073971 5.637355 15 S 4.094809 2.287421 2.287481 4.665695 5.902266 16 O 5.119413 3.009419 3.018510 4.804568 6.379702 17 O 4.529443 3.018525 3.009437 5.814946 6.849455 11 12 13 14 15 11 H 0.000000 12 H 2.449875 0.000000 13 H 5.637327 4.073922 0.000000 14 H 5.691513 5.212816 4.636837 0.000000 15 S 5.902354 4.665819 2.437709 2.437763 0.000000 16 O 6.849296 5.814959 2.775710 3.169507 1.423181 17 O 6.380116 4.805004 3.169399 2.775597 1.423181 16 17 16 O 0.000000 17 O 2.579275 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8885173 0.6841631 0.5905258 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.5212069082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000163 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144820534171 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.21D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.94D-03 Max=1.04D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.31D-03 Max=1.97D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.67D-04 Max=3.43D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.27D-05 Max=6.23D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.55D-05 Max=2.69D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.50D-06 Max=4.71D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=9.66D-07 Max=9.01D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=2.42D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 31 RMS=7.83D-08 Max=5.10D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=2.03D-08 Max=1.58D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=3.92D-09 Max=2.50D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002823875 0.008835384 -0.002678871 2 6 -0.002823122 -0.008833864 0.002678189 3 6 -0.000920765 -0.002351426 -0.002588603 4 6 0.001346118 0.000656000 -0.001347025 5 6 0.001345995 -0.000656760 0.001347904 6 6 -0.000921696 0.002351298 0.002588573 7 6 -0.007585447 0.008650419 -0.010028370 8 6 -0.007585420 -0.008646884 0.010028328 9 1 -0.000240213 0.000020009 -0.000585421 10 1 0.000125516 0.000298377 -0.000293462 11 1 0.000125517 -0.000298487 0.000293605 12 1 -0.000240370 -0.000020041 0.000585408 13 1 -0.000381736 -0.000209982 -0.000654868 14 1 -0.000382001 0.000210038 0.000654994 15 16 0.019236732 -0.000004538 0.000000251 16 8 0.000862259 -0.001407749 -0.002293704 17 8 0.000862506 0.001408206 0.002293074 ------------------------------------------------------------------- Cartesian Forces: Max 0.019236732 RMS 0.004590963 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 = 0.000000407 at pt 34 Maximum DWI gradient std dev = 0.001735235 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 2.95118 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723952 1.350495 -0.407212 2 6 0 -0.723945 -1.350442 0.407359 3 6 0 -1.947765 -1.515458 -0.277910 4 6 0 -2.986533 -0.664458 -0.303421 5 6 0 -2.986585 0.664421 0.303335 6 6 0 -1.947836 1.515447 0.277956 7 6 0 0.321290 1.397263 -1.019820 8 6 0 0.321271 -1.397115 1.020018 9 1 0 -2.021931 -2.494123 -0.780620 10 1 0 -3.918716 -0.946332 -0.804778 11 1 0 -3.918833 0.946265 0.804591 12 1 0 -2.022079 2.494096 0.780685 13 1 0 1.089421 1.580629 -1.704618 14 1 0 1.089396 -1.580339 1.704859 15 16 0 1.858962 0.000004 -0.000043 16 8 0 2.451645 -0.752826 -1.050631 17 8 0 2.451940 0.752691 1.050481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821097 0.000000 3 C 3.118994 1.412289 0.000000 4 C 3.031514 2.468823 1.343090 0.000000 5 C 2.468822 3.031508 2.483721 1.460847 0.000000 6 C 1.412287 3.118970 3.081456 2.483722 1.343089 7 C 1.212439 3.267910 3.766031 3.963031 3.637284 8 C 3.267850 1.212438 2.616705 3.637285 3.963014 9 H 4.074956 2.098588 1.102725 2.122698 3.475906 10 H 3.954742 3.440806 2.118052 1.095344 2.165943 11 H 3.440804 3.954740 3.334216 2.165942 1.095344 12 H 2.098584 4.074923 4.147611 3.475906 2.122698 13 H 2.241550 4.042266 4.565715 4.859750 4.635207 14 H 4.042136 2.241554 3.627661 4.635215 4.859717 15 S 2.942968 2.942973 4.106703 4.900242 4.900288 16 O 3.862948 3.545032 4.531392 5.489983 5.780672 17 O 3.545212 3.863032 5.125087 5.780860 5.490316 6 7 8 9 10 6 C 0.000000 7 C 2.616700 0.000000 8 C 3.765969 3.459695 0.000000 9 H 4.147616 4.548712 3.152193 0.000000 10 H 3.334222 4.849364 4.637950 2.448272 0.000000 11 H 2.118052 4.637943 4.849363 4.236437 2.484349 12 H 1.102725 3.152180 4.548637 5.226854 4.236446 13 H 3.627641 1.045274 4.108608 5.209403 5.681257 14 H 4.565602 4.108525 1.045272 4.085702 5.637503 15 S 4.106770 2.314457 2.314511 4.678814 5.909714 16 O 5.125001 3.026920 3.039932 4.808108 6.378040 17 O 4.531734 3.039949 3.026936 5.823251 6.849374 11 12 13 14 15 11 H 0.000000 12 H 2.448271 0.000000 13 H 5.637478 4.085656 0.000000 14 H 5.681247 5.209261 4.649328 0.000000 15 S 5.909802 4.678943 2.448702 2.448757 0.000000 16 O 6.849215 5.823266 2.779993 3.183272 1.421886 17 O 6.378454 4.808547 3.183160 2.779885 1.421886 16 17 16 O 0.000000 17 O 2.584812 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8679835 0.6821813 0.5884532 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.0910841365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000168 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142611822235 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.25D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.98D-03 Max=1.05D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.27D-03 Max=1.85D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.55D-04 Max=3.27D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.94D-05 Max=5.98D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.45D-05 Max=2.60D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.81D-06 Max=4.54D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.33D-06 Max=8.53D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.51D-07 Max=3.38D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=8.29D-08 Max=4.95D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=1.93D-08 Max=1.38D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=3.56D-09 Max=2.38D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002794594 0.008270852 -0.002662672 2 6 -0.002793887 -0.008269379 0.002662049 3 6 -0.000866475 -0.002307271 -0.002400160 4 6 0.001452626 0.000699985 -0.001510834 5 6 0.001452496 -0.000700723 0.001511711 6 6 -0.000867362 0.002307172 0.002400076 7 6 -0.007165440 0.007917676 -0.009343832 8 6 -0.007165468 -0.007914394 0.009343787 9 1 -0.000214956 0.000017892 -0.000551958 10 1 0.000151180 0.000323512 -0.000339359 11 1 0.000151176 -0.000323617 0.000339505 12 1 -0.000215107 -0.000017923 0.000551939 13 1 -0.000403521 -0.000138848 -0.000633548 14 1 -0.000403747 0.000138920 0.000633664 15 16 0.017892728 -0.000004231 0.000000231 16 8 0.000895081 -0.001255005 -0.002099921 17 8 0.000895270 0.001255382 0.002099325 ------------------------------------------------------------------- Cartesian Forces: Max 0.017892728 RMS 0.004290264 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 = 0.000000263 at pt 34 Maximum DWI gradient std dev = 0.001545615 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 3.21948 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728216 1.362770 -0.411296 2 6 0 -0.728208 -1.362715 0.411442 3 6 0 -1.949062 -1.518946 -0.281462 4 6 0 -2.984227 -0.663332 -0.305854 5 6 0 -2.984280 0.663294 0.305770 6 6 0 -1.949134 1.518934 0.281509 7 6 0 0.310587 1.408885 -1.033640 8 6 0 0.310568 -1.408733 1.033838 9 1 0 -2.025670 -2.494020 -0.790516 10 1 0 -3.915850 -0.940249 -0.811427 11 1 0 -3.915966 0.940180 0.811243 12 1 0 -2.025821 2.493993 0.790580 13 1 0 1.082392 1.578561 -1.716204 14 1 0 1.082363 -1.578271 1.716447 15 16 0 1.868882 0.000002 -0.000043 16 8 0 2.452701 -0.754186 -1.052943 17 8 0 2.452996 0.754051 1.052792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.846958 0.000000 3 C 3.132349 1.412448 0.000000 4 C 3.034105 2.468456 1.343219 0.000000 5 C 2.468456 3.034097 2.485697 1.460829 0.000000 6 C 1.412446 3.132323 3.089604 2.485699 1.343219 7 C 1.211838 3.293801 3.774120 3.959742 3.634017 8 C 3.293739 1.211837 2.616886 3.634016 3.959723 9 H 4.086812 2.099515 1.102622 2.122534 3.476983 10 H 3.952848 3.440196 2.117548 1.095540 2.165018 11 H 3.440194 3.952844 3.333170 2.165016 1.095540 12 H 2.099511 4.086777 4.154377 3.476983 2.122533 13 H 2.242243 4.056631 4.565386 4.853098 4.632917 14 H 4.056502 2.242246 3.631074 4.632922 4.853061 15 S 2.961619 2.961620 4.118628 4.907770 4.907817 16 O 3.874462 3.554281 4.533824 5.488769 5.780668 17 O 3.554463 3.874544 5.130776 5.780856 5.489103 6 7 8 9 10 6 C 0.000000 7 C 2.616881 0.000000 8 C 3.774055 3.494774 0.000000 9 H 4.154383 4.555204 3.156601 0.000000 10 H 3.333176 4.840514 4.635417 2.446921 0.000000 11 H 2.117547 4.635411 4.840510 4.234688 2.483762 12 H 1.102622 3.156587 4.555125 5.232604 4.234697 13 H 3.631055 1.044206 4.133083 5.206042 5.669695 14 H 4.565271 4.133004 1.044205 4.096746 5.637318 15 S 4.118699 2.341273 2.341322 4.691752 5.916548 16 O 5.130691 3.044324 3.061343 4.811622 6.375844 17 O 4.534167 3.061360 3.044338 5.831484 6.848953 11 12 13 14 15 11 H 0.000000 12 H 2.446919 0.000000 13 H 5.637296 4.096702 0.000000 14 H 5.669681 5.205897 4.663548 0.000000 15 S 5.916637 4.691886 2.460818 2.460873 0.000000 16 O 6.848795 5.831501 2.785566 3.197884 1.420648 17 O 6.376258 4.812063 3.197767 2.785462 1.420648 16 17 16 O 0.000000 17 O 2.590154 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8477589 0.6802277 0.5864094 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.6649713159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000169 0.000000 0.000000 Rot= 1.000000 -0.000047 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140548340735 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.51D-02 Max=1.28D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.02D-03 Max=1.06D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.25D-03 Max=1.75D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.45D-04 Max=3.12D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.62D-05 Max=5.91D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=2.50D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.74D-06 Max=4.37D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.39D-06 Max=8.07D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.52D-07 Max=3.61D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=8.06D-08 Max=4.94D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=1.82D-08 Max=1.19D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=3.26D-09 Max=2.32D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002755825 0.007694362 -0.002642178 2 6 -0.002755157 -0.007692938 0.002641604 3 6 -0.000807717 -0.002232730 -0.002207697 4 6 0.001539153 0.000743521 -0.001652881 5 6 0.001539020 -0.000744220 0.001653751 6 6 -0.000808571 0.002232651 0.002207566 7 6 -0.006719172 0.007190019 -0.008631985 8 6 -0.006719253 -0.007187021 0.008631954 9 1 -0.000189338 0.000016619 -0.000516054 10 1 0.000175131 0.000344795 -0.000378322 11 1 0.000175129 -0.000344898 0.000378466 12 1 -0.000189483 -0.000016644 0.000516034 13 1 -0.000412250 -0.000082218 -0.000605060 14 1 -0.000412449 0.000082302 0.000605163 15 16 0.016476720 -0.000003887 0.000000184 16 8 0.000931965 -0.001096009 -0.001897564 17 8 0.000932099 0.001096295 0.001897021 ------------------------------------------------------------------- Cartesian Forces: Max 0.016476720 RMS 0.003979431 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 = 0.000000152 at pt 34 Maximum DWI gradient std dev = 0.001442328 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 3.48778 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732745 1.375031 -0.415648 2 6 0 -0.732736 -1.374973 0.415794 3 6 0 -1.950358 -1.522559 -0.284969 4 6 0 -2.981617 -0.662049 -0.308690 5 6 0 -2.981670 0.662010 0.308607 6 6 0 -1.950432 1.522547 0.285015 7 6 0 0.299832 1.420214 -1.047350 8 6 0 0.299814 -1.420056 1.047547 9 1 0 -2.029200 -2.493929 -0.800461 10 1 0 -3.912359 -0.933333 -0.819310 11 1 0 -3.912475 0.933262 0.819129 12 1 0 -2.029354 2.493902 0.800525 13 1 0 1.074669 1.577310 -1.727995 14 1 0 1.074636 -1.577018 1.728239 15 16 0 1.878673 0.000000 -0.000043 16 8 0 2.453886 -0.755452 -1.055179 17 8 0 2.454181 0.755318 1.055028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872946 0.000000 3 C 3.145740 1.412606 0.000000 4 C 3.036208 2.467915 1.343329 0.000000 5 C 2.467915 3.036197 2.487625 1.460886 0.000000 6 C 1.412604 3.145713 3.097991 2.487627 1.343329 7 C 1.211324 3.319647 3.782128 3.955925 3.630668 8 C 3.319583 1.211323 2.617132 3.630667 3.955903 9 H 4.098503 2.100514 1.102501 2.122433 3.478101 10 H 3.949864 3.439554 2.117109 1.095723 2.164139 11 H 3.439552 3.949858 3.331665 2.164138 1.095723 12 H 2.100510 4.098467 4.161309 3.478101 2.122432 13 H 2.242748 4.071673 4.565337 4.845886 4.630271 14 H 4.071544 2.242750 3.634084 4.630274 4.845846 15 S 2.980427 2.980424 4.130478 4.914874 4.914922 16 O 3.886204 3.564004 4.536414 5.487319 5.780518 17 O 3.564188 3.886283 5.136563 5.780706 5.487653 6 7 8 9 10 6 C 0.000000 7 C 2.617128 0.000000 8 C 3.782060 3.529267 0.000000 9 H 4.161315 4.561344 3.161115 0.000000 10 H 3.331672 4.830501 4.632975 2.445833 0.000000 11 H 2.117108 4.632969 4.830493 4.232663 2.483679 12 H 1.102501 3.161100 4.561262 5.238474 4.232672 13 H 3.634067 1.043230 4.157913 5.202818 5.656809 14 H 4.565220 4.157837 1.043229 4.107171 5.636883 15 S 4.130551 2.367825 2.367869 4.704447 5.922698 16 O 5.136479 3.061622 3.082724 4.815106 6.373096 17 O 4.536759 3.082741 3.061635 5.839619 6.848176 11 12 13 14 15 11 H 0.000000 12 H 2.445831 0.000000 13 H 5.636865 4.107129 0.000000 14 H 5.656790 5.202672 4.679245 0.000000 15 S 5.922788 4.704586 2.473893 2.473948 0.000000 16 O 6.848018 5.839639 2.792258 3.213209 1.419468 17 O 6.373510 4.815551 3.213089 2.792158 1.419468 16 17 16 O 0.000000 17 O 2.595264 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8278798 0.6783055 0.5843984 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.2439667584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000166 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.138631925863 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.30D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.05D-03 Max=1.06D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.24D-03 Max=1.67D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.41D-04 Max=2.98D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.32D-05 Max=5.80D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.24D-05 Max=2.41D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.08D-06 Max=4.21D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.37D-06 Max=7.78D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.47D-07 Max=3.63D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 36 RMS=7.79D-08 Max=4.88D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=1.72D-08 Max=1.16D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=3.01D-09 Max=2.24D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002707678 0.007116994 -0.002614786 2 6 -0.002707047 -0.007115634 0.002614253 3 6 -0.000747117 -0.002133343 -0.002016815 4 6 0.001603833 0.000784181 -0.001769580 5 6 0.001603697 -0.000784840 0.001770432 6 6 -0.000747931 0.002133296 0.002016649 7 6 -0.006259634 0.006486375 -0.007917405 8 6 -0.006259761 -0.006483662 0.007917399 9 1 -0.000163982 0.000016317 -0.000479273 10 1 0.000197043 0.000362022 -0.000409575 11 1 0.000197040 -0.000362120 0.000409719 12 1 -0.000164122 -0.000016339 0.000479250 13 1 -0.000410567 -0.000038255 -0.000571496 14 1 -0.000410737 0.000038345 0.000571587 15 16 0.015033624 -0.000003540 0.000000143 16 8 0.000971631 -0.000936270 -0.001693979 17 8 0.000971708 0.000936471 0.001693478 ------------------------------------------------------------------- Cartesian Forces: Max 0.015033624 RMS 0.003667640 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 = 0.000000068 at pt 34 Maximum DWI gradient std dev = 0.001417397 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 3.75608 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737556 1.387267 -0.420298 2 6 0 -0.737546 -1.387207 0.420443 3 6 0 -1.951651 -1.526273 -0.288427 4 6 0 -2.978694 -0.660593 -0.311942 5 6 0 -2.978747 0.660553 0.311861 6 6 0 -1.951726 1.526261 0.288473 7 6 0 0.289037 1.431243 -1.060924 8 6 0 0.289018 -1.431081 1.061122 9 1 0 -2.032494 -2.493831 -0.810448 10 1 0 -3.908203 -0.925546 -0.828460 11 1 0 -3.908320 0.925473 0.828282 12 1 0 -2.032650 2.493803 0.810511 13 1 0 1.066360 1.576769 -1.739940 14 1 0 1.066323 -1.576474 1.740185 15 16 0 1.888297 -0.000003 -0.000043 16 8 0 2.455223 -0.756609 -1.057327 17 8 0 2.455518 0.756474 1.057175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.899061 0.000000 3 C 3.159135 1.412759 0.000000 4 C 3.037790 2.467205 1.343418 0.000000 5 C 2.467206 3.037778 2.489474 1.461012 0.000000 6 C 1.412758 3.159106 3.106571 2.489476 1.343417 7 C 1.210879 3.345441 3.790031 3.951558 3.627246 8 C 3.345377 1.210879 2.617430 3.627244 3.951533 9 H 4.109988 2.101570 1.102365 2.122395 3.479240 10 H 3.945720 3.438889 2.116744 1.095892 2.163315 11 H 3.438888 3.945711 3.329663 2.163313 1.095892 12 H 2.101566 4.109950 4.168362 3.479240 2.122394 13 H 2.243095 4.087356 4.565540 4.838122 4.627335 14 H 4.087228 2.243097 3.636751 4.627335 4.838078 15 S 2.999373 2.999365 4.142206 4.921510 4.921558 16 O 3.898186 3.574246 4.539178 5.485642 5.780230 17 O 3.574430 3.898263 5.142443 5.780417 5.485976 6 7 8 9 10 6 C 0.000000 7 C 2.617426 0.000000 8 C 3.789960 3.563141 0.000000 9 H 4.168368 4.567104 3.165696 0.000000 10 H 3.329670 4.819265 4.630632 2.445021 0.000000 11 H 2.116743 4.630627 4.819254 4.230343 2.484163 12 H 1.102365 3.165681 4.567019 5.244425 4.230351 13 H 3.636736 1.042339 4.182986 5.199676 5.642575 14 H 4.565420 4.182912 1.042339 4.117031 5.636272 15 S 4.142282 2.394068 2.394107 4.716835 5.928095 16 O 5.142361 3.078810 3.104060 4.818557 6.369782 17 O 4.539524 3.104078 3.078821 5.847628 6.847026 11 12 13 14 15 11 H 0.000000 12 H 2.445018 0.000000 13 H 5.636256 4.116991 0.000000 14 H 5.642552 5.199528 4.696191 0.000000 15 S 5.928186 4.716979 2.487776 2.487830 0.000000 16 O 6.846868 5.847649 2.799920 3.229133 1.418347 17 O 6.370196 4.819005 3.229008 2.799824 1.418347 16 17 16 O 0.000000 17 O 2.600104 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8083802 0.6764173 0.5824243 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.8290641910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000159 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136860824722 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.32D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.09D-03 Max=1.07D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.23D-03 Max=1.61D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.38D-04 Max=2.84D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.05D-05 Max=5.66D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.14D-05 Max=2.33D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.12D-06 Max=4.44D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.34D-06 Max=7.48D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.40D-07 Max=3.59D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 36 RMS=7.53D-08 Max=4.82D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=1.64D-08 Max=1.15D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.80D-09 Max=2.14D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002649748 0.006547322 -0.002577675 2 6 -0.002649145 -0.006546034 0.002577177 3 6 -0.000686302 -0.002014139 -0.001831765 4 6 0.001645870 0.000819741 -0.001858040 5 6 0.001645734 -0.000820354 0.001858868 6 6 -0.000687080 0.002014120 0.001831571 7 6 -0.005797945 0.005820107 -0.007218984 8 6 -0.005798108 -0.005817674 0.007219008 9 1 -0.000139350 0.000017020 -0.000442730 10 1 0.000216654 0.000374998 -0.000432527 11 1 0.000216652 -0.000375091 0.000432668 12 1 -0.000139483 -0.000017036 0.000442705 13 1 -0.000400901 -0.000004898 -0.000534783 14 1 -0.000401047 0.000004992 0.000534864 15 16 0.013599332 -0.000003200 0.000000106 16 8 0.001012421 -0.000780197 -0.001494976 17 8 0.001012445 0.000780322 0.001494514 ------------------------------------------------------------------- Cartesian Forces: Max 0.013599332 RMS 0.003361878 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 = 0.000000008 at pt 14 Maximum DWI gradient std dev = 0.001468385 at pt 72 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.02437 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742661 1.399465 -0.425266 2 6 0 -0.742650 -1.399403 0.425410 3 6 0 -1.952937 -1.530064 -0.291832 4 6 0 -2.975454 -0.658949 -0.315618 5 6 0 -2.975508 0.658908 0.315539 6 6 0 -1.953013 1.530052 0.291877 7 6 0 0.278211 1.441972 -1.074346 8 6 0 0.278192 -1.441806 1.074545 9 1 0 -2.035523 -2.493701 -0.820472 10 1 0 -3.903349 -0.916861 -0.838885 11 1 0 -3.903466 0.916786 0.838710 12 1 0 -2.035682 2.493673 0.820534 13 1 0 1.057558 1.576846 -1.751995 14 1 0 1.057518 -1.576549 1.752242 15 16 0 1.897716 -0.000005 -0.000043 16 8 0 2.456735 -0.757642 -1.059376 17 8 0 2.457030 0.757507 1.059223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925288 0.000000 3 C 3.172493 1.412906 0.000000 4 C 3.038825 2.466335 1.343484 0.000000 5 C 2.466338 3.038811 2.491214 1.461200 0.000000 6 C 1.412905 3.172462 3.115289 2.491217 1.343483 7 C 1.210492 3.371177 3.797808 3.946628 3.623763 8 C 3.371112 1.210492 2.617768 3.623759 3.946600 9 H 4.121216 2.102672 1.102215 2.122419 3.480379 10 H 3.940354 3.438212 2.116457 1.096045 2.162551 11 H 3.438212 3.940343 3.327125 2.162549 1.096045 12 H 2.102668 4.121177 4.175484 3.480380 2.122418 13 H 2.243315 4.103644 4.565966 4.829819 4.624168 14 H 4.103517 2.243317 3.639126 4.624165 4.829771 15 S 3.018431 3.018420 4.153763 4.927635 4.927684 16 O 3.910415 3.585039 4.542132 5.483757 5.779815 17 O 3.585226 3.910490 5.148411 5.780002 5.484091 6 7 8 9 10 6 C 0.000000 7 C 2.617764 0.000000 8 C 3.797734 3.596375 0.000000 9 H 4.175490 4.572455 3.170307 0.000000 10 H 3.327133 4.806763 4.628397 2.444492 0.000000 11 H 2.116456 4.628393 4.806749 4.227708 2.485273 12 H 1.102215 3.170292 4.572366 5.250410 4.227717 13 H 3.639113 1.041528 4.208206 5.196560 5.626983 14 H 4.565844 4.208134 1.041528 4.126370 5.635542 15 S 4.153843 2.419964 2.419998 4.728847 5.932675 16 O 5.148330 3.095883 3.125340 4.821966 6.365896 17 O 4.542480 3.125358 3.095893 5.855480 6.845490 11 12 13 14 15 11 H 0.000000 12 H 2.444488 0.000000 13 H 5.635529 4.126332 0.000000 14 H 5.626955 5.196410 4.714189 0.000000 15 S 5.932767 4.728996 2.502330 2.502384 0.000000 16 O 6.845333 5.855504 2.808424 3.245553 1.417287 17 O 6.366310 4.822417 3.245425 2.808332 1.417287 16 17 16 O 0.000000 17 O 2.604638 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7892915 0.6745655 0.5804906 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.4211530730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000149 0.000000 0.000000 Rot= 1.000000 -0.000074 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.135230666911 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.35D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.11D-03 Max=1.07D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.23D-03 Max=1.55D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.35D-04 Max=2.72D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=5.79D-05 Max=5.57D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.04D-05 Max=2.24D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.02D-06 Max=4.64D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.31D-06 Max=7.58D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.34D-07 Max=3.53D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 36 RMS=7.28D-08 Max=4.80D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=1.56D-08 Max=1.14D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=2.04D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002581357 0.005992077 -0.002528258 2 6 -0.002580781 -0.005990868 0.002527797 3 6 -0.000626174 -0.001879778 -0.001655685 4 6 0.001665436 0.000848235 -0.001916218 5 6 0.001665300 -0.000848798 0.001917016 6 6 -0.000626917 0.001879789 0.001655470 7 6 -0.005343531 0.005200088 -0.006550725 8 6 -0.005343718 -0.005197924 0.006550775 9 1 -0.000115784 0.000018651 -0.000407166 10 1 0.000233752 0.000383542 -0.000446786 11 1 0.000233751 -0.000383628 0.000446922 12 1 -0.000115910 -0.000018663 0.000407138 13 1 -0.000385457 0.000019880 -0.000496575 14 1 -0.000385584 -0.000019787 0.000496646 15 16 0.012202100 -0.000002870 0.000000073 16 8 0.001052450 -0.000631225 -0.001305048 17 8 0.001052423 0.000631278 0.001304621 ------------------------------------------------------------------- Cartesian Forces: Max 0.012202100 RMS 0.003067296 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 = 0.000000048 at pt 29 Maximum DWI gradient std dev = 0.001600578 at pt 72 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.29267 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748067 1.411603 -0.430565 2 6 0 -0.748054 -1.411538 0.430707 3 6 0 -1.954209 -1.533902 -0.295182 4 6 0 -2.971900 -0.657107 -0.319715 5 6 0 -2.971954 0.657064 0.319637 6 6 0 -1.954288 1.533890 0.295227 7 6 0 0.267365 1.452407 -1.087605 8 6 0 0.267346 -1.452236 1.087804 9 1 0 -2.038257 -2.493515 -0.830529 10 1 0 -3.897768 -0.907264 -0.850565 11 1 0 -3.897885 0.907187 0.850394 12 1 0 -2.038420 2.493487 0.830591 13 1 0 1.048345 1.577464 -1.764123 14 1 0 1.048302 -1.577165 1.764372 15 16 0 1.906894 -0.000007 -0.000043 16 8 0 2.458445 -0.758537 -1.061316 17 8 0 2.458740 0.758403 1.061162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.951596 0.000000 3 C 3.185767 1.413046 0.000000 4 C 3.039289 2.465317 1.343527 0.000000 5 C 2.465320 3.039273 2.492818 1.461443 0.000000 6 C 1.413045 3.185734 3.124089 2.492821 1.343527 7 C 1.210153 3.396841 3.805439 3.941134 3.620233 8 C 3.396775 1.210153 2.618134 3.620228 3.941102 9 H 4.132132 2.103809 1.102051 2.122502 3.481497 10 H 3.933721 3.437535 2.116257 1.096181 2.161857 11 H 3.437534 3.933708 3.324024 2.161855 1.096181 12 H 2.103805 4.132091 4.182621 3.481498 2.122500 13 H 2.243432 4.120494 4.566588 4.820995 4.620822 14 H 4.120367 2.243433 3.641251 4.620817 4.820944 15 S 3.037566 3.037551 4.165100 4.933213 4.933264 16 O 3.922891 3.596412 4.545291 5.481688 5.779289 17 O 3.596600 3.922964 5.154460 5.779475 5.482021 6 7 8 9 10 6 C 0.000000 7 C 2.618130 0.000000 8 C 3.805362 3.628961 0.000000 9 H 4.182627 4.577366 3.174912 0.000000 10 H 3.324032 4.792971 4.626277 2.444253 0.000000 11 H 2.116256 4.626274 4.792952 4.224747 2.487065 12 H 1.102052 3.174897 4.577274 5.256378 4.224756 13 H 3.641240 1.040791 4.233501 5.193417 5.610035 14 H 4.566465 4.233432 1.040791 4.135222 5.634738 15 S 4.165183 2.445476 2.445506 4.740412 5.936379 16 O 5.154380 3.112843 3.146561 4.825323 6.361444 17 O 4.545640 3.146580 3.112851 5.863143 6.843561 11 12 13 14 15 11 H 0.000000 12 H 2.444249 0.000000 13 H 5.634728 4.135185 0.000000 14 H 5.610003 5.193266 4.733071 0.000000 15 S 5.936472 4.740566 2.517439 2.517492 0.000000 16 O 6.843405 5.863170 2.817663 3.262386 1.416289 17 O 6.361858 4.825777 3.262255 2.817573 1.416290 16 17 16 O 0.000000 17 O 2.608835 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7706415 0.6727518 0.5786007 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.0210048979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000136 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133735283150 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.37D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.14D-03 Max=1.08D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.50D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.33D-04 Max=2.60D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=5.56D-05 Max=5.50D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.95D-05 Max=2.16D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.87D-06 Max=4.75D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.27D-06 Max=7.70D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.27D-07 Max=3.46D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=4.81D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=1.50D-08 Max=1.13D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=1.93D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002501894 0.005456533 -0.002464465 2 6 -0.002501341 -0.005455411 0.002464039 3 6 -0.000567096 -0.001734695 -0.001490732 4 6 0.001663541 0.000868043 -0.001943042 5 6 0.001663400 -0.000868549 0.001943799 6 6 -0.000567803 0.001734733 0.001490513 7 6 -0.004904112 0.004631551 -0.005922374 8 6 -0.004904311 -0.004629638 0.005922449 9 1 -0.000093573 0.000021051 -0.000373029 10 1 0.000248133 0.000387513 -0.000452208 11 1 0.000248133 -0.000387592 0.000452337 12 1 -0.000093693 -0.000021058 0.000373000 13 1 -0.000366147 0.000037936 -0.000458249 14 1 -0.000366257 -0.000037847 0.000458312 15 16 0.010863657 -0.000002553 0.000000045 16 8 0.001089714 -0.000491876 -0.001127485 17 8 0.001089647 0.000491860 0.001127091 ------------------------------------------------------------------- Cartesian Forces: Max 0.010863657 RMS 0.002787492 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 = 0.000000075 at pt 15 Maximum DWI gradient std dev = 0.001823227 at pt 72 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.56096 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753773 1.423657 -0.436195 2 6 0 -0.753759 -1.423589 0.436336 3 6 0 -1.955463 -1.537757 -0.298477 4 6 0 -2.968036 -0.655059 -0.324219 5 6 0 -2.968090 0.655016 0.324143 6 6 0 -1.955543 1.537745 0.298522 7 6 0 0.256509 1.462557 -1.100697 8 6 0 0.256489 -1.462382 1.100896 9 1 0 -2.040668 -2.493244 -0.840618 10 1 0 -3.891443 -0.896762 -0.863447 11 1 0 -3.891561 0.896683 0.863279 12 1 0 -2.040833 2.493216 0.840679 13 1 0 1.038787 1.578566 -1.776296 14 1 0 1.038741 -1.578265 1.776547 15 16 0 1.915793 -0.000009 -0.000043 16 8 0 2.460375 -0.759283 -1.063138 17 8 0 2.460669 0.759148 1.062984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.977938 0.000000 3 C 3.198905 1.413180 0.000000 4 C 3.039170 2.464164 1.343548 0.000000 5 C 2.464167 3.039152 2.494257 1.461735 0.000000 6 C 1.413179 3.198871 3.132909 2.494261 1.343547 7 C 1.209853 3.422418 3.812906 3.935086 3.616673 8 C 3.422352 1.209853 2.618522 3.616667 3.935051 9 H 4.142676 2.104972 1.101877 2.122640 3.482573 10 H 3.925794 3.436865 2.116148 1.096298 2.161241 11 H 3.436866 3.925779 3.320339 2.161239 1.096298 12 H 2.104967 4.142634 4.189714 3.482574 2.122638 13 H 2.243466 4.137862 4.567379 4.811678 4.617343 14 H 4.137736 2.243468 3.643161 4.617335 4.811623 15 S 3.056735 3.056716 4.176164 4.938214 4.938265 16 O 3.935610 3.608377 4.548665 5.479462 5.778669 17 O 3.608566 3.935681 5.160579 5.778854 5.479796 6 7 8 9 10 6 C 0.000000 7 C 2.618518 0.000000 8 C 3.812827 3.660912 0.000000 9 H 4.189720 4.581814 3.179478 0.000000 10 H 3.320347 4.777884 4.624273 2.444309 0.000000 11 H 2.116147 4.624272 4.777862 4.221454 2.489584 12 H 1.101877 3.179462 4.581719 5.262275 4.221463 13 H 3.643151 1.040121 4.258825 5.190200 5.591754 14 H 4.567254 4.258757 1.040121 4.143609 5.633891 15 S 4.176250 2.470579 2.470605 4.751459 5.939160 16 O 5.160502 3.129697 3.167729 4.828615 6.356443 17 O 4.549016 3.167748 3.129704 5.870587 6.841236 11 12 13 14 15 11 H 0.000000 12 H 2.444303 0.000000 13 H 5.633884 4.143574 0.000000 14 H 5.591717 5.190046 4.752712 0.000000 15 S 5.939254 4.751618 2.533004 2.533057 0.000000 16 O 6.841081 5.870617 2.827550 3.279571 1.415358 17 O 6.356857 4.829072 3.279437 2.827463 1.415358 16 17 16 O 0.000000 17 O 2.612667 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7524526 0.6709779 0.5767573 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 307.6292501485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000120 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132367391086 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.40D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.16D-03 Max=1.08D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.46D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.32D-04 Max=2.50D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=5.35D-05 Max=5.42D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=2.08D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.69D-06 Max=4.81D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.24D-06 Max=7.79D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.21D-07 Max=3.37D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 36 RMS=6.83D-08 Max=4.84D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=1.44D-08 Max=1.12D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.01D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002410943 0.004944777 -0.002384963 2 6 -0.002410415 -0.004943742 0.002384572 3 6 -0.000509123 -0.001583149 -0.001338257 4 6 0.001641823 0.000877940 -0.001938478 5 6 0.001641683 -0.000878391 0.001939195 6 6 -0.000509806 0.001583213 0.001338030 7 6 -0.004485671 0.004116760 -0.005339992 8 6 -0.004485865 -0.004115082 0.005340083 9 1 -0.000072958 0.000023983 -0.000340535 10 1 0.000259591 0.000386829 -0.000448928 11 1 0.000259593 -0.000386902 0.000449051 12 1 -0.000073070 -0.000023984 0.000340505 13 1 -0.000344583 0.000050886 -0.000420931 14 1 -0.000344679 -0.000050801 0.000420988 15 16 0.009600108 -0.000002269 0.000000018 16 8 0.001122210 -0.000363873 -0.000964521 17 8 0.001122105 0.000363803 0.000964163 ------------------------------------------------------------------- Cartesian Forces: Max 0.009600108 RMS 0.002524756 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 = 0.000000096 at pt 68 Maximum DWI gradient std dev = 0.002146337 at pt 72 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.82925 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759771 1.435597 -0.442147 2 6 0 -0.759756 -1.435527 0.442287 3 6 0 -1.956688 -1.541596 -0.301718 4 6 0 -2.963873 -0.652806 -0.329103 5 6 0 -2.963928 0.652761 0.329028 6 6 0 -1.956769 1.541584 0.301762 7 6 0 0.245645 1.472439 -1.113625 8 6 0 0.245625 -1.472260 1.113824 9 1 0 -2.042727 -2.492861 -0.850732 10 1 0 -3.884370 -0.885384 -0.877440 11 1 0 -3.884488 0.885303 0.877275 12 1 0 -2.042896 2.492833 0.850792 13 1 0 1.028935 1.580107 -1.788499 14 1 0 1.028886 -1.579803 1.788751 15 16 0 1.924379 -0.000011 -0.000043 16 8 0 2.462545 -0.759866 -1.064839 17 8 0 2.462840 0.759732 1.064684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004260 0.000000 3 C 3.211854 1.413309 0.000000 4 C 3.038465 2.462890 1.343547 0.000000 5 C 2.462895 3.038445 2.495511 1.462067 0.000000 6 C 1.413308 3.211819 3.141685 2.495515 1.343547 7 C 1.209587 3.447892 3.820192 3.928504 3.613098 8 C 3.447825 1.209587 2.618921 3.613090 3.928466 9 H 4.152794 2.106150 1.101692 2.122831 3.483587 10 H 3.916573 3.436211 2.116135 1.096394 2.160710 11 H 3.436212 3.916556 3.316063 2.160707 1.096395 12 H 2.106146 4.152750 4.196704 3.483589 2.122829 13 H 2.243438 4.155704 4.568314 4.801901 4.613767 14 H 4.155579 2.243440 3.644883 4.613757 4.801843 15 S 3.075888 3.075865 4.186905 4.942614 4.942666 16 O 3.948560 3.620936 4.552261 5.477115 5.777975 17 O 3.621127 3.948628 5.166758 5.778158 5.477448 6 7 8 9 10 6 C 0.000000 7 C 2.618918 0.000000 8 C 3.820110 3.692259 0.000000 9 H 4.196710 4.585778 3.183970 0.000000 10 H 3.316072 4.761526 4.622381 2.444656 0.000000 11 H 2.116133 4.622381 4.761500 4.217829 2.492861 12 H 1.101692 3.183954 4.585681 5.268048 4.217838 13 H 3.644874 1.039515 4.284156 5.186867 5.572184 14 H 4.568187 4.284091 1.039515 4.151548 5.633016 15 S 4.186994 2.495260 2.495282 4.761922 5.940982 16 O 5.166683 3.146460 3.188858 4.831831 6.350921 17 O 4.552613 3.188877 3.146465 5.877781 6.838517 11 12 13 14 15 11 H 0.000000 12 H 2.444650 0.000000 13 H 5.633012 4.151515 0.000000 14 H 5.572143 5.186712 4.773023 0.000000 15 S 5.941077 4.762086 2.548954 2.549006 0.000000 16 O 6.838363 5.877814 2.838027 3.297067 1.414494 17 O 6.351335 4.832292 3.296931 2.837943 1.414494 16 17 16 O 0.000000 17 O 2.616113 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347405 0.6692451 0.5749625 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 307.2463470784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000103 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.131119153965 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.42D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.18D-03 Max=1.08D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.42D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.30D-04 Max=2.40D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=5.50D-05 Max=5.34D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.78D-05 Max=2.01D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.50D-06 Max=4.83D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.21D-06 Max=7.83D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.14D-07 Max=3.28D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=6.62D-08 Max=4.86D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 4 RMS=1.39D-08 Max=1.11D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.06D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002308434 0.004459883 -0.002289295 2 6 -0.002307919 -0.004458936 0.002288933 3 6 -0.000452245 -0.001429194 -0.001198786 4 6 0.001602385 0.000877119 -0.001903671 5 6 0.001602244 -0.000877512 0.001904343 6 6 -0.000452898 0.001429286 0.001198560 7 6 -0.004092419 0.003655604 -0.004806521 8 6 -0.004092603 -0.003654140 0.004806628 9 1 -0.000054135 0.000027174 -0.000309753 10 1 0.000267919 0.000381503 -0.000437420 11 1 0.000267922 -0.000381569 0.000437535 12 1 -0.000054239 -0.000027170 0.000309724 13 1 -0.000322041 0.000060058 -0.000385451 14 1 -0.000322122 -0.000059981 0.000385501 15 16 0.008422643 -0.000002004 0.000000008 16 8 0.001148042 -0.000248244 -0.000817502 17 8 0.001147901 0.000248124 0.000817167 ------------------------------------------------------------------- Cartesian Forces: Max 0.008422643 RMS 0.002280289 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 = 0.000000110 at pt 68 Maximum DWI gradient std dev = 0.002574840 at pt 72 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 5.09754 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766046 1.447396 -0.448403 2 6 0 -0.766030 -1.447324 0.448542 3 6 0 -1.957874 -1.545388 -0.304908 4 6 0 -2.959426 -0.650351 -0.334329 5 6 0 -2.959481 0.650305 0.334256 6 6 0 -1.957957 1.545377 0.304951 7 6 0 0.234773 1.482076 -1.126403 8 6 0 0.234752 -1.481894 1.126602 9 1 0 -2.044413 -2.492343 -0.860863 10 1 0 -3.876556 -0.873180 -0.892417 11 1 0 -3.876675 0.873097 0.892257 12 1 0 -2.044585 2.492315 0.860922 13 1 0 1.018822 1.582060 -1.800730 14 1 0 1.018771 -1.581753 1.800984 15 16 0 1.932624 -0.000013 -0.000043 16 8 0 2.464974 -0.760277 -1.066415 17 8 0 2.465268 0.760142 1.066259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.030498 0.000000 3 C 3.224562 1.413433 0.000000 4 C 3.037181 2.461511 1.343527 0.000000 5 C 2.461517 3.037159 2.496561 1.462433 0.000000 6 C 1.413433 3.224525 3.150357 2.496565 1.343526 7 C 1.209349 3.473247 3.827283 3.921420 3.609519 8 C 3.473180 1.209349 2.619324 3.609509 3.921379 9 H 4.162438 2.107337 1.101498 2.123069 3.484522 10 H 3.906084 3.435577 2.116217 1.096469 2.160269 11 H 3.435578 3.906065 3.311203 2.160266 1.096469 12 H 2.107332 4.162393 4.203536 3.484524 2.123066 13 H 2.243363 4.173978 4.569369 4.791706 4.610123 14 H 4.173855 2.243364 3.646438 4.610111 4.791645 15 S 3.094971 3.094943 4.197272 4.946397 4.946450 16 O 3.961724 3.634077 4.556081 5.474683 5.777226 17 O 3.634270 3.961789 5.172983 5.777408 5.475016 6 7 8 9 10 6 C 0.000000 7 C 2.619321 0.000000 8 C 3.827199 3.723057 0.000000 9 H 4.203543 4.589249 3.188357 0.000000 10 H 3.311213 4.743945 4.620588 2.445288 0.000000 11 H 2.116215 4.620589 4.743915 4.213881 2.496907 12 H 1.101499 3.188341 4.589150 5.273647 4.213890 13 H 3.646430 1.038964 4.309507 5.183388 5.551393 14 H 4.569241 4.309443 1.038965 4.159050 5.632114 15 S 4.197364 2.519518 2.519537 4.771744 5.941829 16 O 5.172910 3.163154 3.209976 4.834964 6.344922 17 O 4.556435 3.209995 3.163158 5.884699 6.835415 11 12 13 14 15 11 H 0.000000 12 H 2.445281 0.000000 13 H 5.632113 4.159017 0.000000 14 H 5.551348 5.183232 4.793960 0.000000 15 S 5.941925 4.771913 2.565241 2.565293 0.000000 16 O 6.835262 5.884735 2.849055 3.314861 1.413699 17 O 6.345335 4.835428 3.314722 2.848974 1.413700 16 17 16 O 0.000000 17 O 2.619155 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7175122 0.6675542 0.5732173 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 306.8725518443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000084 0.000000 0.000000 Rot= 1.000000 -0.000105 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129982611493 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.44D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.20D-03 Max=1.09D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.38D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.29D-04 Max=2.31D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=5.66D-05 Max=5.25D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.76D-05 Max=1.93D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.32D-06 Max=4.82D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.19D-06 Max=7.84D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.07D-07 Max=3.18D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=4.89D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 4 RMS=1.35D-08 Max=1.10D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=2.10D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002194700 0.004004025 -0.002177954 2 6 -0.002194205 -0.004003172 0.002177626 3 6 -0.000396470 -0.001276588 -0.001072210 4 6 0.001547567 0.000865256 -0.001840858 5 6 0.001547426 -0.000865591 0.001841485 6 6 -0.000397100 0.001276704 0.001071992 7 6 -0.003726825 0.003246145 -0.004322339 8 6 -0.003726985 -0.003244871 0.004322449 9 1 -0.000037262 0.000030334 -0.000280644 10 1 0.000272923 0.000371663 -0.000418471 11 1 0.000272928 -0.000371721 0.000418577 12 1 -0.000037360 -0.000030325 0.000280615 13 1 -0.000299496 0.000066509 -0.000352390 14 1 -0.000299566 -0.000066440 0.000352435 15 16 0.007338277 -0.000001767 -0.000000002 16 8 0.001165509 -0.000145439 -0.000687000 17 8 0.001165341 0.000145279 0.000686691 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338277 RMS 0.002054428 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 = 0.000000119 at pt 68 Maximum DWI gradient std dev = 0.003107971 at pt 72 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 5.36584 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772576 1.459028 -0.454932 2 6 0 -0.772558 -1.458953 0.455070 3 6 0 -1.959006 -1.549104 -0.308050 4 6 0 -2.954713 -0.647706 -0.339847 5 6 0 -2.954769 0.647659 0.339777 6 6 0 -1.959091 1.549093 0.308092 7 6 0 0.223886 1.491501 -1.139052 8 6 0 0.223865 -1.491314 1.139252 9 1 0 -2.045707 -2.491670 -0.870998 10 1 0 -3.868027 -0.860226 -0.908222 11 1 0 -3.868146 0.860141 0.908065 12 1 0 -2.045883 2.491642 0.871056 13 1 0 1.008466 1.584412 -1.813004 14 1 0 1.008412 -1.584103 1.813260 15 16 0 1.940504 -0.000015 -0.000043 16 8 0 2.467676 -0.760505 -1.067865 17 8 0 2.467970 0.760370 1.067709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.056586 0.000000 3 C 3.236982 1.413555 0.000000 4 C 3.035341 2.460044 1.343489 0.000000 5 C 2.460050 3.035318 2.497397 1.462826 0.000000 6 C 1.413555 3.236944 3.158870 2.497402 1.343488 7 C 1.209136 3.498471 3.834170 3.913876 3.605946 8 C 3.498405 1.209136 2.619722 3.605935 3.913832 9 H 4.171569 2.108523 1.101298 2.123350 3.485363 10 H 3.894385 3.434963 2.116393 1.096520 2.159921 11 H 3.434964 3.894364 3.305785 2.159919 1.096521 12 H 2.108518 4.171523 4.210163 3.485365 2.123347 13 H 2.243254 4.192645 4.570525 4.781143 4.606430 14 H 4.192524 2.243255 3.647841 4.606416 4.781079 15 S 3.113925 3.113893 4.207223 4.949557 4.949611 16 O 3.975079 3.647777 4.560123 5.472206 5.776443 17 O 3.647971 3.975141 5.179238 5.776624 5.472539 6 7 8 9 10 6 C 0.000000 7 C 2.619720 0.000000 8 C 3.834084 3.753379 0.000000 9 H 4.210169 4.592227 3.192612 0.000000 10 H 3.305794 4.725215 4.618874 2.446190 0.000000 11 H 2.116391 4.618877 4.725182 4.209630 2.501712 12 H 1.101299 3.192596 4.592127 5.279029 4.209639 13 H 3.647834 1.038465 4.334917 5.179747 5.529472 14 H 4.570396 4.334854 1.038466 4.166120 5.631174 15 S 4.207318 2.543371 2.543387 4.780877 5.941699 16 O 5.179167 3.179810 3.231120 4.838007 6.338499 17 O 4.560479 3.231139 3.179813 5.891318 6.831947 11 12 13 14 15 11 H 0.000000 12 H 2.446182 0.000000 13 H 5.631174 4.166089 0.000000 14 H 5.529423 5.179591 4.815524 0.000000 15 S 5.941796 4.781051 2.581847 2.581898 0.000000 16 O 6.831796 5.891358 2.860623 3.332964 1.412976 17 O 6.338912 4.838475 3.332823 2.860544 1.412976 16 17 16 O 0.000000 17 O 2.621782 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7007651 0.6659056 0.5715218 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 306.5078941998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000065 0.000000 0.000000 Rot= 1.000000 -0.000110 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128949984321 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.46D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.22D-03 Max=1.09D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.35D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.28D-04 Max=2.23D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=5.81D-05 Max=5.29D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.73D-05 Max=1.86D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.15D-06 Max=4.78D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.16D-06 Max=7.82D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.01D-07 Max=3.09D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=6.27D-08 Max=4.91D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 4 RMS=1.31D-08 Max=1.09D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.11D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002070573 0.003578607 -0.002052365 2 6 -0.002070092 -0.003577838 0.002052067 3 6 -0.000341945 -0.001128632 -0.000957838 4 6 0.001479812 0.000842472 -0.001753302 5 6 0.001479668 -0.000842749 0.001753876 6 6 -0.000342550 0.001128766 0.000957632 7 6 -0.003389737 0.002885098 -0.003885820 8 6 -0.003389868 -0.002884001 0.003885932 9 1 -0.000022458 0.000033192 -0.000253122 10 1 0.000274446 0.000357574 -0.000393170 11 1 0.000274453 -0.000357626 0.000393266 12 1 -0.000022550 -0.000033180 0.000253094 13 1 -0.000277630 0.000071037 -0.000322068 14 1 -0.000277688 -0.000070977 0.000322109 15 16 0.006350534 -0.000001555 -0.000000004 16 8 0.001173185 -0.000055447 -0.000573006 17 8 0.001172993 0.000055257 0.000572717 ------------------------------------------------------------------- Cartesian Forces: Max 0.006350534 RMS 0.001846856 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 = 0.000000122 at pt 68 Maximum DWI gradient std dev = 0.003737830 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 5.63414 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779329 1.470469 -0.461695 2 6 0 -0.779310 -1.470392 0.461832 3 6 0 -1.960071 -1.552720 -0.311149 4 6 0 -2.949754 -0.644888 -0.345601 5 6 0 -2.949811 0.644840 0.345532 6 6 0 -1.960158 1.552709 0.311191 7 6 0 0.212970 1.500749 -1.151601 8 6 0 0.212949 -1.500559 1.151801 9 1 0 -2.046599 -2.490830 -0.881120 10 1 0 -3.858822 -0.846618 -0.924671 11 1 0 -3.858941 0.846531 0.924518 12 1 0 -2.046779 2.490803 0.881177 13 1 0 0.997866 1.587163 -1.825352 14 1 0 0.997810 -1.586853 1.825609 15 16 0 1.948002 -0.000017 -0.000043 16 8 0 2.470662 -0.760543 -1.069194 17 8 0 2.470955 0.760408 1.069038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.082461 0.000000 3 C 3.249075 1.413674 0.000000 4 C 3.032979 2.458503 1.343436 0.000000 5 C 2.458510 3.032953 2.498016 1.463238 0.000000 6 C 1.413673 3.249036 3.167175 2.498022 1.343435 7 C 1.208944 3.523558 3.840851 3.905921 3.602384 8 C 3.523492 1.208944 2.620106 3.602371 3.905875 9 H 4.180165 2.109701 1.101093 2.123669 3.486100 10 H 3.881561 3.434367 2.116659 1.096549 2.159668 11 H 3.434370 3.881538 3.299846 2.159665 1.096550 12 H 2.109696 4.180119 4.216543 3.486102 2.123667 13 H 2.243123 4.211675 4.571768 4.770265 4.602702 14 H 4.211555 2.243124 3.649103 4.602686 4.770198 15 S 3.132696 3.132660 4.216717 4.952099 4.952154 16 O 3.988598 3.662000 4.564380 5.469724 5.775645 17 O 3.662196 3.988657 5.185505 5.775825 5.470057 6 7 8 9 10 6 C 0.000000 7 C 2.620104 0.000000 8 C 3.840764 3.783320 0.000000 9 H 4.216549 4.594727 3.196711 0.000000 10 H 3.299856 4.705435 4.617217 2.447341 0.000000 11 H 2.116657 4.617221 4.705399 4.205103 2.507240 12 H 1.101094 3.196695 4.594625 5.284161 4.205112 13 H 3.649097 1.038012 4.360454 5.175942 5.506536 14 H 4.571639 4.360393 1.038012 4.172767 5.630174 15 S 4.216816 2.566849 2.566862 4.789288 5.940612 16 O 5.185438 3.196467 3.252339 4.840962 6.331719 17 O 4.564738 3.252358 3.196469 5.897623 6.828139 11 12 13 14 15 11 H 0.000000 12 H 2.447333 0.000000 13 H 5.630177 4.172736 0.000000 14 H 5.506482 5.175785 4.837757 0.000000 15 S 5.940710 4.789468 2.598779 2.598830 0.000000 16 O 6.827990 5.897667 2.872739 3.351412 1.412324 17 O 6.332131 4.841434 3.351269 2.872662 1.412324 16 17 16 O 0.000000 17 O 2.623991 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6844867 0.6642994 0.5698746 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 306.1521679233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000047 0.000000 0.000000 Rot= 1.000000 -0.000115 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128013860049 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.48D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.23D-03 Max=1.10D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.33D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.27D-04 Max=2.16D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=5.93D-05 Max=5.44D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=1.80D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.98D-06 Max=4.72D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.13D-06 Max=7.76D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.95D-07 Max=2.99D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=6.12D-08 Max=4.93D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 4 RMS=1.28D-08 Max=1.08D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.12D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001937343 0.003184332 -0.001914834 2 6 -0.001936876 -0.003183645 0.001914571 3 6 -0.000288996 -0.000988072 -0.000854551 4 6 0.001401518 0.000809380 -0.001645077 5 6 0.001401373 -0.000809602 0.001645597 6 6 -0.000289577 0.000988226 0.000854363 7 6 -0.003080635 0.002568322 -0.003493867 8 6 -0.003080731 -0.002567383 0.003493973 9 1 -0.000009787 0.000035522 -0.000227088 10 1 0.000272415 0.000339645 -0.000362832 11 1 0.000272423 -0.000339690 0.000362918 12 1 -0.000009871 -0.000035507 0.000227063 13 1 -0.000256856 0.000074222 -0.000294583 14 1 -0.000256904 -0.000074170 0.000294619 15 16 0.005460115 -0.000001364 -0.000000005 16 8 0.001169970 0.000022073 -0.000475074 17 8 0.001169762 -0.000022288 0.000474808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005460115 RMS 0.001656815 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 = 0.000000123 at pt 68 Maximum DWI gradient std dev = 0.004451283 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 5.90244 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786271 1.481701 -0.468649 2 6 0 -0.786251 -1.481621 0.468785 3 6 0 -1.961052 -1.556214 -0.314210 4 6 0 -2.944574 -0.641919 -0.351526 5 6 0 -2.944631 0.641871 0.351459 6 6 0 -1.961141 1.556204 0.314251 7 6 0 0.202009 1.509863 -1.164086 8 6 0 0.201988 -1.509670 1.164286 9 1 0 -2.047087 -2.489819 -0.891205 10 1 0 -3.848995 -0.832471 -0.941565 11 1 0 -3.849114 0.832382 0.941417 12 1 0 -2.047271 2.489792 0.891261 13 1 0 0.987011 1.590329 -1.837815 14 1 0 0.986953 -1.590017 1.838073 15 16 0 1.955108 -0.000019 -0.000043 16 8 0 2.473938 -0.760383 -1.070408 17 8 0 2.474230 0.760247 1.070251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.108063 0.000000 3 C 3.260810 1.413790 0.000000 4 C 3.030140 2.456903 1.343370 0.000000 5 C 2.456910 3.030113 2.498423 1.463661 0.000000 6 C 1.413790 3.260771 3.175233 2.498429 1.343370 7 C 1.208769 3.548507 3.847330 3.897616 3.598837 8 C 3.548441 1.208769 2.620469 3.598824 3.897567 9 H 4.188219 2.110864 1.100884 2.124022 3.486729 10 H 3.867727 3.433786 2.117004 1.096555 2.159507 11 H 3.433789 3.867702 3.293443 2.159504 1.096556 12 H 2.110859 4.188172 4.222648 3.486731 2.124019 13 H 2.242977 4.231045 4.573093 4.759133 4.598946 14 H 4.230927 2.242978 3.650232 4.598928 4.759064 15 S 3.151229 3.151189 4.225725 4.954035 4.954091 16 O 4.002251 3.676701 4.568841 5.467275 5.774851 17 O 3.676898 4.002307 5.191767 5.775029 5.467607 6 7 8 9 10 6 C 0.000000 7 C 2.620466 0.000000 8 C 3.847242 3.812991 0.000000 9 H 4.222655 4.596777 3.200637 0.000000 10 H 3.293453 4.684728 4.615590 2.448716 0.000000 11 H 2.117002 4.615595 4.684688 4.200336 2.513435 12 H 1.100885 3.200621 4.596674 5.289018 4.200345 13 H 3.650226 1.037600 4.386214 5.171985 5.482716 14 H 4.572963 4.386154 1.037600 4.178996 5.629090 15 S 4.225827 2.589999 2.590008 4.796962 5.938607 16 O 5.191703 3.213168 3.273690 4.843834 6.324656 17 O 4.569201 3.273709 3.213168 5.903605 6.824026 11 12 13 14 15 11 H 0.000000 12 H 2.448707 0.000000 13 H 5.629095 4.178966 0.000000 14 H 5.482659 5.171828 4.860736 0.000000 15 S 5.938707 4.797147 2.616071 2.616121 0.000000 16 O 6.823879 5.903652 2.885431 3.370264 1.411743 17 O 6.325068 4.844310 3.370120 2.885357 1.411743 16 17 16 O 0.000000 17 O 2.625783 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6686551 0.6627351 0.5682732 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 305.8049365903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000031 0.000000 0.000000 Rot= 1.000000 -0.000118 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127167277717 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.50D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.24D-03 Max=1.10D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.31D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.26D-04 Max=2.09D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.03D-05 Max=5.57D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.68D-05 Max=1.73D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.82D-06 Max=4.65D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.11D-06 Max=7.67D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.88D-07 Max=2.88D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=5.98D-08 Max=4.94D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 4 RMS=1.25D-08 Max=1.08D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.12D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001796772 0.002821312 -0.001768419 2 6 -0.001796320 -0.002820703 0.001768190 3 6 -0.000238124 -0.000857011 -0.000760947 4 6 0.001314993 0.000767019 -0.001520836 5 6 0.001314847 -0.000767190 0.001521301 6 6 -0.000238679 0.000857181 0.000760781 7 6 -0.002797932 0.002291214 -0.003142404 8 6 -0.002797988 -0.002290416 0.003142500 9 1 0.000000746 0.000037160 -0.000202460 10 1 0.000266870 0.000318425 -0.000328920 11 1 0.000266878 -0.000318463 0.000328996 12 1 0.000000667 -0.000037142 0.000202437 13 1 -0.000237370 0.000076463 -0.000269841 14 1 -0.000237409 -0.000076421 0.000269873 15 16 0.004665573 -0.000001197 -0.000000005 16 8 0.001155120 0.000087696 -0.000392453 17 8 0.001154900 -0.000087926 0.000392209 ------------------------------------------------------------------- Cartesian Forces: Max 0.004665573 RMS 0.001483281 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 = 0.000000123 at pt 68 Maximum DWI gradient std dev = 0.005230856 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 6.17074 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793363 1.492709 -0.475746 2 6 0 -0.793340 -1.492627 0.475881 3 6 0 -1.961933 -1.559571 -0.317235 4 6 0 -2.939198 -0.638826 -0.357555 5 6 0 -2.939256 0.638777 0.357489 6 6 0 -1.962025 1.559562 0.317276 7 6 0 0.190982 1.518892 -1.176546 8 6 0 0.190960 -1.518696 1.176747 9 1 0 -2.047178 -2.488639 -0.901226 10 1 0 -3.838614 -0.817913 -0.958701 11 1 0 -3.838734 0.817823 0.958556 12 1 0 -2.047365 2.488614 0.901281 13 1 0 0.975876 1.593935 -1.850448 14 1 0 0.975816 -1.593620 1.850708 15 16 0 1.961822 -0.000020 -0.000043 16 8 0 2.477503 -0.760016 -1.071517 17 8 0 2.477795 0.759879 1.071359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.133341 0.000000 3 C 3.272170 1.413904 0.000000 4 C 3.026883 2.455259 1.343296 0.000000 5 C 2.455267 3.026855 2.498629 1.464089 0.000000 6 C 1.413903 3.272130 3.183016 2.498634 1.343296 7 C 1.208611 3.573325 3.853620 3.889025 3.595310 8 C 3.573260 1.208611 2.620802 3.595295 3.888974 9 H 4.195738 2.112007 1.100673 2.124403 3.487248 10 H 3.853022 3.433214 2.117420 1.096539 2.159433 11 H 3.433217 3.852996 3.286643 2.159430 1.096540 12 H 2.112002 4.195690 4.228460 3.487250 2.124400 13 H 2.242824 4.250741 4.574502 4.747816 4.595168 14 H 4.250625 2.242825 3.651233 4.595149 4.747745 15 S 3.169476 3.169432 4.234226 4.955390 4.955447 16 O 4.016003 3.691826 4.573492 5.464896 5.774077 17 O 3.692025 4.016056 5.198003 5.774252 5.465228 6 7 8 9 10 6 C 0.000000 7 C 2.620800 0.000000 8 C 3.853531 3.842515 0.000000 9 H 4.228467 4.598419 3.204376 0.000000 10 H 3.286654 4.663235 4.613969 2.450280 0.000000 11 H 2.117417 4.613975 4.663192 4.195373 2.520219 12 H 1.100673 3.204360 4.598316 5.293588 4.195382 13 H 3.651228 1.037224 4.412309 5.167910 5.458163 14 H 4.574372 4.412251 1.037225 4.184817 5.627898 15 S 4.234331 2.612878 2.612884 4.803898 5.935743 16 O 5.197942 3.229959 3.295234 4.846636 6.317391 17 O 4.573854 3.295253 3.229957 5.909259 6.819649 11 12 13 14 15 11 H 0.000000 12 H 2.450271 0.000000 13 H 5.627906 4.184788 0.000000 14 H 5.458103 5.167753 4.884574 0.000000 15 S 5.935843 4.804089 2.633777 2.633828 0.000000 16 O 6.819504 5.909312 2.898742 3.389596 1.411233 17 O 6.317803 4.847115 3.389450 2.898670 1.411233 16 17 16 O 0.000000 17 O 2.627166 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6532401 0.6612114 0.5667137 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 305.4655562102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000016 0.000000 0.000000 Rot= 1.000000 -0.000121 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126403735115 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.52D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.25D-03 Max=1.10D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.29D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.26D-04 Max=2.03D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.11D-05 Max=5.68D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.66D-05 Max=1.67D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.68D-06 Max=4.56D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-06 Max=7.55D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.82D-07 Max=2.78D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=5.85D-08 Max=4.94D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.07D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.12D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001651017 0.002489152 -0.001616725 2 6 -0.001650581 -0.002488614 0.001616528 3 6 -0.000189965 -0.000736891 -0.000675491 4 6 0.001222419 0.000716816 -0.001385528 5 6 0.001222272 -0.000716939 0.001385937 6 6 -0.000190498 0.000737073 0.000675347 7 6 -0.002539334 0.002049069 -0.002826840 8 6 -0.002539350 -0.002048400 0.002826925 9 1 0.000009192 0.000038006 -0.000179182 10 1 0.000257988 0.000294583 -0.000292940 11 1 0.000257996 -0.000294615 0.000293006 12 1 0.000009119 -0.000037986 0.000179162 13 1 -0.000219196 0.000078027 -0.000247599 14 1 -0.000219226 -0.000077994 0.000247625 15 16 0.003963861 -0.000001048 -0.000000002 16 8 0.001128274 0.000142146 -0.000324191 17 8 0.001128047 -0.000142386 0.000323968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003963861 RMS 0.001325115 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 = 0.000000121 at pt 69 Maximum DWI gradient std dev = 0.006056513 at pt 72 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 6.43904 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800561 1.503486 -0.482938 2 6 0 -0.800537 -1.503402 0.483072 3 6 0 -1.962700 -1.562781 -0.320224 4 6 0 -2.933654 -0.635640 -0.363619 5 6 0 -2.933712 0.635590 0.363555 6 6 0 -1.962794 1.562773 0.320264 7 6 0 0.179867 1.527885 -1.189023 8 6 0 0.179846 -1.527687 1.189224 9 1 0 -2.046884 -2.487301 -0.911147 10 1 0 -3.827761 -0.803084 -0.975875 11 1 0 -3.827881 0.802992 0.975733 12 1 0 -2.047075 2.487277 0.911201 13 1 0 0.964433 1.598017 -1.863309 14 1 0 0.964371 -1.597701 1.863570 15 16 0 1.968150 -0.000022 -0.000043 16 8 0 2.481354 -0.759436 -1.072536 17 8 0 2.481645 0.759299 1.072377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.158251 0.000000 3 C 3.283145 1.414014 0.000000 4 C 3.023273 2.453587 1.343215 0.000000 5 C 2.453595 3.023245 2.498651 1.464516 0.000000 6 C 1.414013 3.283105 3.190505 2.498657 1.343215 7 C 1.208466 3.598026 3.859745 3.880225 3.591806 8 C 3.597962 1.208466 2.621101 3.591790 3.880173 9 H 4.202746 2.113123 1.100461 2.124806 3.487661 10 H 3.837602 3.432646 2.117892 1.096504 2.159440 11 H 3.432649 3.837575 3.279526 2.159437 1.096505 12 H 2.113117 4.202698 4.233970 3.487663 2.124803 13 H 2.242669 4.270763 4.576010 4.736388 4.591375 14 H 4.270649 2.242670 3.652112 4.591355 4.736316 15 S 3.187395 3.187346 4.242206 4.956196 4.956254 16 O 4.029816 3.707318 4.578314 5.462619 5.773336 17 O 3.707519 4.029865 5.204191 5.773509 5.462951 6 7 8 9 10 6 C 0.000000 7 C 2.621099 0.000000 8 C 3.859656 3.872025 0.000000 9 H 4.233976 4.599713 3.207920 0.000000 10 H 3.279537 4.641113 4.612333 2.451999 0.000000 11 H 2.117890 4.612341 4.641069 4.190262 2.527500 12 H 1.100462 3.207903 4.599609 5.297866 4.190271 13 H 3.652108 1.036881 4.438869 5.163765 5.433042 14 H 4.575881 4.438812 1.036882 4.190239 5.626579 15 S 4.242316 2.635551 2.635554 4.810111 5.932094 16 O 5.204133 3.246883 3.317033 4.849382 6.310006 17 O 4.578677 3.317052 3.246881 5.914589 6.815056 11 12 13 14 15 11 H 0.000000 12 H 2.451989 0.000000 13 H 5.626588 4.190211 0.000000 14 H 5.432979 5.163609 4.909403 0.000000 15 S 5.932196 4.810307 2.651968 2.652018 0.000000 16 O 6.814913 5.914646 2.912724 3.409493 1.410790 17 O 6.310418 4.849866 3.409345 2.912654 1.410791 16 17 16 O 0.000000 17 O 2.628156 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6382046 0.6597270 0.5651910 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 305.1332105368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000004 0.000000 0.000000 Rot= 1.000000 -0.000122 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125717146390 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.53D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.26D-03 Max=1.11D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.27D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.25D-04 Max=1.98D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.16D-05 Max=5.76D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.63D-05 Max=1.60D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.53D-06 Max=4.46D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.06D-06 Max=7.41D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.76D-07 Max=2.68D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=5.72D-08 Max=4.93D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.06D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.11D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001502546 0.002187058 -0.001463664 2 6 -0.001502126 -0.002186579 0.001463501 3 6 -0.000145242 -0.000628536 -0.000596662 4 6 0.001125870 0.000660487 -0.001244110 5 6 0.001125722 -0.000660566 0.001244467 6 6 -0.000145749 0.000628726 0.000596541 7 6 -0.002302211 0.001837344 -0.002542459 8 6 -0.002302187 -0.001836796 0.002542527 9 1 0.000015663 0.000038034 -0.000157233 10 1 0.000246096 0.000268877 -0.000256342 11 1 0.000246104 -0.000268903 0.000256398 12 1 0.000015595 -0.000038011 0.000157215 13 1 -0.000202241 0.000079079 -0.000227512 14 1 -0.000202263 -0.000079054 0.000227534 15 16 0.003350794 -0.000000915 -0.000000001 16 8 0.001089475 0.000186229 -0.000269215 17 8 0.001089247 -0.000186475 0.000269015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350794 RMS 0.001181166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 69 Maximum DWI gradient std dev = 0.006907298 at pt 72 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 6.70735 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807822 1.514029 -0.490181 2 6 0 -0.807796 -1.513942 0.490314 3 6 0 -1.963340 -1.565840 -0.323172 4 6 0 -2.927973 -0.632393 -0.369652 5 6 0 -2.928032 0.632343 0.369591 6 6 0 -1.963436 1.565833 0.323211 7 6 0 0.168648 1.536898 -1.201555 8 6 0 0.168627 -1.536697 1.201757 9 1 0 -2.046227 -2.485823 -0.920928 10 1 0 -3.816522 -0.788127 -0.992896 11 1 0 -3.816643 0.788033 0.992758 12 1 0 -2.046422 2.485800 0.920980 13 1 0 0.952651 1.602622 -1.876456 14 1 0 0.952589 -1.602304 1.876718 15 16 0 1.974105 -0.000024 -0.000043 16 8 0 2.485477 -0.758636 -1.073482 17 8 0 2.485768 0.758498 1.073322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.182762 0.000000 3 C 3.293737 1.414120 0.000000 4 C 3.019386 2.451901 1.343131 0.000000 5 C 2.451910 3.019356 2.498511 1.464936 0.000000 6 C 1.414119 3.293697 3.197685 2.498518 1.343131 7 C 1.208334 3.622636 3.865737 3.871298 3.588335 8 C 3.622573 1.208334 2.621363 3.588318 3.871244 9 H 4.209276 2.114206 1.100250 2.125226 3.487976 10 H 3.821638 3.432077 2.118408 1.096451 2.159518 11 H 3.432081 3.821610 3.272174 2.159515 1.096452 12 H 2.114201 4.209228 4.239175 3.487978 2.125222 13 H 2.242516 4.291124 4.577647 4.724933 4.587577 14 H 4.291013 2.242516 3.652874 4.587556 4.724859 15 S 3.204951 3.204898 4.249667 4.956498 4.956557 16 O 4.043645 3.723116 4.583287 5.460472 5.772639 17 O 3.723319 4.043691 5.210307 5.772810 5.460803 6 7 8 9 10 6 C 0.000000 7 C 2.621361 0.000000 8 C 3.865648 3.901653 0.000000 9 H 4.239181 4.600729 3.211263 0.000000 10 H 3.272185 4.618535 4.610670 2.453833 0.000000 11 H 2.118406 4.610679 4.618488 4.185057 2.535173 12 H 1.100251 3.211247 4.600626 5.301855 4.185065 13 H 3.652870 1.036567 4.466029 5.159621 5.407529 14 H 4.577519 4.465974 1.036568 4.195274 5.625122 15 S 4.249780 2.658089 2.658089 4.815630 5.927751 16 O 5.210254 3.263982 3.339144 4.852091 6.302584 17 O 4.583653 3.339164 3.263978 5.919596 6.810298 11 12 13 14 15 11 H 0.000000 12 H 2.453823 0.000000 13 H 5.625132 4.195247 0.000000 14 H 5.407464 5.159467 4.935369 0.000000 15 S 5.927854 4.815833 2.670724 2.670774 0.000000 16 O 6.810158 5.919659 2.927433 3.430044 1.410413 17 O 6.302995 4.852579 3.429895 2.927365 1.410413 16 17 16 O 0.000000 17 O 2.628775 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6235071 0.6582797 0.5636988 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 304.8069535421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000005 0.000000 0.000000 Rot= 1.000000 -0.000122 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125101775910 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.54D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.27D-03 Max=1.11D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.22D-03 Max=1.26D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.24D-04 Max=1.93D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.20D-05 Max=5.84D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.61D-05 Max=1.54D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.40D-06 Max=4.34D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.04D-06 Max=7.23D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.70D-07 Max=2.57D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=5.61D-08 Max=4.91D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.17D-08 Max=1.05D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.10D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001354013 0.001913927 -0.001313177 2 6 -0.001353609 -0.001913504 0.001313045 3 6 -0.000104681 -0.000532243 -0.000523099 4 6 0.001027321 0.000599934 -0.001101274 5 6 0.001027174 -0.000599975 0.001101580 6 6 -0.000105162 0.000532441 0.000523001 7 6 -0.002083919 0.001651857 -0.002284752 8 6 -0.002083857 -0.001651414 0.002284804 9 1 0.000020317 0.000037269 -0.000136616 10 1 0.000231662 0.000242110 -0.000220435 11 1 0.000231669 -0.000242131 0.000220481 12 1 0.000020255 -0.000037246 0.000136602 13 1 -0.000186341 0.000079710 -0.000209189 14 1 -0.000186356 -0.000079693 0.000209206 15 16 0.002821365 -0.000000796 0.000000001 16 8 0.001039202 0.000220806 -0.000226373 17 8 0.001038974 -0.000221053 0.000226194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821365 RMS 0.001050347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000116 at pt 69 Maximum DWI gradient std dev = 0.007763371 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 6.97566 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815103 1.524337 -0.497437 2 6 0 -0.815074 -1.524248 0.497569 3 6 0 -1.963842 -1.568747 -0.326065 4 6 0 -2.922185 -0.629121 -0.375592 5 6 0 -2.922245 0.629071 0.375532 6 6 0 -1.963941 1.568742 0.326104 7 6 0 0.157312 1.545987 -1.214178 8 6 0 0.157292 -1.545783 1.214380 9 1 0 -2.045233 -2.484228 -0.930519 10 1 0 -3.804992 -0.773184 -1.009593 11 1 0 -3.805114 0.773088 1.009457 12 1 0 -2.045433 2.484206 0.930571 13 1 0 0.940507 1.607804 -1.889943 14 1 0 0.940444 -1.607486 1.890206 15 16 0 1.979712 -0.000025 -0.000043 16 8 0 2.489852 -0.757609 -1.074378 17 8 0 2.490141 0.757469 1.074217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.206853 0.000000 3 C 3.303958 1.414221 0.000000 4 C 3.015298 2.450220 1.343046 0.000000 5 C 2.450229 3.015268 2.498235 1.465344 0.000000 6 C 1.414221 3.303919 3.204553 2.498241 1.343045 7 C 1.208213 3.647184 3.871641 3.862333 3.584910 8 C 3.647123 1.208213 2.621585 3.584893 3.862279 9 H 4.215373 2.115252 1.100043 2.125655 3.488201 10 H 3.805304 3.431507 2.118954 1.096384 2.159660 11 H 3.431511 3.805275 3.264674 2.159657 1.096385 12 H 2.115246 4.215326 4.244081 3.488203 2.125652 13 H 2.242367 4.311848 4.579458 4.713542 4.583792 14 H 4.311740 2.242368 3.653524 4.583770 4.713469 15 S 3.222122 3.222065 4.256618 4.956349 4.956410 16 O 4.057446 3.739157 4.588389 5.458476 5.771994 17 O 3.739361 4.057488 5.216325 5.772162 5.458807 6 7 8 9 10 6 C 0.000000 7 C 2.621583 0.000000 8 C 3.871553 3.931530 0.000000 9 H 4.244087 4.601554 3.214403 0.000000 10 H 3.264685 4.595678 4.608975 2.455743 0.000000 11 H 2.118951 4.608985 4.595630 4.179808 2.543132 12 H 1.100044 3.214388 4.601451 5.305562 4.179817 13 H 3.653520 1.036280 4.493925 5.155566 5.381810 14 H 4.579333 4.493872 1.036280 4.199933 5.623527 15 S 4.256736 2.680563 2.680561 4.820502 5.922817 16 O 5.216275 3.281286 3.361617 4.854782 6.295197 17 O 4.588756 3.361637 3.281281 5.924288 6.805429 11 12 13 14 15 11 H 0.000000 12 H 2.455733 0.000000 13 H 5.623539 4.199907 0.000000 14 H 5.381744 5.155415 4.962622 0.000000 15 S 5.922922 4.820710 2.690127 2.690177 0.000000 16 O 6.805292 5.924356 2.942923 3.451335 1.410096 17 O 6.295608 4.855274 3.451186 2.942858 1.410096 16 17 16 O 0.000000 17 O 2.629054 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6091026 0.6568674 0.5622299 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 304.4857528883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000010 0.000000 0.000000 Rot= 1.000000 -0.000120 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124552168557 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.56D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.27D-03 Max=1.11D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.21D-03 Max=1.26D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.24D-04 Max=1.89D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.23D-05 Max=5.90D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.58D-05 Max=1.48D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.27D-06 Max=4.22D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.01D-06 Max=7.04D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.64D-07 Max=2.46D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 32 RMS=5.50D-08 Max=4.88D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.05D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.08D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001208111 0.001668476 -0.001168926 2 6 -0.001207725 -0.001668105 0.001168822 3 6 -0.000068947 -0.000447905 -0.000453695 4 6 0.000928670 0.000537129 -0.000961219 5 6 0.000928523 -0.000537137 0.000961480 6 6 -0.000069403 0.000448109 0.000453619 7 6 -0.001882061 0.001488871 -0.002049694 8 6 -0.001881965 -0.001488523 0.002049731 9 1 0.000023350 0.000035784 -0.000117358 10 1 0.000215264 0.000215083 -0.000186315 11 1 0.000215268 -0.000215098 0.000186352 12 1 0.000023291 -0.000035759 0.000117345 13 1 -0.000171319 0.000079963 -0.000192237 14 1 -0.000171327 -0.000079953 0.000192251 15 16 0.002369902 -0.000000692 0.000000001 16 8 0.000978407 0.000246770 -0.000194450 17 8 0.000978184 -0.000247012 0.000194294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369902 RMS 0.000931665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 69 Maximum DWI gradient std dev = 0.008608465 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 7.24397 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822363 1.534416 -0.504677 2 6 0 -0.822332 -1.534325 0.504809 3 6 0 -1.964201 -1.571507 -0.328884 4 6 0 -2.916324 -0.625858 -0.381381 5 6 0 -2.916385 0.625808 0.381323 6 6 0 -1.964302 1.571502 0.328923 7 6 0 0.145853 1.555208 -1.226918 8 6 0 0.145834 -1.555002 1.227121 9 1 0 -2.043936 -2.482544 -0.939867 10 1 0 -3.793265 -0.758393 -1.025815 11 1 0 -3.793388 0.758296 1.025682 12 1 0 -2.044140 2.482524 0.939918 13 1 0 0.927986 1.613628 -1.903810 14 1 0 0.927923 -1.613309 1.904074 15 16 0 1.985003 -0.000027 -0.000043 16 8 0 2.494449 -0.756346 -1.075253 17 8 0 2.494737 0.756205 1.075092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.230516 0.000000 3 C 3.313827 1.414316 0.000000 4 C 3.011089 2.448560 1.342962 0.000000 5 C 2.448569 3.011059 2.497847 1.465737 0.000000 6 C 1.414316 3.313788 3.211108 2.497853 1.342961 7 C 1.208100 3.671712 3.877517 3.853428 3.581553 8 C 3.671653 1.208100 2.621768 3.581536 3.853374 9 H 4.221090 2.116253 1.099840 2.126088 3.488346 10 H 3.788775 3.430936 2.119515 1.096305 2.159853 11 H 3.430940 3.788745 3.257109 2.159850 1.096306 12 H 2.116248 4.221044 4.248696 3.488349 2.126084 13 H 2.242224 4.332974 4.581508 4.702319 4.580045 14 H 4.332870 2.242225 3.654070 4.580022 4.702246 15 S 3.238900 3.238839 4.263085 4.955814 4.955876 16 O 4.071166 3.755381 4.593594 5.456643 5.771402 17 O 3.755587 4.071204 5.222214 5.771568 5.456974 6 7 8 9 10 6 C 0.000000 7 C 2.621767 0.000000 8 C 3.877430 3.961781 0.000000 9 H 4.248701 4.602284 3.217338 0.000000 10 H 3.257120 4.572728 4.607256 2.457689 0.000000 11 H 2.119512 4.607266 4.572679 4.174567 2.551272 12 H 1.099841 3.217323 4.602183 5.309002 4.174576 13 H 3.654067 1.036015 4.522688 5.151712 5.356078 14 H 4.581385 4.522637 1.036016 4.204226 5.621810 15 S 4.263207 2.703044 2.703040 4.824781 5.917407 16 O 5.222169 3.298816 3.384490 4.857472 6.287909 17 O 4.593965 3.384511 3.298809 5.928669 6.800499 11 12 13 14 15 11 H 0.000000 12 H 2.457679 0.000000 13 H 5.621823 4.204201 0.000000 14 H 5.356012 5.151564 4.991303 0.000000 15 S 5.917514 4.824996 2.710257 2.710307 0.000000 16 O 6.800365 5.928743 2.959238 3.473440 1.409834 17 O 6.288320 4.857969 3.473290 2.959176 1.409834 16 17 16 O 0.000000 17 O 2.629030 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5949444 0.6554875 0.5607764 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 304.1685282087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000013 0.000000 0.000000 Rot= 1.000000 -0.000118 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124063088788 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.60D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.28D-03 Max=1.12D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.21D-03 Max=1.25D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.23D-04 Max=1.85D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.24D-05 Max=5.97D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.56D-05 Max=1.42D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.15D-06 Max=4.09D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=9.92D-07 Max=6.82D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.59D-07 Max=2.35D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=5.40D-08 Max=4.84D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.04D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=2.07D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067428 0.001449332 -0.001034013 2 6 -0.001067060 -0.001449004 0.001033933 3 6 -0.000038577 -0.000375124 -0.000387672 4 6 0.000831727 0.000473975 -0.000827473 5 6 0.000831581 -0.000473955 0.000827689 6 6 -0.000039007 0.000375331 0.000387617 7 6 -0.001694672 0.001345146 -0.001833947 8 6 -0.001694546 -0.001344882 0.001833969 9 1 0.000024972 0.000033673 -0.000099493 10 1 0.000197548 0.000188542 -0.000154821 11 1 0.000197551 -0.000188553 0.000154851 12 1 0.000024918 -0.000033648 0.000099483 13 1 -0.000157014 0.000079842 -0.000176309 14 1 -0.000157016 -0.000079839 0.000176319 15 16 0.001990127 -0.000000599 0.000000000 16 8 0.000908555 0.000265045 -0.000172169 17 8 0.000908339 -0.000265282 0.000172035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990127 RMS 0.000824239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000111 at pt 69 Maximum DWI gradient std dev = 0.009429256 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 7.51228 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829566 1.544275 -0.511886 2 6 0 -0.829533 -1.544181 0.512017 3 6 0 -1.964415 -1.574127 -0.331599 4 6 0 -2.910423 -0.622639 -0.386968 5 6 0 -2.910485 0.622589 0.386911 6 6 0 -1.964520 1.574125 0.331637 7 6 0 0.134277 1.564621 -1.239794 8 6 0 0.134258 -1.564413 1.239997 9 1 0 -2.042375 -2.480808 -0.948906 10 1 0 -3.781434 -0.743883 -1.041441 11 1 0 -3.781558 0.743785 1.041311 12 1 0 -2.042584 2.480790 0.948956 13 1 0 0.915088 1.620163 -1.918081 14 1 0 0.915025 -1.619845 1.918345 15 16 0 1.990018 -0.000028 -0.000043 16 8 0 2.499230 -0.754841 -1.076142 17 8 0 2.499517 0.754699 1.075980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.253757 0.000000 3 C 3.323374 1.414405 0.000000 4 C 3.006840 2.446941 1.342880 0.000000 5 C 2.446950 3.006810 2.497372 1.466111 0.000000 6 C 1.414405 3.323336 3.217355 2.497378 1.342880 7 C 1.207997 3.696271 3.883434 3.844687 3.578291 8 C 3.696213 1.207997 2.621915 3.578273 3.844632 9 H 4.226486 2.117204 1.099644 2.126517 3.488423 10 H 3.772217 3.430369 2.120080 1.096218 2.160089 11 H 3.430373 3.772187 3.249555 2.160086 1.096219 12 H 2.117199 4.226440 4.253032 3.488425 2.126513 13 H 2.242088 4.354555 4.583880 4.691376 4.576369 14 H 4.354454 2.242089 3.654519 4.576346 4.691303 15 S 3.255290 3.255224 4.269105 4.954966 4.955030 16 O 4.084752 3.771733 4.598880 5.454978 5.770862 17 O 3.771941 4.084785 5.227944 5.771025 5.455309 6 7 8 9 10 6 C 0.000000 7 C 2.621914 0.000000 8 C 3.883350 3.992520 0.000000 9 H 4.253038 4.603034 3.220063 0.000000 10 H 3.249566 4.549871 4.605527 2.459634 0.000000 11 H 2.120078 4.605537 4.549821 4.169379 2.559494 12 H 1.099644 3.220048 4.602935 5.312187 4.169388 13 H 3.654517 1.035773 4.552436 5.148189 5.330528 14 H 4.583760 4.552387 1.035773 4.208159 5.619997 15 S 4.269232 2.725598 2.725591 4.828541 5.911641 16 O 5.227904 3.316578 3.407785 4.860177 6.280769 17 O 4.599253 3.407806 3.316569 5.932744 6.795555 11 12 13 14 15 11 H 0.000000 12 H 2.459623 0.000000 13 H 5.620011 4.208135 0.000000 14 H 5.330462 5.148045 5.021535 0.000000 15 S 5.911749 4.828761 2.731183 2.731232 0.000000 16 O 6.795424 5.932824 2.976409 3.496412 1.409620 17 O 6.281180 4.860679 3.496261 2.976348 1.409620 16 17 16 O 0.000000 17 O 2.628753 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5809845 0.6541372 0.5593293 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 303.8541797991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000013 0.000000 0.000000 Rot= 1.000000 -0.000115 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123629473262 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.63D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.28D-03 Max=1.12D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.21D-03 Max=1.25D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.23D-04 Max=1.82D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.25D-05 Max=6.03D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.54D-05 Max=1.36D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=4.04D-06 Max=3.96D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=9.70D-07 Max=6.59D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.53D-07 Max=2.24D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=5.30D-08 Max=4.79D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.03D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.05D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000934282 0.001255097 -0.000910763 2 6 -0.000933935 -0.001254807 0.000910704 3 6 -0.000013928 -0.000313328 -0.000324633 4 6 0.000738195 0.000412184 -0.000702767 5 6 0.000738053 -0.000412140 0.000702946 6 6 -0.000014331 0.000313534 0.000324595 7 6 -0.001520320 0.001217921 -0.001634988 8 6 -0.001520169 -0.001217731 0.001634996 9 1 0.000025402 0.000031047 -0.000083061 10 1 0.000179182 0.000163141 -0.000126520 11 1 0.000179183 -0.000163148 0.000126544 12 1 0.000025353 -0.000031022 0.000083053 13 1 -0.000143315 0.000079331 -0.000161132 14 1 -0.000143312 -0.000079334 0.000161139 15 16 0.001675173 -0.000000517 -0.000000002 16 8 0.000831628 0.000276654 -0.000158117 17 8 0.000831422 -0.000276881 0.000158006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675173 RMS 0.000727311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 69 Maximum DWI gradient std dev = 0.010219149 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 7.78058 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836682 1.553926 -0.519058 2 6 0 -0.836646 -1.553830 0.519189 3 6 0 -1.964491 -1.576623 -0.334170 4 6 0 -2.904516 -0.619497 -0.392308 5 6 0 -2.904579 0.619447 0.392252 6 6 0 -1.964599 1.576622 0.334208 7 6 0 0.122597 1.574284 -1.252811 8 6 0 0.122580 -1.574075 1.253014 9 1 0 -2.040594 -2.479059 -0.957564 10 1 0 -3.769586 -0.729770 -1.056375 11 1 0 -3.769711 0.729671 1.056248 12 1 0 -2.040808 2.479043 0.957613 13 1 0 0.901831 1.627482 -1.932757 14 1 0 0.901768 -1.627165 1.933023 15 16 0 1.994807 -0.000030 -0.000043 16 8 0 2.504147 -0.753084 -1.077084 17 8 0 2.504433 0.752940 1.076922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.276600 0.000000 3 C 3.332638 1.414488 0.000000 4 C 3.002628 2.445382 1.342802 0.000000 5 C 2.445391 3.002598 2.496834 1.466464 0.000000 6 C 1.414488 3.332601 3.223304 2.496840 1.342802 7 C 1.207901 3.720918 3.889480 3.836217 3.575156 8 C 3.720862 1.207901 2.622027 3.575139 3.836163 9 H 4.231626 2.118098 1.099456 2.126934 3.488440 10 H 3.755782 3.429813 2.120639 1.096126 2.160357 11 H 3.429817 3.755753 3.242079 2.160354 1.096126 12 H 2.118093 4.231582 4.257107 3.488442 2.126930 13 H 2.241960 4.376653 4.586674 4.680831 4.572807 14 H 4.376557 2.241961 3.654882 4.572784 4.680761 15 S 3.271313 3.271242 4.274732 4.953886 4.953952 16 O 4.098149 3.788164 4.604223 5.453476 5.770365 17 O 3.788374 4.098178 5.233482 5.770524 5.453807 6 7 8 9 10 6 C 0.000000 7 C 2.622027 0.000000 8 C 3.889398 4.023845 0.000000 9 H 4.257112 4.603929 3.222573 0.000000 10 H 3.242089 4.527288 4.603812 2.461542 0.000000 11 H 2.120636 4.603823 4.527239 4.164281 2.567712 12 H 1.099457 3.222559 4.603833 5.315137 4.164289 13 H 3.654879 1.035549 4.583268 5.145148 5.305358 14 H 4.586558 4.583221 1.035550 4.211735 5.618128 15 S 4.274863 2.748284 2.748273 4.831863 5.905640 16 O 5.233447 3.334561 3.431508 4.862916 6.273811 17 O 4.604598 3.431531 3.334551 5.936516 6.790633 11 12 13 14 15 11 H 0.000000 12 H 2.461532 0.000000 13 H 5.618142 4.211712 0.000000 14 H 5.305292 5.145009 5.053413 0.000000 15 S 5.905750 4.832090 2.752958 2.753007 0.000000 16 O 6.790506 5.936603 2.994443 3.520282 1.409445 17 O 6.274221 4.863423 3.520132 2.994385 1.409445 16 17 16 O 0.000000 17 O 2.628279 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5671751 0.6528138 0.5578790 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 303.5416126719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000010 0.000000 0.000000 Rot= 1.000000 -0.000111 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123246396356 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.66D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.28D-03 Max=1.13D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.21D-03 Max=1.25D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.22D-04 Max=1.80D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.24D-05 Max=6.09D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.52D-05 Max=1.31D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.94D-06 Max=3.82D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=9.48D-07 Max=6.55D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.47D-07 Max=2.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=5.20D-08 Max=4.72D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.09D-08 Max=1.03D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.03D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810610 0.001084394 -0.000800589 2 6 -0.000810282 -0.001084139 0.000800548 3 6 0.000004868 -0.000261808 -0.000264539 4 6 0.000649618 0.000353202 -0.000589006 5 6 0.000649481 -0.000353141 0.000589155 6 6 0.000004493 0.000262012 0.000264514 7 6 -0.001358134 0.001104880 -0.001451147 8 6 -0.001357965 -0.001104752 0.001451144 9 1 0.000024847 0.000028012 -0.000068100 10 1 0.000160803 0.000139403 -0.000101713 11 1 0.000160803 -0.000139407 0.000101732 12 1 0.000024802 -0.000027987 0.000068094 13 1 -0.000130167 0.000078394 -0.000146534 14 1 -0.000130160 -0.000078401 0.000146538 15 16 0.001417509 -0.000000445 -0.000000005 16 8 0.000750144 0.000282627 -0.000150852 17 8 0.000749949 -0.000282843 0.000150764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451147 RMS 0.000640236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000107 at pt 69 Maximum DWI gradient std dev = 0.010978029 at pt 36 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 8.04889 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843687 1.563389 -0.526202 2 6 0 -0.843648 -1.563290 0.526333 3 6 0 -1.964443 -1.579015 -0.336548 4 6 0 -2.898634 -0.616463 -0.397361 5 6 0 -2.898699 0.616414 0.397307 6 6 0 -1.964554 1.579017 0.336585 7 6 0 0.110842 1.584255 -1.265964 8 6 0 0.110826 -1.584046 1.266167 9 1 0 -2.038647 -2.477347 -0.965758 10 1 0 -3.757797 -0.716156 -1.070550 11 1 0 -3.757924 0.716057 1.070424 12 1 0 -2.038866 2.477334 0.965806 13 1 0 0.888253 1.635657 -1.947820 14 1 0 0.888190 -1.635341 1.948086 15 16 0 1.999425 -0.000031 -0.000043 16 8 0 2.509149 -0.751064 -1.078125 17 8 0 2.509433 0.750919 1.077962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.299084 0.000000 3 C 3.341671 1.414563 0.000000 4 C 2.998527 2.443903 1.342728 0.000000 5 C 2.443911 2.998498 2.496254 1.466793 0.000000 6 C 1.414563 3.341635 3.228974 2.496260 1.342728 7 C 1.207811 3.745721 3.895754 3.828130 3.572187 8 C 3.745668 1.207811 2.622110 3.572170 3.828078 9 H 4.236589 2.118928 1.099278 2.127332 3.488408 10 H 3.739609 3.429276 2.121180 1.096030 2.160647 11 H 3.429280 3.739580 3.234733 2.160644 1.096031 12 H 2.118923 4.236546 4.260942 3.488410 2.127329 13 H 2.241838 4.399339 4.590010 4.670812 4.569407 14 H 4.399247 2.241839 3.655166 4.569385 4.670744 15 S 3.287007 3.286932 4.280032 4.952660 4.952728 16 O 4.111304 3.804635 4.609605 5.452126 5.769897 17 O 3.804848 4.111328 5.238797 5.770052 5.452456 6 7 8 9 10 6 C 0.000000 7 C 2.622110 0.000000 8 C 3.895676 4.055838 0.000000 9 H 4.260948 4.605110 3.224859 0.000000 10 H 3.234744 4.505158 4.602144 2.463382 0.000000 11 H 2.121178 4.602154 4.505110 4.159300 2.575849 12 H 1.099279 3.224846 4.605018 5.317876 4.159308 13 H 3.655164 1.035345 4.615257 5.142762 5.280758 14 H 4.589900 4.615213 1.035345 4.214955 5.616250 15 S 4.280168 2.771149 2.771136 4.834846 5.899528 16 O 5.238768 3.352742 3.455650 4.865710 6.267048 17 O 4.609983 3.455674 3.352729 5.939994 6.785764 11 12 13 14 15 11 H 0.000000 12 H 2.463372 0.000000 13 H 5.616264 4.214933 0.000000 14 H 5.280695 5.142628 5.086995 0.000000 15 S 5.899640 4.835080 2.775611 2.775660 0.000000 16 O 6.785640 5.940088 3.013323 3.545054 1.409301 17 O 6.267459 4.866221 3.544904 3.013267 1.409301 16 17 16 O 0.000000 17 O 2.627672 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5534689 0.6515145 0.5564151 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 303.2297505810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000005 0.000000 0.000000 Rot= 1.000000 -0.000106 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122909046539 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.69D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.29D-03 Max=1.13D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.21D-03 Max=1.25D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.22D-04 Max=1.78D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.24D-05 Max=6.14D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.50D-05 Max=1.25D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.83D-06 Max=3.68D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=9.27D-07 Max=6.50D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.41D-07 Max=2.02D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=4.65D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=1.02D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.01D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697879 0.000935845 -0.000704007 2 6 -0.000697575 -0.000935622 0.000703980 3 6 0.000017936 -0.000219773 -0.000207688 4 6 0.000567330 0.000298139 -0.000487314 5 6 0.000567198 -0.000298066 0.000487437 6 6 0.000017587 0.000219971 0.000207674 7 6 -0.001207745 0.001004089 -0.001281558 8 6 -0.001207562 -0.001004011 0.001281543 9 1 0.000023499 0.000024673 -0.000054644 10 1 0.000142972 0.000117706 -0.000080474 11 1 0.000142970 -0.000117708 0.000080488 12 1 0.000023457 -0.000024649 0.000054639 13 1 -0.000117585 0.000076999 -0.000132449 14 1 -0.000117576 -0.000077009 0.000132451 15 16 0.001209136 -0.000000380 -0.000000010 16 8 0.000667010 0.000284126 -0.000148752 17 8 0.000666828 -0.000284330 0.000148685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281558 RMS 0.000562481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000104 at pt 69 Maximum DWI gradient std dev = 0.011710755 at pt 36 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 8.31720 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850565 1.572687 -0.533336 2 6 0 -0.850524 -1.572586 0.533466 3 6 0 -1.964291 -1.581331 -0.338673 4 6 0 -2.892807 -0.613567 -0.402096 5 6 0 -2.892873 0.613518 0.402042 6 6 0 -1.964406 1.581335 0.338711 7 6 0 0.099047 1.594589 -1.279234 8 6 0 0.099034 -1.594378 1.279437 9 1 0 -2.036598 -2.475728 -0.973397 10 1 0 -3.746136 -0.703129 -1.083918 11 1 0 -3.746264 0.703029 1.083794 12 1 0 -2.036822 2.475717 0.973444 13 1 0 0.874411 1.644754 -1.963225 14 1 0 0.874350 -1.644439 1.963490 15 16 0 2.003930 -0.000033 -0.000043 16 8 0 2.514179 -0.748769 -1.079311 17 8 0 2.514462 0.748622 1.079148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.321266 0.000000 3 C 3.350539 1.414631 0.000000 4 C 2.994608 2.442522 1.342658 0.000000 5 C 2.442531 2.994581 2.495653 1.467097 0.000000 6 C 1.414631 3.350504 3.234394 2.495659 1.342658 7 C 1.207728 3.770751 3.902369 3.820538 3.569422 8 C 3.770701 1.207728 2.622167 3.569405 3.820488 9 H 4.241461 2.119687 1.099113 2.127704 3.488335 10 H 3.723816 3.428769 2.121697 1.095935 2.160948 11 H 3.428773 3.723788 3.227560 2.160945 1.095936 12 H 2.119683 4.241420 4.264569 3.488337 2.127701 13 H 2.241722 4.422685 4.594020 4.661444 4.566219 14 H 4.422598 2.241723 3.655383 4.566198 4.661379 15 S 3.302422 3.302342 4.285085 4.951374 4.951444 16 O 4.124167 3.821119 4.615019 5.450908 5.769440 17 O 3.821334 4.124185 5.243866 5.769592 5.451238 6 7 8 9 10 6 C 0.000000 7 C 2.622167 0.000000 8 C 3.902294 4.088558 0.000000 9 H 4.264575 4.606734 3.226912 0.000000 10 H 3.227570 4.483646 4.600555 2.465125 0.000000 11 H 2.121695 4.600565 4.483600 4.154455 2.583846 12 H 1.099114 3.226899 4.606646 5.320433 4.154462 13 H 3.655381 1.035157 4.648445 5.141216 5.256918 14 H 4.593916 4.648404 1.035157 4.217816 5.614415 15 S 4.285227 2.794231 2.794215 4.837598 5.893419 16 O 5.243843 3.371077 3.480183 4.868591 6.260483 17 O 4.615400 3.480209 3.371062 5.943191 6.780967 11 12 13 14 15 11 H 0.000000 12 H 2.465116 0.000000 13 H 5.614429 4.217795 0.000000 14 H 5.256857 5.141090 5.122293 0.000000 15 S 5.893533 4.837839 2.799146 2.799194 0.000000 16 O 6.780847 5.943292 3.033001 3.570701 1.409177 17 O 6.260894 4.869108 3.570553 3.032948 1.409177 16 17 16 O 0.000000 17 O 2.626999 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5398211 0.6502367 0.5549265 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.9175602242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000102 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122612713196 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.72D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.29D-03 Max=1.14D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.20D-03 Max=1.26D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.21D-04 Max=1.77D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.22D-05 Max=6.19D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.48D-05 Max=1.19D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.74D-06 Max=3.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=9.06D-07 Max=6.44D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.36D-07 Max=1.95D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=5.02D-08 Max=4.57D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.02D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.80D-09 Max=1.99D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597049 0.000808015 -0.000620732 2 6 -0.000596766 -0.000807817 0.000620714 3 6 0.000025647 -0.000186315 -0.000154639 4 6 0.000492381 0.000247773 -0.000398118 5 6 0.000492258 -0.000247694 0.000398221 6 6 0.000025325 0.000186505 0.000154631 7 6 -0.001069190 0.000913957 -0.001126003 8 6 -0.001069000 -0.000913920 0.001125980 9 1 0.000021536 0.000021134 -0.000042724 10 1 0.000126140 0.000098285 -0.000062696 11 1 0.000126138 -0.000098285 0.000062707 12 1 0.000021497 -0.000021110 0.000042720 13 1 -0.000105631 0.000075123 -0.000118926 14 1 -0.000105621 -0.000075136 0.000118926 15 16 0.001041799 -0.000000324 -0.000000015 16 8 0.000585352 0.000282347 -0.000150148 17 8 0.000585184 -0.000282538 0.000150102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126003 RMS 0.000493595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 69 Maximum DWI gradient std dev = 0.012423624 at pt 36 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 8.58550 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857307 1.581850 -0.540485 2 6 0 -0.857262 -1.581747 0.540615 3 6 0 -1.964067 -1.583605 -0.340482 4 6 0 -2.887059 -0.610835 -0.406482 5 6 0 -2.887127 0.610788 0.406430 6 6 0 -1.964185 1.583611 0.340520 7 6 0 0.087260 1.605329 -1.292590 8 6 0 0.087249 -1.605119 1.292793 9 1 0 -2.034520 -2.474268 -0.980383 10 1 0 -3.734657 -0.690761 -1.096455 11 1 0 -3.734787 0.690661 1.096333 12 1 0 -2.034749 2.474260 0.980429 13 1 0 0.860382 1.654822 -1.978903 14 1 0 0.860323 -1.654509 1.979169 15 16 0 2.008377 -0.000034 -0.000043 16 8 0 2.519185 -0.746183 -1.080692 17 8 0 2.519467 0.746034 1.080528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.343221 0.000000 3 C 3.359319 1.414692 0.000000 4 C 2.990940 2.441258 1.342592 0.000000 5 C 2.441266 2.990914 2.495050 1.467375 0.000000 6 C 1.414692 3.359287 3.239602 2.495056 1.342591 7 C 1.207650 3.796080 3.909444 3.813548 3.566898 8 C 3.796033 1.207650 2.622203 3.566882 3.813501 9 H 4.246343 2.120369 1.098962 2.128043 3.488231 10 H 3.708505 3.428302 2.122182 1.095843 2.161250 11 H 3.428306 3.708479 3.220586 2.161247 1.095844 12 H 2.120364 4.246305 4.268028 3.488233 2.128039 13 H 2.241612 4.446757 4.598841 4.652851 4.563293 14 H 4.446676 2.241613 3.655542 4.563273 4.652790 15 S 3.317616 3.317531 4.289977 4.950108 4.950180 16 O 4.136697 3.837603 4.620469 5.449804 5.768979 17 O 3.837821 4.136710 5.248672 5.769127 5.450134 6 7 8 9 10 6 C 0.000000 7 C 2.622202 0.000000 8 C 3.909374 4.122036 0.000000 9 H 4.268033 4.608962 3.228723 0.000000 10 H 3.220596 4.462908 4.599078 2.466746 0.000000 11 H 2.122179 4.599088 4.462865 4.149751 2.591649 12 H 1.098962 3.228711 4.608880 5.322847 4.149758 13 H 3.655540 1.034985 4.682835 5.140708 5.234010 14 H 4.598743 4.682796 1.034985 4.220316 5.612674 15 S 4.290124 2.817545 2.817526 4.840239 5.887415 16 O 5.248656 3.389509 3.505070 4.871609 6.254108 17 O 4.620853 3.505097 3.389493 5.946133 6.776260 11 12 13 14 15 11 H 0.000000 12 H 2.466736 0.000000 13 H 5.612687 4.220297 0.000000 14 H 5.233952 5.140589 5.159264 0.000000 15 S 5.887532 4.840488 2.823531 2.823579 0.000000 16 O 6.776144 5.946241 3.053397 3.597170 1.409065 17 O 6.254519 4.872131 3.597023 3.053346 1.409065 16 17 16 O 0.000000 17 O 2.626324 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5261923 0.6489780 0.5534020 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.6040903100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 -0.000096 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122352787369 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.75D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.29D-03 Max=1.14D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.20D-03 Max=1.27D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.21D-04 Max=1.76D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.21D-05 Max=6.23D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.46D-05 Max=1.14D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.65D-06 Max=3.39D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=8.89D-07 Max=6.36D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.30D-07 Max=1.96D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=4.93D-08 Max=4.47D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.01D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.77D-09 Max=1.97D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508585 0.000699330 -0.000549881 2 6 -0.000508323 -0.000699158 0.000549867 3 6 0.000028637 -0.000160387 -0.000106097 4 6 0.000425520 0.000202592 -0.000321324 5 6 0.000425407 -0.000202509 0.000321413 6 6 0.000028341 0.000160566 0.000106094 7 6 -0.000942766 0.000833182 -0.000984781 8 6 -0.000942577 -0.000833174 0.000984752 9 1 0.000019130 0.000017499 -0.000032357 10 1 0.000110635 0.000081238 -0.000048137 11 1 0.000110632 -0.000081237 0.000048146 12 1 0.000019095 -0.000017476 0.000032354 13 1 -0.000094429 0.000072769 -0.000106033 14 1 -0.000094417 -0.000072783 0.000106031 15 16 0.000907459 -0.000000273 -0.000000022 16 8 0.000508199 0.000278470 -0.000153392 17 8 0.000508045 -0.000278652 0.000153367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984781 RMS 0.000433179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000097 at pt 69 Maximum DWI gradient std dev = 0.013117456 at pt 36 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 8.85380 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863908 1.590912 -0.547678 2 6 0 -0.863859 -1.590807 0.547807 3 6 0 -1.963805 -1.585878 -0.341909 4 6 0 -2.881415 -0.608294 -0.410499 5 6 0 -2.881484 0.608247 0.410447 6 6 0 -1.963927 1.585886 0.341946 7 6 0 0.075534 1.616511 -1.305990 8 6 0 0.075526 -1.616300 1.306192 9 1 0 -2.032496 -2.473035 -0.986619 10 1 0 -3.723406 -0.679110 -1.108150 11 1 0 -3.723538 0.679010 1.108029 12 1 0 -2.032730 2.473031 0.986664 13 1 0 0.846256 1.665886 -1.994770 14 1 0 0.846199 -1.665577 1.995036 15 16 0 2.012814 -0.000035 -0.000043 16 8 0 2.524124 -0.743286 -1.082309 17 8 0 2.524404 0.743136 1.082145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.365029 0.000000 3 C 3.368102 1.414744 0.000000 4 C 2.987585 2.440125 1.342528 0.000000 5 C 2.440133 2.987560 2.494466 1.467626 0.000000 6 C 1.414744 3.368072 3.244649 2.494471 1.342528 7 C 1.207577 3.821768 3.917097 3.807257 3.564647 8 C 3.821724 1.207577 2.622220 3.564632 3.807214 9 H 4.251345 2.120968 1.098826 2.128341 3.488105 10 H 3.693760 3.427885 2.122628 1.095756 2.161541 11 H 3.427888 3.693735 3.213829 2.161539 1.095757 12 H 2.120964 4.251309 4.271369 3.488107 2.128338 13 H 2.241507 4.471604 4.604603 4.645142 4.560671 14 H 4.471529 2.241508 3.655651 4.560652 4.645085 15 S 3.332648 3.332558 4.294795 4.948932 4.949006 16 O 4.148864 3.854089 4.625977 5.448798 5.768498 17 O 3.854310 4.148871 5.253214 5.768642 5.449128 6 7 8 9 10 6 C 0.000000 7 C 2.622219 0.000000 8 C 3.917032 4.156267 0.000000 9 H 4.271374 4.611960 3.230284 0.000000 10 H 3.213838 4.443080 4.597745 2.468221 0.000000 11 H 2.122625 4.597754 4.443040 4.145186 2.599219 12 H 1.098826 3.230274 4.611883 5.325168 4.145193 13 H 3.655649 1.034828 4.718381 5.141425 5.212189 14 H 4.604511 4.718346 1.034828 4.222456 5.611075 15 S 4.294947 2.841086 2.841064 4.842891 5.881604 16 O 5.253204 3.407971 3.530259 4.874831 6.247913 17 O 4.626364 3.530288 3.407952 5.948855 6.771655 11 12 13 14 15 11 H 0.000000 12 H 2.468212 0.000000 13 H 5.611088 4.222439 0.000000 14 H 5.212136 5.141315 5.197807 0.000000 15 S 5.881723 4.843147 2.848699 2.848747 0.000000 16 O 6.771543 5.948972 3.074400 3.624377 1.408957 17 O 6.248325 4.875359 3.624232 3.074351 1.408957 16 17 16 O 0.000000 17 O 2.625703 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5125526 0.6477362 0.5518304 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.2885319760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000017 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122124782284 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.78D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.29D-03 Max=1.15D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.20D-03 Max=1.28D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.20D-04 Max=1.75D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.20D-05 Max=6.28D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.45D-05 Max=1.09D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.57D-06 Max=3.25D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=8.71D-07 Max=6.27D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.24D-07 Max=1.95D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=4.84D-08 Max=4.37D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.03D-08 Max=1.00D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.73D-09 Max=1.94D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432483 0.000608016 -0.000490178 2 6 -0.000432241 -0.000607864 0.000490170 3 6 0.000027733 -0.000140789 -0.000062806 4 6 0.000367103 0.000162830 -0.000256415 5 6 0.000366999 -0.000162748 0.000256494 6 6 0.000027465 0.000140953 0.000062806 7 6 -0.000828883 0.000760727 -0.000858362 8 6 -0.000828698 -0.000760736 0.000858326 9 1 0.000016454 0.000013887 -0.000023544 10 1 0.000096670 0.000066561 -0.000036481 11 1 0.000096667 -0.000066558 0.000036488 12 1 0.000016423 -0.000013865 0.000023541 13 1 -0.000084096 0.000069972 -0.000093944 14 1 -0.000084083 -0.000069985 0.000093941 15 16 0.000798849 -0.000000231 -0.000000024 16 8 0.000438131 0.000273564 -0.000157022 17 8 0.000437990 -0.000273733 0.000157011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858362 RMS 0.000380821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.013787250 at pt 36 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 9.12210 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870370 1.599906 -0.554941 2 6 0 -0.870318 -1.599799 0.555070 3 6 0 -1.963548 -1.588192 -0.342893 4 6 0 -2.875891 -0.605964 -0.414128 5 6 0 -2.875962 0.605918 0.414078 6 6 0 -1.963674 1.588204 0.342931 7 6 0 0.063926 1.628145 -1.319384 8 6 0 0.063921 -1.627934 1.319586 9 1 0 -2.030614 -2.472102 -0.992018 10 1 0 -3.712416 -0.668216 -1.119010 11 1 0 -3.712551 0.668116 1.118890 12 1 0 -2.030853 2.472100 0.992062 13 1 0 0.832130 1.677942 -2.010727 14 1 0 0.832076 -1.677635 2.010992 15 16 0 2.017275 -0.000037 -0.000043 16 8 0 2.528964 -0.740058 -1.084200 17 8 0 2.529243 0.739906 1.084035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.386773 0.000000 3 C 3.376977 1.414788 0.000000 4 C 2.984595 2.439134 1.342467 0.000000 5 C 2.439141 2.984573 2.493918 1.467850 0.000000 6 C 1.414788 3.376949 3.249592 2.493923 1.342466 7 C 1.207509 3.847857 3.925431 3.801743 3.562692 8 C 3.847818 1.207509 2.622222 3.562679 3.801704 9 H 4.256577 2.121481 1.098707 2.128596 3.487969 10 H 3.679644 3.427523 2.123029 1.095677 2.161812 11 H 3.427526 3.679622 3.207296 2.161810 1.095678 12 H 2.121477 4.256544 4.274648 3.487971 2.128593 13 H 2.241408 4.497247 4.611412 4.638402 4.558384 14 H 4.497178 2.241408 3.655720 4.558366 4.638350 15 S 3.347569 3.347474 4.299621 4.947898 4.947974 16 O 4.160651 3.870592 4.631580 5.447884 5.767991 17 O 3.870815 4.160653 5.257503 5.768131 5.448214 6 7 8 9 10 6 C 0.000000 7 C 2.622221 0.000000 8 C 3.925371 4.191207 0.000000 9 H 4.274652 4.615873 3.231595 0.000000 10 H 3.207305 4.424272 4.596578 2.469532 0.000000 11 H 2.123027 4.596587 4.424235 4.140750 2.606526 12 H 1.098707 3.231585 4.615803 5.327448 4.140757 13 H 3.655719 1.034685 4.754992 5.143533 5.191582 14 H 4.611328 4.754960 1.034686 4.224244 5.609657 15 S 4.299778 2.864823 2.864798 4.845671 5.876046 16 O 5.257499 3.426385 3.555693 4.878342 6.241891 17 O 4.631970 3.555725 3.426363 5.951410 6.767165 11 12 13 14 15 11 H 0.000000 12 H 2.469524 0.000000 13 H 5.609668 4.224229 0.000000 14 H 5.191534 5.143431 5.237760 0.000000 15 S 5.876168 4.845935 2.874549 2.874596 0.000000 16 O 6.767058 5.951534 3.095872 3.652218 1.408848 17 O 6.242304 4.878876 3.652076 3.095824 1.408848 16 17 16 O 0.000000 17 O 2.625173 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988854 0.6465093 0.5502021 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 301.9703019658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000025 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121924377906 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.81D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.30D-03 Max=1.15D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.20D-03 Max=1.29D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.20D-04 Max=1.75D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.19D-05 Max=6.33D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.44D-05 Max=1.08D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.49D-06 Max=3.11D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=8.54D-07 Max=6.17D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=2.19D-07 Max=1.94D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=4.75D-08 Max=4.25D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=9.92D-08 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=1.70D-09 Max=1.91D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368320 0.000532091 -0.000440183 2 6 -0.000368099 -0.000531960 0.000440175 3 6 0.000023936 -0.000126208 -0.000025411 4 6 0.000317108 0.000128534 -0.000202590 5 6 0.000317017 -0.000128454 0.000202659 6 6 0.000023695 0.000126355 0.000025413 7 6 -0.000727901 0.000695758 -0.000747169 8 6 -0.000727724 -0.000695774 0.000747130 9 1 0.000013682 0.000010433 -0.000016251 10 1 0.000084354 0.000054163 -0.000027361 11 1 0.000084352 -0.000054160 0.000027368 12 1 0.000013653 -0.000010413 0.000016248 13 1 -0.000074751 0.000066803 -0.000082826 14 1 -0.000074738 -0.000066815 0.000082821 15 16 0.000709991 -0.000000190 -0.000000029 16 8 0.000376937 0.000268462 -0.000159903 17 8 0.000376809 -0.000268625 0.000159908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747169 RMS 0.000336050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 35 Maximum DWI gradient std dev = 0.014416281 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 9.39039 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876699 1.608861 -0.562295 2 6 0 -0.876644 -1.608752 0.562424 3 6 0 -1.963336 -1.590588 -0.343390 4 6 0 -2.870501 -0.603859 -0.417364 5 6 0 -2.870574 0.603814 0.417315 6 6 0 -1.963465 1.590602 0.343428 7 6 0 0.052486 1.640221 -1.332721 8 6 0 0.052484 -1.640010 1.332923 9 1 0 -2.028954 -2.471527 -0.996516 10 1 0 -3.701710 -0.658098 -1.129056 11 1 0 -3.701846 0.657998 1.128938 12 1 0 -2.029199 2.471529 0.996559 13 1 0 0.818097 1.690941 -2.026676 14 1 0 0.818045 -1.690637 2.026940 15 16 0 2.021783 -0.000038 -0.000044 16 8 0 2.533694 -0.736477 -1.086384 17 8 0 2.533970 0.736323 1.086220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.408522 0.000000 3 C 3.386026 1.414824 0.000000 4 C 2.982010 2.438290 1.342407 0.000000 5 C 2.438296 2.981989 2.493423 1.468048 0.000000 6 C 1.414824 3.386001 3.254488 2.493427 1.342406 7 C 1.207445 3.874361 3.934518 3.797055 3.561045 8 C 3.874325 1.207445 2.622212 3.561033 3.797019 9 H 4.262136 2.121908 1.098605 2.128803 3.487831 10 H 3.666198 3.427221 2.123383 1.095608 2.162053 11 H 3.427224 3.666178 3.200986 2.162051 1.095608 12 H 2.121904 4.262106 4.277920 3.487833 2.128801 13 H 2.241313 4.523666 4.619335 4.632683 4.556449 14 H 4.523604 2.241314 3.655757 4.556433 4.632636 15 S 3.362422 3.362322 4.304521 4.947039 4.947118 16 O 4.172057 3.887137 4.637328 5.447063 5.767460 17 O 3.887363 4.172053 5.261564 5.767596 5.447393 6 7 8 9 10 6 C 0.000000 7 C 2.622212 0.000000 8 C 3.934464 4.226768 0.000000 9 H 4.277924 4.620811 3.232660 0.000000 10 H 3.200994 4.406556 4.595592 2.470669 0.000000 11 H 2.123381 4.595599 4.406523 4.136429 2.613550 12 H 1.098605 3.232651 4.620747 5.329742 4.136436 13 H 3.655756 1.034556 4.792526 5.147142 5.172269 14 H 4.619258 4.792496 1.034557 4.225693 5.608444 15 S 4.304684 2.888703 2.888675 4.848678 5.870782 16 O 5.261568 3.444672 3.581315 4.882236 6.236042 17 O 4.637721 3.581350 3.444647 5.953853 6.762808 11 12 13 14 15 11 H 0.000000 12 H 2.470661 0.000000 13 H 5.608454 4.225679 0.000000 14 H 5.172225 5.147049 5.278909 0.000000 15 S 5.870906 4.848950 2.900949 2.900996 0.000000 16 O 6.762704 5.953986 3.117657 3.680579 1.408734 17 O 6.236455 4.882775 3.680440 3.117610 1.408734 16 17 16 O 0.000000 17 O 2.624756 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4851916 0.6452954 0.5485097 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 301.6491271672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000034 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121747487747 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.83D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.31D-03 Max=1.16D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.20D-03 Max=1.31D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.19D-04 Max=1.75D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.19D-05 Max=6.37D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.42D-05 Max=1.08D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.42D-06 Max=2.97D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=8.38D-07 Max=6.09D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=2.13D-07 Max=1.92D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=4.66D-08 Max=4.13D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.83D-08 NDo= 54 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 -0.000315306 0.000469435 -0.000398441 2 6 -0.000315102 -0.000469314 0.000398432 3 6 0.000018311 -0.000115312 0.000005678 4 6 0.000275163 0.000099602 -0.000158842 5 6 0.000275085 -0.000099530 0.000158910 6 6 0.000018097 0.000115445 -0.000005677 7 6 -0.000640006 0.000637596 -0.000651314 8 6 -0.000639842 -0.000637619 0.000651270 9 1 0.000010981 0.000007274 -0.000010399 10 1 0.000073708 0.000043890 -0.000020390 11 1 0.000073707 -0.000043886 0.000020395 12 1 0.000010957 -0.000007256 0.000010398 13 1 -0.000066490 0.000063366 -0.000072828 14 1 -0.000066477 -0.000063377 0.000072823 15 16 0.000636486 -0.000000166 -0.000000025 16 8 0.000325422 0.000263723 -0.000161347 17 8 0.000325306 -0.000263869 0.000161356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651314 RMS 0.000298296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 37 Maximum DWI gradient std dev = 0.014986002 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 9.65867 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882908 1.617797 -0.569751 2 6 0 -0.882849 -1.617685 0.569880 3 6 0 -1.963203 -1.593095 -0.343377 4 6 0 -2.865253 -0.601985 -0.420211 5 6 0 -2.865327 0.601941 0.420164 6 6 0 -1.963336 1.593112 0.343415 7 6 0 0.041253 1.652700 -1.345954 8 6 0 0.041255 -1.652489 1.346155 9 1 0 -2.027581 -2.471351 -1.000087 10 1 0 -3.691296 -0.648751 -1.138330 11 1 0 -3.691434 0.648650 1.138213 12 1 0 -2.027832 2.471356 1.000129 13 1 0 0.804231 1.704797 -2.042529 14 1 0 0.804183 -1.704496 2.042793 15 16 0 2.026343 -0.000039 -0.000044 16 8 0 2.538315 -0.732528 -1.088869 17 8 0 2.538590 0.732371 1.088706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.430321 0.000000 3 C 3.395307 1.414852 0.000000 4 C 2.979846 2.437592 1.342348 0.000000 5 C 2.437597 2.979828 2.492992 1.468220 0.000000 6 C 1.414852 3.395284 3.259386 2.492996 1.342347 7 C 1.207386 3.901256 3.944386 3.793201 3.559701 8 C 3.901224 1.207386 2.622193 3.559690 3.793169 9 H 4.268090 2.122252 1.098520 2.128962 3.487701 10 H 3.653432 3.426980 2.123686 1.095549 2.162258 11 H 3.426982 3.653413 3.194889 2.162256 1.095550 12 H 2.122249 4.268063 4.281232 3.487702 2.128960 13 H 2.241223 4.550803 4.628380 4.627988 4.554866 14 H 4.550746 2.241224 3.655768 4.554852 4.627946 15 S 3.377233 3.377127 4.309545 4.946371 4.946452 16 O 4.183094 3.903757 4.643274 5.446347 5.766917 17 O 3.903986 4.183084 5.265434 5.767049 5.446676 6 7 8 9 10 6 C 0.000000 7 C 2.622192 0.000000 8 C 3.944337 4.262830 0.000000 9 H 4.281236 4.626823 3.233491 0.000000 10 H 3.194896 4.389955 4.594789 2.471625 0.000000 11 H 2.123684 4.594796 4.389926 4.132208 2.620286 12 H 1.098520 3.233484 4.626765 5.332093 4.132214 13 H 3.655767 1.034441 4.830806 5.152286 5.154273 14 H 4.628311 4.830779 1.034441 4.226828 5.607448 15 S 4.309713 2.912662 2.912631 4.851986 5.865827 16 O 5.265444 3.462762 3.607074 4.886593 6.230371 17 O 4.643670 3.607113 3.462734 5.956241 6.758600 11 12 13 14 15 11 H 0.000000 12 H 2.471619 0.000000 13 H 5.607457 4.226815 0.000000 14 H 5.154235 5.152203 5.321009 0.000000 15 S 5.865953 4.852265 2.927758 2.927803 0.000000 16 O 6.758500 5.956382 3.139596 3.709346 1.408615 17 O 6.230784 4.887139 3.709210 3.139550 1.408615 16 17 16 O 0.000000 17 O 2.624455 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4714900 0.6440922 0.5467495 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 301.3250999927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000043 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121590337414 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.86D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.32D-03 Max=1.17D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.33D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.18D-04 Max=1.76D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.18D-05 Max=6.42D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.41D-05 Max=1.09D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.35D-06 Max=2.83D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=8.22D-07 Max=6.02D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=2.08D-07 Max=1.89D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=3.99D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=9.83D-09 Max=9.74D-08 NDo= 54 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 -0.000272341 0.000417910 -0.000363596 2 6 -0.000272155 -0.000417805 0.000363589 3 6 0.000011890 -0.000106892 0.000030383 4 6 0.000240597 0.000075790 -0.000124041 5 6 0.000240530 -0.000075722 0.000124102 6 6 0.000011704 0.000107005 -0.000030379 7 6 -0.000565097 0.000585675 -0.000570403 8 6 -0.000564947 -0.000585694 0.000570357 9 1 0.000008503 0.000004526 -0.000005861 10 1 0.000064684 0.000035542 -0.000015172 11 1 0.000064684 -0.000035539 0.000015177 12 1 0.000008482 -0.000004511 0.000005859 13 1 -0.000059373 0.000059786 -0.000064054 14 1 -0.000059361 -0.000059793 0.000064048 15 16 0.000575446 -0.000000135 -0.000000029 16 8 0.000283430 0.000259578 -0.000161105 17 8 0.000283326 -0.000259720 0.000161125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585694 RMS 0.000266884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 43 Maximum DWI gradient std dev = 0.015479131 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 9.92696 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889011 1.626720 -0.577311 2 6 0 -0.888948 -1.626606 0.577439 3 6 0 -1.963174 -1.595728 -0.342861 4 6 0 -2.860148 -0.600336 -0.422692 5 6 0 -2.860224 0.600294 0.422645 6 6 0 -1.963311 1.595747 0.342898 7 6 0 0.030245 1.665518 -1.359048 8 6 0 0.030251 -1.665308 1.359248 9 1 0 -2.026531 -2.471586 -1.002751 10 1 0 -3.681170 -0.640140 -1.146891 11 1 0 -3.681310 0.640039 1.146776 12 1 0 -2.026787 2.471594 1.002792 13 1 0 0.790577 1.719385 -2.058224 14 1 0 0.790532 -1.719087 2.058487 15 16 0 2.030957 -0.000040 -0.000044 16 8 0 2.542846 -0.728202 -1.091649 17 8 0 2.543119 0.728043 1.091486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.452184 0.000000 3 C 3.404844 1.414873 0.000000 4 C 2.978098 2.437031 1.342289 0.000000 5 C 2.437036 2.978082 2.492631 1.468369 0.000000 6 C 1.414873 3.404824 3.264319 2.492635 1.342289 7 C 1.207331 3.928483 3.955007 3.790149 3.558644 8 C 3.928454 1.207331 2.622166 3.558634 3.790121 9 H 4.274466 2.122519 1.098452 2.129075 3.487584 10 H 3.641323 3.426796 2.123941 1.095503 2.162423 11 H 3.426799 3.641306 3.188991 2.162421 1.095503 12 H 2.122516 4.274441 4.284617 3.487585 2.129073 13 H 2.241139 4.578556 4.638490 4.624269 4.553617 14 H 4.578506 2.241140 3.655760 4.553604 4.624232 15 S 3.392019 3.391909 4.314722 4.945896 4.945979 16 O 4.193785 3.920484 4.649462 5.445750 5.766381 17 O 3.920716 4.193769 5.269149 5.766508 5.446079 6 7 8 9 10 6 C 0.000000 7 C 2.622166 0.000000 8 C 3.954964 4.299248 0.000000 9 H 4.284620 4.633886 3.234111 0.000000 10 H 3.188998 4.374434 4.594164 2.472408 0.000000 11 H 2.123939 4.594170 4.374409 4.128071 2.626741 12 H 1.098452 3.234104 4.633835 5.334532 4.128076 13 H 3.655759 1.034337 4.869637 5.158910 5.137549 14 H 4.638429 4.869613 1.034338 4.227680 5.606665 15 S 4.314895 2.936634 2.936600 4.855632 5.861175 16 O 5.269166 3.480597 3.632932 4.891471 6.224884 17 O 4.649861 3.632975 3.480565 5.958620 6.754556 11 12 13 14 15 11 H 0.000000 12 H 2.472402 0.000000 13 H 5.606673 4.227669 0.000000 14 H 5.137515 5.158836 5.363805 0.000000 15 S 5.861304 4.855918 2.954838 2.954882 0.000000 16 O 6.754461 5.958769 3.161549 3.738424 1.408493 17 O 6.225297 4.892022 3.738293 3.161502 1.408493 16 17 16 O 0.000000 17 O 2.624257 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4578147 0.6428971 0.5449219 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.9986694504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000052 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121449537205 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.89D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.33D-03 Max=1.17D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.35D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.18D-04 Max=1.77D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.18D-05 Max=6.46D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.40D-05 Max=1.09D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.29D-06 Max=2.71D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=8.06D-07 Max=5.95D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=2.02D-07 Max=1.86D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=4.49D-08 Max=3.84D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=9.64D-08 NDo= 54 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 -0.000238109 0.000375522 -0.000334482 2 6 -0.000237946 -0.000375436 0.000334472 3 6 0.000005551 -0.000099978 0.000048996 4 6 0.000212538 0.000056711 -0.000096948 5 6 0.000212483 -0.000056652 0.000097005 6 6 0.000005388 0.000100076 -0.000048991 7 6 -0.000502729 0.000539499 -0.000503474 8 6 -0.000502585 -0.000539502 0.000503429 9 1 0.000006358 0.000002289 -0.000002462 10 1 0.000057180 0.000028893 -0.000011336 11 1 0.000057181 -0.000028890 0.000011341 12 1 0.000006339 -0.000002276 0.000002461 13 1 -0.000053409 0.000056188 -0.000056537 14 1 -0.000053401 -0.000056196 0.000056531 15 16 0.000525016 -0.000000105 -0.000000034 16 8 0.000250119 0.000256036 -0.000159306 17 8 0.000250025 -0.000256179 0.000159336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539502 RMS 0.000241055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 47 Maximum DWI gradient std dev = 0.015896717 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 10.19525 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895026 1.635623 -0.584965 2 6 0 -0.894960 -1.635507 0.585092 3 6 0 -1.963261 -1.598486 -0.341876 4 6 0 -2.855182 -0.598897 -0.424838 5 6 0 -2.855259 0.598855 0.424793 6 6 0 -1.963401 1.598508 0.341914 7 6 0 0.019457 1.678594 -1.371986 8 6 0 0.019465 -1.678384 1.372185 9 1 0 -2.025808 -2.472211 -1.004576 10 1 0 -3.671314 -0.632206 -1.154816 11 1 0 -3.671455 0.632105 1.154703 12 1 0 -2.026069 2.472223 1.004616 13 1 0 0.777139 1.734559 -2.073732 14 1 0 0.777098 -1.734263 2.073994 15 16 0 2.035621 -0.000041 -0.000044 16 8 0 2.547311 -0.723503 -1.094703 17 8 0 2.547582 0.723341 1.094540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.474094 0.000000 3 C 3.414627 1.414888 0.000000 4 C 2.976732 2.436595 1.342232 0.000000 5 C 2.436599 2.976717 2.492339 1.468497 0.000000 6 C 1.414888 3.414609 3.269303 2.492342 1.342232 7 C 1.207281 3.955955 3.966302 3.787823 3.557843 8 C 3.955930 1.207281 2.622135 3.557834 3.787798 9 H 4.281243 2.122719 1.098398 2.129147 3.487483 10 H 3.629815 3.426665 2.124150 1.095467 2.162550 11 H 3.426668 3.629800 3.183271 2.162549 1.095467 12 H 2.122717 4.281221 4.288083 3.487484 2.129145 13 H 2.241061 4.606800 4.649549 4.621431 4.552666 14 H 4.606755 2.241061 3.655739 4.552656 4.621398 15 S 3.406791 3.406676 4.320061 4.945608 4.945693 16 O 4.204164 3.937346 4.655921 5.445289 5.765871 17 O 3.937582 4.204141 5.272749 5.765994 5.445618 6 7 8 9 10 6 C 0.000000 7 C 2.622135 0.000000 8 C 3.966263 4.335871 0.000000 9 H 4.288086 4.641905 3.234547 0.000000 10 H 3.183277 4.359902 4.593700 2.473031 0.000000 11 H 2.124149 4.593705 4.359880 4.124006 2.632938 12 H 1.098398 3.234541 4.641859 5.337067 4.124010 13 H 3.655738 1.034245 4.908828 5.166867 5.121984 14 H 4.649494 4.908807 1.034246 4.228290 5.606078 15 S 4.320240 2.960567 2.960529 4.859621 5.856811 16 O 5.272772 3.498143 3.658871 4.896888 6.219585 17 O 4.656322 3.658918 3.498106 5.961018 6.750688 11 12 13 14 15 11 H 0.000000 12 H 2.473025 0.000000 13 H 5.606085 4.228280 0.000000 14 H 5.121954 5.166801 5.407065 0.000000 15 S 5.856942 4.859913 2.982078 2.982120 0.000000 16 O 6.750596 5.961175 3.183406 3.767748 1.408368 17 O 6.219998 4.897444 3.767622 3.183357 1.408368 16 17 16 O 0.000000 17 O 2.624146 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442094 0.6417067 0.5430310 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.6705616849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000060 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121322130196 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.92D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.34D-03 Max=1.18D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.37D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.17D-04 Max=1.78D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.19D-05 Max=6.51D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.39D-05 Max=1.09D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.23D-06 Max=2.62D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=7.91D-07 Max=5.88D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.97D-07 Max=1.81D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 26 RMS=4.41D-08 Max=3.69D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=9.55D-09 Max=9.53D-08 NDo= 54 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 -0.000211218 0.000340550 -0.000310125 2 6 -0.000211070 -0.000340469 0.000310117 3 6 -0.000000068 -0.000093913 0.000062142 4 6 0.000190018 0.000041862 -0.000076318 5 6 0.000189976 -0.000041810 0.000076373 6 6 -0.000000212 0.000093992 -0.000062138 7 6 -0.000452064 0.000498612 -0.000449079 8 6 -0.000451935 -0.000498611 0.000449032 9 1 0.000004607 0.000000581 -0.000000010 10 1 0.000051057 0.000023697 -0.000008547 11 1 0.000051057 -0.000023695 0.000008551 12 1 0.000004592 -0.000000570 0.000000009 13 1 -0.000048565 0.000052696 -0.000050242 14 1 -0.000048555 -0.000052699 0.000050236 15 16 0.000483988 -0.000000081 -0.000000034 16 8 0.000224238 0.000252981 -0.000156270 17 8 0.000224152 -0.000253124 0.000156304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498612 RMS 0.000220018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000057 at pt 53 Maximum DWI gradient std dev = 0.016260861 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 10.46354 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900977 1.644492 -0.592696 2 6 0 -0.900907 -1.644374 0.592823 3 6 0 -1.963461 -1.601353 -0.340485 4 6 0 -2.850345 -0.597641 -0.426697 5 6 0 -2.850424 0.597601 0.426653 6 6 0 -1.963604 1.601377 0.340523 7 6 0 0.008856 1.691839 -1.384768 8 6 0 0.008868 -1.691629 1.384967 9 1 0 -2.025383 -2.473180 -1.005670 10 1 0 -3.661698 -0.624868 -1.162195 11 1 0 -3.661840 0.624767 1.162083 12 1 0 -2.025649 2.473195 1.005709 13 1 0 0.763886 1.750163 -2.089056 14 1 0 0.763848 -1.749869 2.089316 15 16 0 2.040336 -0.000042 -0.000045 16 8 0 2.551739 -0.718447 -1.098003 17 8 0 2.552009 0.718282 1.097841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.496011 0.000000 3 C 3.424615 1.414897 0.000000 4 C 2.975694 2.436263 1.342175 0.000000 5 C 2.436267 2.975681 2.492108 1.468608 0.000000 6 C 1.414897 3.424599 3.274332 2.492110 1.342175 7 C 1.207234 3.983573 3.978149 3.786113 3.557258 8 C 3.983550 1.207234 2.622101 3.557251 3.786091 9 H 4.288363 2.122863 1.098357 2.129183 3.487397 10 H 3.618826 3.426579 2.124321 1.095441 2.162645 11 H 3.426581 3.618813 3.177706 2.162643 1.095442 12 H 2.122861 4.288344 4.291625 3.487398 2.129181 13 H 2.240988 4.635396 4.661392 4.619339 4.551970 14 H 4.635355 2.240989 3.655708 4.551960 4.619309 15 S 3.421557 3.421437 4.325562 4.945495 4.945582 16 O 4.214269 3.954364 4.662658 5.444976 5.765407 17 O 3.954604 4.214240 5.276263 5.765527 5.445304 6 7 8 9 10 6 C 0.000000 7 C 2.622101 0.000000 8 C 3.978115 4.372561 0.000000 9 H 4.291627 4.650724 3.234833 0.000000 10 H 3.177711 4.346221 4.593371 2.473516 0.000000 11 H 2.124320 4.593376 4.346201 4.120003 2.638912 12 H 1.098358 3.234828 4.650683 5.339688 4.120007 13 H 3.655707 1.034163 4.948213 5.175942 5.107410 14 H 4.661343 4.948194 1.034164 4.228703 5.605658 15 S 4.325745 2.984432 2.984391 4.863926 5.852708 16 O 5.276293 3.515390 3.684890 4.902822 6.214473 17 O 4.663063 3.684941 3.515349 5.963448 6.746997 11 12 13 14 15 11 H 0.000000 12 H 2.473512 0.000000 13 H 5.605665 4.228694 0.000000 14 H 5.107384 5.175883 5.450598 0.000000 15 S 5.852841 4.864225 3.009403 3.009443 0.000000 16 O 6.746909 5.963612 3.205096 3.797287 1.408244 17 O 6.214885 4.903383 3.797167 3.205045 1.408244 16 17 16 O 0.000000 17 O 2.624104 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4307198 0.6405174 0.5410838 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.3416464708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000068 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121205604389 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.94D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.35D-03 Max=1.19D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.40D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.17D-04 Max=1.79D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.19D-05 Max=6.56D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.38D-05 Max=1.10D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.18D-06 Max=2.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=7.77D-07 Max=5.80D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.92D-07 Max=1.77D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 24 RMS=4.32D-08 Max=3.54D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.42D-08 NDo= 54 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 -0.000190324 0.000311578 -0.000289730 2 6 -0.000190192 -0.000311505 0.000289720 3 6 -0.000004613 -0.000088329 0.000070695 4 6 0.000172080 0.000030659 -0.000060943 5 6 0.000172045 -0.000030613 0.000060995 6 6 -0.000004737 0.000088395 -0.000070692 7 6 -0.000411929 0.000462626 -0.000405473 8 6 -0.000411807 -0.000462616 0.000405427 9 1 0.000003266 -0.000000631 0.000001688 10 1 0.000046146 0.000019707 -0.000006524 11 1 0.000046148 -0.000019705 0.000006529 12 1 0.000003251 0.000000641 -0.000001688 13 1 -0.000044756 0.000049398 -0.000045072 14 1 -0.000044747 -0.000049401 0.000045065 15 16 0.000451261 -0.000000062 -0.000000037 16 8 0.000204493 0.000250254 -0.000152367 17 8 0.000204415 -0.000250396 0.000152408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462626 RMS 0.000203005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 59 Maximum DWI gradient std dev = 0.016603590 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 10.73185 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906886 1.653305 -0.600483 2 6 0 -0.906812 -1.653185 0.600609 3 6 0 -1.963762 -1.604302 -0.338762 4 6 0 -2.845623 -0.596538 -0.428317 5 6 0 -2.845703 0.596499 0.428275 6 6 0 -1.963909 1.604328 0.338800 7 6 0 -0.001606 1.705166 -1.397409 8 6 0 -0.001590 -1.704955 1.397607 9 1 0 -2.025209 -2.474428 -1.006164 10 1 0 -3.652284 -0.618032 -1.169120 11 1 0 -3.652428 0.617931 1.169010 12 1 0 -2.025479 2.474446 1.006202 13 1 0 0.750756 1.766052 -2.104225 14 1 0 0.750721 -1.765759 2.104484 15 16 0 2.045107 -0.000042 -0.000045 16 8 0 2.556160 -0.713060 -1.101515 17 8 0 2.556429 0.712892 1.101354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.517883 0.000000 3 C 3.434747 1.414903 0.000000 4 C 2.974918 2.436017 1.342120 0.000000 5 C 2.436020 2.974907 2.491925 1.468703 0.000000 6 C 1.414903 3.434733 3.279390 2.491927 1.342120 7 C 1.207192 4.011234 3.990409 3.784893 3.556846 8 C 4.011214 1.207192 2.622065 3.556840 3.784874 9 H 4.295743 2.122962 1.098326 2.129192 3.487323 10 H 3.608259 3.426529 2.124460 1.095423 2.162714 11 H 3.426530 3.608248 3.172268 2.162712 1.095424 12 H 2.122961 4.295725 4.295220 3.487324 2.129190 13 H 2.240921 4.664209 4.673837 4.617839 4.551475 14 H 4.664172 2.240922 3.655672 4.551467 4.617813 15 S 3.436327 3.436203 4.331213 4.945549 4.945638 16 O 4.224145 3.971554 4.669668 5.444817 5.765009 17 O 3.971797 4.224110 5.279720 5.765125 5.445145 6 7 8 9 10 6 C 0.000000 7 C 2.622065 0.000000 8 C 3.990379 4.409200 0.000000 9 H 4.295223 4.660156 3.235001 0.000000 10 H 3.172273 4.333222 4.593153 2.473891 0.000000 11 H 2.124459 4.593157 4.333206 4.116055 2.644703 12 H 1.098327 3.234996 4.660120 5.342375 4.116059 13 H 3.655671 1.034091 4.987659 5.185884 5.093627 14 H 4.673793 4.987642 1.034091 4.228963 5.605374 15 S 4.331400 3.008221 3.008177 4.868504 5.848838 16 O 5.279756 3.532356 3.711004 4.909221 6.209540 17 O 4.670075 3.711060 3.532310 5.965907 6.743480 11 12 13 14 15 11 H 0.000000 12 H 2.473887 0.000000 13 H 5.605379 4.228955 0.000000 14 H 5.093605 5.185831 5.494262 0.000000 15 S 5.848973 4.868808 3.036776 3.036813 0.000000 16 O 6.743396 5.966078 3.226594 3.827037 1.408121 17 O 6.209952 4.909787 3.826922 3.226540 1.408121 16 17 16 O 0.000000 17 O 2.624113 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173874 0.6393251 0.5390888 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.0127988386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000075 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121097869827 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.96D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.37D-03 Max=1.20D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.42D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.16D-04 Max=1.81D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.20D-05 Max=6.60D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.37D-05 Max=1.10D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.13D-06 Max=2.47D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=7.63D-07 Max=5.73D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.87D-07 Max=1.72D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 22 RMS=4.24D-08 Max=3.55D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=9.28D-09 Max=9.31D-08 NDo= 54 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 -0.000174220 0.000287502 -0.000272678 2 6 -0.000174105 -0.000287438 0.000272663 3 6 -0.000007983 -0.000083089 0.000075626 4 6 0.000157858 0.000022451 -0.000049727 5 6 0.000157827 -0.000022411 0.000049774 6 6 -0.000008093 0.000083141 -0.000075619 7 6 -0.000380928 0.000431181 -0.000370825 8 6 -0.000380811 -0.000431160 0.000370782 9 1 0.000002297 -0.000001424 0.000002814 10 1 0.000042270 0.000016689 -0.000005047 11 1 0.000042273 -0.000016687 0.000005051 12 1 0.000002285 0.000001432 -0.000002814 13 1 -0.000041858 0.000046368 -0.000040875 14 1 -0.000041848 -0.000046368 0.000040868 15 16 0.000425784 -0.000000046 -0.000000036 16 8 0.000189663 0.000247725 -0.000147917 17 8 0.000189591 -0.000247867 0.000147961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431181 RMS 0.000189317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 64 Maximum DWI gradient std dev = 0.016962328 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 11.00015 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912776 1.662043 -0.608303 2 6 0 -0.912700 -1.661921 0.608429 3 6 0 -1.964148 -1.607304 -0.336787 4 6 0 -2.840999 -0.595556 -0.429752 5 6 0 -2.841079 0.595518 0.429712 6 6 0 -1.964298 1.607332 0.336825 7 6 0 -0.011986 1.718500 -1.409931 8 6 0 -0.011967 -1.718288 1.410127 9 1 0 -2.025225 -2.475885 -1.006194 10 1 0 -3.643032 -0.611602 -1.175681 11 1 0 -3.643177 0.611501 1.175574 12 1 0 -2.025499 2.475905 1.006232 13 1 0 0.737672 1.782100 -2.119282 14 1 0 0.737641 -1.781807 2.119539 15 16 0 2.049938 -0.000043 -0.000046 16 8 0 2.560600 -0.707377 -1.105201 17 8 0 2.560868 0.707206 1.105041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.539658 0.000000 3 C 3.444958 1.414906 0.000000 4 C 2.974337 2.435835 1.342066 0.000000 5 C 2.435838 2.974326 2.491777 1.468787 0.000000 6 C 1.414906 3.444945 3.284454 2.491779 1.342066 7 C 1.207153 4.038850 4.002942 3.784035 3.556564 8 C 4.038832 1.207153 2.622030 3.556558 3.784018 9 H 4.303290 2.123030 1.098303 2.129180 3.487256 10 H 3.598011 3.426505 2.124575 1.095411 2.162765 11 H 3.426506 3.598000 3.166934 2.162764 1.095412 12 H 2.123028 4.303275 4.298844 3.487257 2.129179 13 H 2.240859 4.693124 4.686702 4.616779 4.551133 14 H 4.693091 2.240860 3.655634 4.551125 4.616755 15 S 3.451113 3.450986 4.337000 4.945760 4.945850 16 O 4.233841 3.988922 4.676930 5.444815 5.764689 17 O 3.989168 4.233799 5.283142 5.764802 5.445142 6 7 8 9 10 6 C 0.000000 7 C 2.622029 0.000000 8 C 4.002915 4.445700 0.000000 9 H 4.298846 4.670011 3.235084 0.000000 10 H 3.166938 4.320735 4.593016 2.474182 0.000000 11 H 2.124574 4.593020 4.320720 4.112157 2.650355 12 H 1.098303 3.235080 4.669979 5.345099 4.112160 13 H 3.655633 1.034027 5.027068 5.196441 5.080430 14 H 4.686663 5.027052 1.034027 4.229111 5.605191 15 S 4.337191 3.031946 3.031898 4.873303 5.845172 16 O 5.283183 3.549077 3.737234 4.916016 6.204773 17 O 4.677339 3.737295 3.549025 5.968385 6.740128 11 12 13 14 15 11 H 0.000000 12 H 2.474179 0.000000 13 H 5.605196 4.229104 0.000000 14 H 5.080410 5.196394 5.537964 0.000000 15 S 5.845308 4.873612 3.064186 3.064220 0.000000 16 O 6.740047 5.968563 3.247911 3.857010 1.408001 17 O 6.205184 4.916586 3.856903 3.247852 1.408001 16 17 16 O 0.000000 17 O 2.624160 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4042457 0.6381259 0.5370542 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.6847911033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000082 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120997212163 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=1.99D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.38D-03 Max=1.21D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.45D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.15D-04 Max=1.83D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.20D-05 Max=6.65D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.36D-05 Max=1.11D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.09D-06 Max=2.40D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=7.50D-07 Max=5.66D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.82D-07 Max=1.66D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 22 RMS=4.16D-08 Max=3.55D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=9.15D-09 Max=9.19D-08 NDo= 54 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 -0.000161893 0.000267493 -0.000258439 2 6 -0.000161791 -0.000267433 0.000258424 3 6 -0.000010280 -0.000078198 0.000077884 4 6 0.000146598 0.000016623 -0.000041692 5 6 0.000146574 -0.000016587 0.000041735 6 6 -0.000010374 0.000078241 -0.000077875 7 6 -0.000357542 0.000403923 -0.000343410 8 6 -0.000357425 -0.000403894 0.000343366 9 1 0.000001646 -0.000001892 0.000003518 10 1 0.000039250 0.000014431 -0.000003947 11 1 0.000039253 -0.000014429 0.000003952 12 1 0.000001637 0.000001898 -0.000003517 13 1 -0.000039732 0.000043647 -0.000037497 14 1 -0.000039721 -0.000043646 0.000037490 15 16 0.000406380 -0.000000034 -0.000000037 16 8 0.000178741 0.000245266 -0.000143220 17 8 0.000178678 -0.000245408 0.000143266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406380 RMS 0.000178342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 73 Maximum DWI gradient std dev = 0.017355562 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 11.26846 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918670 1.670691 -0.616135 2 6 0 -0.918590 -1.670567 0.616260 3 6 0 -1.964599 -1.610331 -0.334634 4 6 0 -2.836455 -0.594665 -0.431047 5 6 0 -2.836537 0.594627 0.431008 6 6 0 -1.964752 1.610361 0.334672 7 6 0 -0.022341 1.731783 -1.422358 8 6 0 -0.022318 -1.731569 1.422552 9 1 0 -2.025372 -2.477483 -1.005888 10 1 0 -3.633902 -0.605490 -1.181960 11 1 0 -3.634047 0.605388 1.181855 12 1 0 -2.025650 2.477505 1.005926 13 1 0 0.724558 1.798207 -2.134272 14 1 0 0.724531 -1.797914 2.134527 15 16 0 2.054838 -0.000043 -0.000046 16 8 0 2.565083 -0.701438 -1.109024 17 8 0 2.565349 0.701264 1.108865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.561292 0.000000 3 C 3.455186 1.414907 0.000000 4 C 2.973885 2.435698 1.342015 0.000000 5 C 2.435700 2.973876 2.491650 1.468861 0.000000 6 C 1.414907 3.455174 3.289502 2.491652 1.342015 7 C 1.207117 4.066350 4.015623 3.783423 3.556372 8 C 4.066333 1.207117 2.621995 3.556367 3.783408 9 H 4.310922 2.123074 1.098285 2.129156 3.487194 10 H 3.587985 3.426500 2.124673 1.095403 2.162808 11 H 3.426501 3.587976 3.161677 2.162806 1.095403 12 H 2.123073 4.310907 4.302468 3.487194 2.129154 13 H 2.240803 4.722050 4.699829 4.616018 4.550897 14 H 4.722020 2.240804 3.655594 4.550890 4.615998 15 S 3.465929 3.465798 4.342907 4.946118 4.946209 16 O 4.243403 4.006469 4.684420 5.444967 5.764459 17 O 4.006720 4.243356 5.286548 5.764568 5.445294 6 7 8 9 10 6 C 0.000000 7 C 2.621995 0.000000 8 C 4.015598 4.481999 0.000000 9 H 4.302470 4.680118 3.235110 0.000000 10 H 3.161682 4.308596 4.592937 2.474415 0.000000 11 H 2.124673 4.592941 4.308584 4.108303 2.655908 12 H 1.098285 3.235106 4.680088 5.347832 4.108306 13 H 3.655593 1.033970 5.066374 5.207389 5.067626 14 H 4.699793 5.066360 1.033970 4.229183 5.605078 15 S 4.343102 3.055628 3.055576 4.878272 5.841681 16 O 5.286594 3.565601 3.763601 4.923135 6.200156 17 O 4.684831 3.763668 3.565543 5.970874 6.736928 11 12 13 14 15 11 H 0.000000 12 H 2.474411 0.000000 13 H 5.605083 4.229177 0.000000 14 H 5.067608 5.207345 5.581643 0.000000 15 S 5.841818 4.878587 3.091645 3.091675 0.000000 16 O 6.736849 5.971058 3.269082 3.887225 1.407884 17 O 6.200567 4.923708 3.887125 3.269018 1.407884 16 17 16 O 0.000000 17 O 2.624234 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3913178 0.6369165 0.5349872 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.3582323426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000088 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120902237861 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.01D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.40D-03 Max=1.22D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.48D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.15D-04 Max=1.85D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.21D-05 Max=6.69D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.36D-05 Max=1.11D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.05D-06 Max=2.33D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=7.37D-07 Max=5.59D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.77D-07 Max=1.60D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 22 RMS=4.08D-08 Max=3.55D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=9.02D-09 Max=9.06D-08 NDo= 54 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 -0.000152540 0.000250888 -0.000246582 2 6 -0.000152445 -0.000250834 0.000246563 3 6 -0.000011679 -0.000073699 0.000078316 4 6 0.000137690 0.000012586 -0.000036016 5 6 0.000137674 -0.000012555 0.000036061 6 6 -0.000011762 0.000073736 -0.000078310 7 6 -0.000340264 0.000380522 -0.000321686 8 6 -0.000340154 -0.000380488 0.000321645 9 1 0.000001242 -0.000002129 0.000003923 10 1 0.000036924 0.000012752 -0.000003114 11 1 0.000036927 -0.000012750 0.000003117 12 1 0.000001235 0.000002133 -0.000003924 13 1 -0.000038235 0.000041242 -0.000034774 14 1 -0.000038226 -0.000041240 0.000034769 15 16 0.000391906 -0.000000014 -0.000000028 16 8 0.000170886 0.000242809 -0.000138460 17 8 0.000170823 -0.000242960 0.000138498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391906 RMS 0.000169565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 77 Maximum DWI gradient std dev = 0.017787673 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 11.53678 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924585 1.679238 -0.623961 2 6 0 -0.924502 -1.679113 0.624085 3 6 0 -1.965099 -1.613360 -0.332366 4 6 0 -2.831975 -0.593838 -0.432242 5 6 0 -2.832058 0.593800 0.432204 6 6 0 -1.965254 1.613391 0.332405 7 6 0 -0.032721 1.744972 -1.434708 8 6 0 -0.032694 -1.744758 1.434901 9 1 0 -2.025600 -2.479167 -1.005354 10 1 0 -3.624854 -0.599618 -1.188022 11 1 0 -3.625000 0.599516 1.187919 12 1 0 -2.025882 2.479191 1.005392 13 1 0 0.711347 1.814303 -2.149232 14 1 0 0.711325 -1.814008 2.149485 15 16 0 2.059812 -0.000043 -0.000047 16 8 0 2.569627 -0.695284 -1.112948 17 8 0 2.569891 0.695106 1.112790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.582756 0.000000 3 C 3.465386 1.414907 0.000000 4 C 2.973511 2.435591 1.341967 0.000000 5 C 2.435593 2.973503 2.491534 1.468928 0.000000 6 C 1.414907 3.465375 3.294517 2.491536 1.341967 7 C 1.207084 4.093685 4.028354 3.782961 3.556240 8 C 4.093670 1.207085 2.621962 3.556236 3.782947 9 H 4.318568 2.123105 1.098270 2.129124 3.487130 10 H 3.578101 3.426506 2.124761 1.095397 2.162847 11 H 3.426507 3.578093 3.156479 2.162846 1.095397 12 H 2.123104 4.318555 4.306072 3.487131 2.129122 13 H 2.240751 4.750920 4.713091 4.615445 4.550731 14 H 4.750892 2.240752 3.655555 4.550725 4.615426 15 S 3.480787 3.480653 4.348923 4.946611 4.946704 16 O 4.252880 4.024194 4.692111 5.445270 5.764324 17 O 4.024449 4.252827 5.289955 5.764431 5.445596 6 7 8 9 10 6 C 0.000000 7 C 2.621962 0.000000 8 C 4.028331 4.518061 0.000000 9 H 4.306074 4.690338 3.235100 0.000000 10 H 3.156483 4.296671 4.592895 2.474608 0.000000 11 H 2.124760 4.592898 4.296659 4.104488 2.661395 12 H 1.098270 3.235097 4.690311 5.350553 4.104491 13 H 3.655554 1.033919 5.105538 5.218546 5.055055 14 H 4.713059 5.105525 1.033920 4.229208 5.605011 15 S 4.349120 3.079290 3.079235 4.883368 5.838339 16 O 5.290007 3.581983 3.790119 4.930510 6.195675 17 O 4.692525 3.790193 3.581919 5.973365 6.733864 11 12 13 14 15 11 H 0.000000 12 H 2.474605 0.000000 13 H 5.605015 4.229202 0.000000 14 H 5.055039 5.218506 5.625265 0.000000 15 S 5.838478 4.883687 3.119167 3.119194 0.000000 16 O 6.733788 5.973555 3.290155 3.917690 1.407771 17 O 6.196084 4.931087 3.917598 3.290085 1.407772 16 17 16 O 0.000000 17 O 2.624328 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3786174 0.6356948 0.5328935 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.0335586874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000094 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120811822390 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.03D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.41D-03 Max=1.23D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.51D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.14D-04 Max=1.88D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.22D-05 Max=6.73D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.35D-05 Max=1.12D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=3.01D-06 Max=2.24D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=7.25D-07 Max=5.52D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.72D-07 Max=1.54D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 22 RMS=4.00D-08 Max=3.53D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=8.89D-09 Max=8.94D-08 NDo= 54 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 -0.000145478 0.000237171 -0.000236711 2 6 -0.000145392 -0.000237115 0.000236693 3 6 -0.000012428 -0.000069666 0.000077611 4 6 0.000130663 0.000009867 -0.000032053 5 6 0.000130646 -0.000009840 0.000032096 6 6 -0.000012500 0.000069696 -0.000077604 7 6 -0.000327746 0.000360589 -0.000304378 8 6 -0.000327640 -0.000360553 0.000304336 9 1 0.000001016 -0.000002213 0.000004132 10 1 0.000035146 0.000011503 -0.000002460 11 1 0.000035152 -0.000011501 0.000002464 12 1 0.000001007 0.000002217 -0.000004132 13 1 -0.000037226 0.000039150 -0.000032563 14 1 -0.000037217 -0.000039148 0.000032559 15 16 0.000381282 -0.000000005 -0.000000027 16 8 0.000165386 0.000240326 -0.000133743 17 8 0.000165329 -0.000240478 0.000133782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381282 RMS 0.000162549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 81 Maximum DWI gradient std dev = 0.018251312 at pt 95 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 11.80509 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930536 1.687684 -0.631766 2 6 0 -0.930450 -1.687557 0.631889 3 6 0 -1.965633 -1.616374 -0.330032 4 6 0 -2.827544 -0.593054 -0.433367 5 6 0 -2.827627 0.593017 0.433331 6 6 0 -1.965790 1.616408 0.330071 7 6 0 -0.043164 1.758045 -1.446997 8 6 0 -0.043134 -1.757829 1.447188 9 1 0 -2.025869 -2.480894 -1.004675 10 1 0 -3.615858 -0.593925 -1.193922 11 1 0 -3.616004 0.593822 1.193822 12 1 0 -2.026154 2.480920 1.004713 13 1 0 0.697989 1.830340 -2.164186 14 1 0 0.697970 -1.830045 2.164437 15 16 0 2.064863 -0.000043 -0.000047 16 8 0 2.574245 -0.688957 -1.116938 17 8 0 2.574508 0.688774 1.116782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.604036 0.000000 3 C 3.475525 1.414907 0.000000 4 C 2.973175 2.435502 1.341922 0.000000 5 C 2.435505 2.973168 2.491419 1.468989 0.000000 6 C 1.414907 3.475515 3.299487 2.491421 1.341921 7 C 1.207055 4.120827 4.041065 3.782577 3.556143 8 C 4.120813 1.207055 2.621931 3.556139 3.782564 9 H 4.326184 2.123128 1.098257 2.129088 3.487063 10 H 3.568293 3.426519 2.124842 1.095392 2.162889 11 H 3.426520 3.568285 3.151321 2.162888 1.095392 12 H 2.123126 4.326171 4.309643 3.487064 2.129087 13 H 2.240704 4.779691 4.726399 4.614971 4.550608 14 H 4.779665 2.240705 3.655518 4.550602 4.614954 15 S 3.495698 3.495561 4.355033 4.947229 4.947323 16 O 4.262312 4.042089 4.699980 5.445713 5.764288 17 O 4.042348 4.262253 5.293379 5.764392 5.446039 6 7 8 9 10 6 C 0.000000 7 C 2.621931 0.000000 8 C 4.041044 4.553864 0.000000 9 H 4.309645 4.700572 3.235073 0.000000 10 H 3.151324 4.284851 4.592874 2.474779 0.000000 11 H 2.124841 4.592877 4.284840 4.100708 2.666846 12 H 1.098257 3.235070 4.700547 5.353246 4.100710 13 H 3.655517 1.033874 5.144536 5.229781 5.042593 14 H 4.726368 5.144524 1.033874 4.229205 5.604969 15 S 4.355234 3.102953 3.102894 4.888557 5.835119 16 O 5.293436 3.598276 3.816793 4.938086 6.191311 17 O 4.700397 3.816872 3.598206 5.975856 6.730921 11 12 13 14 15 11 H 0.000000 12 H 2.474777 0.000000 13 H 5.604973 4.229200 0.000000 14 H 5.042578 5.229744 5.668809 0.000000 15 S 5.835259 4.888879 3.146768 3.146791 0.000000 16 O 6.730848 5.976052 3.311182 3.948406 1.407663 17 O 6.191719 4.938668 3.948323 3.311106 1.407663 16 17 16 O 0.000000 17 O 2.624433 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3661494 0.6344597 0.5307774 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.7110527586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000099 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120725066782 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.05D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.43D-03 Max=1.24D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.54D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.14D-04 Max=1.90D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.22D-05 Max=6.77D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.35D-05 Max=1.12D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.15D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=7.13D-07 Max=5.45D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.68D-07 Max=1.47D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 22 RMS=3.93D-08 Max=3.51D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=8.76D-09 Max=8.81D-08 NDo= 54 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 -0.000140192 0.000225856 -0.000228490 2 6 -0.000140117 -0.000225808 0.000228469 3 6 -0.000012729 -0.000066119 0.000076272 4 6 0.000125136 0.000008058 -0.000029283 5 6 0.000125124 -0.000008033 0.000029326 6 6 -0.000012799 0.000066147 -0.000076265 7 6 -0.000318784 0.000343734 -0.000290428 8 6 -0.000318679 -0.000343695 0.000290391 9 1 0.000000908 -0.000002206 0.000004219 10 1 0.000033799 0.000010567 -0.000001930 11 1 0.000033803 -0.000010564 0.000001933 12 1 0.000000901 0.000002209 -0.000004220 13 1 -0.000036581 0.000037351 -0.000030744 14 1 -0.000036570 -0.000037347 0.000030738 15 16 0.000373521 0.000000011 -0.000000019 16 8 0.000161658 0.000237778 -0.000129160 17 8 0.000161602 -0.000237938 0.000129192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373521 RMS 0.000156925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 10 Maximum DWI gradient std dev = 0.018730070 at pt 95 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 12.07341 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936533 1.696032 -0.639540 2 6 0 -0.936444 -1.695903 0.639662 3 6 0 -1.966191 -1.619366 -0.327666 4 6 0 -2.823146 -0.592300 -0.434444 5 6 0 -2.823230 0.592263 0.434410 6 6 0 -1.966351 1.619400 0.327705 7 6 0 -0.053697 1.770991 -1.459232 8 6 0 -0.053663 -1.770773 1.459422 9 1 0 -2.026152 -2.482636 -1.003913 10 1 0 -3.606883 -0.588361 -1.199699 11 1 0 -3.607029 0.588259 1.199601 12 1 0 -2.026440 2.482663 1.003951 13 1 0 0.684450 1.846295 -2.179148 14 1 0 0.684436 -1.845998 2.179397 15 16 0 2.069991 -0.000043 -0.000048 16 8 0 2.578945 -0.682492 -1.120965 17 8 0 2.579207 0.682306 1.120811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.625132 0.000000 3 C 3.485588 1.414906 0.000000 4 C 2.972850 2.435424 1.341879 0.000000 5 C 2.435426 2.972843 2.491301 1.469046 0.000000 6 C 1.414906 3.485579 3.304409 2.491302 1.341879 7 C 1.207027 4.147765 4.053714 3.782220 3.556065 8 C 4.147751 1.207027 2.621902 3.556061 3.782208 9 H 4.333740 2.123146 1.098244 2.129053 3.486992 10 H 3.558511 3.426535 2.124919 1.095387 2.162937 11 H 3.426536 3.558503 3.146188 2.162936 1.095387 12 H 2.123145 4.333729 4.313174 3.486992 2.129052 13 H 2.240661 4.808342 4.739693 4.614539 4.550506 14 H 4.808318 2.240661 3.655482 4.550501 4.614523 15 S 3.510671 3.510530 4.361228 4.947956 4.948050 16 O 4.271737 4.060145 4.708006 5.446287 5.764347 17 O 4.060407 4.271672 5.296831 5.764448 5.446613 6 7 8 9 10 6 C 0.000000 7 C 2.621902 0.000000 8 C 4.053694 4.589405 0.000000 9 H 4.313176 4.710758 3.235039 0.000000 10 H 3.146191 4.273059 4.592864 2.474938 0.000000 11 H 2.124919 4.592866 4.273049 4.096955 2.672279 12 H 1.098244 3.235037 4.710735 5.355904 4.096957 13 H 3.655481 1.033833 5.183357 5.241010 5.030150 14 H 4.739665 5.183346 1.033834 4.229190 5.604940 15 S 4.361431 3.126633 3.126571 4.893812 5.831996 16 O 5.296893 3.614528 3.843616 4.945820 6.187045 17 O 4.708425 3.843702 3.614452 5.978348 6.728081 11 12 13 14 15 11 H 0.000000 12 H 2.474936 0.000000 13 H 5.604944 4.229185 0.000000 14 H 5.030136 5.240976 5.712263 0.000000 15 S 5.832136 4.894139 3.174456 3.174475 0.000000 16 O 6.728010 5.978549 3.332211 3.979360 1.407560 17 O 6.187453 4.946406 3.979285 3.332129 1.407560 16 17 16 O 0.000000 17 O 2.624545 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3539120 0.6332118 0.5286419 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.3908787365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000104 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120641262543 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.07D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.44D-03 Max=1.25D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.58D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.13D-04 Max=1.93D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.23D-05 Max=6.81D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.34D-05 Max=1.13D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.94D-06 Max=2.12D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=7.01D-07 Max=5.38D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.63D-07 Max=1.40D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 22 RMS=3.88D-08 Max=3.48D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=8.63D-09 Max=8.67D-08 NDo= 54 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 -0.000136254 0.000216552 -0.000221603 2 6 -0.000136174 -0.000216501 0.000221581 3 6 -0.000012761 -0.000063058 0.000074666 4 6 0.000120826 0.000006857 -0.000027325 5 6 0.000120814 -0.000006835 0.000027367 6 6 -0.000012821 0.000063082 -0.000074661 7 6 -0.000312381 0.000329518 -0.000278992 8 6 -0.000312282 -0.000329481 0.000278958 9 1 0.000000875 -0.000002150 0.000004235 10 1 0.000032780 0.000009852 -0.000001484 11 1 0.000032785 -0.000009850 0.000001488 12 1 0.000000867 0.000002154 -0.000004236 13 1 -0.000036192 0.000035809 -0.000029218 14 1 -0.000036181 -0.000035805 0.000029213 15 16 0.000367726 0.000000022 -0.000000024 16 8 0.000159211 0.000235162 -0.000124722 17 8 0.000159161 -0.000235326 0.000124758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367726 RMS 0.000152379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 92 Maximum DWI gradient std dev = 0.019209797 at pt 190 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 12.34172 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942583 1.704290 -0.647276 2 6 0 -0.942491 -1.704159 0.647398 3 6 0 -1.966766 -1.622330 -0.325291 4 6 0 -2.818769 -0.591563 -0.435490 5 6 0 -2.818853 0.591527 0.435457 6 6 0 -1.966928 1.622366 0.325330 7 6 0 -0.064334 1.783811 -1.471418 8 6 0 -0.064297 -1.783591 1.471606 9 1 0 -2.026432 -2.484375 -1.003105 10 1 0 -3.597904 -0.582893 -1.205382 11 1 0 -3.598051 0.582790 1.205286 12 1 0 -2.026723 2.484403 1.003143 13 1 0 0.670714 1.862157 -2.194121 14 1 0 0.670704 -1.861859 2.194368 15 16 0 2.075192 -0.000043 -0.000049 16 8 0 2.583731 -0.675923 -1.125004 17 8 0 2.583992 0.675732 1.124852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.646053 0.000000 3 C 3.495572 1.414905 0.000000 4 C 2.972518 2.435351 1.341840 0.000000 5 C 2.435353 2.972512 2.491175 1.469099 0.000000 6 C 1.414905 3.495564 3.309284 2.491177 1.341839 7 C 1.207002 4.174502 4.066282 3.781858 3.555993 8 C 4.174490 1.207002 2.621875 3.555989 3.781847 9 H 4.341228 2.123164 1.098232 2.129019 3.486914 10 H 3.548720 3.426551 2.124995 1.095382 2.162992 11 H 3.426552 3.548714 3.141068 2.162992 1.095382 12 H 2.123163 4.341217 4.316664 3.486914 2.129018 13 H 2.240620 4.836866 4.752944 4.614110 4.550413 14 H 4.836843 2.240621 3.655448 4.550409 4.614095 15 S 3.525709 3.525565 4.367496 4.948773 4.948868 16 O 4.281184 4.078348 4.716169 5.446976 5.764494 17 O 4.078615 4.281113 5.300321 5.764593 5.447301 6 7 8 9 10 6 C 0.000000 7 C 2.621875 0.000000 8 C 4.066263 4.624688 0.000000 9 H 4.316666 4.720864 3.235006 0.000000 10 H 3.141071 4.261241 4.592856 2.475092 0.000000 11 H 2.124994 4.592858 4.261232 4.093224 2.677711 12 H 1.098232 3.235004 4.720842 5.358525 4.093226 13 H 3.655447 1.033796 5.221999 5.252186 5.017666 14 H 4.752918 5.221989 1.033797 4.229172 5.604915 15 S 4.367701 3.150338 3.150273 4.899117 5.828942 16 O 5.300387 3.630777 3.870577 4.953681 6.182858 17 O 4.716590 3.870670 3.630695 5.980844 6.725323 11 12 13 14 15 11 H 0.000000 12 H 2.475089 0.000000 13 H 5.604918 4.229168 0.000000 14 H 5.017654 5.252154 5.755617 0.000000 15 S 5.829083 4.899446 3.202234 3.202250 0.000000 16 O 6.725254 5.981050 3.353282 4.010529 1.407463 17 O 6.183265 4.954271 4.010464 3.353193 1.407463 16 17 16 O 0.000000 17 O 2.624657 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3418984 0.6319525 0.5264895 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.0731270138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000108 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120559864288 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.09D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.46D-03 Max=1.26D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.61D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.12D-04 Max=1.95D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.24D-05 Max=6.84D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.34D-05 Max=1.13D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.91D-06 Max=2.13D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.90D-07 Max=5.31D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.59D-07 Max=1.35D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 22 RMS=3.82D-08 Max=3.45D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=8.53D-08 NDo= 54 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 -0.000133304 0.000208872 -0.000215759 2 6 -0.000133231 -0.000208828 0.000215740 3 6 -0.000012632 -0.000060442 0.000073015 4 6 0.000117505 0.000006035 -0.000025900 5 6 0.000117495 -0.000006012 0.000025940 6 6 -0.000012691 0.000060464 -0.000073011 7 6 -0.000307725 0.000317505 -0.000269413 8 6 -0.000307627 -0.000317465 0.000269377 9 1 0.000000882 -0.000002074 0.000004219 10 1 0.000032014 0.000009288 -0.000001094 11 1 0.000032019 -0.000009286 0.000001096 12 1 0.000000876 0.000002077 -0.000004219 13 1 -0.000035968 0.000034487 -0.000027907 14 1 -0.000035957 -0.000034484 0.000027902 15 16 0.000363171 0.000000024 -0.000000029 16 8 0.000157611 0.000232470 -0.000120446 17 8 0.000157561 -0.000232631 0.000120486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363171 RMS 0.000148640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.019677360 at pt 190 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 12.61004 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948690 1.712469 -0.654973 2 6 0 -0.948595 -1.712336 0.655094 3 6 0 -1.967352 -1.625268 -0.322918 4 6 0 -2.814397 -0.590838 -0.436514 5 6 0 -2.814482 0.590802 0.436483 6 6 0 -1.967516 1.625305 0.322958 7 6 0 -0.075083 1.796510 -1.483553 8 6 0 -0.075042 -1.796289 1.483740 9 1 0 -2.026700 -2.486105 -1.002275 10 1 0 -3.588901 -0.577495 -1.210990 11 1 0 -3.589047 0.577392 1.210897 12 1 0 -2.026994 2.486134 1.002313 13 1 0 0.656777 1.877927 -2.209101 14 1 0 0.656771 -1.877627 2.209346 15 16 0 2.080456 -0.000043 -0.000049 16 8 0 2.588601 -0.669278 -1.129034 17 8 0 2.588861 0.669082 1.128883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.666820 0.000000 3 C 3.505484 1.414905 0.000000 4 C 2.972173 2.435279 1.341803 0.000000 5 C 2.435281 2.972166 2.491041 1.469148 0.000000 6 C 1.414905 3.505476 3.314118 2.491043 1.341803 7 C 1.206979 4.201052 4.078765 3.781477 3.555922 8 C 4.201040 1.206979 2.621851 3.555918 3.781466 9 H 4.348649 2.123182 1.098220 2.128988 3.486830 10 H 3.538899 3.426566 2.125070 1.095376 2.163056 11 H 3.426567 3.538892 3.135952 2.163055 1.095376 12 H 2.123181 4.348639 4.320119 3.486830 2.128987 13 H 2.240583 4.865267 4.766142 4.613666 4.550323 14 H 4.865246 2.240584 3.655416 4.550319 4.613652 15 S 3.540812 3.540666 4.373826 4.949660 4.949756 16 O 4.290673 4.096686 4.724451 5.447763 5.764716 17 O 4.096958 4.290597 5.303851 5.764812 5.448088 6 7 8 9 10 6 C 0.000000 7 C 2.621851 0.000000 8 C 4.078747 4.659725 0.000000 9 H 4.320120 4.730881 3.234979 0.000000 10 H 3.135955 4.249366 4.592846 2.475243 0.000000 11 H 2.125069 4.592849 4.249358 4.089508 2.683151 12 H 1.098220 3.234977 4.730860 5.361114 4.089510 13 H 3.655415 1.033763 5.260465 5.263292 5.005107 14 H 4.766117 5.260456 1.033764 4.229157 5.604888 15 S 4.374034 3.174072 3.174004 4.904456 5.825928 16 O 5.303922 3.647054 3.897658 4.961646 6.178727 17 O 4.724875 3.897757 3.646965 5.983347 6.722626 11 12 13 14 15 11 H 0.000000 12 H 2.475240 0.000000 13 H 5.604891 4.229152 0.000000 14 H 5.005096 5.263262 5.798867 0.000000 15 S 5.826070 4.904789 3.230100 3.230113 0.000000 16 O 6.722559 5.983559 3.374424 4.041887 1.407371 17 O 6.179133 4.962239 4.041831 3.374329 1.407371 16 17 16 O 0.000000 17 O 2.624766 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3300988 0.6306846 0.5243223 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.7578483304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000111 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120480464896 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.11D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.47D-03 Max=1.27D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.64D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.12D-04 Max=1.98D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.24D-05 Max=6.88D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.33D-05 Max=1.14D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.89D-06 Max=2.14D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.80D-07 Max=5.25D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.55D-07 Max=1.35D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.77D-08 Max=3.44D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=8.38D-09 Max=8.42D-08 NDo= 54 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 -0.000131055 0.000202479 -0.000210712 2 6 -0.000130988 -0.000202434 0.000210691 3 6 -0.000012410 -0.000058215 0.000071457 4 6 0.000114987 0.000005428 -0.000024808 5 6 0.000114980 -0.000005406 0.000024843 6 6 -0.000012464 0.000058235 -0.000071450 7 6 -0.000304168 0.000307255 -0.000261152 8 6 -0.000304067 -0.000307217 0.000261119 9 1 0.000000910 -0.000001998 0.000004191 10 1 0.000031439 0.000008826 -0.000000737 11 1 0.000031444 -0.000008825 0.000000740 12 1 0.000000905 0.000002000 -0.000004190 13 1 -0.000035842 0.000033345 -0.000026756 14 1 -0.000035832 -0.000033342 0.000026752 15 16 0.000359211 0.000000038 -0.000000027 16 8 0.000156499 0.000229693 -0.000116315 17 8 0.000156450 -0.000229862 0.000116353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359211 RMS 0.000145477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 10 Maximum DWI gradient std dev = 0.020127908 at pt 190 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 12.87835 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954853 1.720581 -0.662631 2 6 0 -0.954756 -1.720447 0.662751 3 6 0 -1.967943 -1.628183 -0.320555 4 6 0 -2.810018 -0.590120 -0.437521 5 6 0 -2.810104 0.590085 0.437491 6 6 0 -1.968110 1.628221 0.320595 7 6 0 -0.085941 1.809101 -1.495639 8 6 0 -0.085897 -1.808878 1.495824 9 1 0 -2.026951 -2.487824 -1.001434 10 1 0 -3.579852 -0.572151 -1.216537 11 1 0 -3.579998 0.572048 1.216446 12 1 0 -2.027248 2.487854 1.001473 13 1 0 0.642643 1.893611 -2.224080 14 1 0 0.642641 -1.893309 2.224322 15 16 0 2.085775 -0.000042 -0.000050 16 8 0 2.593549 -0.662576 -1.133040 17 8 0 2.593808 0.662375 1.132891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.687453 0.000000 3 C 3.515336 1.414904 0.000000 4 C 2.971810 2.435208 1.341769 0.000000 5 C 2.435210 2.971804 2.490900 1.469194 0.000000 6 C 1.414904 3.515328 3.318921 2.490901 1.341769 7 C 1.206957 4.227433 4.091170 3.781068 3.555848 8 C 4.227422 1.206957 2.621828 3.555845 3.781058 9 H 4.356013 2.123201 1.098208 2.128960 3.486740 10 H 3.529030 3.426578 2.125144 1.095369 2.163127 11 H 3.426579 3.529024 3.130832 2.163126 1.095369 12 H 2.123200 4.356004 4.323544 3.486741 2.128959 13 H 2.240549 4.893556 4.779289 4.613197 4.550231 14 H 4.893536 2.240549 3.655385 4.550227 4.613184 15 S 3.555978 3.555830 4.380205 4.950592 4.950689 16 O 4.300219 4.115146 4.732837 5.448627 5.764997 17 O 4.115422 4.300137 5.307423 5.765091 5.448951 6 7 8 9 10 6 C 0.000000 7 C 2.621828 0.000000 8 C 4.091154 4.694531 0.000000 9 H 4.323546 4.740814 3.234958 0.000000 10 H 3.130835 4.237414 4.592834 2.475393 0.000000 11 H 2.125143 4.592836 4.237406 4.085801 2.688606 12 H 1.098208 3.234956 4.740795 5.363675 4.085803 13 H 3.655384 1.033733 5.298762 5.274331 4.992453 14 H 4.779265 5.298753 1.033734 4.229146 5.604857 15 S 4.380415 3.197833 3.197762 4.909821 5.822927 16 O 5.307498 3.663377 3.924839 4.969695 6.174628 17 O 4.733263 3.924946 3.663281 5.985859 6.719966 11 12 13 14 15 11 H 0.000000 12 H 2.475391 0.000000 13 H 5.604860 4.229141 0.000000 14 H 4.992443 5.274302 5.842008 0.000000 15 S 5.823070 4.910156 3.258046 3.258056 0.000000 16 O 6.719901 5.986077 3.395658 4.073405 1.407285 17 O 6.175032 4.970292 4.073358 3.395556 1.407285 16 17 16 O 0.000000 17 O 2.624869 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3185019 0.6294117 0.5221423 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.4450856041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000114 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120402774624 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.12D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.49D-03 Max=1.28D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.66D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.11D-04 Max=2.00D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.25D-05 Max=6.91D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.33D-05 Max=1.14D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.86D-06 Max=2.17D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.70D-07 Max=5.19D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.50D-07 Max=1.35D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.72D-08 Max=3.43D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=8.25D-09 Max=8.47D-08 NDo= 54 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 -0.000129254 0.000197055 -0.000206229 2 6 -0.000129189 -0.000197014 0.000206209 3 6 -0.000012129 -0.000056308 0.000070046 4 6 0.000113131 0.000004922 -0.000023908 5 6 0.000113122 -0.000004902 0.000023945 6 6 -0.000012179 0.000056327 -0.000070040 7 6 -0.000301198 0.000298367 -0.000253811 8 6 -0.000301103 -0.000298329 0.000253779 9 1 0.000000943 -0.000001926 0.000004166 10 1 0.000031005 0.000008428 -0.000000396 11 1 0.000031010 -0.000008425 0.000000398 12 1 0.000000937 0.000001928 -0.000004166 13 1 -0.000035764 0.000032344 -0.000025717 14 1 -0.000035752 -0.000032341 0.000025714 15 16 0.000355338 0.000000046 -0.000000029 16 8 0.000155568 0.000226840 -0.000112289 17 8 0.000155513 -0.000227012 0.000112329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355338 RMS 0.000142699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 9 Maximum DWI gradient std dev = 0.020562196 at pt 190 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 13.14667 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961072 1.728639 -0.670251 2 6 0 -0.960971 -1.728503 0.670370 3 6 0 -1.968536 -1.631080 -0.318200 4 6 0 -2.805619 -0.589408 -0.438515 5 6 0 -2.805705 0.589374 0.438486 6 6 0 -1.968705 1.631119 0.318240 7 6 0 -0.096905 1.821597 -1.507671 8 6 0 -0.096857 -1.821372 1.507855 9 1 0 -2.027183 -2.489534 -1.000585 10 1 0 -3.570738 -0.566852 -1.222033 11 1 0 -3.570885 0.566748 1.221944 12 1 0 -2.027483 2.489566 1.000624 13 1 0 0.628324 1.909220 -2.239049 14 1 0 0.628326 -1.908917 2.239289 15 16 0 2.091136 -0.000042 -0.000051 16 8 0 2.598568 -0.655832 -1.137010 17 8 0 2.598826 0.655627 1.136864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.707978 0.000000 3 C 3.525143 1.414903 0.000000 4 C 2.971431 2.435136 1.341739 0.000000 5 C 2.435138 2.971425 2.490750 1.469237 0.000000 6 C 1.414902 3.525136 3.323702 2.490752 1.341739 7 C 1.206938 4.253668 4.103513 3.780631 3.555770 8 C 4.253657 1.206938 2.621807 3.555767 3.780622 9 H 4.363336 2.123221 1.098196 2.128935 3.486646 10 H 3.519105 3.426589 2.125217 1.095362 2.163205 11 H 3.426589 3.519100 3.125702 2.163204 1.095362 12 H 2.123220 4.363327 4.326950 3.486646 2.128934 13 H 2.240517 4.921749 4.792397 4.612703 4.550137 14 H 4.921729 2.240517 3.655357 4.550133 4.612690 15 S 3.571201 3.571050 4.386620 4.951546 4.951644 16 O 4.309827 4.133711 4.741308 5.449546 5.765319 17 O 4.133992 4.309738 5.311029 5.765410 5.449869 6 7 8 9 10 6 C 0.000000 7 C 2.621807 0.000000 8 C 4.103497 4.729125 0.000000 9 H 4.326951 4.750680 3.234946 0.000000 10 H 3.125704 4.225375 4.592816 2.475543 0.000000 11 H 2.125217 4.592818 4.225368 4.082096 2.694080 12 H 1.098196 3.234944 4.750662 5.366217 4.082099 13 H 3.655356 1.033706 5.336899 5.285315 4.979696 14 H 4.792374 5.336891 1.033706 4.229140 5.604822 15 S 4.386832 3.221616 3.221542 4.915200 5.819908 16 O 5.311109 3.679758 3.952102 4.977816 6.170534 17 O 4.741736 3.952217 3.679655 5.988379 6.717318 11 12 13 14 15 11 H 0.000000 12 H 2.475541 0.000000 13 H 5.604824 4.229136 0.000000 14 H 4.979687 5.285287 5.885039 0.000000 15 S 5.820051 4.915538 3.286063 3.286070 0.000000 16 O 6.717255 5.988603 3.416994 4.105054 1.407205 17 O 6.170937 4.978416 4.105017 3.416884 1.407205 16 17 16 O 0.000000 17 O 2.624962 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3070956 0.6281381 0.5199518 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.1348897570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000116 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120326601729 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.14D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.51D-03 Max=1.29D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.69D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.10D-04 Max=2.02D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.25D-05 Max=6.93D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.32D-05 Max=1.15D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.84D-06 Max=2.22D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.60D-07 Max=5.13D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.48D-07 Max=1.35D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.67D-08 Max=3.41D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=8.12D-09 Max=8.49D-08 NDo= 54 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 -0.000127702 0.000192343 -0.000202144 2 6 -0.000127636 -0.000192305 0.000202122 3 6 -0.000011781 -0.000054643 0.000068805 4 6 0.000111799 0.000004445 -0.000023109 5 6 0.000111792 -0.000004424 0.000023144 6 6 -0.000011829 0.000054660 -0.000068799 7 6 -0.000298452 0.000290468 -0.000247048 8 6 -0.000298361 -0.000290431 0.000247021 9 1 0.000000979 -0.000001867 0.000004149 10 1 0.000030678 0.000008067 -0.000000066 11 1 0.000030682 -0.000008064 0.000000069 12 1 0.000000975 0.000001869 -0.000004148 13 1 -0.000035681 0.000031447 -0.000024757 14 1 -0.000035671 -0.000031443 0.000024754 15 16 0.000351114 0.000000058 -0.000000027 16 8 0.000154574 0.000223893 -0.000108365 17 8 0.000154522 -0.000224071 0.000108401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351114 RMS 0.000140145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 9 Maximum DWI gradient std dev = 0.020981776 at pt 190 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 13.41499 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967341 1.736655 -0.677837 2 6 0 -0.967238 -1.736517 0.677956 3 6 0 -1.969125 -1.633964 -0.315850 4 6 0 -2.801185 -0.588701 -0.439495 5 6 0 -2.801272 0.588667 0.439468 6 6 0 -1.969295 1.634005 0.315891 7 6 0 -0.107966 1.834010 -1.519651 8 6 0 -0.107915 -1.833783 1.519834 9 1 0 -2.027396 -2.491243 -0.999725 10 1 0 -3.561543 -0.561589 -1.227481 11 1 0 -3.561689 0.561486 1.227395 12 1 0 -2.027698 2.491275 0.999764 13 1 0 0.613832 1.924765 -2.253999 14 1 0 0.613839 -1.924460 2.254236 15 16 0 2.096524 -0.000041 -0.000052 16 8 0 2.603647 -0.649057 -1.140938 17 8 0 2.603904 0.648847 1.140794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.728418 0.000000 3 C 3.534923 1.414901 0.000000 4 C 2.971039 2.435065 1.341710 0.000000 5 C 2.435066 2.971033 2.490595 1.469277 0.000000 6 C 1.414901 3.534916 3.328471 2.490597 1.341710 7 C 1.206920 4.279777 4.115810 3.780171 3.555689 8 C 4.279766 1.206920 2.621787 3.555686 3.780162 9 H 4.370635 2.123243 1.098183 2.128913 3.486546 10 H 3.509119 3.426596 2.125289 1.095354 2.163289 11 H 3.426597 3.509113 3.120555 2.163289 1.095354 12 H 2.123242 4.370626 4.330344 3.486547 2.128912 13 H 2.240487 4.949861 4.805480 4.612188 4.550039 14 H 4.949843 2.240488 3.655329 4.550036 4.612176 15 S 3.586471 3.586318 4.393055 4.952492 4.952591 16 O 4.319496 4.152369 4.749848 5.450493 5.765657 17 O 4.152654 4.319402 5.314662 5.765746 5.450817 6 7 8 9 10 6 C 0.000000 7 C 2.621787 0.000000 8 C 4.115795 4.763525 0.000000 9 H 4.330345 4.760498 3.234940 0.000000 10 H 3.120558 4.213247 4.592795 2.475690 0.000000 11 H 2.125289 4.592796 4.213240 4.078390 2.699576 12 H 1.098183 3.234938 4.760480 5.368747 4.078392 13 H 3.655328 1.033681 5.374887 5.296264 4.966835 14 H 4.805458 5.374879 1.033681 4.229140 5.604782 15 S 4.393269 3.245412 3.245337 4.920584 5.816840 16 O 5.314746 3.696200 3.979428 4.985995 6.166418 17 O 4.750279 3.979550 3.696090 5.990903 6.714656 11 12 13 14 15 11 H 0.000000 12 H 2.475688 0.000000 13 H 5.604784 4.229136 0.000000 14 H 4.966825 5.296238 5.927960 0.000000 15 S 5.816984 4.920924 3.314140 3.314145 0.000000 16 O 6.714595 5.991132 3.438434 4.136810 1.407131 17 O 6.166819 4.986599 4.136782 3.438316 1.407131 16 17 16 O 0.000000 17 O 2.625044 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2958681 0.6268684 0.5177533 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.8273363388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000118 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120251834498 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.15D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.52D-03 Max=1.29D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.71D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.10D-04 Max=2.03D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.25D-05 Max=6.96D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.32D-05 Max=1.16D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.82D-06 Max=2.26D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.51D-07 Max=5.07D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.46D-07 Max=1.35D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.63D-08 Max=3.38D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=8.49D-08 NDo= 54 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 -0.000126221 0.000188110 -0.000198288 2 6 -0.000126168 -0.000188072 0.000198276 3 6 -0.000011359 -0.000053148 0.000067721 4 6 0.000110891 0.000003948 -0.000022348 5 6 0.000110884 -0.000003928 0.000022383 6 6 -0.000011406 0.000053164 -0.000067716 7 6 -0.000295639 0.000283241 -0.000240633 8 6 -0.000295545 -0.000283209 0.000240599 9 1 0.000001016 -0.000001822 0.000004142 10 1 0.000030428 0.000007722 0.000000265 11 1 0.000030433 -0.000007720 -0.000000263 12 1 0.000001011 0.000001823 -0.000004142 13 1 -0.000035576 0.000030623 -0.000023848 14 1 -0.000035564 -0.000030619 0.000023845 15 16 0.000346243 0.000000071 -0.000000024 16 8 0.000153314 0.000220859 -0.000104498 17 8 0.000153258 -0.000221044 0.000104529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346243 RMS 0.000137687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.021400914 at pt 190 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 13.68330 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973657 1.744638 -0.685394 2 6 0 -0.973551 -1.744499 0.685512 3 6 0 -1.969704 -1.636843 -0.313502 4 6 0 -2.796703 -0.588000 -0.440463 5 6 0 -2.796791 0.587966 0.440437 6 6 0 -1.969877 1.636884 0.313544 7 6 0 -0.119115 1.846353 -1.531578 8 6 0 -0.119060 -1.846124 1.531759 9 1 0 -2.027588 -2.492955 -0.998849 10 1 0 -3.552247 -0.556360 -1.232887 11 1 0 -3.552393 0.556257 1.232803 12 1 0 -2.027893 2.492988 0.998889 13 1 0 0.599184 1.940255 -2.268922 14 1 0 0.599194 -1.939948 2.269157 15 16 0 2.101925 -0.000040 -0.000053 16 8 0 2.608773 -0.642256 -1.144820 17 8 0 2.609029 0.642040 1.144678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.748795 0.000000 3 C 3.544690 1.414899 0.000000 4 C 2.970638 2.434994 1.341685 0.000000 5 C 2.434995 2.970632 2.490436 1.469313 0.000000 6 C 1.414899 3.544683 3.333238 2.490437 1.341685 7 C 1.206903 4.305783 4.128079 3.779693 3.555605 8 C 4.305772 1.206903 2.621768 3.555602 3.779685 9 H 4.377924 2.123265 1.098171 2.128893 3.486444 10 H 3.499067 3.426602 2.125359 1.095346 2.163380 11 H 3.426603 3.499062 3.115389 2.163379 1.095346 12 H 2.123264 4.377915 4.333736 3.486444 2.128893 13 H 2.240459 4.977910 4.818556 4.611657 4.549940 14 H 4.977892 2.240460 3.655303 4.549937 4.611646 15 S 3.601777 3.601623 4.399493 4.953404 4.953503 16 O 4.329220 4.171103 4.758440 5.451444 5.765987 17 O 4.171393 4.329120 5.318307 5.766074 5.451767 6 7 8 9 10 6 C 0.000000 7 C 2.621768 0.000000 8 C 4.128065 4.797751 0.000000 9 H 4.333737 4.770289 3.234941 0.000000 10 H 3.115392 4.201028 4.592769 2.475834 0.000000 11 H 2.125359 4.592771 4.201022 4.074677 2.705096 12 H 1.098171 3.234939 4.770272 5.371274 4.074679 13 H 3.655303 1.033658 5.412737 5.307199 4.953871 14 H 4.818535 5.412729 1.033658 4.229145 5.604738 15 S 4.399708 3.269213 3.269136 4.925961 5.813693 16 O 5.318397 3.712699 4.006800 4.994221 6.162248 17 O 4.758873 4.006929 3.712582 5.993422 6.711951 11 12 13 14 15 11 H 0.000000 12 H 2.475832 0.000000 13 H 5.604741 4.229141 0.000000 14 H 4.953862 5.307174 5.970774 0.000000 15 S 5.813837 4.926304 3.342266 3.342268 0.000000 16 O 6.711892 5.993657 3.459974 4.168651 1.407064 17 O 6.162649 4.994828 4.168633 3.459849 1.407064 16 17 16 O 0.000000 17 O 2.625112 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2848083 0.6256077 0.5155497 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.5225271765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000119 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120178424777 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.17D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.53D-03 Max=1.30D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.73D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.09D-04 Max=2.05D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.25D-05 Max=6.98D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.32D-05 Max=1.17D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.79D-06 Max=2.30D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.42D-07 Max=5.02D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.44D-07 Max=1.34D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.58D-08 Max=3.35D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=8.45D-08 NDo= 54 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 -0.000124678 0.000184167 -0.000194564 2 6 -0.000124623 -0.000184132 0.000194546 3 6 -0.000010845 -0.000051761 0.000066774 4 6 0.000110316 0.000003403 -0.000021585 5 6 0.000110312 -0.000003382 0.000021621 6 6 -0.000010887 0.000051777 -0.000066769 7 6 -0.000292561 0.000276430 -0.000234362 8 6 -0.000292468 -0.000276401 0.000234334 9 1 0.000001052 -0.000001773 0.000004148 10 1 0.000030232 0.000007382 0.000000603 11 1 0.000030236 -0.000007379 -0.000000601 12 1 0.000001048 0.000001775 -0.000004148 13 1 -0.000035425 0.000029845 -0.000022969 14 1 -0.000035415 -0.000029841 0.000022966 15 16 0.000340494 0.000000081 -0.000000027 16 8 0.000151633 0.000217728 -0.000100671 17 8 0.000151578 -0.000217917 0.000100704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340494 RMS 0.000135226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.021829943 at pt 190 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 13.95162 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980013 1.752599 -0.692926 2 6 0 -0.979904 -1.752458 0.693043 3 6 0 -1.970267 -1.639720 -0.311151 4 6 0 -2.792160 -0.587304 -0.441417 5 6 0 -2.792248 0.587270 0.441393 6 6 0 -1.970442 1.639762 0.311193 7 6 0 -0.130343 1.858637 -1.543452 8 6 0 -0.130285 -1.858407 1.543631 9 1 0 -2.027757 -2.494676 -0.997952 10 1 0 -3.542835 -0.551164 -1.238252 11 1 0 -3.542980 0.551060 1.238171 12 1 0 -2.028064 2.494711 0.997992 13 1 0 0.584392 1.955702 -2.283814 14 1 0 0.584407 -1.955393 2.284046 15 16 0 2.107323 -0.000039 -0.000054 16 8 0 2.613933 -0.635430 -1.148654 17 8 0 2.614187 0.635208 1.148514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.769129 0.000000 3 C 3.554459 1.414897 0.000000 4 C 2.970232 2.434924 1.341662 0.000000 5 C 2.434926 2.970226 2.490273 1.469346 0.000000 6 C 1.414897 3.554452 3.338011 2.490274 1.341662 7 C 1.206888 4.331705 4.140337 3.779203 3.555519 8 C 4.331695 1.206888 2.621751 3.555517 3.779195 9 H 4.385219 2.123287 1.098158 2.128876 3.486338 10 H 3.488948 3.426605 2.125427 1.095338 2.163474 11 H 3.426606 3.488942 3.110200 2.163474 1.095338 12 H 2.123286 4.385211 4.337132 3.486339 2.128875 13 H 2.240433 5.005911 4.831640 4.611118 4.549841 14 H 5.005894 2.240434 3.655278 4.549838 4.611107 15 S 3.617106 3.616950 4.405914 4.954253 4.954352 16 O 4.338988 4.189900 4.767064 5.452370 5.766284 17 O 4.190195 4.338882 5.321949 5.766368 5.452692 6 7 8 9 10 6 C 0.000000 7 C 2.621751 0.000000 8 C 4.140322 4.831821 0.000000 9 H 4.337133 4.780071 3.234947 0.000000 10 H 3.110202 4.188721 4.592740 2.475973 0.000000 11 H 2.125426 4.592741 4.188715 4.070953 2.710640 12 H 1.098158 3.234946 4.780054 5.373805 4.070955 13 H 3.655278 1.033636 5.450461 5.318141 4.940807 14 H 4.831620 5.450453 1.033637 4.229154 5.604692 15 S 4.406131 3.293008 3.292930 4.931318 5.810435 16 O 5.322043 3.729247 4.034204 5.002478 6.157996 17 O 4.767499 4.034340 3.729123 5.995926 6.709176 11 12 13 14 15 11 H 0.000000 12 H 2.475972 0.000000 13 H 5.604694 4.229150 0.000000 14 H 4.940799 5.318117 6.013486 0.000000 15 S 5.810580 4.931663 3.370430 3.370430 0.000000 16 O 6.709118 5.996166 3.481607 4.200560 1.407003 17 O 6.158395 5.003089 4.200552 3.481473 1.407003 16 17 16 O 0.000000 17 O 2.625167 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739060 0.6243614 0.5133440 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.2205942617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000119 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120106372917 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.18D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.55D-03 Max=1.31D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.75D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.09D-04 Max=2.06D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.26D-05 Max=7.00D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.31D-05 Max=1.19D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.78D-06 Max=2.35D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.33D-07 Max=4.97D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.42D-07 Max=1.34D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.54D-08 Max=3.32D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=7.74D-09 Max=8.38D-08 NDo= 54 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 -0.000122962 0.000180365 -0.000190865 2 6 -0.000122901 -0.000180334 0.000190844 3 6 -0.000010209 -0.000050426 0.000065928 4 6 0.000110004 0.000002801 -0.000020810 5 6 0.000109997 -0.000002780 0.000020844 6 6 -0.000010247 0.000050441 -0.000065923 7 6 -0.000289088 0.000269825 -0.000228109 8 6 -0.000289006 -0.000269796 0.000228086 9 1 0.000001092 -0.000001746 0.000004163 10 1 0.000030073 0.000007037 0.000000952 11 1 0.000030077 -0.000007034 -0.000000950 12 1 0.000001088 0.000001748 -0.000004164 13 1 -0.000035219 0.000029090 -0.000022104 14 1 -0.000035209 -0.000029087 0.000022102 15 16 0.000333737 0.000000093 -0.000000027 16 8 0.000149415 0.000214500 -0.000096858 17 8 0.000149359 -0.000214696 0.000096889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333737 RMS 0.000132690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 9 Maximum DWI gradient std dev = 0.022282474 at pt 190 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 14.21994 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986403 1.760543 -0.700438 2 6 0 -0.986291 -1.760401 0.700555 3 6 0 -1.970807 -1.642600 -0.308791 4 6 0 -2.787542 -0.586614 -0.442356 5 6 0 -2.787630 0.586581 0.442333 6 6 0 -1.970983 1.642644 0.308833 7 6 0 -0.141639 1.870871 -1.555276 8 6 0 -0.141578 -1.870640 1.555454 9 1 0 -2.027898 -2.496413 -0.997027 10 1 0 -3.533289 -0.545999 -1.243579 11 1 0 -3.533435 0.545896 1.243500 12 1 0 -2.028208 2.496448 0.997067 13 1 0 0.569472 1.971112 -2.298671 14 1 0 0.569491 -1.970803 2.298901 15 16 0 2.112704 -0.000038 -0.000055 16 8 0 2.619110 -0.628579 -1.152440 17 8 0 2.619362 0.628351 1.152302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.789437 0.000000 3 C 3.564242 1.414895 0.000000 4 C 2.969824 2.434856 1.341641 0.000000 5 C 2.434857 2.969819 2.490108 1.469375 0.000000 6 C 1.414895 3.564236 3.342796 2.490109 1.341641 7 C 1.206874 4.357562 4.152597 3.778707 3.555434 8 C 4.357553 1.206874 2.621734 3.555431 3.778699 9 H 4.392533 2.123309 1.098146 2.128861 3.486230 10 H 3.478759 3.426606 2.125492 1.095330 2.163573 11 H 3.426607 3.478754 3.104984 2.163572 1.095330 12 H 2.123308 4.392525 4.340540 3.486231 2.128860 13 H 2.240409 5.033880 4.844745 4.610576 4.549743 14 H 5.033864 2.240410 3.655255 4.549740 4.610566 15 S 3.632443 3.632287 4.412300 4.955009 4.955108 16 O 4.348785 4.208744 4.775701 5.453243 5.766519 17 O 4.209044 4.348672 5.325567 5.766601 5.453564 6 7 8 9 10 6 C 0.000000 7 C 2.621734 0.000000 8 C 4.152583 4.865752 0.000000 9 H 4.340541 4.789863 3.234958 0.000000 10 H 3.104986 4.176327 4.592708 2.476106 0.000000 11 H 2.125491 4.592709 4.176320 4.067215 2.716210 12 H 1.098146 3.234956 4.789846 5.376344 4.067217 13 H 3.655254 1.033617 5.488072 5.329108 4.927648 14 H 4.844726 5.488064 1.033617 4.229165 5.604644 15 S 4.412518 3.316787 3.316707 4.936641 5.807036 16 O 5.325666 3.745833 4.061626 5.010752 6.153628 17 O 4.776139 4.061769 3.745701 5.998399 6.706300 11 12 13 14 15 11 H 0.000000 12 H 2.476105 0.000000 13 H 5.604646 4.229161 0.000000 14 H 4.927640 5.329084 6.056101 0.000000 15 S 5.807181 4.936987 3.398622 3.398621 0.000000 16 O 6.706245 5.998644 3.503320 4.232524 1.406948 17 O 6.154025 5.011367 4.232526 3.503179 1.406948 16 17 16 O 0.000000 17 O 2.625206 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2631520 0.6231349 0.5111396 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.9216965911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000118 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120035714358 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.19D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.56D-03 Max=1.32D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-03 Max=1.76D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.08D-04 Max=2.06D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.26D-05 Max=7.02D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.31D-05 Max=1.20D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.76D-06 Max=2.40D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.25D-07 Max=4.92D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.40D-07 Max=1.33D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.50D-08 Max=3.27D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=8.29D-08 NDo= 54 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 -0.000120982 0.000176590 -0.000187132 2 6 -0.000120927 -0.000176558 0.000187118 3 6 -0.000009429 -0.000049096 0.000065148 4 6 0.000109887 0.000002138 -0.000020005 5 6 0.000109884 -0.000002117 0.000020037 6 6 -0.000009472 0.000049109 -0.000065142 7 6 -0.000285159 0.000263271 -0.000221784 8 6 -0.000285078 -0.000263245 0.000221757 9 1 0.000001137 -0.000001725 0.000004187 10 1 0.000029937 0.000006681 0.000001315 11 1 0.000029942 -0.000006680 -0.000001313 12 1 0.000001133 0.000001726 -0.000004186 13 1 -0.000034950 0.000028342 -0.000021244 14 1 -0.000034940 -0.000028341 0.000021242 15 16 0.000325888 0.000000105 -0.000000024 16 8 0.000146593 0.000211168 -0.000093051 17 8 0.000146535 -0.000211371 0.000093078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325888 RMS 0.000130030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 9 Maximum DWI gradient std dev = 0.022770855 at pt 190 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 14.48825 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992818 1.768478 -0.707936 2 6 0 -0.992704 -1.768335 0.708052 3 6 0 -1.971314 -1.645488 -0.306418 4 6 0 -2.782833 -0.585932 -0.443279 5 6 0 -2.782922 0.585900 0.443258 6 6 0 -1.971492 1.645532 0.306460 7 6 0 -0.152995 1.883065 -1.567053 8 6 0 -0.152930 -1.882832 1.567229 9 1 0 -2.028007 -2.498169 -0.996068 10 1 0 -3.523593 -0.540865 -1.248869 11 1 0 -3.523739 0.540762 1.248791 12 1 0 -2.028319 2.498206 0.996109 13 1 0 0.554435 1.986495 -2.313492 14 1 0 0.554457 -1.986184 2.313721 15 16 0 2.118052 -0.000036 -0.000056 16 8 0 2.624288 -0.621698 -1.156181 17 8 0 2.624540 0.621464 1.156045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.809733 0.000000 3 C 3.574050 1.414892 0.000000 4 C 2.969418 2.434790 1.341623 0.000000 5 C 2.434792 2.969413 2.489942 1.469401 0.000000 6 C 1.414891 3.574044 3.347601 2.489943 1.341623 7 C 1.206861 4.383370 4.164873 3.778209 3.555348 8 C 4.383361 1.206861 2.621718 3.555346 3.778201 9 H 4.399876 2.123331 1.098133 2.128847 3.486120 10 H 3.468501 3.426605 2.125553 1.095322 2.163675 11 H 3.426606 3.468496 3.099740 2.163674 1.095322 12 H 2.123330 4.399868 4.343964 3.486121 2.128846 13 H 2.240387 5.061829 4.857885 4.610036 4.549647 14 H 5.061814 2.240388 3.655231 4.549644 4.610026 15 S 3.647773 3.647616 4.418628 4.955643 4.955743 16 O 4.358592 4.227620 4.784329 5.454033 5.766664 17 O 4.227925 4.358473 5.329140 5.766743 5.454354 6 7 8 9 10 6 C 0.000000 7 C 2.621718 0.000000 8 C 4.164860 4.899562 0.000000 9 H 4.343965 4.799677 3.234972 0.000000 10 H 3.099742 4.163846 4.592674 2.476232 0.000000 11 H 2.125553 4.592675 4.163840 4.063460 2.721805 12 H 1.098133 3.234970 4.799662 5.378897 4.063462 13 H 3.655231 1.033599 5.525582 5.340114 4.914396 14 H 4.857867 5.525575 1.033599 4.229178 5.604595 15 S 4.418847 3.340539 3.340459 4.941913 5.803464 16 O 5.329244 3.762440 4.089054 5.019027 6.149112 17 O 4.784769 4.089205 3.762302 6.000824 6.703295 11 12 13 14 15 11 H 0.000000 12 H 2.476230 0.000000 13 H 5.604597 4.229175 0.000000 14 H 4.914388 5.340092 6.098629 0.000000 15 S 5.803609 4.942261 3.426834 3.426831 0.000000 16 O 6.703241 6.001075 3.525101 4.264532 1.406898 17 O 6.149508 5.019645 4.264544 3.524951 1.406898 16 17 16 O 0.000000 17 O 2.625231 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2525381 0.6219338 0.5089402 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.6260192992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000117 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119966507789 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.20D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.58D-03 Max=1.33D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.18D-03 Max=1.77D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.07D-04 Max=2.06D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.26D-05 Max=7.04D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.31D-05 Max=1.21D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.74D-06 Max=2.44D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.17D-07 Max=4.87D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.38D-07 Max=1.31D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.45D-08 Max=3.23D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=7.48D-09 Max=8.16D-08 NDo= 54 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 -0.000118694 0.000172757 -0.000183334 2 6 -0.000118645 -0.000172729 0.000183322 3 6 -0.000008494 -0.000047736 0.000064404 4 6 0.000109925 0.000001411 -0.000019172 5 6 0.000109918 -0.000001389 0.000019204 6 6 -0.000008531 0.000047749 -0.000064399 7 6 -0.000280733 0.000256665 -0.000215321 8 6 -0.000280651 -0.000256640 0.000215297 9 1 0.000001190 -0.000001704 0.000004214 10 1 0.000029814 0.000006316 0.000001694 11 1 0.000029819 -0.000006313 -0.000001693 12 1 0.000001186 0.000001706 -0.000004214 13 1 -0.000034620 0.000027591 -0.000020381 14 1 -0.000034609 -0.000027590 0.000020377 15 16 0.000316930 0.000000115 -0.000000025 16 8 0.000143128 0.000207729 -0.000089236 17 8 0.000143069 -0.000207936 0.000089263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316930 RMS 0.000127216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 9 Maximum DWI gradient std dev = 0.023309490 at pt 190 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 14.75657 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999251 1.776408 -0.715424 2 6 0 -0.999135 -1.776263 0.715540 3 6 0 -1.971779 -1.648385 -0.304028 4 6 0 -2.778022 -0.585258 -0.444186 5 6 0 -2.778110 0.585226 0.444167 6 6 0 -1.971958 1.648430 0.304071 7 6 0 -0.164402 1.895224 -1.578787 8 6 0 -0.164334 -1.894990 1.578962 9 1 0 -2.028075 -2.499949 -0.995070 10 1 0 -3.513732 -0.535764 -1.254122 11 1 0 -3.513877 0.535661 1.254047 12 1 0 -2.028389 2.499987 0.995112 13 1 0 0.539290 2.001855 -2.328280 14 1 0 0.539317 -2.001543 2.328506 15 16 0 2.123350 -0.000034 -0.000057 16 8 0 2.629452 -0.614785 -1.159878 17 8 0 2.629702 0.614544 1.159745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.830030 0.000000 3 C 3.583889 1.414888 0.000000 4 C 2.969016 2.434727 1.341608 0.000000 5 C 2.434729 2.969012 2.489776 1.469423 0.000000 6 C 1.414888 3.583883 3.352428 2.489777 1.341608 7 C 1.206850 4.409142 4.177175 3.777713 3.555265 8 C 4.409134 1.206850 2.621702 3.555263 3.777706 9 H 4.407256 2.123353 1.098121 2.128834 3.486009 10 H 3.458170 3.426602 2.125611 1.095315 2.163779 11 H 3.426603 3.458166 3.094466 2.163778 1.095315 12 H 2.123352 4.407249 4.347408 3.486009 2.128833 13 H 2.240366 5.089771 4.871069 4.609503 4.549554 14 H 5.089756 2.240367 3.655209 4.549551 4.609494 15 S 3.663078 3.662920 4.424877 4.956126 4.956227 16 O 4.368390 4.246512 4.792925 5.454709 5.766690 17 O 4.246821 4.368264 5.332645 5.766766 5.455030 6 7 8 9 10 6 C 0.000000 7 C 2.621702 0.000000 8 C 4.177162 4.933265 0.000000 9 H 4.347409 4.809527 3.234988 0.000000 10 H 3.094468 4.151279 4.592638 2.476349 0.000000 11 H 2.125611 4.592640 4.151273 4.059687 2.727428 12 H 1.098121 3.234987 4.809512 5.381467 4.059689 13 H 3.655208 1.033582 5.563005 5.351173 4.901052 14 H 4.871052 5.562998 1.033583 4.229192 5.604546 15 S 4.425097 3.364254 3.364173 4.947116 5.799688 16 O 5.332754 3.779054 4.116480 5.027282 6.144415 17 O 4.793368 4.116639 3.778908 6.003181 6.700130 11 12 13 14 15 11 H 0.000000 12 H 2.476348 0.000000 13 H 5.604547 4.229189 0.000000 14 H 4.901045 5.351152 6.141079 0.000000 15 S 5.799834 4.947465 3.455058 3.455055 0.000000 16 O 6.700078 6.003438 3.546934 4.296578 1.406854 17 O 6.144809 5.027904 4.296600 3.546777 1.406854 16 17 16 O 0.000000 17 O 2.625242 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2420567 0.6207639 0.5067493 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.3337699399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000114 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119898825009 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.21D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.59D-03 Max=1.34D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.18D-03 Max=1.78D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.07D-04 Max=2.06D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.25D-05 Max=7.05D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.30D-05 Max=1.21D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.73D-06 Max=2.48D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.09D-07 Max=4.96D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.36D-07 Max=1.30D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.41D-08 Max=3.18D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=7.35D-09 Max=8.02D-08 NDo= 54 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 -0.000116065 0.000168827 -0.000179452 2 6 -0.000116011 -0.000168799 0.000179429 3 6 -0.000007385 -0.000046320 0.000063669 4 6 0.000110069 0.000000634 -0.000018313 5 6 0.000110067 -0.000000614 0.000018346 6 6 -0.000007423 0.000046332 -0.000063664 7 6 -0.000275821 0.000249930 -0.000208698 8 6 -0.000275747 -0.000249909 0.000208681 9 1 0.000001253 -0.000001684 0.000004246 10 1 0.000029698 0.000005934 0.000002089 11 1 0.000029702 -0.000005932 -0.000002086 12 1 0.000001250 0.000001686 -0.000004246 13 1 -0.000034226 0.000026831 -0.000019506 14 1 -0.000034218 -0.000026829 0.000019505 15 16 0.000306884 0.000000125 -0.000000026 16 8 0.000139017 0.000204181 -0.000085410 17 8 0.000138957 -0.000204394 0.000085437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306884 RMS 0.000124237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.023909924 at pt 190 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 15.02489 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005694 1.784337 -0.722906 2 6 0 -1.005574 -1.784191 0.723021 3 6 0 -1.972191 -1.651294 -0.301618 4 6 0 -2.773092 -0.584592 -0.445076 5 6 0 -2.773181 0.584561 0.445058 6 6 0 -1.972373 1.651340 0.301661 7 6 0 -0.175852 1.907356 -1.590482 8 6 0 -0.175781 -1.907121 1.590656 9 1 0 -2.028095 -2.501755 -0.994031 10 1 0 -3.503687 -0.530694 -1.259340 11 1 0 -3.503832 0.530591 1.259267 12 1 0 -2.028411 2.501794 0.994072 13 1 0 0.524047 2.017199 -2.343036 14 1 0 0.524078 -2.016885 2.343260 15 16 0 2.128585 -0.000033 -0.000059 16 8 0 2.634583 -0.607833 -1.163534 17 8 0 2.634832 0.607585 1.163404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.850337 0.000000 3 C 3.593767 1.414883 0.000000 4 C 2.968621 2.434668 1.341594 0.000000 5 C 2.434669 2.968616 2.489609 1.469441 0.000000 6 C 1.414883 3.593761 3.357282 2.489611 1.341594 7 C 1.206839 4.434891 4.189511 3.777223 3.555184 8 C 4.434883 1.206839 2.621687 3.555182 3.777216 9 H 4.414680 2.123373 1.098110 2.128823 3.485896 10 H 3.447767 3.426598 2.125666 1.095308 2.163886 11 H 3.426599 3.447763 3.089160 2.163885 1.095308 12 H 2.123372 4.414672 4.350875 3.485897 2.128822 13 H 2.240347 5.117715 4.884305 4.608979 4.549465 14 H 5.117701 2.240347 3.655187 4.549463 4.608971 15 S 3.678340 3.678181 4.431023 4.956429 4.956530 16 O 4.378155 4.265402 4.801467 5.455243 5.766566 17 O 4.265717 4.378023 5.336055 5.766640 5.455562 6 7 8 9 10 6 C 0.000000 7 C 2.621687 0.000000 8 C 4.189498 4.966878 0.000000 9 H 4.350876 4.819421 3.235007 0.000000 10 H 3.089162 4.138627 4.592602 2.476457 0.000000 11 H 2.125665 4.592603 4.138621 4.055894 2.733077 12 H 1.098110 3.235005 4.819407 5.384056 4.055896 13 H 3.655187 1.033567 5.600355 5.362293 4.887617 14 H 4.884288 5.600348 1.033568 4.229207 5.604496 15 S 4.431244 3.387920 3.387840 4.952230 5.795677 16 O 5.336169 3.795656 4.143894 5.035498 6.139502 17 O 4.801913 4.144060 3.795502 6.005448 6.696774 11 12 13 14 15 11 H 0.000000 12 H 2.476456 0.000000 13 H 5.604498 4.229204 0.000000 14 H 4.887610 5.362273 6.183462 0.000000 15 S 5.795824 4.952580 3.483289 3.483286 0.000000 16 O 6.696724 6.005710 3.568806 4.328657 1.406816 17 O 6.139895 5.036123 4.328688 3.568640 1.406816 16 17 16 O 0.000000 17 O 2.625239 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317016 0.6196308 0.5045709 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.0451770960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000112 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119832742351 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.22D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.60D-03 Max=1.34D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.18D-03 Max=1.79D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.06D-04 Max=2.06D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.25D-05 Max=7.08D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.30D-05 Max=1.22D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.71D-06 Max=2.51D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=6.01D-07 Max=5.04D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.34D-07 Max=1.28D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.37D-08 Max=3.13D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=7.85D-08 NDo= 54 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 -0.000113078 0.000164757 -0.000175472 2 6 -0.000113029 -0.000164733 0.000175461 3 6 -0.000006098 -0.000044835 0.000062923 4 6 0.000110299 -0.000000187 -0.000017440 5 6 0.000110293 0.000000209 0.000017466 6 6 -0.000006132 0.000044844 -0.000062912 7 6 -0.000270457 0.000243050 -0.000201912 8 6 -0.000270382 -0.000243028 0.000201885 9 1 0.000001329 -0.000001660 0.000004276 10 1 0.000029582 0.000005541 0.000002499 11 1 0.000029586 -0.000005538 -0.000002497 12 1 0.000001325 0.000001661 -0.000004276 13 1 -0.000033783 0.000026054 -0.000018625 14 1 -0.000033773 -0.000026053 0.000018623 15 16 0.000295853 0.000000129 -0.000000024 16 8 0.000134260 0.000200518 -0.000081579 17 8 0.000134203 -0.000200730 0.000081605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295853 RMS 0.000121096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 13 Maximum DWI gradient std dev = 0.024584752 at pt 190 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 15.29321 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012136 1.792267 -0.730386 2 6 0 -1.012014 -1.792120 0.730500 3 6 0 -1.972540 -1.654217 -0.299186 4 6 0 -2.768030 -0.583935 -0.445949 5 6 0 -2.768120 0.583904 0.445932 6 6 0 -1.972724 1.654264 0.299230 7 6 0 -0.187337 1.919465 -1.602145 8 6 0 -0.187263 -1.919228 1.602318 9 1 0 -2.028055 -2.503589 -0.992947 10 1 0 -3.493442 -0.525657 -1.264524 11 1 0 -3.493587 0.525555 1.264453 12 1 0 -2.028373 2.503629 0.992989 13 1 0 0.508712 2.032531 -2.357766 14 1 0 0.508747 -2.032216 2.357987 15 16 0 2.133739 -0.000030 -0.000060 16 8 0 2.639663 -0.600837 -1.167153 17 8 0 2.639911 0.600582 1.167026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.870661 0.000000 3 C 3.603687 1.414878 0.000000 4 C 2.968232 2.434612 1.341583 0.000000 5 C 2.434613 2.968227 2.489443 1.469455 0.000000 6 C 1.414878 3.603681 3.362163 2.489445 1.341583 7 C 1.206830 4.460626 4.201887 3.776741 3.555106 8 C 4.460618 1.206830 2.621672 3.555104 3.776734 9 H 4.422149 2.123393 1.098099 2.128813 3.485783 10 H 3.437289 3.426592 2.125716 1.095301 2.163995 11 H 3.426593 3.437284 3.083821 2.163995 1.095301 12 H 2.123392 4.422142 4.354367 3.485783 2.128812 13 H 2.240329 5.145673 4.897599 4.608468 4.549381 14 H 5.145659 2.240330 3.655166 4.549379 4.608459 15 S 3.693540 3.693382 4.437042 4.956521 4.956623 16 O 4.387865 4.284273 4.809927 5.455600 5.766262 17 O 4.284593 4.387726 5.339345 5.766333 5.455919 6 7 8 9 10 6 C 0.000000 7 C 2.621671 0.000000 8 C 4.201875 5.000414 0.000000 9 H 4.354368 4.829365 3.235026 0.000000 10 H 3.083823 4.125887 4.592564 2.476556 0.000000 11 H 2.125715 4.592565 4.125881 4.052080 2.738753 12 H 1.098099 3.235024 4.829351 5.386666 4.052082 13 H 3.655165 1.033553 5.637645 5.373481 4.874089 14 H 4.897583 5.637638 1.033554 4.229222 5.604447 15 S 4.437263 3.411530 3.411449 4.957233 5.791401 16 O 5.339464 3.812227 4.171287 5.043650 6.134340 17 O 4.810376 4.171462 3.812065 6.007601 6.693196 11 12 13 14 15 11 H 0.000000 12 H 2.476554 0.000000 13 H 5.604449 4.229219 0.000000 14 H 4.874083 5.373461 6.225793 0.000000 15 S 5.791548 4.957583 3.511523 3.511519 0.000000 16 O 6.693148 6.007869 3.590701 4.360765 1.406782 17 O 6.134731 5.044279 4.360807 3.590527 1.406782 16 17 16 O 0.000000 17 O 2.625224 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2214666 0.6185406 0.5024089 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.7604872624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000108 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119768333695 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.23D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.62D-03 Max=1.35D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.18D-03 Max=1.80D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.05D-04 Max=2.06D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.25D-05 Max=7.10D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.30D-05 Max=1.23D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.70D-06 Max=2.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.94D-07 Max=5.10D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=1.32D-07 Max=1.27D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.34D-08 Max=3.08D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=7.66D-08 NDo= 54 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 -0.000109741 0.000160564 -0.000171421 2 6 -0.000109695 -0.000160536 0.000171401 3 6 -0.000004632 -0.000043270 0.000062140 4 6 0.000110585 -0.000001036 -0.000016554 5 6 0.000110582 0.000001057 0.000016584 6 6 -0.000004665 0.000043280 -0.000062134 7 6 -0.000264696 0.000236002 -0.000194966 8 6 -0.000264618 -0.000235986 0.000194947 9 1 0.000001420 -0.000001630 0.000004307 10 1 0.000029465 0.000005137 0.000002922 11 1 0.000029471 -0.000005135 -0.000002919 12 1 0.000001417 0.000001631 -0.000004306 13 1 -0.000033290 0.000025264 -0.000017729 14 1 -0.000033281 -0.000025263 0.000017728 15 16 0.000283878 0.000000141 -0.000000023 16 8 0.000128930 0.000196737 -0.000077738 17 8 0.000128870 -0.000196958 0.000077762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283878 RMS 0.000117805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 13 Maximum DWI gradient std dev = 0.025342822 at pt 190 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 15.56152 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018570 1.800200 -0.737866 2 6 0 -1.018446 -1.800053 0.737980 3 6 0 -1.972814 -1.657153 -0.296730 4 6 0 -2.762821 -0.583286 -0.446804 5 6 0 -2.762911 0.583256 0.446788 6 6 0 -1.972998 1.657201 0.296774 7 6 0 -0.198852 1.931555 -1.613780 8 6 0 -0.198775 -1.931317 1.613952 9 1 0 -2.027942 -2.505451 -0.991819 10 1 0 -3.482982 -0.520652 -1.269675 11 1 0 -3.483126 0.520550 1.269606 12 1 0 -2.028263 2.505492 0.991861 13 1 0 0.493291 2.047855 -2.372474 14 1 0 0.493330 -2.047540 2.372694 15 16 0 2.138798 -0.000028 -0.000061 16 8 0 2.644675 -0.593794 -1.170738 17 8 0 2.644922 0.593531 1.170613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.891008 0.000000 3 C 3.613651 1.414872 0.000000 4 C 2.967850 2.434559 1.341575 0.000000 5 C 2.434560 2.967846 2.489278 1.469465 0.000000 6 C 1.414872 3.613646 3.367074 2.489279 1.341575 7 C 1.206821 4.486357 4.214307 3.776267 3.555031 8 C 4.486350 1.206821 2.621657 3.555029 3.776260 9 H 4.429668 2.123411 1.098088 2.128803 3.485667 10 H 3.426733 3.426584 2.125762 1.095295 2.164107 11 H 3.426585 3.426729 3.078448 2.164107 1.095295 12 H 2.123410 4.429661 4.357884 3.485668 2.128803 13 H 2.240313 5.173651 4.910954 4.607969 4.549301 14 H 5.173638 2.240313 3.655145 4.549299 4.607961 15 S 3.708659 3.708501 4.442907 4.956373 4.956475 16 O 4.397494 4.303105 4.818280 5.455749 5.765745 17 O 4.303431 4.397348 5.342485 5.765814 5.456068 6 7 8 9 10 6 C 0.000000 7 C 2.621657 0.000000 8 C 4.214296 5.033888 0.000000 9 H 4.357885 4.839362 3.235046 0.000000 10 H 3.078450 4.113057 4.592526 2.476645 0.000000 11 H 2.125761 4.592527 4.113051 4.048244 2.744458 12 H 1.098088 3.235044 4.839349 5.389298 4.048246 13 H 3.655145 1.033540 5.674888 5.384740 4.860468 14 H 4.910939 5.674882 1.033541 4.229236 5.604399 15 S 4.443128 3.435071 3.434991 4.962101 5.786828 16 O 5.342609 3.828749 4.198651 5.051713 6.128892 17 O 4.818731 4.198833 3.828579 6.009614 6.689365 11 12 13 14 15 11 H 0.000000 12 H 2.476643 0.000000 13 H 5.604400 4.229233 0.000000 14 H 4.860462 5.384721 6.268084 0.000000 15 S 5.786975 4.962452 3.539754 3.539751 0.000000 16 O 6.689319 6.009888 3.612607 4.392900 1.406752 17 O 6.129281 5.052346 4.392953 3.612423 1.406752 16 17 16 O 0.000000 17 O 2.625197 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2113467 0.6174993 0.5002674 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.4799631441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000104 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119705664892 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.24D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.63D-03 Max=1.36D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.18D-03 Max=1.80D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.05D-04 Max=2.05D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.25D-05 Max=7.12D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.29D-05 Max=1.23D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.69D-06 Max=2.54D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.87D-07 Max=5.16D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.31D-07 Max=1.25D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.30D-08 Max=3.03D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=6.96D-09 Max=7.46D-08 NDo= 54 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 -0.000106080 0.000156239 -0.000167301 2 6 -0.000106030 -0.000156213 0.000167289 3 6 -0.000002990 -0.000041624 0.000061315 4 6 0.000110920 -0.000001911 -0.000015672 5 6 0.000110921 0.000001931 0.000015702 6 6 -0.000003022 0.000041636 -0.000061313 7 6 -0.000258599 0.000228826 -0.000187897 8 6 -0.000258525 -0.000228813 0.000187872 9 1 0.000001526 -0.000001594 0.000004333 10 1 0.000029347 0.000004725 0.000003358 11 1 0.000029352 -0.000004722 -0.000003355 12 1 0.000001523 0.000001595 -0.000004333 13 1 -0.000032763 0.000024457 -0.000016824 14 1 -0.000032753 -0.000024456 0.000016822 15 16 0.000271117 0.000000146 -0.000000017 16 8 0.000123059 0.000192840 -0.000073903 17 8 0.000122997 -0.000193062 0.000073922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271117 RMS 0.000114389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 13 Maximum DWI gradient std dev = 0.026193312 at pt 190 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 15.82984 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024986 1.808139 -0.745351 2 6 0 -1.024858 -1.807990 0.745464 3 6 0 -1.972998 -1.660103 -0.294250 4 6 0 -2.757449 -0.582646 -0.447642 5 6 0 -2.757540 0.582617 0.447628 6 6 0 -1.973184 1.660152 0.294295 7 6 0 -0.210391 1.943631 -1.625394 8 6 0 -0.210310 -1.943392 1.625563 9 1 0 -2.027745 -2.507341 -0.990645 10 1 0 -3.472288 -0.515679 -1.274794 11 1 0 -3.472431 0.515577 1.274728 12 1 0 -2.028067 2.507382 0.990688 13 1 0 0.477788 2.063176 -2.387167 14 1 0 0.477831 -2.062860 2.387385 15 16 0 2.143745 -0.000026 -0.000063 16 8 0 2.649599 -0.586698 -1.174289 17 8 0 2.649844 0.586428 1.174167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.911383 0.000000 3 C 3.623661 1.414866 0.000000 4 C 2.967476 2.434510 1.341569 0.000000 5 C 2.434511 2.967472 2.489113 1.469471 0.000000 6 C 1.414866 3.623656 3.372015 2.489114 1.341569 7 C 1.206813 4.512092 4.226774 3.775802 3.554960 8 C 4.512085 1.206813 2.621642 3.554958 3.775795 9 H 4.437236 2.123428 1.098077 2.128795 3.485551 10 H 3.416098 3.426575 2.125804 1.095289 2.164221 11 H 3.426576 3.416094 3.073041 2.164221 1.095290 12 H 2.123428 4.437229 4.361426 3.485551 2.128795 13 H 2.240298 5.201658 4.924374 4.607483 4.549226 14 H 5.201646 2.240298 3.655125 4.549225 4.607475 15 S 3.723677 3.723519 4.448593 4.955954 4.956056 16 O 4.407017 4.321879 4.826496 5.455658 5.764985 17 O 4.322210 4.406865 5.345448 5.765052 5.455976 6 7 8 9 10 6 C 0.000000 7 C 2.621642 0.000000 8 C 4.226764 5.067313 0.000000 9 H 4.361427 4.849415 3.235066 0.000000 10 H 3.073043 4.100133 4.592487 2.476724 0.000000 11 H 2.125803 4.592488 4.100128 4.044387 2.750191 12 H 1.098077 3.235065 4.849402 5.391950 4.044389 13 H 3.655124 1.033528 5.712099 5.396072 4.846748 14 H 4.924359 5.712093 1.033529 4.229250 5.604351 15 S 4.448814 3.458534 3.458455 4.966811 5.781925 16 O 5.345578 3.845205 4.225976 5.059658 6.123123 17 O 4.826950 4.226167 3.845026 6.011460 6.685248 11 12 13 14 15 11 H 0.000000 12 H 2.476722 0.000000 13 H 5.604353 4.229248 0.000000 14 H 4.846742 5.396054 6.310350 0.000000 15 S 5.782073 4.967162 3.567980 3.567977 0.000000 16 O 6.685204 6.011740 3.634511 4.425060 1.406727 17 O 6.123511 5.060295 4.425124 3.634317 1.406727 16 17 16 O 0.000000 17 O 2.625161 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2013371 0.6165131 0.4981504 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.2038815184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000098 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119644789526 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.24D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.64D-03 Max=1.36D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.18D-03 Max=1.80D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.04D-04 Max=2.04D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.24D-05 Max=7.14D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.29D-05 Max=1.23D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.68D-06 Max=2.56D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.81D-07 Max=5.20D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.29D-07 Max=1.24D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.26D-08 Max=2.97D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=6.82D-09 Max=7.24D-08 NDo= 54 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 -0.000102117 0.000151818 -0.000163152 2 6 -0.000102074 -0.000151798 0.000163141 3 6 -0.000001177 -0.000039907 0.000060445 4 6 0.000111293 -0.000002791 -0.000014796 5 6 0.000111291 0.000002814 0.000014828 6 6 -0.000001207 0.000039914 -0.000060441 7 6 -0.000252255 0.000221552 -0.000180730 8 6 -0.000252176 -0.000221536 0.000180705 9 1 0.000001649 -0.000001549 0.000004355 10 1 0.000029227 0.000004307 0.000003801 11 1 0.000029233 -0.000004303 -0.000003801 12 1 0.000001645 0.000001551 -0.000004355 13 1 -0.000032208 0.000023642 -0.000015910 14 1 -0.000032198 -0.000023640 0.000015907 15 16 0.000257694 0.000000153 -0.000000010 16 8 0.000116722 0.000188823 -0.000070075 17 8 0.000116657 -0.000189048 0.000070089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257694 RMS 0.000110877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 13 Maximum DWI gradient std dev = 0.027145735 at pt 190 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 16.09816 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031373 1.816083 -0.752841 2 6 0 -1.031243 -1.815933 0.752953 3 6 0 -1.973080 -1.663067 -0.291747 4 6 0 -2.751901 -0.582015 -0.448463 5 6 0 -2.751991 0.581986 0.448450 6 6 0 -1.973268 1.663117 0.291793 7 6 0 -0.221949 1.955695 -1.636991 8 6 0 -0.221864 -1.955456 1.637159 9 1 0 -2.027448 -2.509257 -0.989428 10 1 0 -3.461343 -0.510737 -1.279883 11 1 0 -3.461486 0.510636 1.279820 12 1 0 -2.027772 2.509300 0.989472 13 1 0 0.462204 2.078498 -2.401852 14 1 0 0.462251 -2.078180 2.402067 15 16 0 2.148565 -0.000023 -0.000064 16 8 0 2.654416 -0.579546 -1.177810 17 8 0 2.654659 0.579268 1.177691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.931788 0.000000 3 C 3.633718 1.414858 0.000000 4 C 2.967109 2.434465 1.341565 0.000000 5 C 2.434466 2.967105 2.488947 1.469473 0.000000 6 C 1.414858 3.633713 3.376984 2.488948 1.341565 7 C 1.206806 4.537838 4.239291 3.775345 3.554892 8 C 4.537831 1.206806 2.621627 3.554890 3.775338 9 H 4.444852 2.123444 1.098067 2.128788 3.485433 10 H 3.405381 3.426565 2.125842 1.095284 2.164338 11 H 3.426565 3.405377 3.067598 2.164337 1.095284 12 H 2.123444 4.444846 4.364993 3.485433 2.128788 13 H 2.240284 5.229701 4.937860 4.607008 4.549156 14 H 5.229689 2.240285 3.655105 4.549155 4.607001 15 S 3.738572 3.738414 4.454071 4.955233 4.955335 16 O 4.416410 4.340573 4.834547 5.455292 5.763950 17 O 4.340910 4.416250 5.348204 5.764013 5.455609 6 7 8 9 10 6 C 0.000000 7 C 2.621627 0.000000 8 C 4.239280 5.100702 0.000000 9 H 4.364994 4.859523 3.235087 0.000000 10 H 3.067600 4.087113 4.592447 2.476793 0.000000 11 H 2.125841 4.592448 4.087107 4.040508 2.755954 12 H 1.098067 3.235086 4.859511 5.394623 4.040510 13 H 3.655104 1.033517 5.749290 5.407477 4.832925 14 H 4.937846 5.749285 1.033518 4.229264 5.604304 15 S 4.454293 3.481910 3.481831 4.971336 5.776662 16 O 5.348339 3.861576 4.253253 5.067457 6.116997 17 O 4.835003 4.253453 3.861388 6.013113 6.680813 11 12 13 14 15 11 H 0.000000 12 H 2.476791 0.000000 13 H 5.604305 4.229261 0.000000 14 H 4.832920 5.407459 6.352607 0.000000 15 S 5.776811 4.971687 3.596200 3.596196 0.000000 16 O 6.680770 6.013399 3.656402 4.457242 1.406705 17 O 6.117382 5.068098 4.457318 3.656198 1.406705 16 17 16 O 0.000000 17 O 2.625117 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1914337 0.6155882 0.4960621 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.9325298811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000093 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119585745872 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.25D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.65D-03 Max=1.37D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.18D-03 Max=1.80D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.03D-04 Max=2.03D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.24D-05 Max=7.16D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.29D-05 Max=1.24D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.67D-06 Max=2.57D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.74D-07 Max=5.23D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.27D-07 Max=1.22D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.22D-08 Max=2.92D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=7.01D-08 NDo= 54 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 -0.000097902 0.000147334 -0.000159007 2 6 -0.000097861 -0.000147314 0.000158986 3 6 0.000000794 -0.000038127 0.000059528 4 6 0.000111700 -0.000003675 -0.000013947 5 6 0.000111705 0.000003696 0.000013980 6 6 0.000000760 0.000038138 -0.000059523 7 6 -0.000245738 0.000214228 -0.000173504 8 6 -0.000245656 -0.000214214 0.000173481 9 1 0.000001784 -0.000001497 0.000004374 10 1 0.000029108 0.000003887 0.000004255 11 1 0.000029113 -0.000003885 -0.000004255 12 1 0.000001783 0.000001499 -0.000004372 13 1 -0.000031637 0.000022820 -0.000014990 14 1 -0.000031627 -0.000022820 0.000014988 15 16 0.000243743 0.000000160 -0.000000004 16 8 0.000110000 0.000184690 -0.000066260 17 8 0.000109933 -0.000184920 0.000066270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245738 RMS 0.000107302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 13 Maximum DWI gradient std dev = 0.028206627 at pt 190 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 16.36647 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037722 1.824034 -0.760338 2 6 0 -1.037589 -1.823883 0.760449 3 6 0 -1.973046 -1.666044 -0.289222 4 6 0 -2.746159 -0.581391 -0.449269 5 6 0 -2.746250 0.581362 0.449258 6 6 0 -1.973235 1.666095 0.289268 7 6 0 -0.233520 1.967753 -1.648577 8 6 0 -0.233431 -1.967512 1.648743 9 1 0 -2.027035 -2.511199 -0.988171 10 1 0 -3.450129 -0.505825 -1.284944 11 1 0 -3.450271 0.505724 1.284883 12 1 0 -2.027361 2.511242 0.988215 13 1 0 0.446541 2.093824 -2.416536 14 1 0 0.446594 -2.093505 2.416748 15 16 0 2.153241 -0.000020 -0.000066 16 8 0 2.659106 -0.572339 -1.181301 17 8 0 2.659349 0.572052 1.181185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.952226 0.000000 3 C 3.643820 1.414850 0.000000 4 C 2.966747 2.434423 1.341564 0.000000 5 C 2.434424 2.966743 2.488782 1.469471 0.000000 6 C 1.414850 3.643816 3.381982 2.488783 1.341564 7 C 1.206800 4.563599 4.251856 3.774895 3.554828 8 C 4.563592 1.206800 2.621612 3.554826 3.774889 9 H 4.452515 2.123459 1.098058 2.128783 3.485313 10 H 3.394578 3.426552 2.125876 1.095279 2.164458 11 H 3.426553 3.394574 3.062120 2.164457 1.095279 12 H 2.123459 4.452509 4.368583 3.485313 2.128782 13 H 2.240272 5.257786 4.951411 4.606544 4.549091 14 H 5.257774 2.240272 3.655086 4.549089 4.606537 15 S 3.753323 3.753166 4.459315 4.954180 4.954282 16 O 4.425648 4.359165 4.842399 5.454617 5.762606 17 O 4.359507 4.425480 5.350724 5.762666 5.454933 6 7 8 9 10 6 C 0.000000 7 C 2.621612 0.000000 8 C 4.251846 5.134065 0.000000 9 H 4.368584 4.869686 3.235109 0.000000 10 H 3.062122 4.073990 4.592406 2.476852 0.000000 11 H 2.125875 4.592407 4.073985 4.036608 2.761746 12 H 1.098058 3.235107 4.869674 5.397316 4.036609 13 H 3.655085 1.033508 5.786476 5.418952 4.818995 14 H 4.951398 5.786470 1.033508 4.229277 5.604257 15 S 4.459536 3.505188 3.505110 4.975649 5.771006 16 O 5.350864 3.877847 4.280470 5.075076 6.110477 17 O 4.842859 4.280679 3.877650 6.014544 6.676026 11 12 13 14 15 11 H 0.000000 12 H 2.476851 0.000000 13 H 5.604259 4.229274 0.000000 14 H 4.818991 5.418936 6.394870 0.000000 15 S 5.771154 4.976000 3.624409 3.624405 0.000000 16 O 6.675985 6.014836 3.678271 4.489445 1.406686 17 O 6.110860 5.075721 4.489532 3.678056 1.406686 16 17 16 O 0.000000 17 O 2.625066 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1816326 0.6147310 0.4940063 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.6662042700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000086 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119528554910 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.25D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.67D-03 Max=1.38D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.17D-03 Max=1.80D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.03D-04 Max=2.01D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.23D-05 Max=7.18D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.29D-05 Max=1.24D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.66D-06 Max=2.57D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.68D-07 Max=5.25D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.26D-07 Max=1.20D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.19D-08 Max=2.87D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=6.77D-08 NDo= 54 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 -0.000093483 0.000142835 -0.000154888 2 6 -0.000093436 -0.000142815 0.000154868 3 6 0.000002900 -0.000036294 0.000058567 4 6 0.000112148 -0.000004550 -0.000013127 5 6 0.000112147 0.000004572 0.000013157 6 6 0.000002875 0.000036302 -0.000058562 7 6 -0.000239135 0.000206915 -0.000166269 8 6 -0.000239054 -0.000206901 0.000166245 9 1 0.000001936 -0.000001438 0.000004384 10 1 0.000028990 0.000003469 0.000004716 11 1 0.000028996 -0.000003465 -0.000004714 12 1 0.000001933 0.000001439 -0.000004385 13 1 -0.000031059 0.000022000 -0.000014065 14 1 -0.000031049 -0.000022001 0.000014065 15 16 0.000229423 0.000000166 0.000000002 16 8 0.000102970 0.000180440 -0.000062469 17 8 0.000102898 -0.000180674 0.000062474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239135 RMS 0.000103702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.029382770 at pt 285 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 16.63479 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044024 1.831992 -0.767843 2 6 0 -1.043888 -1.831840 0.767954 3 6 0 -1.972881 -1.669033 -0.286676 4 6 0 -2.740209 -0.580774 -0.450060 5 6 0 -2.740300 0.580746 0.450050 6 6 0 -1.973072 1.669085 0.286723 7 6 0 -0.245100 1.979806 -1.660156 8 6 0 -0.245007 -1.979564 1.660320 9 1 0 -2.026491 -2.513163 -0.986877 10 1 0 -3.438630 -0.500941 -1.289978 11 1 0 -3.438771 0.500840 1.289920 12 1 0 -2.026819 2.513208 0.986921 13 1 0 0.430801 2.109159 -2.431224 14 1 0 0.430859 -2.108839 2.431433 15 16 0 2.157758 -0.000017 -0.000067 16 8 0 2.663652 -0.565076 -1.184761 17 8 0 2.663892 0.564780 1.184648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.972699 0.000000 3 C 3.653967 1.414842 0.000000 4 C 2.966390 2.434385 1.341565 0.000000 5 C 2.434386 2.966386 2.488615 1.469464 0.000000 6 C 1.414842 3.653962 3.387007 2.488616 1.341565 7 C 1.206794 4.589382 4.264470 3.774450 3.554767 8 C 4.589375 1.206794 2.621597 3.554765 3.774444 9 H 4.460224 2.123474 1.098049 2.128778 3.485191 10 H 3.383687 3.426538 2.125905 1.095275 2.164580 11 H 3.426538 3.383683 3.056606 2.164580 1.095275 12 H 2.123473 4.460218 4.372196 3.485191 2.128778 13 H 2.240261 5.285917 4.965028 4.606089 4.549030 14 H 5.285906 2.240261 3.655067 4.549028 4.606083 15 S 3.767910 3.767753 4.464295 4.952762 4.952864 16 O 4.434705 4.377629 4.850021 5.453599 5.760921 17 O 4.377978 4.434530 5.352979 5.760978 5.453914 6 7 8 9 10 6 C 0.000000 7 C 2.621597 0.000000 8 C 4.264460 5.167415 0.000000 9 H 4.372197 4.879901 3.235130 0.000000 10 H 3.056608 4.060760 4.592365 2.476902 0.000000 11 H 2.125905 4.592366 4.060755 4.032686 2.767569 12 H 1.098048 3.235129 4.879889 5.400026 4.032687 13 H 3.655066 1.033499 5.823668 5.430496 4.804952 14 H 4.965015 5.823662 1.033500 4.229289 5.604211 15 S 4.464516 3.528359 3.528281 4.979722 5.764924 16 O 5.353124 3.894003 4.307616 5.082484 6.103525 17 O 4.850484 4.307835 3.893796 6.015725 6.670855 11 12 13 14 15 11 H 0.000000 12 H 2.476901 0.000000 13 H 5.604212 4.229287 0.000000 14 H 4.804947 5.430480 6.437153 0.000000 15 S 5.765072 4.980073 3.652605 3.652602 0.000000 16 O 6.670816 6.016024 3.700111 4.521662 1.406669 17 O 6.103906 5.083133 4.521762 3.699885 1.406670 16 17 16 O 0.000000 17 O 2.625009 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1719306 0.6139480 0.4919872 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.4052046648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000079 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119473219249 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.26D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.68D-03 Max=1.38D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.17D-03 Max=1.80D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.02D-04 Max=2.00D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.23D-05 Max=7.20D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.29D-05 Max=1.24D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.65D-06 Max=2.57D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.62D-07 Max=5.27D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.24D-07 Max=1.18D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.16D-08 Max=2.81D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=6.41D-09 Max=6.51D-08 NDo= 54 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 -0.000088903 0.000138362 -0.000150843 2 6 -0.000088858 -0.000138339 0.000150818 3 6 0.000005130 -0.000034435 0.000057571 4 6 0.000112639 -0.000005406 -0.000012343 5 6 0.000112641 0.000005428 0.000012376 6 6 0.000005097 0.000034442 -0.000057567 7 6 -0.000232532 0.000199676 -0.000159059 8 6 -0.000232454 -0.000199667 0.000159039 9 1 0.000002102 -0.000001370 0.000004391 10 1 0.000028879 0.000003054 0.000005179 11 1 0.000028884 -0.000003049 -0.000005179 12 1 0.000002098 0.000001372 -0.000004392 13 1 -0.000030484 0.000021186 -0.000013141 14 1 -0.000030473 -0.000021187 0.000013137 15 16 0.000214828 0.000000168 0.000000003 16 8 0.000095739 0.000176072 -0.000058724 17 8 0.000095666 -0.000176308 0.000058731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232532 RMS 0.000100113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.030674459 at pt 285 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 16.90310 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050267 1.839958 -0.775355 2 6 0 -1.050128 -1.839805 0.775465 3 6 0 -1.972570 -1.672033 -0.284112 4 6 0 -2.734035 -0.580162 -0.450837 5 6 0 -2.734126 0.580136 0.450830 6 6 0 -1.972764 1.672085 0.284159 7 6 0 -0.256684 1.991859 -1.671733 8 6 0 -0.256588 -1.991616 1.671895 9 1 0 -2.025799 -2.515148 -0.985550 10 1 0 -3.426826 -0.496083 -1.294987 11 1 0 -3.426967 0.495983 1.294932 12 1 0 -2.026129 2.515193 0.985594 13 1 0 0.414985 2.124507 -2.445922 14 1 0 0.415048 -2.124187 2.446128 15 16 0 2.162098 -0.000014 -0.000069 16 8 0 2.668032 -0.557760 -1.188189 17 8 0 2.668271 0.557455 1.188080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.993206 0.000000 3 C 3.664156 1.414833 0.000000 4 C 2.966036 2.434349 1.341568 0.000000 5 C 2.434350 2.966032 2.488447 1.469454 0.000000 6 C 1.414833 3.664152 3.392058 2.488448 1.341568 7 C 1.206789 4.615190 4.277132 3.774009 3.554708 8 C 4.615184 1.206789 2.621583 3.554706 3.774004 9 H 4.467974 2.123487 1.098040 2.128775 3.485067 10 H 3.372704 3.426522 2.125932 1.095271 2.164706 11 H 3.426522 3.372701 3.051056 2.164706 1.095271 12 H 2.123486 4.467968 4.375830 3.485067 2.128775 13 H 2.240251 5.314100 4.978710 4.605641 4.548972 14 H 5.314089 2.240252 3.655048 4.548971 4.605635 15 S 3.782309 3.782153 4.468983 4.950948 4.951050 16 O 4.443561 4.395941 4.857381 5.452203 5.758863 17 O 4.396296 4.443377 5.354939 5.758918 5.452517 6 7 8 9 10 6 C 0.000000 7 C 2.621582 0.000000 8 C 4.277123 5.200761 0.000000 9 H 4.375831 4.890166 3.235152 0.000000 10 H 3.051057 4.047418 4.592322 2.476944 0.000000 11 H 2.125931 4.592323 4.047413 4.028743 2.773422 12 H 1.098040 3.235151 4.890155 5.402753 4.028745 13 H 3.655047 1.033491 5.860878 5.442105 4.790789 14 H 4.978698 5.860873 1.033492 4.229302 5.604164 15 S 4.469204 3.551412 3.551335 4.983528 5.758383 16 O 5.355091 3.910030 4.334677 5.089645 6.096106 17 O 4.857847 4.334905 3.909813 6.016631 6.665266 11 12 13 14 15 11 H 0.000000 12 H 2.476943 0.000000 13 H 5.604165 4.229300 0.000000 14 H 4.790785 5.442091 6.479471 0.000000 15 S 5.758532 4.983879 3.680787 3.680784 0.000000 16 O 6.665229 6.016937 3.721918 4.553887 1.406655 17 O 6.096484 5.090298 4.554000 3.721680 1.406656 16 17 16 O 0.000000 17 O 2.624949 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1623245 0.6132455 0.4900087 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.1498312254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000071 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119419722856 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.26D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.69D-03 Max=1.39D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.17D-03 Max=1.79D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.01D-04 Max=1.99D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.22D-05 Max=7.21D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.28D-05 Max=1.24D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.64D-06 Max=2.57D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.57D-07 Max=5.27D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.22D-07 Max=1.17D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.12D-08 Max=2.76D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=6.27D-09 Max=6.25D-08 NDo= 54 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 -0.000084220 0.000133962 -0.000146891 2 6 -0.000084177 -0.000133943 0.000146874 3 6 0.000007458 -0.000032560 0.000056552 4 6 0.000113181 -0.000006241 -0.000011603 5 6 0.000113181 0.000006267 0.000011629 6 6 0.000007432 0.000032566 -0.000056546 7 6 -0.000226011 0.000192579 -0.000151928 8 6 -0.000225927 -0.000192567 0.000151899 9 1 0.000002277 -0.000001297 0.000004394 10 1 0.000028775 0.000002646 0.000005647 11 1 0.000028779 -0.000002642 -0.000005647 12 1 0.000002276 0.000001298 -0.000004393 13 1 -0.000029921 0.000020386 -0.000012221 14 1 -0.000029911 -0.000020386 0.000012220 15 16 0.000200145 0.000000177 0.000000021 16 8 0.000088371 0.000171585 -0.000055041 17 8 0.000088293 -0.000171828 0.000055034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226011 RMS 0.000096574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.032083850 at pt 285 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 17.17142 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056443 1.847932 -0.782875 2 6 0 -1.056301 -1.847778 0.782984 3 6 0 -1.972101 -1.675041 -0.281533 4 6 0 -2.727621 -0.579556 -0.451603 5 6 0 -2.727713 0.579530 0.451597 6 6 0 -1.972295 1.675095 0.281580 7 6 0 -0.268270 2.003914 -1.683309 8 6 0 -0.268169 -2.003670 1.683470 9 1 0 -2.024944 -2.517149 -0.984195 10 1 0 -3.414702 -0.491249 -1.299972 11 1 0 -3.414842 0.491150 1.299920 12 1 0 -2.025275 2.517196 0.984240 13 1 0 0.399091 2.139873 -2.460634 14 1 0 0.399160 -2.139552 2.460837 15 16 0 2.166247 -0.000011 -0.000070 16 8 0 2.672229 -0.550398 -1.191583 17 8 0 2.672466 0.550084 1.191477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.013749 0.000000 3 C 3.674386 1.414823 0.000000 4 C 2.965683 2.434317 1.341575 0.000000 5 C 2.434318 2.965680 2.488277 1.469439 0.000000 6 C 1.414823 3.674382 3.397133 2.488278 1.341575 7 C 1.206785 4.641026 4.289840 3.773570 3.554652 8 C 4.641021 1.206785 2.621568 3.554650 3.773565 9 H 4.475763 2.123499 1.098031 2.128774 3.484940 10 H 3.361628 3.426504 2.125954 1.095267 2.164836 11 H 3.426505 3.361624 3.045469 2.164836 1.095267 12 H 2.123499 4.475758 4.379482 3.484940 2.128773 13 H 2.240242 5.342339 4.992455 4.605197 4.548918 14 H 5.342328 2.240243 3.655029 4.548917 4.605191 15 S 3.796500 3.796344 4.473351 4.948707 4.948809 16 O 4.452193 4.414074 4.864444 5.450395 5.756401 17 O 4.414436 4.452001 5.356579 5.756452 5.450708 6 7 8 9 10 6 C 0.000000 7 C 2.621568 0.000000 8 C 4.289832 5.234113 0.000000 9 H 4.379483 4.900478 3.235174 0.000000 10 H 3.045471 4.033958 4.592278 2.476977 0.000000 11 H 2.125954 4.592279 4.033954 4.024781 2.779307 12 H 1.098031 3.235173 4.900467 5.405494 4.024782 13 H 3.655028 1.033484 5.898117 5.453776 4.776501 14 H 4.992443 5.898112 1.033485 4.229315 5.604117 15 S 4.473571 3.574337 3.574260 4.987040 5.751352 16 O 5.356737 3.925919 4.361636 5.096524 6.088184 17 O 4.864913 4.361875 3.925691 6.017236 6.659227 11 12 13 14 15 11 H 0.000000 12 H 2.476976 0.000000 13 H 5.604118 4.229313 0.000000 14 H 4.776497 5.453762 6.521836 0.000000 15 S 5.751501 4.987390 3.708951 3.708948 0.000000 16 O 6.659192 6.017548 3.743689 4.586112 1.406643 17 O 6.088559 5.097181 4.586238 3.743439 1.406644 16 17 16 O 0.000000 17 O 2.624887 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1528118 0.6126299 0.4880745 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.9003800353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000062 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119368031457 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.27D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.70D-03 Max=1.39D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.17D-03 Max=1.79D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.01D-04 Max=1.97D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.22D-05 Max=7.23D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.28D-05 Max=1.24D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.63D-06 Max=2.57D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.51D-07 Max=5.28D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.21D-07 Max=1.15D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.09D-08 Max=2.73D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=6.13D-09 Max=6.15D-08 NDo= 54 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 -0.000079488 0.000129685 -0.000143086 2 6 -0.000079446 -0.000129665 0.000143062 3 6 0.000009863 -0.000030694 0.000055516 4 6 0.000113781 -0.000007048 -0.000010904 5 6 0.000113782 0.000007071 0.000010932 6 6 0.000009841 0.000030701 -0.000055514 7 6 -0.000219644 0.000185684 -0.000144899 8 6 -0.000219559 -0.000185674 0.000144879 9 1 0.000002465 -0.000001216 0.000004391 10 1 0.000028682 0.000002246 0.000006113 11 1 0.000028688 -0.000002242 -0.000006113 12 1 0.000002462 0.000001218 -0.000004392 13 1 -0.000029377 0.000019604 -0.000011309 14 1 -0.000029366 -0.000019603 0.000011307 15 16 0.000185472 0.000000180 0.000000032 16 8 0.000080963 0.000166981 -0.000051435 17 8 0.000080882 -0.000167228 0.000051419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219644 RMS 0.000093119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 7 Maximum DWI gradient std dev = 0.033608735 at pt 285 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 17.43973 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062542 1.855915 -0.790400 2 6 0 -1.062397 -1.855759 0.790508 3 6 0 -1.971458 -1.678058 -0.278942 4 6 0 -2.720953 -0.578954 -0.452357 5 6 0 -2.721045 0.578929 0.452353 6 6 0 -1.971654 1.678113 0.278990 7 6 0 -0.279853 2.015977 -1.694888 8 6 0 -0.279747 -2.015732 1.695046 9 1 0 -2.023908 -2.519165 -0.982819 10 1 0 -3.402240 -0.486437 -1.304936 11 1 0 -3.402378 0.486338 1.304887 12 1 0 -2.024242 2.519212 0.982865 13 1 0 0.383120 2.155262 -2.475364 14 1 0 0.383195 -2.154940 2.475563 15 16 0 2.170189 -0.000008 -0.000071 16 8 0 2.676225 -0.542998 -1.194938 17 8 0 2.676460 0.542673 1.194836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.034327 0.000000 3 C 3.684655 1.414812 0.000000 4 C 2.965331 2.434288 1.341583 0.000000 5 C 2.434288 2.965328 2.488105 1.469420 0.000000 6 C 1.414812 3.684651 3.402230 2.488106 1.341583 7 C 1.206781 4.666895 4.302595 3.773131 3.554598 8 C 4.666889 1.206781 2.621553 3.554597 3.773126 9 H 4.483589 2.123511 1.098023 2.128774 3.484810 10 H 3.350454 3.426485 2.125973 1.095263 2.164970 11 H 3.426485 3.350451 3.039845 2.164970 1.095263 12 H 2.123511 4.483584 4.383152 3.484811 2.128773 13 H 2.240235 5.370636 5.006261 4.604755 4.548867 14 H 5.370626 2.240235 3.655011 4.548866 4.604750 15 S 3.810461 3.810307 4.477371 4.946010 4.946112 16 O 4.460584 4.432000 4.871176 5.448142 5.753504 17 O 4.432370 4.460382 5.357873 5.753552 5.448454 6 7 8 9 10 6 C 0.000000 7 C 2.621552 0.000000 8 C 4.302586 5.267478 0.000000 9 H 4.383153 4.910833 3.235198 0.000000 10 H 3.039847 4.020377 4.592232 2.477002 0.000000 11 H 2.125973 4.592233 4.020373 4.020799 2.785223 12 H 1.098023 3.235197 4.910823 5.408249 4.020800 13 H 3.655010 1.033478 5.935394 5.465505 4.762082 14 H 5.006250 5.935389 1.033479 4.229327 5.604069 15 S 4.477591 3.597124 3.597048 4.990230 5.743800 16 O 5.358038 3.941661 4.388476 5.103086 6.079723 17 O 4.871648 4.388726 3.941422 6.017516 6.652707 11 12 13 14 15 11 H 0.000000 12 H 2.477001 0.000000 13 H 5.604070 4.229326 0.000000 14 H 4.762079 5.465492 6.564261 0.000000 15 S 5.743949 4.990579 3.737094 3.737091 0.000000 16 O 6.652674 6.017835 3.765425 4.618324 1.406633 17 O 6.080095 5.103747 4.618464 3.765162 1.406633 16 17 16 O 0.000000 17 O 2.624824 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1433903 0.6121073 0.4861881 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.6571357977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000052 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119318093481 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.28D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.71D-03 Max=1.40D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.17D-03 Max=1.79D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.00D-04 Max=1.95D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.21D-05 Max=7.24D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.28D-05 Max=1.24D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.62D-06 Max=2.56D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.46D-07 Max=5.27D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.19D-07 Max=1.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 20 RMS=3.06D-08 Max=2.70D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=5.98D-09 Max=6.09D-08 NDo= 54 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 -0.000074757 0.000125568 -0.000139444 2 6 -0.000074718 -0.000125551 0.000139422 3 6 0.000012330 -0.000028852 0.000054479 4 6 0.000114452 -0.000007825 -0.000010254 5 6 0.000114453 0.000007848 0.000010285 6 6 0.000012305 0.000028860 -0.000054481 7 6 -0.000213504 0.000179055 -0.000138028 8 6 -0.000213413 -0.000179041 0.000138001 9 1 0.000002660 -0.000001133 0.000004386 10 1 0.000028603 0.000001857 0.000006579 11 1 0.000028609 -0.000001854 -0.000006579 12 1 0.000002658 0.000001134 -0.000004386 13 1 -0.000028861 0.000018849 -0.000010406 14 1 -0.000028850 -0.000018848 0.000010406 15 16 0.000170924 0.000000176 0.000000028 16 8 0.000073594 0.000162262 -0.000047920 17 8 0.000073514 -0.000162505 0.000047912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213504 RMS 0.000089782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.035246259 at pt 285 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 17.70804 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068555 1.863907 -0.797928 2 6 0 -1.068406 -1.863751 0.798035 3 6 0 -1.970628 -1.681081 -0.276344 4 6 0 -2.714017 -0.578355 -0.453103 5 6 0 -2.714109 0.578331 0.453101 6 6 0 -1.970826 1.681136 0.276392 7 6 0 -0.291430 2.028050 -1.706469 8 6 0 -0.291319 -2.027803 1.706625 9 1 0 -2.022678 -2.521191 -0.981427 10 1 0 -3.389424 -0.481643 -1.309880 11 1 0 -3.389561 0.481546 1.309833 12 1 0 -2.023013 2.521239 0.981473 13 1 0 0.367072 2.170680 -2.490112 14 1 0 0.367153 -2.170357 2.490308 15 16 0 2.173908 -0.000004 -0.000073 16 8 0 2.680001 -0.535571 -1.198250 17 8 0 2.680234 0.535237 1.198151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.054939 0.000000 3 C 3.694960 1.414801 0.000000 4 C 2.964978 2.434261 1.341594 0.000000 5 C 2.434262 2.964975 2.487930 1.469397 0.000000 6 C 1.414801 3.694956 3.407348 2.487931 1.341594 7 C 1.206778 4.692797 4.315392 3.772691 3.554546 8 C 4.692791 1.206778 2.621537 3.554545 3.772686 9 H 4.491448 2.123522 1.098015 2.128776 3.484678 10 H 3.339182 3.426463 2.125989 1.095259 2.165109 11 H 3.426463 3.339179 3.034186 2.165108 1.095259 12 H 2.123522 4.491443 4.386837 3.484678 2.128775 13 H 2.240228 5.398995 5.020127 4.604315 4.548819 14 H 5.398985 2.240229 3.654993 4.548818 4.604310 15 S 3.824174 3.824020 4.481018 4.942827 4.942929 16 O 4.468716 4.449693 4.877546 5.445412 5.750144 17 O 4.450069 4.468505 5.358798 5.750189 5.445723 6 7 8 9 10 6 C 0.000000 7 C 2.621537 0.000000 8 C 4.315384 5.300863 0.000000 9 H 4.386838 4.921229 3.235221 0.000000 10 H 3.034187 4.006670 4.592185 2.477020 0.000000 11 H 2.125989 4.592186 4.006666 4.016798 2.791170 12 H 1.098014 3.235220 4.921219 5.411014 4.016800 13 H 3.654992 1.033472 5.972717 5.477289 4.747529 14 H 5.020116 5.972712 1.033473 4.229341 5.604021 15 S 4.481237 3.619763 3.619687 4.993072 5.735698 16 O 5.358969 3.957252 4.415178 5.109294 6.070691 17 O 4.878021 4.415439 3.957000 6.017450 6.645676 11 12 13 14 15 11 H 0.000000 12 H 2.477019 0.000000 13 H 5.604021 4.229339 0.000000 14 H 4.747526 5.477275 6.606754 0.000000 15 S 5.735846 4.993420 3.765212 3.765208 0.000000 16 O 6.645644 6.017776 3.787129 4.650511 1.406624 17 O 6.071060 5.109960 4.650665 3.786853 1.406624 16 17 16 O 0.000000 17 O 2.624761 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1340580 0.6116835 0.4843530 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.4203663513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000042 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119269841482 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.29D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.72D-03 Max=1.40D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.16D-03 Max=1.78D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.99D-04 Max=1.93D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.21D-05 Max=7.26D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.28D-05 Max=1.25D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.61D-06 Max=2.56D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.41D-07 Max=5.27D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.18D-07 Max=1.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 17 RMS=3.02D-08 Max=2.68D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=5.83D-09 Max=6.02D-08 NDo= 54 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 -0.000070080 0.000121667 -0.000135996 2 6 -0.000070039 -0.000121644 0.000135967 3 6 0.000014835 -0.000027054 0.000053460 4 6 0.000115203 -0.000008568 -0.000009657 5 6 0.000115207 0.000008594 0.000009681 6 6 0.000014813 0.000027061 -0.000053457 7 6 -0.000207648 0.000172731 -0.000131336 8 6 -0.000207557 -0.000172723 0.000131314 9 1 0.000002860 -0.000001047 0.000004378 10 1 0.000028540 0.000001481 0.000007043 11 1 0.000028548 -0.000001479 -0.000007042 12 1 0.000002859 0.000001048 -0.000004378 13 1 -0.000028381 0.000018124 -0.000009518 14 1 -0.000028367 -0.000018125 0.000009517 15 16 0.000156616 0.000000175 0.000000032 16 8 0.000066335 0.000157424 -0.000044529 17 8 0.000066257 -0.000157666 0.000044521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207648 RMS 0.000086593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 7 Maximum DWI gradient std dev = 0.036986997 at pt 285 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 17.97635 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074473 1.871910 -0.805456 2 6 0 -1.074320 -1.871753 0.805561 3 6 0 -1.969599 -1.684108 -0.273742 4 6 0 -2.706799 -0.577757 -0.453842 5 6 0 -2.706890 0.577734 0.453841 6 6 0 -1.969798 1.684165 0.273791 7 6 0 -0.302998 2.040137 -1.718052 8 6 0 -0.302882 -2.039889 1.718205 9 1 0 -2.021239 -2.523223 -0.980027 10 1 0 -3.376239 -0.476866 -1.314804 11 1 0 -3.376375 0.476769 1.314761 12 1 0 -2.021575 2.523273 0.980074 13 1 0 0.350946 2.186132 -2.504880 14 1 0 0.351033 -2.185808 2.505072 15 16 0 2.177392 -0.000001 -0.000074 16 8 0 2.683543 -0.528135 -1.201512 17 8 0 2.683774 0.527790 1.201417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.075584 0.000000 3 C 3.705299 1.414790 0.000000 4 C 2.964624 2.434236 1.341608 0.000000 5 C 2.434237 2.964621 2.487751 1.469370 0.000000 6 C 1.414790 3.705295 3.412485 2.487752 1.341608 7 C 1.206775 4.718733 4.328232 3.772248 3.554496 8 C 4.718728 1.206775 2.621522 3.554495 3.772244 9 H 4.499338 2.123533 1.098007 2.128780 3.484542 10 H 3.327810 3.426440 2.126001 1.095256 2.165252 11 H 3.426440 3.327806 3.028490 2.165251 1.095256 12 H 2.123533 4.499333 4.390537 3.484542 2.128779 13 H 2.240222 5.427415 5.034050 4.603873 4.548774 14 H 5.427406 2.240223 3.654975 4.548773 4.603868 15 S 3.837618 3.837465 4.484266 4.939133 4.939234 16 O 4.476579 4.467123 4.883519 5.442174 5.746295 17 O 4.467507 4.476358 5.359335 5.746338 5.442484 6 7 8 9 10 6 C 0.000000 7 C 2.621522 0.000000 8 C 4.328224 5.334274 0.000000 9 H 4.390538 4.931662 3.235246 0.000000 10 H 3.028492 3.992834 4.592136 2.477031 0.000000 11 H 2.126001 4.592137 3.992831 4.012780 2.797147 12 H 1.098007 3.235245 4.931652 5.413790 4.012781 13 H 3.654974 1.033468 6.010092 5.489123 4.732837 14 H 5.034040 6.010087 1.033468 4.229354 5.603971 15 S 4.484485 3.642244 3.642168 4.995544 5.727018 16 O 5.359512 3.972689 4.441721 5.115115 6.061058 17 O 4.883997 4.441993 3.972425 6.017020 6.638107 11 12 13 14 15 11 H 0.000000 12 H 2.477029 0.000000 13 H 5.603972 4.229353 0.000000 14 H 4.732835 5.489110 6.649322 0.000000 15 S 5.727166 4.995891 3.793302 3.793296 0.000000 16 O 6.638077 6.017353 3.808809 4.682654 1.406615 17 O 6.061424 5.115785 4.682823 3.808518 1.406616 16 17 16 O 0.000000 17 O 2.624699 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1248136 0.6113638 0.4825719 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.1903176508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000031 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119223193865 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.30D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.73D-03 Max=1.41D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.16D-03 Max=1.77D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.99D-04 Max=1.92D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.20D-05 Max=7.27D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.28D-05 Max=1.25D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.61D-06 Max=2.55D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.36D-07 Max=5.25D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.16D-07 Max=1.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 19 RMS=2.99D-08 Max=2.65D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=5.68D-09 Max=5.95D-08 NDo= 54 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 -0.000065516 0.000117999 -0.000132764 2 6 -0.000065471 -0.000117978 0.000132732 3 6 0.000017366 -0.000025314 0.000052465 4 6 0.000116051 -0.000009281 -0.000009106 5 6 0.000116057 0.000009306 0.000009136 6 6 0.000017346 0.000025319 -0.000052465 7 6 -0.000202127 0.000166775 -0.000124854 8 6 -0.000202034 -0.000166765 0.000124831 9 1 0.000003064 -0.000000959 0.000004370 10 1 0.000028495 0.000001121 0.000007500 11 1 0.000028502 -0.000001116 -0.000007501 12 1 0.000003064 0.000000960 -0.000004370 13 1 -0.000027941 0.000017437 -0.000008644 14 1 -0.000027928 -0.000017436 0.000008644 15 16 0.000142597 0.000000177 0.000000043 16 8 0.000059279 0.000152458 -0.000041309 17 8 0.000059195 -0.000152702 0.000041293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202127 RMS 0.000083577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 7 Maximum DWI gradient std dev = 0.038817455 at pt 285 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 18.24466 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080289 1.879925 -0.812979 2 6 0 -1.080133 -1.879766 0.813083 3 6 0 -1.968359 -1.687139 -0.271142 4 6 0 -2.699287 -0.577160 -0.454574 5 6 0 -2.699379 0.577137 0.454576 6 6 0 -1.968560 1.687196 0.271191 7 6 0 -0.314554 2.052243 -1.729634 8 6 0 -0.314432 -2.051994 1.729784 9 1 0 -2.019578 -2.525260 -0.978625 10 1 0 -3.362673 -0.472102 -1.319710 11 1 0 -3.362807 0.472007 1.319670 12 1 0 -2.019916 2.525310 0.978672 13 1 0 0.334740 2.201625 -2.519665 14 1 0 0.334835 -2.201299 2.519853 15 16 0 2.180628 0.000003 -0.000075 16 8 0 2.686836 -0.520706 -1.204717 17 8 0 2.687065 0.520350 1.204627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.096261 0.000000 3 C 3.715670 1.414778 0.000000 4 C 2.964266 2.434214 1.341625 0.000000 5 C 2.434215 2.964263 2.487569 1.469338 0.000000 6 C 1.414777 3.715666 3.417640 2.487570 1.341625 7 C 1.206773 4.744704 4.341111 3.771802 3.554448 8 C 4.744699 1.206773 2.621507 3.554446 3.771797 9 H 4.507256 2.123544 1.097999 2.128785 3.484402 10 H 3.316336 3.426414 2.126010 1.095253 2.165399 11 H 3.426415 3.316333 3.022760 2.165399 1.095253 12 H 2.123543 4.507251 4.394249 3.484402 2.128785 13 H 2.240218 5.455898 5.048030 4.603430 4.548730 14 H 5.455889 2.240219 3.654958 4.548729 4.603425 15 S 3.850779 3.850626 4.487095 4.934902 4.935003 16 O 4.484163 4.484263 4.889067 5.438403 5.741936 17 O 4.484655 4.483932 5.359466 5.741974 5.438711 6 7 8 9 10 6 C 0.000000 7 C 2.621507 0.000000 8 C 4.341103 5.367712 0.000000 9 H 4.394250 4.942131 3.235271 0.000000 10 H 3.022762 3.978868 4.592085 2.477034 0.000000 11 H 2.126010 4.592086 3.978864 4.008744 2.803154 12 H 1.097999 3.235271 4.942121 5.416573 4.008746 13 H 3.654957 1.033464 6.047521 5.501005 4.718005 14 H 5.048020 6.047516 1.033464 4.229369 5.603921 15 S 4.487312 3.664559 3.664483 4.997624 5.717736 16 O 5.359651 3.987975 4.468081 5.120517 6.050797 17 O 4.889549 4.468366 3.987698 6.016213 6.629975 11 12 13 14 15 11 H 0.000000 12 H 2.477033 0.000000 13 H 5.603921 4.229367 0.000000 14 H 4.718003 5.500992 6.691971 0.000000 15 S 5.717883 4.997969 3.821357 3.821350 0.000000 16 O 6.629947 6.016554 3.830474 4.714734 1.406608 17 O 6.051159 5.121191 4.714919 3.830167 1.406608 16 17 16 O 0.000000 17 O 2.624639 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1156560 0.6111529 0.4808475 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.9671988030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000020 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119178056883 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.31D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.75D-03 Max=1.42D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.16D-03 Max=1.77D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.98D-04 Max=1.90D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.20D-05 Max=7.28D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.27D-05 Max=1.25D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.60D-06 Max=2.54D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.31D-07 Max=5.24D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=1.15D-07 Max=1.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 19 RMS=2.96D-08 Max=2.62D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=5.52D-09 Max=5.89D-08 NDo= 54 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 -0.000061081 0.000114602 -0.000129765 2 6 -0.000061038 -0.000114578 0.000129733 3 6 0.000019898 -0.000023651 0.000051498 4 6 0.000116997 -0.000009949 -0.000008607 5 6 0.000117005 0.000009975 0.000008637 6 6 0.000019875 0.000023657 -0.000051501 7 6 -0.000196993 0.000161214 -0.000118620 8 6 -0.000196898 -0.000161208 0.000118597 9 1 0.000003275 -0.000000870 0.000004358 10 1 0.000028469 0.000000773 0.000007953 11 1 0.000028477 -0.000000769 -0.000007955 12 1 0.000003273 0.000000870 -0.000004359 13 1 -0.000027545 0.000016790 -0.000007789 14 1 -0.000027531 -0.000016789 0.000007789 15 16 0.000129034 0.000000177 0.000000055 16 8 0.000052435 0.000147396 -0.000038211 17 8 0.000052349 -0.000147641 0.000038187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196993 RMS 0.000080757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 7 Maximum DWI gradient std dev = 0.040730036 at pt 285 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 18.51297 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085997 1.887952 -0.820492 2 6 0 -1.085837 -1.887791 0.820595 3 6 0 -1.966900 -1.690171 -0.268548 4 6 0 -2.691472 -0.576561 -0.455303 5 6 0 -2.691564 0.576540 0.455306 6 6 0 -1.967103 1.690230 0.268598 7 6 0 -0.326096 2.064372 -1.741211 8 6 0 -0.325969 -2.064122 1.741358 9 1 0 -2.017685 -2.527296 -0.977229 10 1 0 -3.348714 -0.467350 -1.324599 11 1 0 -3.348846 0.467255 1.324563 12 1 0 -2.018025 2.527347 0.977277 13 1 0 0.318455 2.217163 -2.534462 14 1 0 0.318557 -2.216836 2.534645 15 16 0 2.183606 0.000007 -0.000076 16 8 0 2.689869 -0.513306 -1.207856 17 8 0 2.690096 0.512939 1.207770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.116965 0.000000 3 C 3.726069 1.414765 0.000000 4 C 2.963906 2.434195 1.341644 0.000000 5 C 2.434195 2.963903 2.487384 1.469302 0.000000 6 C 1.414765 3.726066 3.422811 2.487385 1.341644 7 C 1.206771 4.770707 4.354028 3.771352 3.554401 8 C 4.770703 1.206771 2.621491 3.554400 3.771347 9 H 4.515199 2.123554 1.097992 2.128793 3.484259 10 H 3.304763 3.426387 2.126016 1.095249 2.165552 11 H 3.426387 3.304760 3.016996 2.165551 1.095249 12 H 2.123553 4.515194 4.397971 3.484259 2.128793 13 H 2.240214 5.484441 5.062062 4.602984 4.548689 14 H 5.484433 2.240215 3.654940 4.548689 4.602980 15 S 3.863641 3.863488 4.489486 4.930117 4.930217 16 O 4.491464 4.501086 4.894161 5.434075 5.737045 17 O 4.501487 4.491222 5.359181 5.737081 5.434382 6 7 8 9 10 6 C 0.000000 7 C 2.621491 0.000000 8 C 4.354021 5.401180 0.000000 9 H 4.397972 4.952631 3.235298 0.000000 10 H 3.016998 3.964770 4.592032 2.477030 0.000000 11 H 2.126016 4.592033 3.964766 4.004693 2.809189 12 H 1.097992 3.235297 4.952622 5.419364 4.004695 13 H 3.654939 1.033460 6.085008 5.512932 4.703032 14 H 5.062052 6.085003 1.033461 4.229383 5.603869 15 S 4.489702 3.686700 3.686623 4.999294 5.707833 16 O 5.359373 4.003116 4.494238 5.125467 6.039886 17 O 4.894646 4.494535 4.002825 6.015019 6.621260 11 12 13 14 15 11 H 0.000000 12 H 2.477029 0.000000 13 H 5.603870 4.229381 0.000000 14 H 4.703030 5.512920 6.734701 0.000000 15 S 5.707979 4.999637 3.849374 3.849365 0.000000 16 O 6.621233 6.015368 3.852136 4.746731 1.406600 17 O 6.040244 5.126146 4.746932 3.851813 1.406601 16 17 16 O 0.000000 17 O 2.624582 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1065848 0.6110546 0.4791818 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.7511863096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119134326808 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.32D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.76D-03 Max=1.42D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.16D-03 Max=1.76D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.97D-04 Max=1.88D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.19D-05 Max=7.30D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.27D-05 Max=1.25D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.59D-06 Max=2.53D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.28D-07 Max=5.22D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 47 RMS=1.14D-07 Max=1.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 19 RMS=2.93D-08 Max=2.59D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=5.36D-09 Max=5.82D-08 NDo= 54 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 -0.000056824 0.000111490 -0.000127014 2 6 -0.000056783 -0.000111472 0.000126983 3 6 0.000022415 -0.000022075 0.000050577 4 6 0.000118058 -0.000010581 -0.000008156 5 6 0.000118063 0.000010611 0.000008183 6 6 0.000022396 0.000022078 -0.000050580 7 6 -0.000192287 0.000156088 -0.000112643 8 6 -0.000192183 -0.000156074 0.000112619 9 1 0.000003484 -0.000000781 0.000004349 10 1 0.000028465 0.000000442 0.000008397 11 1 0.000028475 -0.000000438 -0.000008400 12 1 0.000003483 0.000000782 -0.000004349 13 1 -0.000027196 0.000016183 -0.000006954 14 1 -0.000027182 -0.000016185 0.000006954 15 16 0.000115913 0.000000171 0.000000053 16 8 0.000045892 0.000142216 -0.000035316 17 8 0.000045810 -0.000142456 0.000035297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192287 RMS 0.000078150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 7 Maximum DWI gradient std dev = 0.042698733 at pt 285 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 18.78128 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091592 1.895991 -0.827991 2 6 0 -1.091428 -1.895830 0.828091 3 6 0 -1.965214 -1.693203 -0.265966 4 6 0 -2.683346 -0.575961 -0.456028 5 6 0 -2.683437 0.575940 0.456033 6 6 0 -1.965418 1.693262 0.266016 7 6 0 -0.337624 2.076528 -1.752778 8 6 0 -0.337490 -2.076276 1.752921 9 1 0 -2.015552 -2.529328 -0.975847 10 1 0 -3.334354 -0.462606 -1.329471 11 1 0 -3.334484 0.462512 1.329438 12 1 0 -2.015893 2.529381 0.975895 13 1 0 0.302089 2.232754 -2.549267 14 1 0 0.302199 -2.232425 2.549445 15 16 0 2.186318 0.000011 -0.000078 16 8 0 2.692632 -0.505961 -1.210922 17 8 0 2.692856 0.505582 1.210840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.137695 0.000000 3 C 3.736496 1.414752 0.000000 4 C 2.963542 2.434178 1.341666 0.000000 5 C 2.434178 2.963539 2.487194 1.469262 0.000000 6 C 1.414752 3.736492 3.427995 2.487195 1.341666 7 C 1.206769 4.796742 4.366981 3.770897 3.554356 8 C 4.796737 1.206769 2.621476 3.554355 3.770893 9 H 4.523164 2.123563 1.097985 2.128803 3.484112 10 H 3.293091 3.426358 2.126019 1.095246 2.165709 11 H 3.426358 3.293088 3.011199 2.165709 1.095246 12 H 2.123563 4.523159 4.401704 3.484113 2.128803 13 H 2.240211 5.513043 5.076146 4.602537 4.548651 14 H 5.513034 2.240212 3.654923 4.548650 4.602532 15 S 3.876194 3.876041 4.491424 4.924760 4.924860 16 O 4.498484 4.517567 4.898776 5.429171 5.731611 17 O 4.517977 4.498231 5.358473 5.731643 5.429476 6 7 8 9 10 6 C 0.000000 7 C 2.621476 0.000000 8 C 4.366973 5.434676 0.000000 9 H 4.401705 4.963161 3.235324 0.000000 10 H 3.011201 3.950542 4.591978 2.477020 0.000000 11 H 2.126019 4.591979 3.950538 4.000628 2.815251 12 H 1.097984 3.235324 4.963152 5.422161 4.000629 13 H 3.654922 1.033457 6.122550 5.524901 4.687919 14 H 5.076136 6.122545 1.033458 4.229398 5.603817 15 S 4.491640 3.708661 3.708582 5.000540 5.697291 16 O 5.358671 4.018122 4.520165 5.129938 6.028308 17 O 4.899265 4.520477 4.017816 6.013434 6.611946 11 12 13 14 15 11 H 0.000000 12 H 2.477019 0.000000 13 H 5.603817 4.229396 0.000000 14 H 4.687917 5.524889 6.777512 0.000000 15 S 5.697436 5.000881 3.877348 3.877336 0.000000 16 O 6.611921 6.013790 3.873812 4.778619 1.406593 17 O 6.028661 5.130621 4.778838 3.873472 1.406594 16 17 16 O 0.000000 17 O 2.624529 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0975998 0.6110721 0.4775764 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.5424085439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000004 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119091892141 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.32D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.77D-03 Max=1.42D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.16D-03 Max=1.75D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.97D-04 Max=1.86D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.19D-05 Max=7.31D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.27D-05 Max=1.25D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.59D-06 Max=2.52D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.25D-07 Max=5.20D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 47 RMS=1.12D-07 Max=1.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 19 RMS=2.90D-08 Max=2.57D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=5.32D-09 Max=5.76D-08 NDo= 54 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 -0.000052778 0.000108691 -0.000124520 2 6 -0.000052734 -0.000108666 0.000124481 3 6 0.000024907 -0.000020592 0.000049703 4 6 0.000119241 -0.000011185 -0.000007752 5 6 0.000119249 0.000011214 0.000007781 6 6 0.000024891 0.000020595 -0.000049708 7 6 -0.000188025 0.000151401 -0.000106941 8 6 -0.000187921 -0.000151394 0.000106921 9 1 0.000003691 -0.000000695 0.000004340 10 1 0.000028483 0.000000131 0.000008826 11 1 0.000028491 -0.000000126 -0.000008828 12 1 0.000003690 0.000000696 -0.000004341 13 1 -0.000026898 0.000015625 -0.000006144 14 1 -0.000026883 -0.000015625 0.000006145 15 16 0.000103299 0.000000169 0.000000060 16 8 0.000039689 0.000136923 -0.000032636 17 8 0.000039607 -0.000137162 0.000032615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188025 RMS 0.000075766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 192 Maximum DWI gradient std dev = 0.044699251 at pt 380 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 19.04959 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097070 1.904045 -0.835467 2 6 0 -1.096902 -1.903882 0.835566 3 6 0 -1.963295 -1.696233 -0.263401 4 6 0 -2.674901 -0.575357 -0.456752 5 6 0 -2.674992 0.575337 0.456760 6 6 0 -1.963501 1.696294 0.263451 7 6 0 -0.349136 2.088713 -1.764328 8 6 0 -0.348996 -2.088460 1.764468 9 1 0 -2.013172 -2.531353 -0.974485 10 1 0 -3.319587 -0.457868 -1.334325 11 1 0 -3.319715 0.457775 1.334296 12 1 0 -2.013514 2.531407 0.974534 13 1 0 0.285640 2.248401 -2.564070 14 1 0 0.285759 -2.248071 2.564243 15 16 0 2.188759 0.000014 -0.000079 16 8 0 2.695118 -0.498697 -1.213904 17 8 0 2.695340 0.498306 1.213827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.158444 0.000000 3 C 3.746946 1.414738 0.000000 4 C 2.963175 2.434163 1.341690 0.000000 5 C 2.434164 2.963172 2.487001 1.469218 0.000000 6 C 1.414738 3.746942 3.433192 2.487002 1.341690 7 C 1.206768 4.822802 4.379966 3.770439 3.554313 8 C 4.822797 1.206768 2.621460 3.554312 3.770434 9 H 4.531150 2.123572 1.097978 2.128815 3.483962 10 H 3.281322 3.426327 2.126019 1.095243 2.165872 11 H 3.426327 3.281319 3.005371 2.165871 1.095243 12 H 2.123572 4.531145 4.405444 3.483962 2.128815 13 H 2.240209 5.541697 5.090277 4.602086 4.548615 14 H 5.541688 2.240209 3.654906 4.548614 4.602082 15 S 3.888429 3.888276 4.492899 4.918821 4.918920 16 O 4.505227 4.533684 4.902893 5.423676 5.725622 17 O 4.534102 4.504962 5.357339 5.725651 5.423979 6 7 8 9 10 6 C 0.000000 7 C 2.621460 0.000000 8 C 4.379959 5.468197 0.000000 9 H 4.405445 4.973719 3.235352 0.000000 10 H 3.005373 3.936186 4.591923 2.477003 0.000000 11 H 2.126018 4.591924 3.936182 3.996550 2.821336 12 H 1.097978 3.235351 4.973710 5.424962 3.996551 13 H 3.654905 1.033454 6.160143 5.536909 4.672668 14 H 5.090268 6.160139 1.033455 4.229412 5.603764 15 S 4.493114 3.730435 3.730356 5.001352 5.686101 16 O 5.357545 4.033006 4.545842 5.133908 6.016049 17 O 4.903385 4.546167 4.032685 6.011459 6.602022 11 12 13 14 15 11 H 0.000000 12 H 2.477002 0.000000 13 H 5.603765 4.229411 0.000000 14 H 4.672666 5.536898 6.820400 0.000000 15 S 5.686245 5.001692 3.905273 3.905258 0.000000 16 O 6.601998 6.011822 3.895520 4.810376 1.406586 17 O 6.016398 5.134595 4.810612 3.895163 1.406587 16 17 16 O 0.000000 17 O 2.624480 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0887017 0.6112071 0.4760323 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.3409453021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000016 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119050635882 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.33D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.78D-03 Max=1.43D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.15D-03 Max=1.75D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.96D-04 Max=1.84D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.18D-05 Max=7.32D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.27D-05 Max=1.25D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.58D-06 Max=2.51D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.23D-07 Max=5.17D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 47 RMS=1.11D-07 Max=1.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 19 RMS=2.88D-08 Max=2.54D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=5.28D-09 Max=5.69D-08 NDo= 54 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 -0.000048967 0.000106203 -0.000122275 2 6 -0.000048927 -0.000106183 0.000122237 3 6 0.000027370 -0.000019211 0.000048886 4 6 0.000120550 -0.000011747 -0.000007392 5 6 0.000120560 0.000011777 0.000007420 6 6 0.000027347 0.000019216 -0.000048892 7 6 -0.000184238 0.000147179 -0.000101535 8 6 -0.000184129 -0.000147169 0.000101512 9 1 0.000003898 -0.000000610 0.000004332 10 1 0.000028525 -0.000000166 0.000009250 11 1 0.000028534 0.000000172 -0.000009253 12 1 0.000003898 0.000000611 -0.000004333 13 1 -0.000026649 0.000015111 -0.000005358 14 1 -0.000026635 -0.000015111 0.000005359 15 16 0.000091253 0.000000165 0.000000062 16 8 0.000033846 0.000131535 -0.000030170 17 8 0.000033764 -0.000131771 0.000030150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184238 RMS 0.000073616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.046718582 at pt 380 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 19.31790 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102430 1.912112 -0.842915 2 6 0 -1.102258 -1.911948 0.843012 3 6 0 -1.961139 -1.699259 -0.260858 4 6 0 -2.666136 -0.574748 -0.457477 5 6 0 -2.666227 0.574730 0.457486 6 6 0 -1.961347 1.699321 0.260908 7 6 0 -0.360634 2.100932 -1.775853 8 6 0 -0.360488 -2.100678 1.775989 9 1 0 -2.010542 -2.533368 -0.973152 10 1 0 -3.304409 -0.453134 -1.339162 11 1 0 -3.304535 0.453042 1.339136 12 1 0 -2.010885 2.533423 0.973201 13 1 0 0.269106 2.264111 -2.578862 14 1 0 0.269234 -2.263779 2.579030 15 16 0 2.190926 0.000018 -0.000079 16 8 0 2.697324 -0.491542 -1.216794 17 8 0 2.697544 0.491139 1.216721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.179209 0.000000 3 C 3.757416 1.414724 0.000000 4 C 2.962805 2.434151 1.341717 0.000000 5 C 2.434152 2.962803 2.486804 1.469169 0.000000 6 C 1.414724 3.757413 3.438399 2.486805 1.341717 7 C 1.206768 4.848883 4.392981 3.769977 3.554273 8 C 4.848879 1.206768 2.621444 3.554272 3.769972 9 H 4.539154 2.123581 1.097971 2.128829 3.483808 10 H 3.269459 3.426294 2.126015 1.095240 2.166039 11 H 3.426295 3.269456 2.999515 2.166039 1.095240 12 H 2.123580 4.539149 4.409192 3.483808 2.128829 13 H 2.240207 5.570398 5.104453 4.601635 4.548582 14 H 5.570389 2.240208 3.654888 4.548581 4.601631 15 S 3.900343 3.900189 4.493907 4.912293 4.912392 16 O 4.511704 4.549415 4.906493 5.417582 5.719076 17 O 4.549843 4.511428 5.355784 5.719102 5.417884 6 7 8 9 10 6 C 0.000000 7 C 2.621444 0.000000 8 C 4.392974 5.501737 0.000000 9 H 4.409193 4.984302 3.235379 0.000000 10 H 2.999517 3.921705 4.591867 2.476979 0.000000 11 H 2.126015 4.591868 3.921701 3.992460 2.827443 12 H 1.097971 3.235378 4.984293 5.427767 3.992461 13 H 3.654888 1.033452 6.197782 5.548955 4.657283 14 H 5.104444 6.197777 1.033453 4.229427 5.603711 15 S 4.494121 3.752022 3.751940 5.001724 5.674257 16 O 5.355997 4.047787 4.571245 5.137355 6.003103 17 O 4.906990 4.571585 4.047451 6.009098 6.591482 11 12 13 14 15 11 H 0.000000 12 H 2.476978 0.000000 13 H 5.603712 4.229425 0.000000 14 H 4.657282 5.548943 6.863354 0.000000 15 S 5.674400 5.002063 3.933145 3.933127 0.000000 16 O 6.591458 6.009469 3.917281 4.841976 1.406579 17 O 6.003448 5.138047 4.842230 3.916906 1.406579 16 17 16 O 0.000000 17 O 2.624435 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0798912 0.6114605 0.4745497 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.1468212839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_ CT_IRC.chk" B after Tr= 0.000029 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119010437673 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.52D-02 Max=2.34D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.78D-03 Max=1.43D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.15D-03 Max=1.74D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=1.96D-04 Max=1.82D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.17D-05 Max=7.33D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.27D-05 Max=1.25D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.58D-06 Max=2.50D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.21D-07 Max=5.15D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 47 RMS=1.10D-07 Max=1.13D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 19 RMS=2.85D-08 Max=2.51D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 0 RMS=5.25D-09 Max=5.63D-08 NDo= 54 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 -0.000045419 0.000104035 -0.000120287 2 6 -0.000045379 -0.000104015 0.000120248 3 6 0.000029787 -0.000017940 0.000048127 4 6 0.000121991 -0.000012273 -0.000007071 5 6 0.000121998 0.000012303 0.000007099 6 6 0.000029770 0.000017945 -0.000048135 7 6 -0.000180927 0.000143419 -0.000096425 8 6 -0.000180814 -0.000143409 0.000096403 9 1 0.000004104 -0.000000527 0.000004325 10 1 0.000028589 -0.000000446 0.000009660 11 1 0.000028599 0.000000452 -0.000009663 12 1 0.000004103 0.000000528 -0.000004326 13 1 -0.000026454 0.000014644 -0.000004599 14 1 -0.000026438 -0.000014645 0.000004601 15 16 0.000079793 0.000000161 0.000000066 16 8 0.000028390 0.000126060 -0.000027930 17 8 0.000028308 -0.000126294 0.000027908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180927 RMS 0.000071703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 7 Maximum DWI gradient std dev = 0.048722783 at pt 380 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 19.58621 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001480 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.168685 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04967 -19.58621 2 -0.04963 -19.31790 3 -0.04959 -19.04959 4 -0.04955 -18.78128 5 -0.04951 -18.51297 6 -0.04946 -18.24466 7 -0.04942 -17.97635 8 -0.04937 -17.70804 9 -0.04932 -17.43973 10 -0.04927 -17.17142 11 -0.04921 -16.90310 12 -0.04916 -16.63479 13 -0.04910 -16.36647 14 -0.04904 -16.09816 15 -0.04898 -15.82984 16 -0.04892 -15.56152 17 -0.04885 -15.29321 18 -0.04879 -15.02489 19 -0.04872 -14.75657 20 -0.04865 -14.48825 21 -0.04858 -14.21994 22 -0.04851 -13.95162 23 -0.04843 -13.68330 24 -0.04836 -13.41499 25 -0.04828 -13.14667 26 -0.04820 -12.87835 27 -0.04813 -12.61004 28 -0.04804 -12.34172 29 -0.04796 -12.07341 30 -0.04787 -11.80509 31 -0.04778 -11.53678 32 -0.04769 -11.26846 33 -0.04759 -11.00015 34 -0.04748 -10.73185 35 -0.04736 -10.46354 36 -0.04724 -10.19525 37 -0.04709 -9.92696 38 -0.04694 -9.65867 39 -0.04676 -9.39039 40 -0.04656 -9.12210 41 -0.04633 -8.85380 42 -0.04607 -8.58550 43 -0.04578 -8.31720 44 -0.04544 -8.04889 45 -0.04506 -7.78058 46 -0.04462 -7.51228 47 -0.04413 -7.24397 48 -0.04358 -6.97566 49 -0.04297 -6.70735 50 -0.04228 -6.43904 51 -0.04152 -6.17074 52 -0.04067 -5.90244 53 -0.03974 -5.63414 54 -0.03870 -5.36584 55 -0.03757 -5.09754 56 -0.03632 -4.82925 57 -0.03495 -4.56096 58 -0.03345 -4.29267 59 -0.03182 -4.02437 60 -0.03005 -3.75608 61 -0.02814 -3.48778 62 -0.02607 -3.21948 63 -0.02386 -2.95118 64 -0.02152 -2.68288 65 -0.01904 -2.41458 66 -0.01647 -2.14628 67 -0.01381 -1.87798 68 -0.01113 -1.60968 69 -0.00849 -1.34139 70 -0.00596 -1.07310 71 -0.00367 -0.80482 72 -0.00178 -0.53655 73 -0.00048 -0.26831 74 0.00000 0.00000 75 -0.00054 0.26831 76 -0.00223 0.53653 77 -0.00504 0.80474 78 -0.00887 1.07293 79 -0.01355 1.34111 80 -0.01897 1.60929 81 -0.02503 1.87749 82 -0.03164 2.14571 83 -0.03874 2.41395 84 -0.04624 2.68221 85 -0.05405 2.95048 86 -0.06207 3.21876 87 -0.07016 3.48705 88 -0.07819 3.75534 89 -0.08599 4.02363 90 -0.09337 4.29190 91 -0.10011 4.56015 92 -0.10599 4.82832 93 -0.11081 5.09625 94 -0.11449 5.36355 95 -0.11722 5.62987 96 -0.11940 5.89665 97 -0.12133 6.16446 98 -0.12313 6.43262 99 -0.12481 6.70085 100 -0.12639 6.96910 101 -0.12789 7.23736 102 -0.12930 7.50563 103 -0.13064 7.77389 104 -0.13191 8.04216 105 -0.13311 8.31044 106 -0.13426 8.57872 107 -0.13535 8.84700 108 -0.13638 9.11529 109 -0.13737 9.38358 110 -0.13831 9.65188 111 -0.13921 9.92018 112 -0.14006 10.18848 113 -0.14086 10.45679 114 -0.14163 10.72510 115 -0.14235 10.99341 116 -0.14304 11.26172 117 -0.14368 11.53003 118 -0.14429 11.79834 119 -0.14485 12.06666 120 -0.14538 12.33498 121 -0.14586 12.60329 122 -0.14631 12.87161 123 -0.14672 13.13993 124 -0.14709 13.40824 125 -0.14743 13.67656 126 -0.14772 13.94488 127 -0.14798 14.21320 128 -0.14820 14.48152 129 -0.14838 14.74984 130 -0.14853 15.01817 131 -0.14863 15.28650 132 -0.14870 15.55484 133 -0.14873 15.82321 -------------------------------------------------------------------------- Total number of points: 132 Total number of gradient calculations: 133 Total number of Hessian calculations: 133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102430 1.912112 -0.842915 2 6 0 -1.102258 -1.911948 0.843012 3 6 0 -1.961139 -1.699259 -0.260858 4 6 0 -2.666136 -0.574748 -0.457477 5 6 0 -2.666227 0.574730 0.457486 6 6 0 -1.961347 1.699321 0.260908 7 6 0 -0.360634 2.100932 -1.775853 8 6 0 -0.360488 -2.100678 1.775989 9 1 0 -2.010542 -2.533368 -0.973152 10 1 0 -3.304409 -0.453134 -1.339162 11 1 0 -3.304535 0.453042 1.339136 12 1 0 -2.010885 2.533423 0.973201 13 1 0 0.269106 2.264111 -2.578862 14 1 0 0.269234 -2.263779 2.579030 15 16 0 2.190926 0.000018 -0.000079 16 8 0 2.697324 -0.491542 -1.216794 17 8 0 2.697544 0.491139 1.216721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.179209 0.000000 3 C 3.757416 1.414724 0.000000 4 C 2.962805 2.434151 1.341717 0.000000 5 C 2.434152 2.962803 2.486804 1.469169 0.000000 6 C 1.414724 3.757413 3.438399 2.486805 1.341717 7 C 1.206768 4.848883 4.392981 3.769977 3.554273 8 C 4.848879 1.206768 2.621444 3.554272 3.769972 9 H 4.539154 2.123581 1.097971 2.128829 3.483808 10 H 3.269459 3.426294 2.126015 1.095240 2.166039 11 H 3.426295 3.269456 2.999515 2.166039 1.095240 12 H 2.123580 4.539149 4.409192 3.483808 2.128829 13 H 2.240207 5.570398 5.104453 4.601635 4.548582 14 H 5.570389 2.240208 3.654888 4.548581 4.601631 15 S 3.900343 3.900189 4.493907 4.912293 4.912392 16 O 4.511704 4.549415 4.906493 5.417582 5.719076 17 O 4.549843 4.511428 5.355784 5.719102 5.417884 6 7 8 9 10 6 C 0.000000 7 C 2.621444 0.000000 8 C 4.392974 5.501737 0.000000 9 H 4.409193 4.984302 3.235379 0.000000 10 H 2.999517 3.921705 4.591867 2.476979 0.000000 11 H 2.126015 4.591868 3.921701 3.992460 2.827443 12 H 1.097971 3.235378 4.984293 5.427767 3.992461 13 H 3.654888 1.033452 6.197782 5.548955 4.657283 14 H 5.104444 6.197777 1.033453 4.229427 5.603711 15 S 4.494121 3.752022 3.751940 5.001724 5.674257 16 O 5.355997 4.047787 4.571245 5.137355 6.003103 17 O 4.906990 4.571585 4.047451 6.009098 6.591482 11 12 13 14 15 11 H 0.000000 12 H 2.476978 0.000000 13 H 5.603712 4.229425 0.000000 14 H 4.657282 5.548943 6.863354 0.000000 15 S 5.674400 5.002063 3.933145 3.933127 0.000000 16 O 6.591458 6.009469 3.917281 4.841976 1.406579 17 O 6.003448 5.138047 4.842230 3.916906 1.406579 16 17 16 O 0.000000 17 O 2.624435 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0798912 0.6114605 0.4745497 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18830 -1.11965 -1.06639 -1.01454 -0.97857 Alpha occ. eigenvalues -- -0.95780 -0.84125 -0.76960 -0.73653 -0.69194 Alpha occ. eigenvalues -- -0.64525 -0.60997 -0.60583 -0.56638 -0.56099 Alpha occ. eigenvalues -- -0.54531 -0.54159 -0.53128 -0.47808 -0.46544 Alpha occ. eigenvalues -- -0.46467 -0.44175 -0.44067 -0.41597 -0.41275 Alpha occ. eigenvalues -- -0.37612 -0.36578 -0.35200 Alpha virt. eigenvalues -- -0.01513 -0.00767 0.00274 0.01584 0.05256 Alpha virt. eigenvalues -- 0.05275 0.07569 0.07718 0.11210 0.13126 Alpha virt. eigenvalues -- 0.14636 0.15295 0.18181 0.19040 0.19509 Alpha virt. eigenvalues -- 0.19556 0.20422 0.20763 0.22170 0.22193 Alpha virt. eigenvalues -- 0.24784 0.24791 0.30525 0.31275 0.31564 Alpha virt. eigenvalues -- 0.32763 0.35385 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18830 -1.11965 -1.06639 -1.01454 -0.97857 1 1 C 1S 0.00031 -0.00069 0.21235 -0.39200 0.40797 2 1PX 0.00074 -0.00053 -0.05997 0.01730 0.12178 3 1PY -0.00022 0.00013 -0.03753 0.00572 0.04259 4 1PZ -0.00008 0.00070 0.06221 -0.02063 -0.14162 5 2 C 1S 0.00031 0.00069 0.21235 0.39199 0.40797 6 1PX 0.00074 0.00053 -0.05997 -0.01730 0.12178 7 1PY 0.00022 0.00013 0.03752 0.00572 -0.04257 8 1PZ 0.00008 0.00070 -0.06222 -0.02064 0.14162 9 3 C 1S -0.00017 -0.00030 0.38155 0.40507 0.00950 10 1PX 0.00012 -0.00003 -0.03972 0.01602 0.10235 11 1PY -0.00001 -0.00003 0.11971 0.02412 -0.08040 12 1PZ -0.00001 0.00014 0.02542 0.05251 0.08426 13 4 C 1S -0.00018 -0.00016 0.46921 0.19349 -0.19297 14 1PX -0.00001 -0.00008 0.06697 0.06306 0.01831 15 1PY 0.00002 0.00010 0.00526 -0.17307 -0.03137 16 1PZ -0.00003 0.00006 0.07959 0.00472 -0.01456 17 5 C 1S -0.00018 0.00016 0.46921 -0.19348 -0.19299 18 1PX -0.00001 0.00008 0.06698 -0.06304 0.01831 19 1PY -0.00002 0.00010 -0.00525 -0.17308 0.03136 20 1PZ 0.00003 0.00006 -0.07959 0.00472 0.01456 21 6 C 1S -0.00017 0.00030 0.38156 -0.40506 0.00949 22 1PX 0.00012 0.00003 -0.03971 -0.01603 0.10235 23 1PY 0.00001 -0.00003 -0.11971 0.02412 0.08041 24 1PZ 0.00001 0.00014 -0.02543 0.05251 -0.08426 25 7 C 1S 0.00089 -0.00176 0.07176 -0.23585 0.42486 26 1PX 0.00081 -0.00053 -0.04194 0.08619 -0.10187 27 1PY -0.00050 0.00061 -0.01664 0.02203 -0.02264 28 1PZ 0.00037 -0.00002 0.04925 -0.10866 0.13232 29 8 C 1S 0.00090 0.00176 0.07176 0.23585 0.42485 30 1PX 0.00081 0.00053 -0.04194 -0.08618 -0.10186 31 1PY 0.00050 0.00061 0.01664 0.02202 0.02263 32 1PZ -0.00037 -0.00002 -0.04925 -0.10866 -0.13232 33 9 H 1S -0.00004 -0.00017 0.12441 0.15666 0.00753 34 10 H 1S -0.00006 -0.00007 0.16643 0.05839 -0.08553 35 11 H 1S -0.00006 0.00007 0.16644 -0.05839 -0.08554 36 12 H 1S -0.00004 0.00017 0.12441 -0.15666 0.00752 37 13 H 1S 0.00090 -0.00130 0.00971 -0.05673 0.13286 38 14 H 1S 0.00090 0.00130 0.00971 0.05673 0.13285 39 15 S 1S 0.63384 0.00000 0.00112 0.00000 0.00304 40 1PX 0.20847 0.00004 -0.00199 0.00000 -0.00631 41 1PY -0.00009 0.18498 0.00000 -0.00289 0.00000 42 1PZ 0.00002 0.45830 0.00000 0.00083 0.00000 43 1D 0 0.09230 0.00001 -0.00001 0.00000 -0.00027 44 1D+1 0.00002 0.07180 0.00000 -0.00014 0.00000 45 1D-1 0.07649 -0.00003 -0.00001 0.00000 -0.00033 46 1D+2 -0.00129 0.00002 0.00001 0.00000 -0.00001 47 1D-2 -0.00001 0.02899 0.00000 0.00004 0.00000 48 16 O 1S 0.45020 -0.58515 -0.00019 0.00068 -0.00225 49 1PX -0.06510 0.08167 -0.00042 -0.00003 -0.00146 50 1PY 0.09424 -0.06021 -0.00001 -0.00064 -0.00003 51 1PZ 0.23326 -0.14888 -0.00002 0.00042 -0.00045 52 17 O 1S 0.45019 0.58516 -0.00019 -0.00068 -0.00225 53 1PX -0.06514 -0.08170 -0.00042 0.00003 -0.00146 54 1PY -0.09419 -0.06013 0.00001 -0.00064 0.00003 55 1PZ -0.23327 -0.14889 0.00002 0.00042 0.00045 6 7 8 9 10 O O O O O Eigenvalues -- -0.95780 -0.84125 -0.76960 -0.73653 -0.69194 1 1 C 1S -0.23800 0.11206 0.18334 0.00336 -0.20099 2 1PX -0.16802 -0.15480 -0.14502 -0.00176 0.04733 3 1PY -0.04665 -0.00615 -0.01795 0.00221 0.04778 4 1PZ 0.20805 0.22856 0.19002 -0.00324 -0.03377 5 2 C 1S 0.23801 0.11206 -0.18334 0.00336 -0.20099 6 1PX 0.16802 -0.15479 0.14501 -0.00176 0.04734 7 1PY -0.04663 0.00613 -0.01794 -0.00221 -0.04777 8 1PZ 0.20807 -0.22857 0.19003 0.00324 0.03378 9 3 C 1S -0.26691 0.31539 -0.08012 -0.00205 0.15794 10 1PX 0.09071 0.11503 -0.19601 -0.00021 -0.13513 11 1PY -0.06660 -0.15651 0.15937 -0.00015 -0.06290 12 1PZ 0.07975 0.03004 -0.19293 0.00231 -0.24653 13 4 C 1S -0.22079 -0.28174 0.29023 0.00110 -0.04065 14 1PX -0.04008 0.12214 -0.04928 -0.00153 0.02412 15 1PY 0.15568 -0.21156 -0.07443 0.00216 -0.23234 16 1PZ 0.04350 -0.04588 -0.19230 0.00100 -0.14058 17 5 C 1S 0.22078 -0.28174 -0.29022 0.00110 -0.04066 18 1PX 0.04006 0.12212 0.04930 -0.00153 0.02409 19 1PY 0.15569 0.21157 -0.07443 -0.00216 0.23234 20 1PZ 0.04350 0.04589 -0.19230 -0.00100 0.14057 21 6 C 1S 0.26691 0.31538 0.08012 -0.00205 0.15794 22 1PX -0.09070 0.11501 0.19601 -0.00021 -0.13514 23 1PY -0.06661 0.15653 0.15939 0.00015 0.06289 24 1PZ 0.07975 -0.03004 -0.19292 -0.00230 0.24652 25 7 C 1S -0.38552 -0.22149 -0.23653 0.00095 0.21835 26 1PX 0.06792 -0.02818 -0.09035 -0.00549 0.19147 27 1PY 0.01659 0.00414 -0.01658 0.00177 0.06450 28 1PZ -0.08686 0.04696 0.11550 0.00094 -0.23025 29 8 C 1S 0.38553 -0.22149 0.23653 0.00095 0.21835 30 1PX -0.06792 -0.02818 0.09034 -0.00549 0.19146 31 1PY 0.01658 -0.00414 -0.01657 -0.00178 -0.06448 32 1PZ -0.08687 -0.04696 0.11550 -0.00094 0.23025 33 9 H 1S -0.11850 0.19060 -0.02995 -0.00179 0.20409 34 10 H 1S -0.09519 -0.15906 0.23274 0.00073 0.02392 35 11 H 1S 0.09518 -0.15906 -0.23273 0.00073 0.02391 36 12 H 1S 0.11850 0.19060 0.02995 -0.00179 0.20410 37 13 H 1S -0.13685 -0.13502 -0.19869 -0.00218 0.29369 38 14 H 1S 0.13685 -0.13502 0.19869 -0.00218 0.29368 39 15 S 1S 0.00000 -0.00207 0.00000 -0.51946 -0.00380 40 1PX 0.00000 0.00225 0.00000 0.06669 -0.00203 41 1PY -0.00456 0.00000 -0.00391 -0.00003 0.00000 42 1PZ 0.00126 0.00000 0.00221 0.00001 0.00000 43 1D 0 0.00000 0.00012 0.00000 0.01466 0.00026 44 1D+1 -0.00038 0.00000 -0.00028 0.00000 0.00000 45 1D-1 0.00000 0.00028 0.00000 0.01286 -0.00025 46 1D+2 0.00000 0.00003 0.00000 0.00125 -0.00012 47 1D-2 -0.00001 0.00000 -0.00014 0.00000 0.00000 48 16 O 1S 0.00205 0.00206 0.00155 0.52038 0.00418 49 1PX 0.00006 0.00093 0.00060 0.12079 -0.00034 50 1PY -0.00116 -0.00031 -0.00207 -0.10400 -0.00060 51 1PZ 0.00086 -0.00007 0.00078 -0.25763 -0.00366 52 17 O 1S -0.00205 0.00206 -0.00155 0.52038 0.00418 53 1PX -0.00006 0.00093 -0.00060 0.12084 -0.00034 54 1PY -0.00116 0.00031 -0.00207 0.10389 0.00060 55 1PZ 0.00086 0.00007 0.00078 0.25765 0.00366 11 12 13 14 15 O O O O O Eigenvalues -- -0.64525 -0.60997 -0.60583 -0.56638 -0.56099 1 1 C 1S -0.13674 -0.02514 0.00474 0.05233 0.00296 2 1PX -0.08422 -0.12079 0.06353 -0.14397 0.00657 3 1PY 0.00489 -0.12931 0.15319 0.09589 -0.00912 4 1PZ 0.10775 0.12774 0.07943 0.19865 0.01172 5 2 C 1S 0.13674 -0.02515 -0.00474 0.05233 -0.00296 6 1PX 0.08421 -0.12080 -0.06357 -0.14394 -0.00658 7 1PY 0.00491 0.12928 0.15320 -0.09591 -0.00913 8 1PZ 0.10774 -0.12775 0.07941 -0.19865 0.01173 9 3 C 1S -0.14463 0.02725 -0.04041 -0.01169 0.00223 10 1PX -0.00880 0.10940 -0.13155 0.15578 -0.00907 11 1PY 0.10882 0.20003 0.37287 -0.32719 -0.00610 12 1PZ 0.02381 0.20106 0.21936 0.14576 -0.00426 13 4 C 1S 0.15801 -0.02956 0.06255 0.01926 -0.00284 14 1PX -0.08138 0.26544 0.12256 -0.29657 -0.00015 15 1PY 0.04839 0.06972 -0.21126 0.28916 -0.00395 16 1PZ -0.17942 0.23627 0.25955 0.03881 0.00556 17 5 C 1S -0.15801 -0.02955 -0.06255 0.01927 0.00283 18 1PX 0.08138 0.26547 -0.12252 -0.29653 0.00016 19 1PY 0.04839 -0.06967 -0.21129 -0.28919 -0.00394 20 1PZ -0.17943 -0.23628 0.25952 -0.03883 0.00555 21 6 C 1S 0.14463 0.02724 0.04041 -0.01169 -0.00223 22 1PX 0.00880 0.10942 0.13151 0.15575 0.00906 23 1PY 0.10881 -0.20006 0.37287 0.32721 -0.00611 24 1PZ 0.02380 -0.20108 0.21934 -0.14576 -0.00427 25 7 C 1S 0.16692 0.07175 0.00061 0.02208 -0.00610 26 1PX 0.24482 0.17285 0.02765 0.12372 0.01057 27 1PY 0.07457 -0.00746 0.08038 0.11049 -0.00840 28 1PZ -0.30938 -0.23123 0.05009 -0.14619 0.00842 29 8 C 1S -0.16693 0.07176 -0.00060 0.02208 0.00610 30 1PX -0.24482 0.17285 -0.02764 0.12373 -0.01058 31 1PY 0.07454 0.00747 0.08037 -0.11048 -0.00840 32 1PZ -0.30940 0.23124 0.05012 0.14620 0.00843 33 9 H 1S -0.13406 -0.17493 -0.29994 0.09981 0.00657 34 10 H 1S 0.20377 -0.23998 -0.17158 0.13552 -0.00499 35 11 H 1S -0.20378 -0.23999 0.17155 0.13552 0.00498 36 12 H 1S 0.13405 -0.17497 0.29992 0.09980 -0.00658 37 13 H 1S 0.33818 0.22295 -0.00543 0.15461 -0.00261 38 14 H 1S -0.33818 0.22296 0.00545 0.15461 0.00261 39 15 S 1S 0.00000 0.00041 0.00000 -0.00205 0.00000 40 1PX 0.00000 -0.00840 0.00000 0.00993 0.00026 41 1PY 0.00844 0.00000 0.00183 0.00001 0.56913 42 1PZ -0.00515 0.00000 0.00022 0.00000 -0.22977 43 1D 0 0.00000 0.00083 0.00000 -0.00105 0.00000 44 1D+1 0.00016 0.00000 -0.00010 0.00000 -0.01743 45 1D-1 0.00000 0.00001 0.00000 -0.00079 0.00001 46 1D+2 0.00000 -0.00044 0.00000 0.00073 0.00004 47 1D-2 0.00054 0.00000 0.00005 0.00000 0.04331 48 16 O 1S -0.00204 0.00279 0.00091 -0.00205 0.00000 49 1PX -0.00161 -0.00502 0.00074 0.00733 0.00025 50 1PY 0.00661 -0.00079 0.00082 0.00218 0.51598 51 1PZ -0.00192 -0.00458 -0.00102 0.00366 -0.20855 52 17 O 1S 0.00205 0.00279 -0.00091 -0.00205 0.00000 53 1PX 0.00161 -0.00502 -0.00074 0.00733 0.00022 54 1PY 0.00661 0.00078 0.00082 -0.00217 0.51598 55 1PZ -0.00192 0.00458 -0.00102 -0.00366 -0.20855 16 17 18 19 20 O O O O O Eigenvalues -- -0.54531 -0.54159 -0.53128 -0.47808 -0.46544 1 1 C 1S 0.00014 0.00200 -0.11825 -0.06943 -0.01848 2 1PX -0.01365 -0.00103 0.15807 0.30392 0.34588 3 1PY 0.00739 -0.00267 0.09627 0.04979 -0.19378 4 1PZ -0.01365 0.00363 -0.24280 0.09660 0.19307 5 2 C 1S 0.00014 -0.00200 0.11825 -0.06943 0.01853 6 1PX -0.01365 0.00103 -0.15807 0.30392 -0.34579 7 1PY -0.00739 -0.00267 0.09625 -0.04976 -0.19369 8 1PZ 0.01364 0.00363 -0.24281 -0.09657 0.19292 9 3 C 1S 0.00193 0.00067 -0.04900 -0.00091 -0.02589 10 1PX -0.01087 -0.00381 0.24694 0.16304 -0.21516 11 1PY 0.00671 -0.00024 0.07343 -0.07517 -0.17289 12 1PZ 0.00564 -0.00314 0.28081 -0.28602 0.19398 13 4 C 1S -0.00064 -0.00113 0.09228 0.04610 0.02219 14 1PX 0.00679 0.00154 -0.08741 0.20627 -0.20908 15 1PY -0.00864 -0.00274 0.15721 0.29570 -0.03866 16 1PZ 0.00661 0.00355 -0.20481 0.15798 0.04089 17 5 C 1S -0.00064 0.00113 -0.09228 0.04610 -0.02220 18 1PX 0.00679 -0.00154 0.08741 0.20632 0.20906 19 1PY 0.00864 -0.00274 0.15721 -0.29568 -0.03859 20 1PZ -0.00662 0.00355 -0.20481 -0.15796 0.04111 21 6 C 1S 0.00193 -0.00067 0.04900 -0.00091 0.02587 22 1PX -0.01088 0.00381 -0.24696 0.16303 0.21531 23 1PY -0.00671 -0.00024 0.07340 0.07517 -0.17295 24 1PZ -0.00563 -0.00314 0.28079 0.28603 0.19398 25 7 C 1S 0.00442 -0.00137 -0.00260 0.00585 0.00400 26 1PX -0.01452 0.00242 -0.14581 0.14792 0.26306 27 1PY 0.00890 -0.00252 -0.00263 0.01513 -0.16860 28 1PZ -0.01020 0.00010 0.15509 0.19613 0.19637 29 8 C 1S 0.00442 0.00137 0.00260 0.00585 -0.00400 30 1PX -0.01452 -0.00242 0.14580 0.14792 -0.26292 31 1PY -0.00890 -0.00252 -0.00261 -0.01511 -0.16853 32 1PZ 0.01020 0.00010 0.15510 -0.19612 0.19632 33 9 H 1S -0.00512 0.00210 -0.20667 0.18858 -0.00262 34 10 H 1S -0.00783 -0.00358 0.22424 -0.14595 0.08118 35 11 H 1S -0.00783 0.00358 -0.22424 -0.14595 -0.08104 36 12 H 1S -0.00512 -0.00210 0.20667 0.18857 0.00255 37 13 H 1S 0.00168 0.00040 -0.15396 -0.04463 -0.01303 38 14 H 1S 0.00168 -0.00040 0.15397 -0.04463 0.01306 39 15 S 1S -0.12158 0.00000 0.00000 -0.00021 0.00000 40 1PX 0.55251 -0.00003 0.00000 0.00760 0.00000 41 1PY -0.00024 -0.13856 0.01012 0.00000 -0.00927 42 1PZ 0.00005 -0.34304 -0.00895 0.00000 0.00416 43 1D 0 -0.09442 -0.00001 0.00000 -0.00566 0.00000 44 1D+1 0.00000 -0.05260 -0.00152 0.00000 0.00273 45 1D-1 -0.05259 0.00002 0.00000 -0.00374 0.00000 46 1D+2 0.05443 -0.00001 0.00000 0.00225 0.00000 47 1D-2 -0.00004 -0.02127 0.00074 0.00000 -0.00190 48 16 O 1S -0.08685 -0.33331 -0.00401 0.00013 0.00073 49 1PX 0.51649 -0.29387 -0.00302 0.01934 -0.00259 50 1PY 0.08913 0.18041 0.01488 0.00090 -0.01996 51 1PZ 0.22161 0.44705 0.00148 0.00192 0.00327 52 17 O 1S -0.08685 0.33331 0.00401 0.00013 -0.00073 53 1PX 0.51645 0.29395 0.00302 0.01934 0.00260 54 1PY -0.08957 0.18016 0.01488 -0.00090 -0.01996 55 1PZ -0.22152 0.44709 0.00148 -0.00192 0.00327 21 22 23 24 25 O O O O O Eigenvalues -- -0.46467 -0.44175 -0.44067 -0.41597 -0.41275 1 1 C 1S -0.06528 0.00032 -0.00021 0.00428 -0.02071 2 1PX -0.16395 0.00103 0.00275 0.11501 -0.06854 3 1PY 0.22053 -0.00007 0.00190 0.40329 -0.39174 4 1PZ -0.23792 0.00248 0.00288 0.18260 -0.17309 5 2 C 1S -0.06527 0.00032 0.00021 -0.00428 -0.02071 6 1PX -0.16414 0.00103 -0.00275 -0.11505 -0.06862 7 1PY -0.22066 0.00007 0.00190 0.40317 0.39184 8 1PZ 0.23803 -0.00248 0.00288 0.18254 0.17314 9 3 C 1S 0.03542 -0.00030 -0.00006 0.02306 0.01899 10 1PX -0.25151 0.00265 -0.00236 0.01757 0.01217 11 1PY -0.14015 0.00172 -0.00287 -0.10221 -0.14579 12 1PZ -0.00007 0.00003 0.00099 -0.06326 -0.08573 13 4 C 1S 0.02074 -0.00002 -0.00031 -0.05181 -0.02992 14 1PX 0.02346 0.00066 -0.00267 -0.03995 -0.04561 15 1PY 0.06202 -0.00035 -0.00010 0.06553 0.13070 16 1PZ 0.34710 -0.00306 0.00028 -0.05291 0.05638 17 5 C 1S 0.02073 -0.00002 0.00031 0.05182 -0.02990 18 1PX 0.02361 0.00065 0.00267 0.03996 -0.04558 19 1PY -0.06204 0.00035 -0.00010 0.06558 -0.13069 20 1PZ -0.34708 0.00306 0.00028 -0.05289 -0.05639 21 6 C 1S 0.03543 -0.00030 0.00006 -0.02306 0.01899 22 1PX -0.25140 0.00264 0.00236 -0.01756 0.01214 23 1PY 0.14001 -0.00172 -0.00286 -0.10226 0.14576 24 1PZ 0.00017 -0.00003 0.00099 -0.06329 0.08571 25 7 C 1S 0.00848 0.00070 0.00080 -0.00134 0.00303 26 1PX -0.23527 0.00198 0.00253 0.13275 -0.10457 27 1PY 0.16225 0.00125 0.00340 0.44180 -0.44292 28 1PZ -0.07630 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0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01986 47 1D-2 0.00000 0.01821 48 16 O 1S 0.00000 0.00000 1.86934 49 1PX 0.00000 0.00000 0.00000 1.68157 50 1PY 0.00000 0.00000 0.00000 0.00000 1.55840 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.46455 52 17 O 1S 0.00000 1.86934 53 1PX 0.00000 0.00000 1.68156 54 1PY 0.00000 0.00000 0.00000 1.55841 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46455 Gross orbital populations: 1 1 1 C 1S 1.10902 2 1PX 0.98018 3 1PY 0.98042 4 1PZ 0.97475 5 2 C 1S 1.10902 6 1PX 0.98018 7 1PY 0.98043 8 1PZ 0.97476 9 3 C 1S 1.08563 10 1PX 0.99594 11 1PY 1.03806 12 1PZ 1.01234 13 4 C 1S 1.10888 14 1PX 1.00642 15 1PY 0.96525 16 1PZ 1.03623 17 5 C 1S 1.10888 18 1PX 1.00642 19 1PY 0.96525 20 1PZ 1.03623 21 6 C 1S 1.08563 22 1PX 0.99595 23 1PY 1.03805 24 1PZ 1.01235 25 7 C 1S 1.15267 26 1PX 1.02355 27 1PY 1.03235 28 1PZ 1.02962 29 8 C 1S 1.15267 30 1PX 1.02354 31 1PY 1.03235 32 1PZ 1.02962 33 9 H 1S 0.83116 34 10 H 1S 0.83827 35 11 H 1S 0.83827 36 12 H 1S 0.83116 37 13 H 1S 0.79895 38 14 H 1S 0.79894 39 15 S 1S 1.90295 40 1PX 0.88684 41 1PY 0.75678 42 1PZ 0.77053 43 1D 0 0.24185 44 1D+1 0.08918 45 1D-1 0.16671 46 1D+2 0.01986 47 1D-2 0.01821 48 16 O 1S 1.86934 49 1PX 1.68157 50 1PY 1.55840 51 1PZ 1.46455 52 17 O 1S 1.86934 53 1PX 1.68156 54 1PY 1.55841 55 1PZ 1.46455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.044373 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.044383 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.131970 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116784 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.116778 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.131976 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 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 C 4.238188 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.238180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831162 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838267 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831163 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 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.798945 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.798943 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.852901 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.573858 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.573859 Mulliken charges: 1 1 C -0.044373 2 C -0.044383 3 C -0.131970 4 C -0.116784 5 C -0.116778 6 C -0.131976 7 C -0.238188 8 C -0.238180 9 H 0.168838 10 H 0.161733 11 H 0.161733 12 H 0.168837 13 H 0.201055 14 H 0.201057 15 S 1.147099 16 O -0.573858 17 O -0.573859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044373 2 C -0.044383 3 C 0.036867 4 C 0.044949 5 C 0.044955 6 C 0.036861 7 C -0.037134 8 C -0.037123 15 S 1.147099 16 O -0.573858 17 O -0.573859 APT charges: 1 1 C -0.044373 2 C -0.044383 3 C -0.131970 4 C -0.116784 5 C -0.116778 6 C -0.131976 7 C -0.238188 8 C -0.238180 9 H 0.168838 10 H 0.161733 11 H 0.161733 12 H 0.168837 13 H 0.201055 14 H 0.201057 15 S 1.147099 16 O -0.573858 17 O -0.573859 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044373 2 C -0.044383 3 C 0.036867 4 C 0.044949 5 C 0.044955 6 C 0.036861 7 C -0.037134 8 C -0.037123 15 S 1.147099 16 O -0.573858 17 O -0.573859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5471 Y= 0.0008 Z= -0.0001 Tot= 3.5471 N-N= 2.911468212839D+02 E-N=-5.135426266195D+02 KE=-3.214420024574D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188303 -0.892662 2 O -1.119645 -0.869231 3 O -1.066391 -1.057174 4 O -1.014541 -0.998017 5 O -0.978569 -0.945836 6 O -0.957802 -0.918894 7 O -0.841247 -0.821599 8 O -0.769596 -0.745978 9 O -0.736527 -0.579664 10 O -0.691940 -0.672704 11 O -0.645246 -0.636402 12 O -0.609968 -0.580030 13 O -0.605832 -0.576203 14 O -0.566384 -0.499536 15 O -0.560989 -0.372746 16 O -0.545312 -0.367150 17 O -0.541591 -0.354565 18 O -0.531284 -0.500318 19 O -0.478076 -0.457689 20 O -0.465445 -0.447611 21 O -0.464665 -0.452599 22 O -0.441753 -0.261240 23 O -0.440673 -0.258391 24 O -0.415971 -0.408957 25 O -0.412754 -0.406495 26 O -0.376117 -0.380187 27 O -0.365775 -0.373217 28 O -0.352000 -0.237007 29 V -0.015129 -0.109769 30 V -0.007670 -0.286577 31 V 0.002736 -0.278650 32 V 0.015838 -0.073015 33 V 0.052557 -0.251913 34 V 0.052750 -0.251904 35 V 0.075686 -0.232606 36 V 0.077183 -0.231541 37 V 0.112101 0.003870 38 V 0.131259 -0.213792 39 V 0.146362 -0.224317 40 V 0.152946 -0.209142 41 V 0.181806 -0.197175 42 V 0.190399 -0.190362 43 V 0.195089 -0.255361 44 V 0.195565 -0.225995 45 V 0.204218 -0.215331 46 V 0.207626 -0.233186 47 V 0.221704 -0.220278 48 V 0.221932 -0.218956 49 V 0.247842 -0.127618 50 V 0.247913 -0.127651 51 V 0.305253 -0.034914 52 V 0.312749 -0.110228 53 V 0.315639 -0.083749 54 V 0.327631 -0.087473 55 V 0.353853 -0.033600 Total kinetic energy from orbitals=-3.214420024574D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.614 0.001 56.340 0.004 3.664 95.833 This type of calculation cannot be archived. CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 51 minutes 55.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 19:01:06 2017.