Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4384. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\en do\TS_IRC_endo_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51564 -1.17095 -0.23119 C -1.42791 -1.40192 0.54139 C -0.4897 -0.33518 0.88071 C -0.76275 0.99857 0.35238 C -1.93583 1.17365 -0.4984 C -2.77858 0.14904 -0.76695 H 1.245 0.12947 2.08545 H -3.21969 -1.96621 -0.47658 H -1.21502 -2.39382 0.93894 C 0.67833 -0.62057 1.54622 C 0.1293 2.0219 0.52469 H -2.10989 2.17182 -0.90123 H -3.66158 0.27919 -1.38883 H 0.05796 2.94959 -0.0301 S 2.06553 -0.2796 -0.28937 O 1.76729 1.13226 -0.44903 H 0.88661 2.042 1.30077 H 0.90994 -1.62708 1.8711 O 1.81707 -1.38208 -1.15881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515638 -1.170949 -0.231192 2 6 0 -1.427914 -1.401924 0.541391 3 6 0 -0.489699 -0.335184 0.880709 4 6 0 -0.762745 0.998569 0.352381 5 6 0 -1.935829 1.173651 -0.498395 6 6 0 -2.778579 0.149043 -0.766952 7 1 0 1.244999 0.129473 2.085446 8 1 0 -3.219693 -1.966209 -0.476579 9 1 0 -1.215021 -2.393822 0.938937 10 6 0 0.678326 -0.620574 1.546218 11 6 0 0.129295 2.021898 0.524694 12 1 0 -2.109885 2.171818 -0.901232 13 1 0 -3.661576 0.279190 -1.388825 14 1 0 0.057964 2.949587 -0.030102 15 16 0 2.065528 -0.279601 -0.289371 16 8 0 1.767292 1.132260 -0.449025 17 1 0 0.886607 2.041997 1.300772 18 1 0 0.909944 -1.627078 1.871104 19 8 0 1.817072 -1.382076 -1.158813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460588 0.000000 4 C 2.849561 2.498108 1.460336 0.000000 5 C 2.429964 2.823600 2.503957 1.459657 0.000000 6 C 1.448639 2.437531 2.861509 2.457272 1.353577 7 H 4.604378 3.445830 2.162516 2.791035 4.228973 8 H 1.090113 2.136622 3.457650 3.938741 3.392271 9 H 2.134532 1.089600 2.183454 3.472307 3.913100 10 C 3.696418 2.460982 1.374275 2.474582 3.772730 11 C 4.214416 3.761348 2.462871 1.368440 2.455804 12 H 3.433319 3.913806 3.476403 2.182394 1.090372 13 H 2.180869 3.397223 3.948296 3.457242 2.138020 14 H 4.862374 4.633582 3.452424 2.150890 2.710804 15 S 4.667437 3.762168 2.810936 3.169336 4.262217 16 O 4.867824 4.196707 3.002598 2.657294 3.703681 17 H 4.923942 4.218324 2.778788 2.169919 3.457914 18 H 4.045036 2.698965 2.146829 3.463875 4.642955 19 O 4.435925 3.663471 3.252203 3.821863 4.588263 6 7 8 9 10 6 C 0.000000 7 H 4.932113 0.000000 8 H 2.180181 5.557817 0.000000 9 H 3.438158 3.705833 2.491034 0.000000 10 C 4.230042 1.083723 4.593146 2.664200 0.000000 11 C 3.692109 2.694813 5.303137 4.634368 2.885759 12 H 2.134667 4.934234 4.305261 5.003206 4.643445 13 H 1.087818 6.013938 2.463589 4.306867 5.315901 14 H 4.053637 3.719898 5.925152 5.577773 3.951668 15 S 4.886429 2.545656 5.550969 4.091537 2.325936 16 O 4.661838 2.775232 5.871225 4.822228 2.870413 17 H 4.614363 2.098072 6.007195 4.921814 2.681960 18 H 4.870231 1.801021 4.762408 2.443831 1.082704 19 O 4.859824 3.624536 5.116215 3.823320 3.032131 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590130 2.495502 0.000000 14 H 1.083279 2.462389 4.776204 0.000000 15 S 3.115862 4.880359 5.858393 3.811193 0.000000 16 O 2.103002 4.039514 5.575263 2.529817 1.451821 17 H 1.084538 3.720839 5.570223 1.811517 3.050939 18 H 3.967021 5.588991 5.929569 5.028550 2.796198 19 O 4.155698 5.302594 5.729598 4.809548 1.425872 16 17 18 19 16 O 0.000000 17 H 2.159865 0.000000 18 H 3.705670 3.713211 0.000000 19 O 2.613075 4.317360 3.172271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575087 0.8107446 0.6888700 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753866869480 -2.212772925576 -0.436889564114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.698366401313 -2.649252419120 1.023080720809 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.925396997548 -0.633405964125 1.664298812768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.441379159228 1.887021934789 0.665903584432 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 -3.658186650098 2.217878965587 -0.941830056000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250753348587 0.281650452024 -1.449329237069 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.352707145716 0.244668511603 3.940921804922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.084338001969 -3.715596530015 -0.900603790685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.296056935705 -4.523667990877 1.774333786033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.281850368816 -1.172714905189 2.921928561738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.244332140351 3.820833488629 0.991527963568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.987104821883 4.104141230471 -1.703081662193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.919375854747 0.527592639040 -2.624498896505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.109536085567 5.573911635120 -0.056884536052 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.903282239807 -0.528369316481 -0.546831940799 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.339697876840 2.139661311221 -0.848534276819 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 H17 Shell 17 S 6 bf 52 - 52 1.675444417499 3.858815094174 2.458102841326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 1.719544956262 -3.074731816843 3.535874126147 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 O19 Shell 19 SP 6 bf 54 - 57 3.433768443735 -2.611745134834 -2.189839209228 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0619705555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825113580E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01744 0.28018 -0.16935 0.37493 -0.15798 2 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08769 3 1PY 0.00541 0.07247 -0.03900 0.06648 0.07889 4 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30298 -0.16231 0.15001 -0.36708 6 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04002 7 1PY 0.01570 0.10459 -0.04556 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 9 3 C 1S 0.09723 0.38046 -0.12679 -0.27199 -0.30996 10 1PX 0.03425 -0.03685 0.04713 -0.15042 -0.04022 11 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06816 0.38382 -0.10971 -0.27890 0.29208 14 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03749 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02353 0.30724 -0.15147 0.14488 0.38240 18 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 19 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 21 6 C 1S 0.01504 0.27693 -0.16402 0.36626 0.17674 22 1PX 0.00850 0.09259 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.04545 0.07305 0.00802 -0.13946 -0.09544 26 8 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 27 9 H 1S 0.01326 0.09189 -0.05033 0.03754 -0.16769 28 10 C 1S 0.09885 0.18263 -0.02667 -0.30869 -0.30687 29 1PX 0.00116 -0.08344 0.03499 0.07196 0.09603 30 1PY 0.01570 0.03645 0.01516 -0.05435 0.02753 31 1PZ -0.04585 -0.04853 0.01271 0.04141 0.04128 32 11 C 1S 0.04405 0.20568 -0.00364 -0.33846 0.31398 33 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08910 34 1PY -0.02947 -0.08543 0.00446 0.08566 -0.03169 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 38 14 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 39 15 S 1S 0.62512 -0.05900 0.05842 0.03922 -0.00586 40 1PX -0.12198 -0.02339 -0.01399 0.03445 0.01738 41 1PY 0.01079 0.16725 0.42121 0.08141 -0.00053 42 1PZ -0.18347 0.09979 0.09834 -0.05423 -0.04740 43 1D 0 -0.02558 -0.00853 -0.03372 -0.01125 -0.00119 44 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 45 1D-1 0.04962 -0.02977 -0.05370 -0.00610 0.00755 46 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 47 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 48 16 O 1S 0.39512 0.16921 0.59366 0.15446 0.03065 49 1PX 0.02486 -0.01491 0.04289 0.05874 -0.02198 50 1PY -0.23577 -0.03173 -0.17857 -0.06509 0.01467 51 1PZ 0.00746 0.03343 0.04028 -0.03086 0.00264 52 17 H 1S 0.02620 0.08192 0.01764 -0.15044 0.09582 53 18 H 1S 0.03501 0.05693 -0.01692 -0.10552 -0.14018 54 19 O 1S 0.47508 -0.28191 -0.47893 -0.02376 0.05897 55 1PX 0.02956 -0.02665 -0.03268 0.00838 0.00905 56 1PY 0.22481 -0.07528 -0.09054 0.00981 0.01409 57 1PZ 0.14907 -0.05982 -0.10117 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30188 0.27570 0.10343 -0.14674 0.19183 2 1PX 0.08464 -0.16802 -0.14114 0.00150 -0.04886 3 1PY -0.14293 0.05062 0.14544 0.10890 -0.12682 4 1PZ 0.09582 -0.12550 -0.13064 -0.02701 0.00519 5 2 C 1S 0.28025 -0.19862 -0.29883 0.04901 -0.12705 6 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18487 7 1PY -0.05310 -0.07509 0.18804 0.06583 -0.06200 8 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 10 1PX -0.14826 0.22227 -0.01403 -0.04674 0.09433 11 1PY 0.01979 -0.00031 0.30596 -0.10001 0.13130 12 1PZ -0.08518 0.12751 -0.08085 0.02868 0.05402 13 4 C 1S 0.10889 -0.19990 0.21730 -0.14606 0.16045 14 1PX 0.13705 0.17437 0.10162 0.08221 -0.11980 15 1PY 0.14116 0.14448 -0.25721 -0.06326 0.03446 16 1PZ 0.04171 0.06553 0.14592 0.06734 -0.08918 17 5 C 1S -0.30083 -0.17143 -0.28633 -0.07348 0.10648 18 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17303 -0.07631 0.08888 20 1PZ 0.07018 -0.08815 0.08590 -0.08116 0.10134 21 6 C 1S -0.26366 0.30220 0.10913 0.16770 -0.18833 22 1PX -0.03378 -0.11956 -0.06544 -0.05363 0.07108 23 1PY -0.20567 -0.15400 -0.22695 0.06319 -0.09169 24 1PZ 0.03406 -0.03767 0.02126 -0.05288 0.07415 25 7 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 26 8 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 28 10 C 1S -0.33200 0.31790 -0.16511 -0.09025 0.23976 29 1PX 0.02960 0.09550 -0.07814 -0.16669 0.10617 30 1PY 0.00327 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 32 11 C 1S 0.36729 0.27447 -0.15001 0.12079 -0.20912 33 1PX -0.01727 0.09132 -0.02568 0.14434 -0.10422 34 1PY -0.00272 0.05760 -0.17512 0.07432 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07160 36 12 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 37 13 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 38 14 H 1S 0.16776 0.13581 -0.17390 0.08564 -0.13452 39 15 S 1S -0.04023 0.03297 -0.00696 -0.41634 -0.31013 40 1PX 0.01674 -0.03053 -0.00519 -0.01563 -0.02093 41 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00339 43 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 48 16 O 1S 0.05732 -0.05197 -0.03150 0.41804 0.29725 49 1PX -0.03521 -0.04908 0.00430 -0.07435 -0.01833 50 1PY 0.03715 0.03395 -0.03244 0.25307 0.15718 51 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04155 52 17 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16430 53 18 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15027 54 19 O 1S 0.06568 -0.01846 -0.00127 0.40032 0.31365 55 1PX 0.00669 -0.00849 -0.00029 -0.03161 -0.03585 56 1PY 0.00565 -0.00714 0.00759 -0.14191 -0.15212 57 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18476 0.01429 -0.02107 2 1PX 0.25917 0.12188 -0.10274 -0.04041 -0.13822 3 1PY 0.22779 -0.24829 -0.12712 -0.01216 -0.11628 4 1PZ 0.11134 0.14845 -0.04242 0.07615 -0.02685 5 2 C 1S -0.00619 0.07846 -0.18114 -0.00659 -0.00804 6 1PX -0.11176 -0.19916 -0.05141 -0.07878 0.04877 7 1PY 0.22486 -0.20048 0.18749 0.05286 -0.05404 8 1PZ -0.12768 -0.07263 -0.10222 0.08093 0.08924 9 3 C 1S -0.10236 -0.02697 0.20188 0.05862 0.02353 10 1PX -0.15140 0.08170 0.16006 -0.10871 -0.12602 11 1PY 0.05270 0.27298 -0.03030 0.07569 0.08705 12 1PZ -0.09880 -0.01192 0.05992 0.20843 -0.02676 13 4 C 1S -0.09190 -0.02705 -0.21228 -0.01082 0.06877 14 1PX -0.11643 0.17190 -0.10944 -0.11266 -0.09374 15 1PY -0.15451 -0.16601 -0.14002 0.01967 -0.13597 16 1PZ -0.02313 0.17010 -0.05928 0.21458 0.02851 17 5 C 1S -0.00557 0.08365 0.17286 0.01085 0.01849 18 1PX -0.00725 -0.23842 -0.00777 -0.08597 0.04000 19 1PY -0.27423 0.02785 0.20117 0.05545 0.01574 20 1PZ 0.07677 -0.16297 -0.07576 0.05894 0.05471 21 6 C 1S -0.03858 -0.03062 -0.19098 -0.01700 -0.01867 22 1PX 0.30359 0.01605 0.14047 -0.04010 -0.10126 23 1PY 0.00764 0.30611 -0.03166 0.03914 0.03066 24 1PZ 0.20127 -0.07350 0.09188 0.05559 -0.04724 25 7 H 1S 0.18854 0.14151 -0.11889 0.11850 0.02531 26 8 H 1S -0.25528 0.03184 0.21004 0.02026 0.12017 27 9 H 1S -0.17605 0.10699 -0.24343 -0.02849 0.06250 28 10 C 1S 0.06815 -0.05980 -0.02747 0.04064 -0.01657 29 1PX 0.25319 0.06636 -0.26016 -0.09831 0.07588 30 1PY 0.02640 0.32442 0.11957 0.11919 -0.06327 31 1PZ 0.14570 -0.02014 -0.21399 0.22734 0.09507 32 11 C 1S 0.06475 -0.05332 0.01708 0.04890 -0.03255 33 1PX 0.22168 0.17262 0.20518 -0.07226 0.13490 34 1PY 0.15024 -0.20805 0.29068 0.13076 -0.00039 35 1PZ 0.09526 0.21578 -0.00983 0.19772 0.06728 36 12 H 1S -0.18350 0.11601 0.24060 0.03694 -0.00012 37 13 H 1S -0.25328 0.02634 -0.21268 -0.00537 0.07160 38 14 H 1S 0.07234 -0.22059 0.18061 0.03611 -0.04288 39 15 S 1S 0.03071 -0.00735 0.01926 -0.00646 0.07336 40 1PX 0.00189 -0.06359 -0.04072 0.39724 0.22148 41 1PY -0.03499 0.00451 -0.02760 0.18219 -0.30997 42 1PZ 0.08732 0.08972 -0.00890 -0.21496 -0.00504 43 1D 0 0.00267 -0.00281 0.00171 0.01162 0.01557 44 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 45 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06066 46 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01039 47 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 48 16 O 1S 0.01548 -0.02771 0.00328 -0.09496 0.27029 49 1PX -0.02268 -0.07671 -0.04005 0.45799 0.05676 50 1PY 0.06263 -0.00537 0.04540 -0.12518 0.48181 51 1PZ 0.09598 0.13691 0.01595 -0.15938 -0.00977 52 17 H 1S 0.19354 0.16450 0.10400 0.08799 0.09189 53 18 H 1S 0.07796 -0.21223 -0.17338 -0.02488 0.06888 54 19 O 1S 0.00681 0.05618 -0.05058 0.08531 -0.25813 55 1PX 0.00313 -0.04405 -0.01649 0.29475 0.30341 56 1PY -0.02291 -0.05165 0.05080 0.00582 0.20710 57 1PZ 0.04022 0.00128 0.03779 -0.26847 0.35892 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03194 0.05396 -0.04950 0.00717 2 1PX -0.17867 0.23998 0.09810 0.12995 -0.09953 3 1PY -0.04143 0.11256 0.13238 0.02551 0.33999 4 1PZ -0.10191 0.12754 0.00213 0.02962 -0.01311 5 2 C 1S 0.02378 0.05966 -0.02715 0.05498 0.06995 6 1PX 0.18483 -0.11685 -0.03917 -0.06128 0.08357 7 1PY 0.06894 0.40581 0.02034 -0.12806 -0.03323 8 1PZ 0.10007 -0.17746 -0.07195 -0.05217 0.21987 9 3 C 1S 0.03933 0.04620 -0.03068 0.01777 -0.04983 10 1PX -0.21370 -0.15731 0.19043 0.15517 -0.01939 11 1PY -0.03501 -0.03196 -0.13918 0.07409 -0.14790 12 1PZ -0.14803 -0.08088 0.08456 0.01858 0.20634 13 4 C 1S 0.02346 -0.04403 -0.02538 -0.01000 -0.05467 14 1PX -0.17792 0.17302 0.15875 -0.01773 -0.13879 15 1PY -0.12358 0.06545 0.24162 -0.02060 0.22698 16 1PZ -0.05115 0.06960 0.03754 -0.13015 0.01361 17 5 C 1S 0.01946 -0.06579 0.01679 -0.06879 0.04245 18 1PX 0.14707 -0.06089 -0.08301 0.07925 0.08194 19 1PY 0.17234 0.40624 -0.01155 -0.10181 0.18471 20 1PZ 0.06741 -0.17333 -0.05848 0.00146 0.14731 21 6 C 1S -0.03620 -0.03056 0.01382 0.05908 0.02612 22 1PX -0.20466 -0.23912 0.18039 -0.03973 -0.03048 23 1PY -0.11154 -0.06664 -0.04194 0.00137 -0.28760 24 1PZ -0.09231 -0.14956 0.11777 -0.08939 0.20262 25 7 H 1S 0.07341 0.09709 -0.20744 0.17898 0.18921 26 8 H 1S 0.11425 -0.17799 -0.09179 -0.11136 -0.13534 27 9 H 1S 0.02137 -0.29557 -0.05236 0.08178 0.12640 28 10 C 1S -0.06368 0.02051 -0.01738 0.02974 -0.02586 29 1PX 0.20499 0.13065 -0.18682 -0.00438 -0.06034 30 1PY 0.00259 0.02102 -0.13429 0.43051 0.38979 31 1PZ 0.02517 0.09362 -0.20412 -0.08181 0.05958 32 11 C 1S -0.02746 -0.02140 0.01516 -0.03231 -0.04341 33 1PX 0.13820 -0.11002 -0.10615 -0.15900 0.01855 34 1PY 0.10662 -0.08608 -0.26418 0.25774 -0.12940 35 1PZ 0.09385 -0.08806 0.07893 -0.37963 0.16335 36 12 H 1S 0.09218 0.29312 0.02057 -0.10802 0.09916 37 13 H 1S 0.13025 0.17881 -0.15482 0.09510 -0.07942 38 14 H 1S 0.01232 -0.01759 -0.18775 0.29806 -0.17257 39 15 S 1S 0.07592 -0.00170 0.08339 0.05279 -0.02533 40 1PX 0.04417 0.00840 0.24945 0.12808 -0.11597 41 1PY 0.07934 -0.05551 -0.06345 -0.05517 -0.05338 42 1PZ 0.34095 -0.00661 0.24285 0.13849 -0.02363 43 1D 0 -0.04884 0.00614 -0.04651 -0.01240 0.00823 44 1D+1 -0.01744 0.00050 -0.03382 -0.02080 0.01473 45 1D-1 0.01012 0.00270 0.02947 0.00885 0.02580 46 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00855 47 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 48 16 O 1S -0.08593 0.05093 0.05636 0.05410 0.03581 49 1PX 0.12504 -0.02935 0.23423 0.11545 -0.12702 50 1PY -0.12770 0.06868 0.09116 0.10287 0.05870 51 1PZ 0.40024 -0.05095 0.28494 0.05756 0.02351 52 17 H 1S 0.12417 -0.11247 -0.01219 -0.27503 0.09300 53 18 H 1S 0.00471 0.02795 0.00581 -0.28428 -0.27238 54 19 O 1S 0.20929 -0.04086 0.06796 0.02768 -0.06068 55 1PX -0.03617 0.03000 0.24970 0.14102 -0.10617 56 1PY -0.37227 0.03605 -0.27041 -0.14042 0.12736 57 1PZ 0.02253 0.05638 0.17384 0.10485 0.08065 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 -0.03049 -0.00689 0.01486 0.00819 2 1PX -0.11076 0.28661 -0.07795 -0.02810 -0.05026 3 1PY -0.03925 0.07554 0.01364 0.31418 0.07632 4 1PZ 0.32502 0.08951 0.24443 -0.01785 0.02510 5 2 C 1S -0.02773 -0.00491 -0.00713 -0.01802 -0.00694 6 1PX -0.25212 -0.22496 -0.18171 -0.06699 -0.02087 7 1PY 0.09008 -0.15409 0.06970 -0.30202 -0.05382 8 1PZ 0.17331 -0.21045 0.14179 0.10411 0.06674 9 3 C 1S 0.02286 -0.05795 -0.00766 0.00237 0.01047 10 1PX -0.08806 0.26405 0.00372 0.03811 -0.01315 11 1PY 0.08962 0.09197 -0.01524 0.34540 0.09022 12 1PZ 0.21230 0.04261 0.10914 -0.05561 -0.02377 13 4 C 1S 0.02278 0.06338 0.00112 0.01128 0.01115 14 1PX -0.14892 -0.27711 -0.01789 0.11987 0.10696 15 1PY 0.06819 -0.04912 -0.01512 -0.28992 -0.06186 16 1PZ 0.27285 -0.08628 -0.15362 0.15394 0.04626 17 5 C 1S -0.03335 0.00308 0.00502 -0.01065 -0.01873 18 1PX -0.22450 0.26395 0.03537 -0.10740 -0.08861 19 1PY -0.01657 0.07996 -0.01519 0.25270 0.05093 20 1PZ 0.25873 0.18733 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852580 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645446 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848862 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621893 Mulliken charges: 1 1 C -0.058299 2 C -0.243016 3 C 0.191563 4 C -0.141891 5 C -0.079287 6 C -0.209050 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529624 11 C -0.101517 12 H 0.143519 13 H 0.153602 14 H 0.147420 15 S 1.191531 16 O -0.645446 17 H 0.151138 18 H 0.173591 19 O -0.621893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081232 3 C 0.191563 4 C -0.141891 5 C 0.064232 6 C -0.055447 10 C -0.182706 11 C 0.197041 15 S 1.191531 16 O -0.645446 19 O -0.621893 APT charges: 1 1 C -0.058299 2 C -0.243016 3 C 0.191563 4 C -0.141891 5 C -0.079287 6 C -0.209050 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529624 11 C -0.101517 12 H 0.143519 13 H 0.153602 14 H 0.147420 15 S 1.191531 16 O -0.645446 17 H 0.151138 18 H 0.173591 19 O -0.621893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081232 3 C 0.191563 4 C -0.141891 5 C 0.064232 6 C -0.055447 10 C -0.182706 11 C 0.197041 15 S 1.191531 16 O -0.645446 19 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3977 Z= 2.4955 Tot= 2.8930 N-N= 3.410619705555D+02 E-N=-6.107041439882D+02 KE=-3.438851492067D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910244 2 O -1.097430 -1.073336 3 O -1.081541 -0.901469 4 O -1.015897 -1.014812 5 O -0.989764 -1.004420 6 O -0.902934 -0.910539 7 O -0.846320 -0.860950 8 O -0.773030 -0.778208 9 O -0.746391 -0.663241 10 O -0.713354 -0.678522 11 O -0.633002 -0.623531 12 O -0.610604 -0.581180 13 O -0.591271 -0.608800 14 O -0.564090 -0.457026 15 O -0.542227 -0.411857 16 O -0.534580 -0.438539 17 O -0.527144 -0.524045 18 O -0.517156 -0.439408 19 O -0.510289 -0.510904 20 O -0.496220 -0.483939 21 O -0.478661 -0.444150 22 O -0.454123 -0.442671 23 O -0.439601 -0.332748 24 O -0.433486 -0.429633 25 O -0.424430 -0.287694 26 O -0.399857 -0.381538 27 O -0.378278 -0.372103 28 O -0.341874 -0.293104 29 O -0.310621 -0.335647 30 V -0.035468 -0.293178 31 V -0.008135 -0.172468 32 V 0.022676 -0.138747 33 V 0.031841 -0.272284 34 V 0.045121 -0.197336 35 V 0.093211 -0.224267 36 V 0.104193 -0.046677 37 V 0.140924 -0.216701 38 V 0.143112 -0.210924 39 V 0.158658 -0.229719 40 V 0.169284 -0.198196 41 V 0.181690 -0.213872 42 V 0.187316 -0.207648 43 V 0.193705 -0.211953 44 V 0.206815 -0.223420 45 V 0.208170 -0.236793 46 V 0.212831 -0.253325 47 V 0.214351 -0.248321 48 V 0.214707 -0.242274 49 V 0.223195 -0.221079 50 V 0.224977 -0.220828 51 V 0.226759 -0.233531 52 V 0.233131 -0.242236 53 V 0.284572 -0.064572 54 V 0.294010 -0.120917 55 V 0.300051 -0.096020 56 V 0.305201 -0.103163 57 V 0.335979 -0.038827 Total kinetic energy from orbitals=-3.438851492067D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.473 5.276 124.267 19.028 1.583 50.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000942 0.000000440 -0.000000351 2 6 0.000000748 0.000000783 0.000000591 3 6 -0.000002235 0.000001289 -0.000003062 4 6 -0.000001648 -0.000002367 -0.000000331 5 6 0.000000952 0.000000808 0.000000704 6 6 -0.000000796 -0.000001776 -0.000000207 7 1 -0.000000222 0.000000278 0.000000219 8 1 0.000000207 0.000000108 -0.000000053 9 1 0.000000261 -0.000000286 -0.000000336 10 6 0.000003460 -0.000000405 0.000002631 11 6 0.000002156 0.000000330 -0.000001112 12 1 -0.000000133 0.000000170 0.000000163 13 1 0.000000065 0.000000063 0.000000149 14 1 -0.000000456 0.000000600 0.000000639 15 16 -0.000003577 -0.000002699 0.000000775 16 8 0.000001633 0.000003211 -0.000000535 17 1 -0.000000180 -0.000000016 0.000000249 18 1 -0.000000314 -0.000000308 0.000000599 19 8 0.000001022 -0.000000222 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001297 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557627 -1.160368 -0.210934 2 6 0 -1.468739 -1.391571 0.562248 3 6 0 -0.531116 -0.325700 0.897346 4 6 0 -0.802550 1.003933 0.370002 5 6 0 -1.974645 1.182681 -0.477669 6 6 0 -2.819872 0.158170 -0.745912 7 1 0 1.201860 0.136586 2.108440 8 1 0 -3.261411 -1.956250 -0.455306 9 1 0 -1.256543 -2.383491 0.959897 10 6 0 0.648350 -0.611666 1.552419 11 6 0 0.104722 2.022297 0.532961 12 1 0 -2.148739 2.180930 -0.880120 13 1 0 -3.703169 0.290420 -1.366796 14 1 0 0.039678 2.945268 -0.031183 15 16 0 2.019389 -0.269574 -0.262569 16 8 0 1.709925 1.146738 -0.421353 17 1 0 0.842539 2.051404 1.328399 18 1 0 0.876553 -1.618963 1.878032 19 8 0 1.773737 -1.370136 -1.137875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355338 0.000000 3 C 2.455953 1.458598 0.000000 4 C 2.846398 2.493834 1.455917 0.000000 5 C 2.429176 2.822081 2.499931 1.457499 0.000000 6 C 1.446899 2.436912 2.858816 2.455640 1.354985 7 H 4.603839 3.443556 2.164177 2.791437 4.227583 8 H 1.090164 2.137276 3.455846 3.935710 3.392515 9 H 2.135344 1.089522 2.182810 3.468246 3.911502 10 C 3.699835 2.463891 1.379143 2.472525 3.771079 11 C 4.215547 3.759139 2.459706 1.373594 2.459693 12 H 3.432095 3.912235 3.472648 2.181822 1.090310 13 H 2.180154 3.397496 3.945614 3.455309 2.138802 14 H 4.861538 4.629866 3.447783 2.153852 2.713588 15 S 4.663181 3.755828 2.802433 3.159954 4.255305 16 O 4.855823 4.185020 2.988195 2.638023 3.685175 17 H 4.924039 4.216998 2.779093 2.173025 3.457323 18 H 4.045699 2.698776 2.148443 3.460221 4.639813 19 O 4.434403 3.661220 3.247355 3.814073 4.582915 6 7 8 9 10 6 C 0.000000 7 H 4.931746 0.000000 8 H 2.179491 5.556397 0.000000 9 H 3.437125 3.703200 2.490950 0.000000 10 C 4.231257 1.084165 4.596205 2.668158 0.000000 11 C 3.696448 2.691051 5.304371 4.631013 2.876210 12 H 2.135413 4.933290 4.305202 5.001561 4.641071 13 H 1.087751 6.013339 2.464445 4.306888 5.317076 14 H 4.056572 3.717170 5.924690 5.572980 3.940819 15 S 4.882114 2.540670 5.546970 4.085927 2.300208 16 O 4.647759 2.770991 5.860364 4.813554 2.848632 17 H 4.615230 2.098596 6.007104 4.920390 2.679522 18 H 4.868967 1.800240 4.762455 2.444908 1.082935 19 O 4.857015 3.624337 5.114894 3.822320 3.013214 11 12 13 14 15 11 C 0.000000 12 H 2.664591 0.000000 13 H 4.594400 2.495423 0.000000 14 H 1.083682 2.468618 4.779225 0.000000 15 S 3.090549 4.874385 5.854963 3.782593 0.000000 16 O 2.062522 4.021108 5.561361 2.485291 1.458397 17 H 1.085331 3.720494 5.570333 1.814398 3.050098 18 H 3.957741 5.585605 5.928618 5.017736 2.776526 19 O 4.133510 5.297388 5.727683 4.780632 1.427495 16 17 18 19 16 O 0.000000 17 H 2.152304 0.000000 18 H 3.691990 3.711449 0.000000 19 O 2.617658 4.319326 3.156351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663231 0.8141095 0.6909738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4277672055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.078135 0.017441 0.037562 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557925323517E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148273 0.000236126 -0.000061972 2 6 0.000201757 0.000173310 0.000190213 3 6 -0.000353250 0.000148491 -0.000566242 4 6 -0.000160569 -0.000774890 -0.000286180 5 6 0.000408490 0.000044259 0.000199778 6 6 -0.000026972 -0.000192048 0.000126075 7 1 -0.000097324 -0.000088935 0.000043486 8 1 0.000001827 0.000005650 0.000007569 9 1 0.000002270 0.000007953 0.000004640 10 6 0.001601448 0.000012840 -0.001414143 11 6 0.002407767 -0.000868922 -0.001281688 12 1 0.000022832 -0.000003580 0.000007401 13 1 0.000003342 0.000014485 0.000013948 14 1 0.000156444 -0.000119370 -0.000118552 15 16 -0.001204468 -0.000229281 0.001941166 16 8 -0.002408132 0.001278031 0.001135709 17 1 -0.000187600 0.000063808 0.000007035 18 1 0.000040292 -0.000008825 -0.000072199 19 8 -0.000259880 0.000300898 0.000123954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408132 RMS 0.000709246 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 = 0.000003062 at pt 43 Maximum DWI gradient std dev = 0.071915827 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558278 -1.159009 -0.210984 2 6 0 -1.467980 -1.390286 0.563281 3 6 0 -0.531937 -0.325119 0.893789 4 6 0 -0.801733 0.999522 0.367827 5 6 0 -1.972168 1.182487 -0.476404 6 6 0 -2.819836 0.157545 -0.744923 7 1 0 1.198098 0.134375 2.113672 8 1 0 -3.261245 -1.955936 -0.454533 9 1 0 -1.256309 -2.382351 0.960591 10 6 0 0.660059 -0.611452 1.539022 11 6 0 0.122718 2.013148 0.521215 12 1 0 -2.146506 2.180640 -0.878774 13 1 0 -3.703020 0.292081 -1.365357 14 1 0 0.060422 2.932582 -0.049756 15 16 0 2.015283 -0.269402 -0.256172 16 8 0 1.694295 1.153361 -0.413481 17 1 0 0.837517 2.053380 1.337706 18 1 0 0.882713 -1.619357 1.867450 19 8 0 1.772010 -1.368235 -1.137149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357102 0.000000 3 C 2.453967 1.456020 0.000000 4 C 2.842486 2.488628 1.450551 0.000000 5 C 2.428287 2.820340 2.494909 1.454688 0.000000 6 C 1.444582 2.436123 2.855315 2.453544 1.356890 7 H 4.602959 3.440389 2.166165 2.792092 4.225827 8 H 1.090216 2.138154 3.453499 3.931946 3.392919 9 H 2.136417 1.089427 2.182059 3.463390 3.909665 10 C 3.704057 2.467226 1.385340 2.470582 3.769454 11 C 4.217397 3.757054 2.456598 1.380426 2.464505 12 H 3.430562 3.910427 3.468089 2.181162 1.090231 13 H 2.179145 3.397854 3.942137 3.452805 2.139839 14 H 4.860525 4.625908 3.442932 2.157408 2.715931 15 S 4.659496 3.749801 2.795325 3.152003 4.249264 16 O 4.844837 4.174230 2.975057 2.619975 3.667118 17 H 4.924359 4.215909 2.780238 2.176792 3.455977 18 H 4.046261 2.697978 2.150419 3.456119 4.636197 19 O 4.433165 3.659164 3.243604 3.807280 4.578388 6 7 8 9 10 6 C 0.000000 7 H 4.931115 0.000000 8 H 2.178525 5.554351 0.000000 9 H 3.435763 3.699679 2.490817 0.000000 10 C 4.232899 1.084420 4.599840 2.672664 0.000000 11 C 3.702026 2.687405 5.306309 4.627654 2.865867 12 H 2.136399 4.932373 4.305100 4.999660 4.638785 13 H 1.087682 6.012443 2.465430 4.306857 5.318670 14 H 4.059554 3.715466 5.924097 5.568043 3.929881 15 S 4.878477 2.539091 5.543057 4.080242 2.275159 16 O 4.634532 2.769665 5.850367 4.805768 2.827805 17 H 4.616034 2.101124 6.007211 4.919557 2.678311 18 H 4.867314 1.798797 4.762066 2.445397 1.083195 19 O 4.854575 3.626989 5.113219 3.820950 2.995170 11 12 13 14 15 11 C 0.000000 12 H 2.671591 0.000000 13 H 4.599728 2.495226 0.000000 14 H 1.084089 2.474514 4.781898 0.000000 15 S 3.065316 4.869376 5.851883 3.757232 0.000000 16 O 2.020580 4.002943 5.547872 2.442839 1.466982 17 H 1.085916 3.719324 5.570027 1.817120 3.053342 18 H 3.947789 5.581925 5.927359 5.007194 2.759504 19 O 4.111458 5.293018 5.725791 4.754891 1.429243 16 17 18 19 16 O 0.000000 17 H 2.147268 0.000000 18 H 3.680935 3.711020 0.000000 19 O 2.624535 4.325001 3.143489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745778 0.8172208 0.6928691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7610945387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000219 -0.000118 -0.000107 Rot= 1.000000 0.000021 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620265558666E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291734 0.000484509 -0.000111094 2 6 0.000358950 0.000407888 0.000396127 3 6 -0.000605387 0.000239990 -0.001197577 4 6 -0.000142457 -0.001573570 -0.000675355 5 6 0.000832331 0.000042580 0.000467841 6 6 -0.000044725 -0.000357640 0.000292230 7 1 -0.000170678 -0.000134924 0.000109538 8 1 0.000006942 0.000008675 0.000014754 9 1 0.000005808 0.000023726 0.000013569 10 6 0.003638104 0.000088041 -0.003612177 11 6 0.005647993 -0.002419683 -0.003249830 12 1 0.000051614 -0.000007602 0.000027424 13 1 0.000005679 0.000036278 0.000029688 14 1 0.000435756 -0.000272425 -0.000373924 15 16 -0.002927638 -0.000324835 0.004742407 16 8 -0.005972643 0.002997150 0.002952740 17 1 -0.000306091 0.000101177 0.000106375 18 1 0.000121132 -0.000008246 -0.000213448 19 8 -0.000642959 0.000668913 0.000280712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972643 RMS 0.001714017 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 = 0.000004391 at pt 68 Maximum DWI gradient std dev = 0.039747005 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559077 -1.157550 -0.211221 2 6 0 -1.467134 -1.388913 0.564442 3 6 0 -0.533371 -0.324413 0.890075 4 6 0 -0.801514 0.994803 0.365671 5 6 0 -1.969737 1.182402 -0.474877 6 6 0 -2.819905 0.156615 -0.743953 7 1 0 1.193128 0.131891 2.120042 8 1 0 -3.260909 -1.955774 -0.454015 9 1 0 -1.256000 -2.381234 0.961112 10 6 0 0.671860 -0.611050 1.526078 11 6 0 0.141339 2.004089 0.509519 12 1 0 -2.144455 2.180295 -0.877480 13 1 0 -3.702734 0.293595 -1.364254 14 1 0 0.079147 2.920997 -0.066473 15 16 0 2.011539 -0.269635 -0.250037 16 8 0 1.678798 1.161004 -0.405637 17 1 0 0.830782 2.056738 1.347635 18 1 0 0.887719 -1.619475 1.858369 19 8 0 1.770323 -1.366742 -1.136548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359235 0.000000 3 C 2.451622 1.452966 0.000000 4 C 2.838038 2.482874 1.444725 0.000000 5 C 2.427388 2.818591 2.489323 1.451365 0.000000 6 C 1.441827 2.435271 2.851258 2.451067 1.359201 7 H 4.601791 3.436528 2.168371 2.793033 4.223848 8 H 1.090265 2.139209 3.450707 3.927648 3.393480 9 H 2.137703 1.089324 2.181227 3.458141 3.907811 10 C 3.708884 2.470852 1.392567 2.469036 3.768067 11 C 4.219914 3.755351 2.453971 1.388640 2.469989 12 H 3.428851 3.908599 3.463149 2.180437 1.090140 13 H 2.177903 3.398324 3.938120 3.449843 2.141086 14 H 4.859601 4.622159 3.438436 2.161604 2.717983 15 S 4.656225 3.743972 2.789162 3.145023 4.243764 16 O 4.834571 4.164135 2.962942 2.602784 3.649255 17 H 4.924716 4.215011 2.782113 2.180905 3.453827 18 H 4.046848 2.696801 2.152737 3.451971 4.632451 19 O 4.432121 3.657183 3.240472 3.801040 4.574276 6 7 8 9 10 6 C 0.000000 7 H 4.930265 0.000000 8 H 2.177323 5.551806 0.000000 9 H 3.434199 3.695557 2.490635 0.000000 10 C 4.234947 1.084654 4.603881 2.677569 0.000000 11 C 3.708546 2.684245 5.308879 4.624667 2.855486 12 H 2.137602 4.931587 4.304980 4.997731 4.636845 13 H 1.087623 6.011317 2.466456 4.306802 5.320665 14 H 4.062670 3.714958 5.923601 5.563470 3.919551 15 S 4.875295 2.539349 5.539258 4.074622 2.250754 16 O 4.621860 2.770200 5.841006 4.798801 2.808136 17 H 4.616571 2.105456 6.007340 4.919314 2.678469 18 H 4.865496 1.796950 4.761442 2.445583 1.083482 19 O 4.852314 3.631038 5.111370 3.819424 2.977797 11 12 13 14 15 11 C 0.000000 12 H 2.679490 0.000000 13 H 4.605835 2.494959 0.000000 14 H 1.084599 2.480076 4.784360 0.000000 15 S 3.040460 4.864990 5.849071 3.734698 0.000000 16 O 1.977899 3.984828 5.534640 2.402393 1.477043 17 H 1.086528 3.717316 5.569182 1.819780 3.059209 18 H 3.937854 5.578279 5.925993 4.997468 2.744160 19 O 4.089698 5.289052 5.723891 4.731791 1.430990 16 17 18 19 16 O 0.000000 17 H 2.143697 0.000000 18 H 3.671865 3.711958 0.000000 19 O 2.632890 4.332912 3.132474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822956 0.8201501 0.6946003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0685267840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746214994427E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528323 0.000841169 -0.000224392 2 6 0.000576776 0.000758819 0.000705136 3 6 -0.001079508 0.000370652 -0.002071873 4 6 -0.000246981 -0.002677805 -0.001197201 5 6 0.001369005 0.000057950 0.000915888 6 6 -0.000096466 -0.000663758 0.000511131 7 1 -0.000292757 -0.000189383 0.000242823 8 1 0.000019424 0.000007992 0.000017431 9 1 0.000014002 0.000045015 0.000019323 10 6 0.006365750 0.000263561 -0.006496351 11 6 0.010212835 -0.004571409 -0.005963438 12 1 0.000086991 -0.000015567 0.000053473 13 1 0.000013980 0.000062228 0.000040371 14 1 0.000759079 -0.000467915 -0.000661022 15 16 -0.004947647 -0.000775184 0.008343243 16 8 -0.010781099 0.005802763 0.005430474 17 1 -0.000487034 0.000189019 0.000278328 18 1 0.000196580 -0.000001899 -0.000363742 19 8 -0.001154605 0.000963751 0.000420400 ------------------------------------------------------------------- Cartesian Forces: Max 0.010781099 RMS 0.003084097 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017425482 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79699 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560021 -1.156007 -0.211617 2 6 0 -1.466200 -1.387480 0.565719 3 6 0 -0.535308 -0.323710 0.886255 4 6 0 -0.801810 0.989905 0.363472 5 6 0 -1.967344 1.182438 -0.473124 6 6 0 -2.820068 0.155414 -0.742993 7 1 0 1.187287 0.129166 2.127058 8 1 0 -3.260432 -1.955742 -0.453711 9 1 0 -1.255651 -2.380176 0.961473 10 6 0 0.683651 -0.610519 1.513631 11 6 0 0.160485 1.995132 0.497882 12 1 0 -2.142570 2.179918 -0.876253 13 1 0 -3.702330 0.294984 -1.363454 14 1 0 0.096057 2.910485 -0.081469 15 16 0 2.008126 -0.270223 -0.244144 16 8 0 1.663432 1.169538 -0.397835 17 1 0 0.822630 2.061213 1.357668 18 1 0 0.891855 -1.619407 1.850464 19 8 0 1.768671 -1.365575 -1.136042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361717 0.000000 3 C 2.448980 1.449452 0.000000 4 C 2.833191 2.476748 1.438718 0.000000 5 C 2.426515 2.816881 2.483368 1.447561 0.000000 6 C 1.438683 2.434381 2.846777 2.448266 1.361891 7 H 4.600368 3.432053 2.170719 2.794211 4.221614 8 H 1.090303 2.140426 3.447512 3.922938 3.394205 9 H 2.139185 1.089219 2.180277 3.452684 3.905995 10 C 3.714222 2.474685 1.400615 2.467958 3.766917 11 C 4.223057 3.754034 2.451935 1.398055 2.476082 12 H 3.427011 3.906801 3.458017 2.179607 1.090039 13 H 2.176458 3.398922 3.933700 3.446477 2.142531 14 H 4.858811 4.618659 3.434403 2.166279 2.719773 15 S 4.653347 3.738327 2.783832 3.138927 4.238752 16 O 4.824975 4.154681 2.951801 2.586363 3.631579 17 H 4.924986 4.214192 2.784615 2.185162 3.450797 18 H 4.047514 2.695327 2.155302 3.447921 4.628652 19 O 4.431258 3.655251 3.237821 3.795286 4.570518 6 7 8 9 10 6 C 0.000000 7 H 4.929176 0.000000 8 H 2.175910 5.548820 0.000000 9 H 3.432466 3.690980 2.490388 0.000000 10 C 4.237341 1.084931 4.608237 2.682808 0.000000 11 C 3.715916 2.681486 5.312024 4.622086 2.845147 12 H 2.139014 4.930863 4.304863 4.995831 4.635258 13 H 1.087583 6.009952 2.467524 4.306739 5.323005 14 H 4.065934 3.715389 5.923238 5.559311 3.909870 15 S 4.872523 2.540845 5.535575 4.069111 2.227063 16 O 4.609702 2.772035 5.832232 4.792623 2.789673 17 H 4.616720 2.111337 6.007363 4.919569 2.679886 18 H 4.863578 1.794795 4.760655 2.445580 1.083818 19 O 4.850198 3.635942 5.109378 3.817789 2.961105 11 12 13 14 15 11 C 0.000000 12 H 2.688207 0.000000 13 H 4.612636 2.494633 0.000000 14 H 1.085206 2.485329 4.786656 0.000000 15 S 3.015993 4.861176 5.846505 3.714752 0.000000 16 O 1.934623 3.966787 5.521654 2.363821 1.488404 17 H 1.087214 3.714419 5.567704 1.822166 3.067051 18 H 3.928011 5.574729 5.924585 4.988546 2.730154 19 O 4.068208 5.285434 5.721977 4.711099 1.432695 16 17 18 19 16 O 0.000000 17 H 2.140987 0.000000 18 H 3.664478 3.714109 0.000000 19 O 2.642502 4.342402 3.122892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894949 0.8229101 0.6961759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3532676573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954691233039E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877482 0.001312835 -0.000409995 2 6 0.000866497 0.001200459 0.001129102 3 6 -0.001800059 0.000461066 -0.003166512 4 6 -0.000519645 -0.004030943 -0.001890081 5 6 0.002007522 0.000126538 0.001545113 6 6 -0.000189440 -0.001135188 0.000786129 7 1 -0.000464793 -0.000261949 0.000429438 8 1 0.000039270 0.000002948 0.000014788 9 1 0.000024414 0.000068196 0.000020564 10 6 0.009684690 0.000505411 -0.009875898 11 6 0.016042195 -0.007230091 -0.009335298 12 1 0.000126801 -0.000026884 0.000081119 13 1 0.000029021 0.000091092 0.000043684 14 1 0.001090948 -0.000676585 -0.000949568 15 16 -0.007094692 -0.001732839 0.012594690 16 8 -0.016694142 0.009813689 0.008459035 17 1 -0.000749577 0.000339625 0.000496749 18 1 0.000263071 0.000007604 -0.000513450 19 8 -0.001784597 0.001165014 0.000540393 ------------------------------------------------------------------- Cartesian Forces: Max 0.016694142 RMS 0.004783202 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 = 0.000003863 at pt 69 Maximum DWI gradient std dev = 0.009329876 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06268 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561095 -1.154404 -0.212126 2 6 0 -1.465199 -1.386024 0.567093 3 6 0 -0.537563 -0.323152 0.882400 4 6 0 -0.802465 0.985005 0.361168 5 6 0 -1.964989 1.182594 -0.471195 6 6 0 -2.820306 0.154002 -0.742032 7 1 0 1.180912 0.126215 2.134267 8 1 0 -3.259844 -1.955812 -0.453572 9 1 0 -1.255307 -2.379206 0.961703 10 6 0 0.695325 -0.609918 1.501643 11 6 0 0.180029 1.986223 0.486286 12 1 0 -2.140815 2.179529 -0.875114 13 1 0 -3.701825 0.296281 -1.362908 14 1 0 0.111391 2.900927 -0.094944 15 16 0 2.004993 -0.271107 -0.238437 16 8 0 1.648158 1.178841 -0.390081 17 1 0 0.813325 2.066566 1.367339 18 1 0 0.895415 -1.619256 1.843356 19 8 0 1.767033 -1.364648 -1.135602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364485 0.000000 3 C 2.446149 1.445553 0.000000 4 C 2.828165 2.470506 1.432875 0.000000 5 C 2.425699 2.815250 2.477304 1.443375 0.000000 6 C 1.435241 2.433476 2.842071 2.445261 1.364888 7 H 4.598713 3.427069 2.173076 2.795565 4.219130 8 H 1.090322 2.141767 3.444011 3.918025 3.395077 9 H 2.140817 1.089120 2.179175 3.447264 3.904262 10 C 3.719912 2.478627 1.409152 2.467354 3.765960 11 C 4.226710 3.753047 2.450523 1.408328 2.482679 12 H 3.425098 3.905072 3.452924 2.178638 1.089929 13 H 2.174868 3.399640 3.929078 3.442829 2.144132 14 H 4.858150 4.615396 3.430894 2.171158 2.721322 15 S 4.650813 3.732848 2.779132 3.133554 4.234168 16 O 4.815964 4.145807 2.941525 2.570506 3.614060 17 H 4.925044 4.213364 2.787618 2.189276 3.446831 18 H 4.048278 2.693648 2.157950 3.444104 4.624869 19 O 4.430541 3.653348 3.235461 3.789922 4.567041 6 7 8 9 10 6 C 0.000000 7 H 4.927840 0.000000 8 H 2.174332 5.545453 0.000000 9 H 3.430610 3.686082 2.490067 0.000000 10 C 4.239966 1.085310 4.612771 2.688286 0.000000 11 C 3.723951 2.679037 5.315609 4.619869 2.834859 12 H 2.140602 4.930146 4.304762 4.994006 4.633970 13 H 1.087569 6.008350 2.468636 4.306681 5.325578 14 H 4.069296 3.716487 5.922986 5.555554 3.900782 15 S 4.870096 2.542970 5.532000 4.063739 2.204065 16 O 4.597971 2.774648 5.823965 4.787184 2.772394 17 H 4.616342 2.118551 6.007157 4.920230 2.682447 18 H 4.861611 1.792430 4.759761 2.445494 1.084236 19 O 4.848182 3.641188 5.107262 3.816091 2.945035 11 12 13 14 15 11 C 0.000000 12 H 2.697609 0.000000 13 H 4.619980 2.494257 0.000000 14 H 1.085920 2.490284 4.788793 0.000000 15 S 2.991865 4.857849 5.844154 3.697042 0.000000 16 O 1.890843 3.948792 5.508868 2.326873 1.500892 17 H 1.088013 3.710566 5.565495 1.824045 3.076248 18 H 3.918277 5.571314 5.923177 4.980337 2.717082 19 O 4.046905 5.282076 5.720031 4.692468 1.434351 16 17 18 19 16 O 0.000000 17 H 2.138580 0.000000 18 H 3.658444 3.717339 0.000000 19 O 2.653163 4.352872 3.114279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962265 0.8255297 0.6976149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6202628141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125962942094E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001316719 0.001846053 -0.000636147 2 6 0.001197291 0.001667252 0.001633773 3 6 -0.002621708 0.000382236 -0.004348222 4 6 -0.000877884 -0.005396072 -0.002760824 5 6 0.002682380 0.000265049 0.002291825 6 6 -0.000315217 -0.001714735 0.001102248 7 1 -0.000656182 -0.000349845 0.000621107 8 1 0.000063890 -0.000006136 0.000007806 9 1 0.000032448 0.000088207 0.000017894 10 6 0.013214496 0.000758335 -0.013405575 11 6 0.022593213 -0.010190965 -0.013074675 12 1 0.000166809 -0.000038762 0.000106584 13 1 0.000049829 0.000121340 0.000039723 14 1 0.001397817 -0.000872352 -0.001208904 15 16 -0.009179434 -0.003111904 0.017158410 16 8 -0.023198610 0.014693600 0.011758999 17 1 -0.001068084 0.000534524 0.000704422 18 1 0.000328572 0.000014965 -0.000664694 19 8 -0.002492907 0.001309211 0.000656248 ------------------------------------------------------------------- Cartesian Forces: Max 0.023198610 RMS 0.006661661 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 = 0.000001575 at pt 71 Maximum DWI gradient std dev = 0.005949581 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32839 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562273 -1.152776 -0.212695 2 6 0 -1.464168 -1.384581 0.568541 3 6 0 -0.539919 -0.322868 0.878581 4 6 0 -0.803277 0.980290 0.358704 5 6 0 -1.962686 1.182858 -0.469144 6 6 0 -2.820596 0.152462 -0.741057 7 1 0 1.174355 0.123068 2.141224 8 1 0 -3.259177 -1.955959 -0.453546 9 1 0 -1.255010 -2.378340 0.961842 10 6 0 0.706785 -0.609293 1.490013 11 6 0 0.199839 1.977261 0.474683 12 1 0 -2.139159 2.179149 -0.874056 13 1 0 -3.701239 0.297527 -1.362558 14 1 0 0.125455 2.892128 -0.107161 15 16 0 2.002069 -0.272213 -0.232840 16 8 0 1.632925 1.188773 -0.382363 17 1 0 0.803177 2.072524 1.376214 18 1 0 0.898710 -1.619106 1.836637 19 8 0 1.765385 -1.363867 -1.135197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367442 0.000000 3 C 2.443266 1.441387 0.000000 4 C 2.823213 2.464431 1.427533 0.000000 5 C 2.424965 2.813726 2.471405 1.438956 0.000000 6 C 1.431623 2.432580 2.837368 2.442202 1.368087 7 H 4.596858 3.421716 2.175284 2.797006 4.216422 8 H 1.090315 2.143173 3.440337 3.913151 3.396072 9 H 2.142540 1.089032 2.177902 3.442126 3.902647 10 C 3.725766 2.482583 1.417801 2.467170 3.765127 11 C 4.230707 3.752294 2.449687 1.419029 2.489659 12 H 3.423178 3.903443 3.448100 2.177508 1.089813 13 H 2.173202 3.400458 3.924480 3.439054 2.145825 14 H 4.857599 4.612344 3.427916 2.175936 2.722677 15 S 4.648549 3.727515 2.774801 3.128683 4.229936 16 O 4.807424 4.137433 2.931942 2.554941 3.596663 17 H 4.924779 4.212453 2.790958 2.192942 3.441925 18 H 4.049152 2.691888 2.160500 3.440626 4.621171 19 O 4.429920 3.651461 3.233173 3.784817 4.563766 6 7 8 9 10 6 C 0.000000 7 H 4.926261 0.000000 8 H 2.172661 5.541786 0.000000 9 H 3.428685 3.681006 2.489661 0.000000 10 C 4.242684 1.085841 4.617336 2.693907 0.000000 11 C 3.732418 2.676766 5.319457 4.617919 2.824563 12 H 2.142313 4.929378 4.304694 4.992289 4.632886 13 H 1.087584 6.006525 2.469802 4.306638 5.328242 14 H 4.072691 3.717946 5.922809 5.552143 3.892154 15 S 4.867928 2.545101 5.528509 4.058521 2.181652 16 O 4.586551 2.777500 5.816104 4.782400 2.756187 17 H 4.615323 2.126827 6.006614 4.921182 2.685961 18 H 4.859650 1.789951 4.758827 2.445448 1.084760 19 O 4.846218 3.646263 5.105041 3.814383 2.929462 11 12 13 14 15 11 C 0.000000 12 H 2.707539 0.000000 13 H 4.627674 2.493839 0.000000 14 H 1.086764 2.494984 4.790779 0.000000 15 S 2.967955 4.854905 5.841968 3.681105 0.000000 16 O 1.846612 3.930804 5.496218 2.291205 1.514300 17 H 1.088967 3.705729 5.562486 1.825228 3.086128 18 H 3.908606 5.568056 5.921813 4.972676 2.704488 19 O 4.025641 5.278885 5.718033 4.675439 1.435958 16 17 18 19 16 O 0.000000 17 H 2.135904 0.000000 18 H 3.653384 3.721458 0.000000 19 O 2.664635 4.363693 3.106134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025882 0.8280489 0.6989450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8762121555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166421372297E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001780648 0.002342904 -0.000838028 2 6 0.001496958 0.002067704 0.002143764 3 6 -0.003278313 0.000036313 -0.005422351 4 6 -0.001124843 -0.006455175 -0.003759564 5 6 0.003284881 0.000459589 0.003038653 6 6 -0.000449525 -0.002273663 0.001430214 7 1 -0.000822137 -0.000443274 0.000758506 8 1 0.000088515 -0.000017709 -0.000000955 9 1 0.000033055 0.000100379 0.000013792 10 6 0.016419862 0.000964562 -0.016691585 11 6 0.028960610 -0.013179239 -0.016744439 12 1 0.000201845 -0.000047484 0.000127460 13 1 0.000073578 0.000151193 0.000031270 14 1 0.001647881 -0.001034300 -0.001413305 15 16 -0.011039740 -0.004642496 0.021604354 16 8 -0.029507148 0.019758606 0.014924274 17 1 -0.001388767 0.000733595 0.000834624 18 1 0.000403690 0.000015633 -0.000822269 19 8 -0.003219754 0.001462861 0.000785586 ------------------------------------------------------------------- Cartesian Forces: Max 0.029507148 RMS 0.008487072 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 = 0.000003295 at pt 27 Maximum DWI gradient std dev = 0.004626285 at pt 12 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59412 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563525 -1.151161 -0.213271 2 6 0 -1.463149 -1.383186 0.570034 3 6 0 -0.542170 -0.322938 0.874846 4 6 0 -0.804044 0.975902 0.356037 5 6 0 -1.960457 1.183215 -0.467020 6 6 0 -2.820917 0.150877 -0.740057 7 1 0 1.167923 0.119753 2.147566 8 1 0 -3.258462 -1.956163 -0.453589 9 1 0 -1.254803 -2.377587 0.961929 10 6 0 0.717967 -0.608681 1.478615 11 6 0 0.219783 1.968137 0.463025 12 1 0 -2.137577 2.178799 -0.873059 13 1 0 -3.700588 0.298759 -1.362343 14 1 0 0.138521 2.883894 -0.118386 15 16 0 1.999277 -0.273473 -0.227268 16 8 0 1.617689 1.199192 -0.374669 17 1 0 0.792508 2.078816 1.383942 18 1 0 0.902023 -1.619020 1.829943 19 8 0 1.763704 -1.363138 -1.134797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370485 0.000000 3 C 2.440457 1.437094 0.000000 4 C 2.818561 2.458762 1.422929 0.000000 5 C 2.424333 2.812331 2.465895 1.434466 0.000000 6 C 1.427956 2.431712 2.832862 2.439235 1.371372 7 H 4.594831 3.416134 2.177202 2.798432 4.213522 8 H 1.090284 2.144588 3.436628 3.908538 3.397159 9 H 2.144288 1.088955 2.176467 3.437467 3.901173 10 C 3.731615 2.486492 1.426229 2.467307 3.764351 11 C 4.234879 3.751676 2.449325 1.429754 2.496904 12 H 3.421314 3.901936 3.443717 2.176224 1.089692 13 H 2.171531 3.401346 3.920093 3.435305 2.147539 14 H 4.857132 4.609473 3.425438 2.180353 2.723888 15 S 4.646471 3.722304 2.770569 3.124067 4.225981 16 O 4.799246 4.129492 2.922868 2.539406 3.579373 17 H 4.924104 4.211400 2.794453 2.195902 3.436128 18 H 4.050141 2.690172 2.162806 3.437541 4.617613 19 O 4.429340 3.649580 3.230748 3.779818 4.560615 6 7 8 9 10 6 C 0.000000 7 H 4.924447 0.000000 8 H 2.170974 5.537899 0.000000 9 H 3.426748 3.675873 2.489165 0.000000 10 C 4.245367 1.086541 4.621808 2.699595 0.000000 11 C 3.741082 2.674541 5.323392 4.616126 2.814178 12 H 2.144087 4.928507 4.304678 4.990704 4.631906 13 H 1.087625 6.004490 2.471029 4.306615 5.330865 14 H 4.076044 3.719500 5.922669 5.549019 3.883845 15 S 4.865932 2.546687 5.525078 4.053458 2.159666 16 O 4.575336 2.780135 5.808558 4.778185 2.740906 17 H 4.613584 2.135880 6.005658 4.922306 2.690197 18 H 4.857749 1.787433 4.757922 2.445561 1.085400 19 O 4.844256 3.650730 5.102732 3.812709 2.914223 11 12 13 14 15 11 C 0.000000 12 H 2.717838 0.000000 13 H 4.635525 2.493382 0.000000 14 H 1.087775 2.499463 4.792610 0.000000 15 S 2.944133 4.852242 5.839889 3.666502 0.000000 16 O 1.801985 3.912806 5.483644 2.256511 1.528424 17 H 1.090116 3.699926 5.558650 1.825607 3.096055 18 H 3.898924 5.564964 5.920523 4.965396 2.691947 19 O 4.004263 5.275777 5.715957 4.659570 1.437523 16 17 18 19 16 O 0.000000 17 H 2.132458 0.000000 18 H 3.648947 3.726245 0.000000 19 O 2.676687 4.374279 3.098008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086978 0.8305092 0.7001959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1280126121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215865166542E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002193419 0.002711544 -0.000951267 2 6 0.001691473 0.002322820 0.002578526 3 6 -0.003542446 -0.000571279 -0.006241736 4 6 -0.001072489 -0.006999464 -0.004794310 5 6 0.003718572 0.000675818 0.003666376 6 6 -0.000565070 -0.002678300 0.001739805 7 1 -0.000924993 -0.000530254 0.000801806 8 1 0.000108000 -0.000029406 -0.000008328 9 1 0.000022986 0.000102343 0.000011620 10 6 0.018860818 0.001079177 -0.019426658 11 6 0.034225176 -0.015893564 -0.019904859 12 1 0.000227659 -0.000050074 0.000143558 13 1 0.000096564 0.000179007 0.000022669 14 1 0.001816461 -0.001149091 -0.001547637 15 16 -0.012584477 -0.006018537 0.025560827 16 8 -0.034818945 0.024253039 0.017547640 17 1 -0.001653362 0.000894525 0.000844461 18 1 0.000494298 0.000007057 -0.000986070 19 8 -0.003906808 0.001694640 0.000943577 ------------------------------------------------------------------- Cartesian Forces: Max 0.034818945 RMS 0.010031096 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 = 0.000005439 at pt 28 Maximum DWI gradient std dev = 0.003865445 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85985 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564827 -1.149587 -0.213807 2 6 0 -1.462181 -1.381869 0.571553 3 6 0 -0.544159 -0.323396 0.871204 4 6 0 -0.804592 0.971911 0.353135 5 6 0 -1.958315 1.183648 -0.464859 6 6 0 -2.821254 0.149322 -0.739019 7 1 0 1.161844 0.116286 2.153033 8 1 0 -3.257732 -1.956406 -0.453664 9 1 0 -1.254723 -2.376951 0.962008 10 6 0 0.728854 -0.608110 1.467311 11 6 0 0.239732 1.958779 0.451280 12 1 0 -2.136056 2.178499 -0.872092 13 1 0 -3.699886 0.300011 -1.362205 14 1 0 0.150771 2.876082 -0.128840 15 16 0 1.996546 -0.274830 -0.221637 16 8 0 1.602441 1.209971 -0.367003 17 1 0 0.781607 2.085206 1.390279 18 1 0 0.905573 -1.619040 1.822991 19 8 0 1.761961 -1.362378 -1.134372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373526 0.000000 3 C 2.437815 1.432801 0.000000 4 C 2.814357 2.453653 1.419170 0.000000 5 C 2.423814 2.811081 2.460911 1.430043 0.000000 6 C 1.424349 2.430890 2.828682 2.436469 1.374648 7 H 4.592652 3.410434 2.178728 2.799750 4.210465 8 H 1.090231 2.145965 3.432998 3.904339 3.398316 9 H 2.146004 1.088890 2.174909 3.433397 3.899853 10 C 3.737338 2.490326 1.434214 2.467653 3.763583 11 C 4.239084 3.751120 2.449315 1.440192 2.504306 12 H 3.419553 3.900569 3.439869 2.174818 1.089568 13 H 2.169910 3.402273 3.916039 3.431700 2.149212 14 H 4.856718 4.606769 3.423402 2.184236 2.724974 15 S 4.644501 3.717187 2.766197 3.119471 4.222232 16 O 4.791358 4.121946 2.914149 2.523704 3.562198 17 H 4.922967 4.210167 2.797939 2.197981 3.429507 18 H 4.051248 2.688607 2.164790 3.434846 4.614236 19 O 4.428749 3.647692 3.228004 3.774756 4.557516 6 7 8 9 10 6 C 0.000000 7 H 4.922411 0.000000 8 H 2.169339 5.533858 0.000000 9 H 3.424846 3.670772 2.488580 0.000000 10 C 4.247925 1.087403 4.626113 2.705311 0.000000 11 C 3.749744 2.672271 5.327274 4.614411 2.803654 12 H 2.145871 4.927499 4.304727 4.989268 4.630951 13 H 1.087686 6.002255 2.472320 4.306612 5.333346 14 H 4.079273 3.720980 5.922529 5.546144 3.875755 15 S 4.864030 2.547304 5.521682 4.048541 2.137911 16 O 4.564258 2.782240 5.801270 4.774481 2.726404 17 H 4.611092 2.145465 6.004250 4.923505 2.694934 18 H 4.855949 1.784926 4.757109 2.445935 1.086148 19 O 4.842252 3.654261 5.100349 3.811110 2.899135 11 12 13 14 15 11 C 0.000000 12 H 2.728362 0.000000 13 H 4.643363 2.492888 0.000000 14 H 1.088990 2.503722 4.794255 0.000000 15 S 2.920312 4.849774 5.837865 3.652909 0.000000 16 O 1.757065 3.894807 5.471117 2.222610 1.543076 17 H 1.091481 3.693207 5.553995 1.825147 3.105498 18 H 3.889180 5.562039 5.919331 4.958376 2.679109 19 O 3.982657 5.272678 5.713774 4.644521 1.439054 16 17 18 19 16 O 0.000000 17 H 2.127873 0.000000 18 H 3.644860 3.731494 0.000000 19 O 2.689104 4.384153 3.089543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146695 0.8329472 0.7013931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3815967598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272254357720E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002502125 0.002905136 -0.000939845 2 6 0.001741757 0.002394496 0.002885867 3 6 -0.003334067 -0.001337887 -0.006766443 4 6 -0.000645010 -0.007020516 -0.005768078 5 6 0.003940611 0.000878377 0.004099449 6 6 -0.000643842 -0.002849729 0.002011445 7 1 -0.000948424 -0.000601537 0.000744553 8 1 0.000118545 -0.000038690 -0.000011697 9 1 0.000001705 0.000094396 0.000014248 10 6 0.020342912 0.001076163 -0.021453607 11 6 0.037730371 -0.018040764 -0.022222195 12 1 0.000242098 -0.000045478 0.000156413 13 1 0.000115385 0.000203617 0.000018026 14 1 0.001888353 -0.001209108 -0.001608850 15 16 -0.013784105 -0.007030244 0.028803642 16 8 -0.038525881 0.027596217 0.019316934 17 1 -0.001821228 0.000989947 0.000731561 18 1 0.000597969 -0.000011580 -0.001148877 19 8 -0.004515024 0.002047183 0.001137453 ------------------------------------------------------------------- Cartesian Forces: Max 0.038525881 RMS 0.011135645 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 = 0.000006598 at pt 28 Maximum DWI gradient std dev = 0.003246486 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12558 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566166 -1.148073 -0.214267 2 6 0 -1.461293 -1.380655 0.573086 3 6 0 -0.545782 -0.324240 0.867624 4 6 0 -0.804792 0.968314 0.349968 5 6 0 -1.956264 1.184146 -0.462685 6 6 0 -2.821597 0.147854 -0.737927 7 1 0 1.156277 0.112663 2.157468 8 1 0 -3.257020 -1.956670 -0.453737 9 1 0 -1.254808 -2.376434 0.962118 10 6 0 0.739482 -0.607610 1.455958 11 6 0 0.259552 1.949171 0.439437 12 1 0 -2.134586 2.178267 -0.871117 13 1 0 -3.699142 0.301314 -1.362089 14 1 0 0.162284 2.868613 -0.138693 15 16 0 1.993811 -0.276243 -0.215855 16 8 0 1.587207 1.221002 -0.359391 17 1 0 0.770708 2.091513 1.395084 18 1 0 0.909528 -1.619206 1.815557 19 8 0 1.760126 -1.361509 -1.133896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376504 0.000000 3 C 2.435393 1.428609 0.000000 4 C 2.810674 2.449170 1.416246 0.000000 5 C 2.423414 2.809986 2.456504 1.425789 0.000000 6 C 1.420876 2.430128 2.824889 2.433962 1.377847 7 H 4.590333 3.404693 2.179813 2.800890 4.207278 8 H 1.090163 2.147276 3.429524 3.900628 3.399526 9 H 2.147652 1.088833 2.173280 3.429953 3.898696 10 C 3.742867 2.494087 1.441644 2.468103 3.762795 11 C 4.243221 3.750588 2.449552 1.450142 2.511758 12 H 3.417930 3.899355 3.436577 2.173335 1.089446 13 H 2.168376 3.403218 3.912368 3.428308 2.150802 14 H 4.856327 4.604227 3.421746 2.187501 2.725920 15 S 4.642572 3.712128 2.761478 3.114684 4.218619 16 O 4.783731 4.114788 2.905681 2.507728 3.545167 17 H 4.921346 4.208736 2.801290 2.199100 3.422133 18 H 4.052480 2.687272 2.166435 3.432507 4.611067 19 O 4.428100 3.645777 3.224782 3.769447 4.554386 6 7 8 9 10 6 C 0.000000 7 H 4.920166 0.000000 8 H 2.167805 5.529712 0.000000 9 H 3.423011 3.665759 2.487910 0.000000 10 C 4.250310 1.088406 4.630218 2.711052 0.000000 11 C 3.758246 2.669926 5.331007 4.612736 2.792987 12 H 2.147627 4.926340 4.304854 4.987992 4.629974 13 H 1.087757 5.999831 2.473675 4.306628 5.335627 14 H 4.082298 3.722316 5.922351 5.543505 3.867841 15 S 4.862156 2.546639 5.518300 4.043754 2.116153 16 O 4.553294 2.783648 5.794224 4.771266 2.712555 17 H 4.607841 2.155398 6.002376 4.924705 2.699991 18 H 4.854284 1.782459 4.756437 2.446651 1.086993 19 O 4.840160 3.656623 5.097899 3.809616 2.883993 11 12 13 14 15 11 C 0.000000 12 H 2.738966 0.000000 13 H 4.651042 2.492357 0.000000 14 H 1.090445 2.507715 4.795658 0.000000 15 S 2.896468 4.847437 5.835849 3.640132 0.000000 16 O 1.712024 3.876850 5.458637 2.189460 1.558098 17 H 1.093070 3.685638 5.548547 1.823880 3.114061 18 H 3.879367 5.559285 5.918249 4.951564 2.665681 19 O 3.960770 5.269521 5.711450 4.630060 1.440559 16 17 18 19 16 O 0.000000 17 H 2.121944 0.000000 18 H 3.640938 3.737045 0.000000 19 O 2.701688 4.392955 3.080454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206073 0.8353937 0.7025562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6416405583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332920560377E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002685903 0.002924188 -0.000799171 2 6 0.001649448 0.002285757 0.003048661 3 6 -0.002707548 -0.002128888 -0.007041742 4 6 0.000110026 -0.006654146 -0.006606843 5 6 0.003960869 0.001041767 0.004313774 6 6 -0.000680431 -0.002774188 0.002238086 7 1 -0.000896099 -0.000652910 0.000605778 8 1 0.000118089 -0.000043422 -0.000009414 9 1 -0.000029090 0.000078771 0.000023407 10 6 0.020885431 0.000945594 -0.022737189 11 6 0.039121024 -0.019352371 -0.023483150 12 1 0.000244927 -0.000034314 0.000168219 13 1 0.000127707 0.000224203 0.000020318 14 1 0.001856997 -0.001210148 -0.001601965 15 16 -0.014629840 -0.007599073 0.031242092 16 8 -0.040246235 0.029446845 0.020027529 17 1 -0.001876914 0.001012036 0.000526112 18 1 0.000705725 -0.000039574 -0.001299464 19 8 -0.005028183 0.002529870 0.001364960 ------------------------------------------------------------------- Cartesian Forces: Max 0.040246235 RMS 0.011718723 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 = 0.000007098 at pt 19 Maximum DWI gradient std dev = 0.002860187 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39131 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567535 -1.146621 -0.214615 2 6 0 -1.460501 -1.379562 0.574631 3 6 0 -0.546965 -0.325456 0.864037 4 6 0 -0.804544 0.965056 0.346490 5 6 0 -1.954292 1.184702 -0.460505 6 6 0 -2.821940 0.146513 -0.736755 7 1 0 1.151326 0.108852 2.160778 8 1 0 -3.256357 -1.956936 -0.453774 9 1 0 -1.255094 -2.376037 0.962304 10 6 0 0.749933 -0.607216 1.444387 11 6 0 0.279088 1.939358 0.427508 12 1 0 -2.133160 2.178121 -0.870088 13 1 0 -3.698370 0.302698 -1.361940 14 1 0 0.173055 2.861459 -0.148088 15 16 0 1.991009 -0.277692 -0.209817 16 8 0 1.572056 1.232187 -0.351892 17 1 0 0.759973 2.097614 1.398308 18 1 0 0.914028 -1.619563 1.807442 19 8 0 1.758155 -1.360454 -1.133339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379382 0.000000 3 C 2.433209 1.424586 0.000000 4 C 2.807518 2.445314 1.414080 0.000000 5 C 2.423137 2.809054 2.452664 1.421762 0.000000 6 C 1.417585 2.429435 2.821489 2.431731 1.380928 7 H 4.587879 3.398952 2.180447 2.801813 4.203979 8 H 1.090084 2.148506 3.426246 3.897416 3.400780 9 H 2.149210 1.088782 2.171632 3.427116 3.897707 10 C 3.748179 2.497802 1.448496 2.468566 3.761970 11 C 4.247217 3.750072 2.449959 1.459482 2.519139 12 H 3.416466 3.898306 3.433818 2.171822 1.089327 13 H 2.166949 3.404168 3.909080 3.425154 2.152282 14 H 4.855920 4.601856 3.420416 2.190125 2.726669 15 S 4.640624 3.707074 2.756221 3.109504 4.215073 16 O 4.776379 4.108051 2.897410 2.491450 3.528341 17 H 4.919237 4.207101 2.804425 2.199255 3.414064 18 H 4.053846 2.686227 2.167770 3.430470 4.608118 19 O 4.427344 3.643799 3.220917 3.763684 4.551130 6 7 8 9 10 6 C 0.000000 7 H 4.917719 0.000000 8 H 2.166402 5.525489 0.000000 9 H 3.421267 3.660856 2.487163 0.000000 10 C 4.252501 1.089534 4.634126 2.716849 0.000000 11 C 3.766454 2.667541 5.334523 4.611112 2.782225 12 H 2.149331 4.925025 4.305065 4.986884 4.628945 13 H 1.087832 5.997222 2.475094 4.306661 5.337679 14 H 4.085027 3.723536 5.922097 5.541113 3.860112 15 S 4.860256 2.544446 5.514910 4.039072 2.094098 16 O 4.542467 2.784314 5.787440 4.768560 2.699242 17 H 4.603845 2.165570 6.000041 4.925865 2.705241 18 H 4.852774 1.780049 4.755947 2.447775 1.087926 19 O 4.837922 3.657637 5.095383 3.808253 2.868545 11 12 13 14 15 11 C 0.000000 12 H 2.749492 0.000000 13 H 4.658428 2.491788 0.000000 14 H 1.092165 2.511347 4.796730 0.000000 15 S 2.872658 4.845178 5.833804 3.628089 0.000000 16 O 1.667129 3.859009 5.446241 2.157143 1.573353 17 H 1.094873 3.677271 5.542338 1.821886 3.121473 18 H 3.869533 5.556701 5.917287 4.944966 2.651384 19 O 3.938609 5.266227 5.708940 4.616038 1.442043 16 17 18 19 16 O 0.000000 17 H 2.114625 0.000000 18 H 3.637059 3.742797 0.000000 19 O 2.714237 4.400436 3.070485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266085 0.8378770 0.7036995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9117851450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394916513482E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002746739 0.002797404 -0.000543601 2 6 0.001441253 0.002024451 0.003072147 3 6 -0.001781552 -0.002832681 -0.007146202 4 6 0.001069028 -0.006079487 -0.007264062 5 6 0.003815375 0.001149772 0.004318100 6 6 -0.000677640 -0.002480563 0.002420815 7 1 -0.000783345 -0.000684728 0.000414975 8 1 0.000105863 -0.000042010 -0.000000477 9 1 -0.000066463 0.000058298 0.000039966 10 6 0.020610497 0.000688699 -0.023301124 11 6 0.038244529 -0.019590806 -0.023556695 12 1 0.000236987 -0.000018025 0.000181053 13 1 0.000131970 0.000240239 0.000031334 14 1 0.001722511 -0.001150103 -0.001535159 15 16 -0.015098185 -0.007743149 0.032856784 16 8 -0.039757499 0.029643697 0.019548743 17 1 -0.001825515 0.000967776 0.000273482 18 1 0.000805707 -0.000076136 -0.001425962 19 8 -0.005446785 0.003127351 0.001615882 ------------------------------------------------------------------- Cartesian Forces: Max 0.039757499 RMS 0.011748239 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= -0.0024023195 Current lowest Hessian eigenvalue = 0.0002603045 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007312 at pt 19 Maximum DWI gradient std dev = 0.002621439 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65704 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568945 -1.145226 -0.214814 2 6 0 -1.459818 -1.378605 0.576196 3 6 0 -0.547644 -0.327039 0.860330 4 6 0 -0.803767 0.962038 0.342628 5 6 0 -1.952379 1.185310 -0.458315 6 6 0 -2.822281 0.145336 -0.735468 7 1 0 1.147061 0.104779 2.162904 8 1 0 -3.255787 -1.957176 -0.453733 9 1 0 -1.255628 -2.375762 0.962621 10 6 0 0.760347 -0.606971 1.432381 11 6 0 0.298133 1.929455 0.415529 12 1 0 -2.131771 2.178081 -0.868943 13 1 0 -3.697580 0.304206 -1.361692 14 1 0 0.182998 2.854641 -0.157152 15 16 0 1.988079 -0.279172 -0.203377 16 8 0 1.557112 1.243436 -0.344607 17 1 0 0.749490 2.103447 1.399965 18 1 0 0.919215 -1.620176 1.798417 19 8 0 1.755984 -1.359120 -1.132667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382145 0.000000 3 C 2.431260 1.420770 0.000000 4 C 2.804846 2.442041 1.412562 0.000000 5 C 2.422983 2.808289 2.449348 1.417981 0.000000 6 C 1.414500 2.428819 2.818454 2.429752 1.383868 7 H 4.585276 3.393212 2.180640 2.802504 4.200579 8 H 1.089998 2.149651 3.423178 3.894663 3.402075 9 H 2.150668 1.088733 2.170016 3.424832 3.896890 10 C 3.753286 2.501521 1.454801 2.468969 3.761102 11 C 4.251015 3.749595 2.450500 1.468126 2.526294 12 H 3.415169 3.897430 3.431540 2.170313 1.089215 13 H 2.165641 3.405119 3.906143 3.422222 2.153639 14 H 4.855456 4.599675 3.419384 2.192129 2.727123 15 S 4.638604 3.701957 2.750210 3.103728 4.211522 16 O 4.769371 4.101810 2.889336 2.474919 3.511814 17 H 4.916645 4.205273 2.807316 2.198496 3.405331 18 H 4.055359 2.685513 2.168845 3.428676 4.605393 19 O 4.426422 3.641699 3.216198 3.757205 4.547619 6 7 8 9 10 6 C 0.000000 7 H 4.915067 0.000000 8 H 2.165146 5.521188 0.000000 9 H 3.419626 3.656046 2.486345 0.000000 10 C 4.254499 1.090779 4.637867 2.722765 0.000000 11 C 3.774236 2.665228 5.337777 4.609595 2.771478 12 H 2.150970 4.923557 4.305364 4.985954 4.627846 13 H 1.087908 5.994422 2.476574 4.306714 5.339495 14 H 4.087357 3.724758 5.921721 5.539011 3.852623 15 S 4.858281 2.540476 5.511489 4.034461 2.071348 16 O 4.531852 2.784294 5.780988 4.766439 2.686360 17 H 4.599111 2.175962 5.997258 4.926974 2.710633 18 H 4.851433 1.777705 4.755669 2.449369 1.088947 19 O 4.835459 3.657127 5.092786 3.807045 2.852454 11 12 13 14 15 11 C 0.000000 12 H 2.759731 0.000000 13 H 4.665369 2.491178 0.000000 14 H 1.094161 2.514465 4.797345 0.000000 15 S 2.849034 4.842958 5.831702 3.616800 0.000000 16 O 1.622792 3.841399 5.434005 2.125867 1.588715 17 H 1.096865 3.668131 5.535382 1.819291 3.127568 18 H 3.859793 5.554285 5.916446 4.938649 2.635895 19 O 3.916243 5.262697 5.706178 4.602358 1.443515 16 17 18 19 16 O 0.000000 17 H 2.106039 0.000000 18 H 3.633144 3.748724 0.000000 19 O 2.726516 4.406430 3.059344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327743 0.8404262 0.7048327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1949607533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455216346180E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002697387 0.002562555 -0.000193908 2 6 0.001153090 0.001646661 0.002969505 3 6 -0.000682265 -0.003381069 -0.007154068 4 6 0.002080542 -0.005450804 -0.007710240 5 6 0.003541833 0.001191530 0.004132289 6 6 -0.000643373 -0.002015949 0.002562858 7 1 -0.000629485 -0.000700195 0.000202139 8 1 0.000081667 -0.000033239 0.000016074 9 1 -0.000107106 0.000035830 0.000064121 10 6 0.019649988 0.000311952 -0.023173630 11 6 0.035060675 -0.018558975 -0.022361740 12 1 0.000219300 0.000001816 0.000196519 13 1 0.000126974 0.000251218 0.000052143 14 1 0.001490156 -0.001028884 -0.001416934 15 16 -0.015131315 -0.007528507 0.033640849 16 8 -0.036934319 0.028134489 0.017797356 17 1 -0.001684130 0.000872301 0.000020844 18 1 0.000885348 -0.000120476 -0.001517495 19 8 -0.005780193 0.003809746 0.001873319 ------------------------------------------------------------------- Cartesian Forces: Max 0.036934319 RMS 0.011220817 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560600 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92275 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570417 -1.143870 -0.214812 2 6 0 -1.459256 -1.377804 0.577801 3 6 0 -0.547735 -0.329016 0.856328 4 6 0 -0.802372 0.959122 0.338259 5 6 0 -1.950493 1.185971 -0.456096 6 6 0 -2.822625 0.144358 -0.734005 7 1 0 1.143544 0.100296 2.163780 8 1 0 -3.255370 -1.957348 -0.453548 9 1 0 -1.256477 -2.375612 0.963151 10 6 0 0.770922 -0.606948 1.419635 11 6 0 0.316366 1.919675 0.403574 12 1 0 -2.130412 2.178176 -0.867585 13 1 0 -3.696796 0.305894 -1.361250 14 1 0 0.191927 2.848235 -0.166015 15 16 0 1.984951 -0.280699 -0.196323 16 8 0 1.542591 1.254642 -0.337714 17 1 0 0.739269 2.109008 1.400118 18 1 0 0.925264 -1.621155 1.788166 19 8 0 1.753506 -1.357377 -1.131833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384788 0.000000 3 C 2.429520 1.417182 0.000000 4 C 2.802578 2.439283 1.411572 0.000000 5 C 2.422950 2.807704 2.446503 1.414441 0.000000 6 C 1.411631 2.428289 2.815736 2.427964 1.386653 7 H 4.582484 3.387430 2.180405 2.802981 4.197084 8 H 1.089909 2.150715 3.420311 3.892294 3.403405 9 H 2.152028 1.088685 2.168474 3.423033 3.896254 10 C 3.758224 2.505314 1.460622 2.469251 3.760189 11 C 4.254554 3.749208 2.451177 1.475976 2.532984 12 H 3.414045 3.896740 3.429687 2.168834 1.089111 13 H 2.164455 3.406074 3.903504 3.419463 2.154858 14 H 4.854877 4.597726 3.418657 2.193553 2.727129 15 S 4.636462 3.696684 2.743156 3.097112 4.207888 16 O 4.762856 4.096221 2.881522 2.458276 3.495764 17 H 4.913577 4.203282 2.809991 2.196916 3.395931 18 H 4.057031 2.685170 2.169717 3.427067 4.602896 19 O 4.425248 3.639383 3.210299 3.749647 4.543661 6 7 8 9 10 6 C 0.000000 7 H 4.912189 0.000000 8 H 2.164045 5.516770 0.000000 9 H 3.418100 3.651265 2.485468 0.000000 10 C 4.256313 1.092151 4.641489 2.728900 0.000000 11 C 3.781416 2.663210 5.340718 4.608303 2.760946 12 H 2.152537 4.921946 4.305753 4.985212 4.626665 13 H 1.087982 5.991411 2.478113 4.306793 5.341077 14 H 4.089143 3.726217 5.921162 5.537280 3.845492 15 S 4.856188 2.534405 5.508019 4.029875 2.047346 16 O 4.521602 2.783743 5.775009 4.765058 2.673811 17 H 4.593628 2.186674 5.994036 4.928059 2.716210 18 H 4.850263 1.775423 4.755629 2.451499 1.090070 19 O 4.832645 3.654851 5.090076 3.806016 2.835243 11 12 13 14 15 11 C 0.000000 12 H 2.769367 0.000000 13 H 4.671655 2.490522 0.000000 14 H 1.096422 2.516832 4.797317 0.000000 15 S 2.825898 4.840751 5.829528 3.606395 0.000000 16 O 1.579684 3.824216 5.422077 2.096023 1.604041 17 H 1.098997 3.658187 5.527662 1.816263 3.132260 18 H 3.850367 5.552034 5.915722 4.932753 2.618769 19 O 3.893831 5.258782 5.703060 4.588956 1.444985 16 17 18 19 16 O 0.000000 17 H 2.096504 0.000000 18 H 3.629141 3.754902 0.000000 19 O 2.738203 4.410815 3.046630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392219 0.8430761 0.7059610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4935093663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510853340537E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002553637 0.002256067 0.000229712 2 6 0.000821513 0.001187058 0.002751515 3 6 0.000479545 -0.003744812 -0.007118823 4 6 0.002991631 -0.004870126 -0.007918371 5 6 0.003165345 0.001157505 0.003772920 6 6 -0.000589552 -0.001432394 0.002664945 7 1 -0.000454357 -0.000703942 -0.000005637 8 1 0.000045226 -0.000016138 0.000041762 9 1 -0.000147638 0.000013868 0.000095547 10 6 0.018094111 -0.000177275 -0.022347634 11 6 0.029635687 -0.016132619 -0.019875028 12 1 0.000192478 0.000023711 0.000215557 13 1 0.000111200 0.000256302 0.000083516 14 1 0.001170726 -0.000849834 -0.001254801 15 16 -0.014624832 -0.007031600 0.033554661 16 8 -0.031753901 0.024954913 0.014751296 17 1 -0.001474827 0.000744158 -0.000190604 18 1 0.000931451 -0.000172252 -0.001563345 19 8 -0.006040169 0.004537410 0.002112813 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554661 RMS 0.010162910 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787228 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18842 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571993 -1.142521 -0.214516 2 6 0 -1.458828 -1.377198 0.579471 3 6 0 -0.547090 -0.331474 0.851748 4 6 0 -0.800243 0.956119 0.333178 5 6 0 -1.948597 1.186682 -0.453830 6 6 0 -2.822985 0.143634 -0.732267 7 1 0 1.140855 0.095133 2.163295 8 1 0 -3.255219 -1.957377 -0.453091 9 1 0 -1.257754 -2.375600 0.964029 10 6 0 0.781918 -0.607271 1.405720 11 6 0 0.333229 1.910411 0.391797 12 1 0 -2.129087 2.178455 -0.865859 13 1 0 -3.696065 0.307851 -1.360457 14 1 0 0.199488 2.842406 -0.174813 15 16 0 1.981550 -0.282310 -0.188330 16 8 0 1.528898 1.265645 -0.331536 17 1 0 0.729247 2.114365 1.398847 18 1 0 0.932410 -1.622699 1.776208 19 8 0 1.750541 -1.355016 -1.130768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387308 0.000000 3 C 2.427951 1.413839 0.000000 4 C 2.800600 2.436958 1.410991 0.000000 5 C 2.423032 2.807324 2.444085 1.411120 0.000000 6 C 1.408992 2.427861 2.813277 2.426271 1.389255 7 H 4.579412 3.381510 2.179749 2.803299 4.193512 8 H 1.089820 2.151700 3.417621 3.890191 3.404757 9 H 2.153294 1.088633 2.167049 3.421643 3.895824 10 C 3.763027 2.509266 1.466019 2.469365 3.759243 11 C 4.257737 3.749008 2.452053 1.482858 2.538818 12 H 3.413107 3.896267 3.428211 2.167400 1.089017 13 H 2.163400 3.407043 3.901106 3.416788 2.155913 14 H 4.854104 4.596087 3.418292 2.194446 2.726452 15 S 4.634156 3.691138 2.734630 3.089344 4.204103 16 O 4.757128 4.091584 2.874139 2.441833 3.480541 17 H 4.910034 4.201197 2.812557 2.194658 3.385832 18 H 4.058865 2.685232 2.170440 3.425598 4.600640 19 O 4.423683 3.636683 3.202674 3.740452 4.538954 6 7 8 9 10 6 C 0.000000 7 H 4.909039 0.000000 8 H 2.163103 5.512145 0.000000 9 H 3.416710 3.646380 2.484554 0.000000 10 C 4.257953 1.093676 4.645045 2.735387 0.000000 11 C 3.787704 2.661898 5.343274 4.607447 2.751015 12 H 2.154028 4.920216 4.306235 4.984690 4.625396 13 H 1.088053 5.988145 2.479701 4.306914 5.342426 14 H 4.090167 3.728329 5.920334 5.536073 3.838956 15 S 4.853952 2.525742 5.504516 4.025281 2.021314 16 O 4.512026 2.782959 5.769786 4.764723 2.661550 17 H 4.587350 2.197976 5.990386 4.929201 2.722154 18 H 4.849265 1.773198 4.755841 2.454244 1.091331 19 O 4.829275 3.650411 5.087212 3.805208 2.816226 11 12 13 14 15 11 C 0.000000 12 H 2.777867 0.000000 13 H 4.676944 2.489821 0.000000 14 H 1.098885 2.518062 4.796358 0.000000 15 S 2.803843 4.838569 5.827305 3.597190 0.000000 16 O 1.539012 3.807832 5.410757 2.068350 1.619125 17 H 1.101172 3.647338 5.519116 1.813035 3.135514 18 H 3.841676 5.549960 5.915105 4.927557 2.599374 19 O 3.871691 5.254247 5.699421 4.575803 1.446462 16 17 18 19 16 O 0.000000 17 H 2.086623 0.000000 18 H 3.625039 3.761558 0.000000 19 O 2.748775 4.413457 3.031749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460955 0.8458677 0.7070809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8085843881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559153207313E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002332739 0.001910114 0.000708154 2 6 0.000483483 0.000676772 0.002420869 3 6 0.001602251 -0.003919233 -0.007067947 4 6 0.003655966 -0.004381822 -0.007850240 5 6 0.002694416 0.001037961 0.003247894 6 6 -0.000535056 -0.000786991 0.002721423 7 1 -0.000278754 -0.000700817 -0.000181770 8 1 -0.000004182 0.000010014 0.000079253 9 1 -0.000184322 -0.000005488 0.000132945 10 6 0.015969488 -0.000773340 -0.020747488 11 6 0.022273151 -0.012354342 -0.016210089 12 1 0.000156362 0.000046045 0.000237843 13 1 0.000082158 0.000253810 0.000126096 14 1 0.000785253 -0.000623583 -0.001056311 15 16 -0.013414616 -0.006312128 0.032484541 16 8 -0.024425788 0.020294158 0.010537972 17 1 -0.001220379 0.000603206 -0.000330223 18 1 0.000928350 -0.000231711 -0.001550375 19 8 -0.006235042 0.005257374 0.002297451 ------------------------------------------------------------------- Cartesian Forces: Max 0.032484541 RMS 0.008662864 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 = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003418863 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45395 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573742 -1.141137 -0.213752 2 6 0 -1.458560 -1.376867 0.581222 3 6 0 -0.545446 -0.334581 0.846136 4 6 0 -0.797217 0.952773 0.327081 5 6 0 -1.946674 1.187428 -0.451516 6 6 0 -2.823397 0.143257 -0.730097 7 1 0 1.139102 0.088804 2.161309 8 1 0 -3.255570 -1.957119 -0.452094 9 1 0 -1.259643 -2.375752 0.965486 10 6 0 0.793585 -0.608188 1.390145 11 6 0 0.347687 1.902392 0.380509 12 1 0 -2.127840 2.179004 -0.863507 13 1 0 -3.695521 0.310200 -1.359016 14 1 0 0.205008 2.837479 -0.183660 15 16 0 1.977840 -0.284055 -0.178938 16 8 0 1.516832 1.276129 -0.326664 17 1 0 0.719348 2.119657 1.396241 18 1 0 0.940898 -1.625186 1.761881 19 8 0 1.746776 -1.351686 -1.129373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389671 0.000000 3 C 2.426495 1.410785 0.000000 4 C 2.798750 2.434991 1.410704 0.000000 5 C 2.423212 2.807207 2.442100 1.408022 0.000000 6 C 1.406629 2.427574 2.811032 2.424530 1.391597 7 H 4.575902 3.375309 2.178678 2.803598 4.189969 8 H 1.089735 2.152599 3.415084 3.888198 3.406080 9 H 2.154468 1.088576 2.165802 3.420596 3.895658 10 C 3.767680 2.513439 1.470989 2.469282 3.758320 11 C 4.260394 3.749180 2.453272 1.488434 2.543134 12 H 3.412381 3.896075 3.427092 2.166033 1.088936 13 H 2.162497 3.408037 3.898898 3.414086 2.156745 14 H 4.853013 4.594911 3.418424 2.194864 2.724729 15 S 4.631706 3.685230 2.724023 3.080055 4.200163 16 O 4.752760 4.088472 2.867549 2.426266 3.466891 17 H 4.906047 4.199192 2.815245 2.191961 3.375045 18 H 4.060803 2.685705 2.171052 3.424261 4.598694 19 O 4.421489 3.633310 3.192400 3.728765 4.533008 6 7 8 9 10 6 C 0.000000 7 H 4.905567 0.000000 8 H 2.162322 5.507160 0.000000 9 H 3.415513 3.641154 2.483649 0.000000 10 C 4.259419 1.095388 4.648560 2.742328 0.000000 11 C 3.792595 2.662083 5.345326 4.607409 2.742480 12 H 2.155427 4.918471 4.306803 4.984454 4.624079 13 H 1.088122 5.984587 2.481290 4.307104 5.343537 14 H 4.090069 3.731839 5.919106 5.535658 3.833523 15 S 4.851623 2.513814 5.501121 4.020721 1.992371 16 O 4.503748 2.782522 5.765887 4.765994 2.649749 17 H 4.580230 2.210404 5.986352 4.930583 2.728861 18 H 4.848428 1.771042 4.756281 2.457636 1.092783 19 O 4.825013 3.643194 5.084163 3.804694 2.794518 11 12 13 14 15 11 C 0.000000 12 H 2.784300 0.000000 13 H 4.680657 2.489092 0.000000 14 H 1.101377 2.517531 4.794030 0.000000 15 S 2.784049 4.836517 5.825182 3.589837 0.000000 16 O 1.503063 3.793022 5.400685 2.044295 1.633563 17 H 1.103198 3.635445 5.509686 1.809945 3.137327 18 H 3.834565 5.548123 5.914566 4.923620 2.576947 19 O 3.850483 5.248724 5.695015 4.562951 1.447948 16 17 18 19 16 O 0.000000 17 H 2.077479 0.000000 18 H 3.620959 3.769168 0.000000 19 O 2.757287 4.414131 3.013899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535414 0.8488303 0.7081667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1370443045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598265405070E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002060638 0.001555519 0.001214819 2 6 0.000182881 0.000150217 0.001971738 3 6 0.002560178 -0.003908734 -0.006994306 4 6 0.003940074 -0.003968617 -0.007453013 5 6 0.002129323 0.000826600 0.002564839 6 6 -0.000512913 -0.000156619 0.002717131 7 1 -0.000129464 -0.000695233 -0.000294746 8 1 -0.000067312 0.000044822 0.000132528 9 1 -0.000212022 -0.000020457 0.000172112 10 6 0.013249166 -0.001466907 -0.018209752 11 6 0.013868861 -0.007662072 -0.011819555 12 1 0.000110500 0.000065988 0.000260229 13 1 0.000036177 0.000240706 0.000179711 14 1 0.000378289 -0.000377454 -0.000834752 15 16 -0.011276654 -0.005388703 0.030212144 16 8 -0.015746978 0.014700456 0.005657898 17 1 -0.000943755 0.000470318 -0.000384116 18 1 0.000855600 -0.000298972 -0.001460145 19 8 -0.006361313 0.005889142 0.002367235 ------------------------------------------------------------------- Cartesian Forces: Max 0.030212144 RMS 0.006934574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005856 at pt 33 Maximum DWI gradient std dev = 0.004432926 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71912 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575756 -1.139678 -0.212223 2 6 0 -1.458482 -1.376973 0.582987 3 6 0 -0.542440 -0.338565 0.838871 4 6 0 -0.793170 0.948810 0.319669 5 6 0 -1.944783 1.188142 -0.449261 6 6 0 -2.823958 0.143362 -0.727287 7 1 0 1.138295 0.080576 2.157923 8 1 0 -3.256901 -1.956304 -0.449991 9 1 0 -1.262377 -2.376112 0.967851 10 6 0 0.805784 -0.610159 1.372866 11 6 0 0.358111 1.896794 0.370258 12 1 0 -2.126828 2.179933 -0.860182 13 1 0 -3.695505 0.313041 -1.356392 14 1 0 0.207456 2.833989 -0.192556 15 16 0 1.974015 -0.285942 -0.167746 16 8 0 1.507777 1.285498 -0.324015 17 1 0 0.709679 2.125080 1.392399 18 1 0 0.950594 -1.629277 1.744724 19 8 0 1.741753 -1.346883 -1.127558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391750 0.000000 3 C 2.425067 1.408155 0.000000 4 C 2.796838 2.433360 1.410592 0.000000 5 C 2.423439 2.807462 2.440632 1.405257 0.000000 6 C 1.404666 2.427502 2.808991 2.422594 1.393489 7 H 4.571737 3.368697 2.177257 2.804205 4.186822 8 H 1.089665 2.153365 3.412703 3.886133 3.407226 9 H 2.155529 1.088510 2.164842 3.419854 3.895868 10 C 3.771963 2.517699 1.475338 2.469061 3.757613 11 C 4.262279 3.750042 2.455081 1.492207 2.545019 12 H 3.411921 3.896282 3.426354 2.164800 1.088874 13 H 2.161794 3.409049 3.896869 3.411294 2.157247 14 H 4.851462 4.594455 3.419252 2.194887 2.721552 15 S 4.629391 3.679129 2.710830 3.069120 4.196326 16 O 4.750707 4.087799 2.862390 2.412891 3.456202 17 H 4.901789 4.197671 2.818464 2.189273 3.363887 18 H 4.062572 2.686436 2.171557 3.423160 4.597241 19 O 4.418332 3.628825 3.178221 3.713557 4.525150 6 7 8 9 10 6 C 0.000000 7 H 4.901819 0.000000 8 H 2.161696 5.501622 0.000000 9 H 3.414642 3.635218 2.482869 0.000000 10 C 4.260688 1.097266 4.651916 2.749530 0.000000 11 C 3.795352 2.665161 5.346726 4.608777 2.736869 12 H 2.156681 4.917041 4.307409 4.984629 4.622914 13 H 1.088190 5.980808 2.482713 4.307408 5.344413 14 H 4.088384 3.737979 5.917343 5.536434 3.830234 15 S 4.849530 2.498299 5.498387 4.016544 1.960451 16 O 4.497892 2.783589 5.764313 4.769702 2.639264 17 H 4.572403 2.224800 5.982128 4.932542 2.736997 18 H 4.847714 1.769056 4.756757 2.461409 1.094462 19 O 4.819416 3.632655 5.081046 3.804582 2.769643 11 12 13 14 15 11 C 0.000000 12 H 2.787306 0.000000 13 H 4.682029 2.488424 0.000000 14 H 1.103535 2.514438 4.789864 0.000000 15 S 2.768562 4.834969 5.823669 3.585431 0.000000 16 O 1.475612 3.781249 5.393108 2.026311 1.646579 17 H 1.104757 3.622555 5.499544 1.807446 3.137774 18 H 3.830583 5.546724 5.914030 4.921996 2.551368 19 O 3.831366 5.241741 5.689595 4.550603 1.449407 16 17 18 19 16 O 0.000000 17 H 2.070733 0.000000 18 H 3.617464 3.778540 0.000000 19 O 2.762220 4.412470 2.992604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615442 0.8518997 0.7091370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4627788037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628044851276E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001794304 0.001227030 0.001691341 2 6 -0.000024224 -0.000335037 0.001405160 3 6 0.003153638 -0.003716431 -0.006830201 4 6 0.003769826 -0.003551365 -0.006704510 5 6 0.001500931 0.000538246 0.001773754 6 6 -0.000575515 0.000338255 0.002632577 7 1 -0.000045081 -0.000688586 -0.000305242 8 1 -0.000141652 0.000083710 0.000203955 9 1 -0.000222755 -0.000029772 0.000201205 10 6 0.009965853 -0.002212532 -0.014589163 11 6 0.006366565 -0.003216626 -0.007753142 12 1 0.000057102 0.000077687 0.000272819 13 1 -0.000028811 0.000213657 0.000240357 14 1 0.000036373 -0.000167086 -0.000622972 15 16 -0.008052897 -0.004228690 0.026511110 16 8 -0.007596425 0.009359216 0.001279601 17 1 -0.000674533 0.000365916 -0.000367036 18 1 0.000693836 -0.000369568 -0.001274429 19 8 -0.006387928 0.006311975 0.002234817 ------------------------------------------------------------------- Cartesian Forces: Max 0.026511110 RMS 0.005323596 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 = 0.000003897 at pt 33 Maximum DWI gradient std dev = 0.004972483 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98365 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578147 -1.138151 -0.209590 2 6 0 -1.458587 -1.377725 0.584492 3 6 0 -0.537965 -0.343504 0.829539 4 6 0 -0.788250 0.944158 0.310980 5 6 0 -1.943120 1.188674 -0.447351 6 6 0 -2.824891 0.144019 -0.723700 7 1 0 1.137793 0.069729 2.154266 8 1 0 -3.259942 -1.954609 -0.445878 9 1 0 -1.266013 -2.376731 0.971269 10 6 0 0.817319 -0.613801 1.355424 11 6 0 0.363473 1.894481 0.361348 12 1 0 -2.126363 2.181250 -0.855734 13 1 0 -3.696679 0.316287 -1.351879 14 1 0 0.206258 2.832253 -0.201489 15 16 0 1.970824 -0.287790 -0.155049 16 8 0 1.502965 1.293157 -0.324204 17 1 0 0.700711 2.130801 1.387400 18 1 0 0.960149 -1.635763 1.725595 19 8 0 1.735080 -1.340172 -1.125412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393333 0.000000 3 C 2.423550 1.406132 0.000000 4 C 2.794769 2.432139 1.410538 0.000000 5 C 2.423614 2.808181 2.439770 1.403060 0.000000 6 C 1.403264 2.427727 2.807180 2.420473 1.394702 7 H 4.566728 3.361623 2.175736 2.805704 4.184791 8 H 1.089624 2.153912 3.410500 3.883934 3.407969 9 H 2.156433 1.088436 2.164291 3.419436 3.896546 10 C 3.775368 2.521441 1.478652 2.468998 3.757517 11 C 4.263327 3.751937 2.457716 1.494027 2.544116 12 H 3.411749 3.896983 3.426008 2.163831 1.088835 13 H 2.161325 3.410024 3.895046 3.408559 2.157360 14 H 4.849441 4.594931 3.420864 2.194669 2.716914 15 S 4.628090 3.673655 2.695652 3.057347 4.193369 16 O 4.751828 4.090248 2.859226 2.403107 3.449867 17 H 4.897686 4.197259 2.822713 2.187192 3.353171 18 H 4.063508 2.686817 2.171911 3.422576 4.596532 19 O 4.414008 3.622801 3.159417 3.694398 4.514863 6 7 8 9 10 6 C 0.000000 7 H 4.898069 0.000000 8 H 2.161179 5.495341 0.000000 9 H 3.414264 3.628076 2.482387 0.000000 10 C 4.261777 1.099120 4.654730 2.756043 0.000000 11 C 3.795670 2.672797 5.347546 4.611993 2.735990 12 H 2.157703 4.916639 4.307936 4.985311 4.622423 13 H 1.088255 5.977120 2.483656 4.307842 5.345160 14 H 4.084993 3.748183 5.915092 5.538633 3.830491 15 S 4.848577 2.480866 5.497616 4.013649 1.928312 16 O 4.495603 2.787999 5.766114 4.776355 2.632062 17 H 4.564418 2.242129 5.978148 4.935485 2.747264 18 H 4.846978 1.767490 4.756692 2.464516 1.096282 19 O 4.812227 3.619511 5.078341 3.804876 2.743072 11 12 13 14 15 11 C 0.000000 12 H 2.786182 0.000000 13 H 4.680884 2.487999 0.000000 14 H 1.104952 2.508578 4.783973 0.000000 15 S 2.759085 4.834672 5.823907 3.584762 0.000000 16 O 1.459457 3.774023 5.389497 2.016264 1.657377 17 H 1.105603 3.609230 5.489367 1.805848 3.137183 18 H 3.831424 5.546116 5.913323 4.923938 2.524939 19 O 3.815068 5.232961 5.683234 4.538729 1.450754 16 17 18 19 16 O 0.000000 17 H 2.067570 0.000000 18 H 3.615923 3.790605 0.000000 19 O 2.762288 4.408151 2.969197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696758 0.8547936 0.7098454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7524835988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000097 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650265551508E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001632964 0.000950810 0.002035372 2 6 -0.000107503 -0.000692834 0.000767399 3 6 0.003168773 -0.003353917 -0.006428488 4 6 0.003248782 -0.003049861 -0.005736917 5 6 0.000922291 0.000229763 0.001017939 6 6 -0.000761953 0.000574724 0.002477096 7 1 -0.000058214 -0.000675527 -0.000197745 8 1 -0.000215115 0.000114990 0.000284291 9 1 -0.000208349 -0.000034105 0.000198904 10 6 0.006483673 -0.002863594 -0.010184015 11 6 0.001903654 -0.000478927 -0.005182482 12 1 0.000007239 0.000072537 0.000259146 13 1 -0.000104149 0.000175500 0.000296717 14 1 -0.000145245 -0.000051719 -0.000475331 15 16 -0.004073317 -0.002825745 0.021608665 16 8 -0.002186247 0.005605639 -0.001251709 17 1 -0.000453668 0.000296910 -0.000327155 18 1 0.000457052 -0.000424341 -0.001007211 19 8 -0.006244740 0.006429701 0.001845526 ------------------------------------------------------------------- Cartesian Forces: Max 0.021608665 RMS 0.004047594 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 = 0.000002037 at pt 33 Maximum DWI gradient std dev = 0.004028001 at pt 35 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24797 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581168 -1.136607 -0.205682 2 6 0 -1.458818 -1.379225 0.585300 3 6 0 -0.532557 -0.349209 0.818346 4 6 0 -0.782842 0.939020 0.301317 5 6 0 -1.941850 1.188842 -0.446076 6 6 0 -2.826565 0.145074 -0.719283 7 1 0 1.135895 0.055905 2.152641 8 1 0 -3.265403 -1.951915 -0.438834 9 1 0 -1.270208 -2.377677 0.975221 10 6 0 0.826407 -0.619525 1.340595 11 6 0 0.365226 1.894614 0.352952 12 1 0 -2.126655 2.182683 -0.850594 13 1 0 -3.699814 0.319719 -1.344871 14 1 0 0.202565 2.831556 -0.211120 15 16 0 1.969369 -0.289208 -0.141872 16 8 0 1.502021 1.299262 -0.326573 17 1 0 0.692763 2.136929 1.381079 18 1 0 0.967286 -1.645088 1.706645 19 8 0 1.726654 -1.331366 -1.123278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394341 0.000000 3 C 2.421866 1.404708 0.000000 4 C 2.792714 2.431430 1.410495 0.000000 5 C 2.423681 2.809275 2.439359 1.401538 0.000000 6 C 1.402395 2.428201 2.805547 2.418425 1.395283 7 H 4.560737 3.353906 2.174440 2.808708 4.184422 8 H 1.089616 2.154199 3.408462 3.881808 3.408254 9 H 2.157174 1.088355 2.164121 3.419379 3.897595 10 C 3.777554 2.523860 1.480742 2.469584 3.758408 11 C 4.263990 3.754882 2.461168 1.494619 2.541488 12 H 3.411770 3.898075 3.425929 2.163198 1.088810 13 H 2.161020 3.410870 3.893391 3.406199 2.157231 14 H 4.847217 4.596211 3.423079 2.194381 2.711499 15 S 4.629206 3.670066 2.680532 3.046248 4.192232 16 O 4.756101 4.095409 2.857937 2.396794 3.447712 17 H 4.894126 4.198321 2.828243 2.185928 3.343434 18 H 4.062889 2.685903 2.172074 3.422793 4.596568 19 O 4.408769 3.615074 3.136649 3.671743 4.501997 6 7 8 9 10 6 C 0.000000 7 H 4.894587 0.000000 8 H 2.160693 5.488032 0.000000 9 H 3.414361 3.619111 2.482263 0.000000 10 C 4.262853 1.100639 4.656666 2.760506 0.000000 11 C 3.794484 2.685825 5.348287 4.616744 2.740259 12 H 2.158463 4.918011 4.308270 4.986379 4.623230 13 H 1.088313 5.973798 2.483935 4.308336 5.346081 14 H 4.080569 3.763337 5.912719 5.541892 3.834965 15 S 4.850050 2.465475 5.500511 4.013037 1.900837 16 O 4.497002 2.797586 5.771575 4.785373 2.630142 17 H 4.556827 2.263257 5.974764 4.939599 2.759988 18 H 4.845937 1.766555 4.755300 2.465370 1.098007 19 O 4.803633 3.606266 5.076827 3.805213 2.718057 11 12 13 14 15 11 C 0.000000 12 H 2.782262 0.000000 13 H 4.678402 2.487925 0.000000 14 H 1.105666 2.501046 4.777371 0.000000 15 S 2.754487 4.836315 5.827318 3.586859 0.000000 16 O 1.452068 3.771249 5.390317 2.012421 1.666062 17 H 1.105912 3.596050 5.479762 1.804965 3.136118 18 H 3.837244 5.546509 5.912194 4.929803 2.501919 19 O 3.799959 5.222153 5.676420 4.526013 1.451951 16 17 18 19 16 O 0.000000 17 H 2.067041 0.000000 18 H 3.617888 3.805917 0.000000 19 O 2.757789 4.401113 2.946782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774580 0.8571181 0.7101742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9805167623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667105937280E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001640488 0.000714881 0.002174317 2 6 -0.000131146 -0.000872783 0.000150404 3 6 0.002642877 -0.002867350 -0.005659736 4 6 0.002623093 -0.002505330 -0.004800420 5 6 0.000508932 -0.000044004 0.000432749 6 6 -0.001037194 0.000571351 0.002309630 7 1 -0.000144390 -0.000645503 -0.000034920 8 1 -0.000269645 0.000128474 0.000348691 9 1 -0.000169979 -0.000037625 0.000151266 10 6 0.003471490 -0.003193888 -0.005952172 11 6 0.000375359 0.000368259 -0.004063497 12 1 -0.000022925 0.000048298 0.000210107 13 1 -0.000169730 0.000139214 0.000337106 14 1 -0.000168396 -0.000030306 -0.000412671 15 16 -0.000313330 -0.001359010 0.016469116 16 8 0.000388193 0.003475401 -0.001913232 17 1 -0.000305613 0.000246017 -0.000302423 18 1 0.000215154 -0.000433821 -0.000724360 19 8 -0.005852263 0.006297723 0.001280045 ------------------------------------------------------------------- Cartesian Forces: Max 0.016469116 RMS 0.003079521 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 = 0.000001043 at pt 33 Maximum DWI gradient std dev = 0.003710819 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.51247 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585228 -1.135149 -0.200584 2 6 0 -1.459199 -1.381387 0.585019 3 6 0 -0.527181 -0.355314 0.806218 4 6 0 -0.777312 0.933644 0.290947 5 6 0 -1.940984 1.188473 -0.445599 6 6 0 -2.829389 0.146269 -0.713972 7 1 0 1.130955 0.039508 2.154827 8 1 0 -3.273612 -1.948441 -0.428564 9 1 0 -1.274328 -2.379079 0.978434 10 6 0 0.831995 -0.627083 1.330343 11 6 0 0.365762 1.895411 0.343941 12 1 0 -2.127508 2.183709 -0.845815 13 1 0 -3.705416 0.323276 -1.335079 14 1 0 0.198471 2.830518 -0.222563 15 16 0 1.970371 -0.289819 -0.129220 16 8 0 1.503892 1.304175 -0.329794 17 1 0 0.685703 2.143327 1.373222 18 1 0 0.970555 -1.656786 1.689774 19 8 0 1.716797 -1.320448 -1.121598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394900 0.000000 3 C 2.420196 1.403714 0.000000 4 C 2.791069 2.431217 1.410490 0.000000 5 C 2.423696 2.810422 2.439091 1.400561 0.000000 6 C 1.401861 2.428690 2.804055 2.416783 1.395520 7 H 4.553877 3.345465 2.173487 2.813363 4.185588 8 H 1.089629 2.154297 3.406703 3.880157 3.408286 9 H 2.157755 1.088275 2.164143 3.419620 3.898683 10 C 3.778794 2.524689 1.481866 2.471049 3.760270 11 C 4.264874 3.758458 2.465119 1.494799 2.538546 12 H 3.411840 3.899209 3.425915 2.162850 1.088788 13 H 2.160765 3.411472 3.891891 3.404453 2.157072 14 H 4.845202 4.597847 3.425563 2.194078 2.706165 15 S 4.633914 3.669279 2.667789 3.036966 4.193345 16 O 4.763182 4.102320 2.858266 2.393012 3.448764 17 H 4.891244 4.200652 2.834747 2.185193 3.334568 18 H 4.060684 2.683288 2.172030 3.423753 4.596997 19 O 4.403410 3.605996 3.111815 3.646477 4.486760 6 7 8 9 10 6 C 0.000000 7 H 4.891394 0.000000 8 H 2.160232 5.479604 0.000000 9 H 3.414651 3.608165 2.482384 0.000000 10 C 4.264157 1.101588 4.657870 2.762232 0.000000 11 C 3.793108 2.703554 5.349487 4.622094 2.748334 12 H 2.158977 4.921283 4.308401 4.987468 4.625460 13 H 1.088360 5.970800 2.483731 4.308742 5.347501 14 H 4.076103 3.783020 5.910689 5.545397 3.842899 15 S 4.854874 2.455595 5.508175 4.014969 1.881481 16 O 4.501740 2.812793 5.780468 4.795449 2.633868 17 H 4.549779 2.288058 5.972033 4.944668 2.774602 18 H 4.844438 1.766188 4.752407 2.463171 1.099399 19 O 4.794291 3.595505 5.077287 3.804953 2.697340 11 12 13 14 15 11 C 0.000000 12 H 2.777594 0.000000 13 H 4.676025 2.488049 0.000000 14 H 1.106045 2.493388 4.771194 0.000000 15 S 2.752069 4.839882 5.834770 3.589546 0.000000 16 O 1.448730 3.771859 5.395336 2.011304 1.672916 17 H 1.106003 3.583282 5.470778 1.804481 3.134949 18 H 3.846446 5.547667 5.910591 4.938526 2.485351 19 O 3.783497 5.209016 5.669903 4.510442 1.453035 16 17 18 19 16 O 0.000000 17 H 2.067335 0.000000 18 H 3.623588 3.823900 0.000000 19 O 2.749714 4.391471 2.928107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848631 0.8585476 0.7100791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1418200782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680243580354E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001762924 0.000506596 0.002129964 2 6 -0.000188799 -0.000899216 -0.000341980 3 6 0.001894445 -0.002350045 -0.004605138 4 6 0.002054556 -0.002046421 -0.004028140 5 6 0.000264287 -0.000274187 0.000024795 6 6 -0.001318800 0.000469300 0.002179776 7 1 -0.000227302 -0.000585095 0.000085392 8 1 -0.000294024 0.000125670 0.000374962 9 1 -0.000121965 -0.000045228 0.000072383 10 6 0.001439906 -0.003069715 -0.002897117 11 6 0.000180569 0.000248108 -0.003585047 12 1 -0.000027207 0.000014522 0.000135688 13 1 -0.000211710 0.000115829 0.000358381 14 1 -0.000115920 -0.000057751 -0.000396295 15 16 0.002256895 -0.000192362 0.012199133 16 8 0.001541446 0.002181282 -0.001631175 17 1 -0.000218939 0.000198339 -0.000287670 18 1 0.000045830 -0.000387349 -0.000495865 19 8 -0.005190347 0.006047723 0.000707951 ------------------------------------------------------------------- Cartesian Forces: Max 0.012199133 RMS 0.002416622 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 = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003715315 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77700 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590552 -1.133897 -0.194657 2 6 0 -1.459881 -1.383958 0.583566 3 6 0 -0.522697 -0.361365 0.794514 4 6 0 -0.772031 0.928203 0.280269 5 6 0 -1.940451 1.187441 -0.445988 6 6 0 -2.833568 0.147433 -0.707811 7 1 0 1.123050 0.022240 2.160320 8 1 0 -3.284127 -1.944648 -0.415897 9 1 0 -1.277810 -2.381061 0.979597 10 6 0 0.834395 -0.635374 1.324513 11 6 0 0.366413 1.895609 0.334045 12 1 0 -2.128347 2.183822 -0.842650 13 1 0 -3.713420 0.327039 -1.322798 14 1 0 0.195479 2.828137 -0.236163 15 16 0 1.973590 -0.289588 -0.117676 16 8 0 1.507993 1.307881 -0.332731 17 1 0 0.679269 2.149556 1.364090 18 1 0 0.970470 -1.669243 1.675811 19 8 0 1.706423 -1.307760 -1.120710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395199 0.000000 3 C 2.418944 1.403035 0.000000 4 C 2.790131 2.431299 1.410532 0.000000 5 C 2.423718 2.811232 2.438785 1.399950 0.000000 6 C 1.401495 2.428957 2.802852 2.415748 1.395645 7 H 4.546802 3.336925 2.172800 2.818988 4.187550 8 H 1.089638 2.154339 3.405492 3.879246 3.408277 9 H 2.158143 1.088212 2.164168 3.419956 3.899435 10 C 3.779771 2.524496 1.482457 2.473019 3.762593 11 C 4.266272 3.762070 2.469105 1.494932 2.536055 12 H 3.411859 3.899999 3.425842 2.162665 1.088770 13 H 2.160525 3.411770 3.890710 3.403380 2.156967 14 H 4.843698 4.599339 3.427973 2.193748 2.701502 15 S 4.642216 3.671254 2.658701 3.029820 4.196323 16 O 4.772779 4.110216 2.860204 2.391325 3.452405 17 H 4.889017 4.203677 2.841455 2.184638 3.326407 18 H 4.057848 2.679737 2.171814 3.424992 4.597406 19 O 4.399068 3.596644 3.087510 3.620083 4.470008 6 7 8 9 10 6 C 0.000000 7 H 4.888422 0.000000 8 H 2.159866 5.470717 0.000000 9 H 3.414822 3.596400 2.482573 0.000000 10 C 4.265804 1.101975 4.658911 2.761848 0.000000 11 C 3.792290 2.723471 5.351302 4.627107 2.757882 12 H 2.159259 4.925631 4.308388 4.988201 4.628423 13 H 1.088397 5.967952 2.483410 4.308947 5.349497 14 H 4.072316 3.804810 5.909268 5.548370 3.852250 15 S 4.862922 2.451514 5.520122 4.018690 1.870091 16 O 4.509598 2.831317 5.792260 4.805330 2.641294 17 H 4.543269 2.314389 5.969872 4.950200 2.789527 18 H 4.842796 1.766109 4.748967 2.458895 1.100369 19 O 4.785351 3.588089 5.080156 3.803803 2.681726 11 12 13 14 15 11 C 0.000000 12 H 2.773356 0.000000 13 H 4.674460 2.488100 0.000000 14 H 1.106329 2.486592 4.766106 0.000000 15 S 2.749938 4.844505 5.845907 3.591090 0.000000 16 O 1.446797 3.774952 5.404206 2.010771 1.677777 17 H 1.106057 3.571216 5.462294 1.804255 3.133739 18 H 3.856604 5.549002 5.908945 4.947998 2.475135 19 O 3.764773 5.193642 5.664636 4.491216 1.454004 16 17 18 19 16 O 0.000000 17 H 2.067463 0.000000 18 H 3.631314 3.842550 0.000000 19 O 2.738952 4.379761 2.914246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922119 0.8589549 0.7095865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2459811175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690998035730E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001877800 0.000348253 0.001989735 2 6 -0.000290525 -0.000839937 -0.000633948 3 6 0.001232950 -0.001902962 -0.003558948 4 6 0.001592924 -0.001727099 -0.003421619 5 6 0.000128788 -0.000455916 -0.000254579 6 6 -0.001538831 0.000376547 0.002083636 7 1 -0.000257539 -0.000491562 0.000126493 8 1 -0.000291056 0.000114119 0.000364787 9 1 -0.000082522 -0.000055677 -0.000003143 10 6 0.000388075 -0.002607063 -0.001272430 11 6 0.000275489 -0.000082377 -0.003263469 12 1 -0.000014768 -0.000015969 0.000058037 13 1 -0.000230710 0.000104297 0.000364075 14 1 -0.000057246 -0.000092721 -0.000386035 15 16 0.003413761 0.000421404 0.009253885 16 8 0.002161485 0.001320680 -0.001069870 17 1 -0.000172578 0.000156418 -0.000272141 18 1 -0.000030815 -0.000309503 -0.000341996 19 8 -0.004349083 0.005739069 0.000237530 ------------------------------------------------------------------- Cartesian Forces: Max 0.009253885 RMS 0.002002087 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856442 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04192 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597032 -1.132859 -0.188238 2 6 0 -1.460999 -1.386698 0.581249 3 6 0 -0.519377 -0.367130 0.783975 4 6 0 -0.767217 0.922738 0.269583 5 6 0 -1.940167 1.185745 -0.447211 6 6 0 -2.839038 0.148539 -0.700915 7 1 0 1.113518 0.006040 2.167101 8 1 0 -3.296115 -1.940878 -0.401979 9 1 0 -1.280599 -2.383615 0.978413 10 6 0 0.834774 -0.643264 1.321415 11 6 0 0.367462 1.894837 0.323498 12 1 0 -2.128693 2.182839 -0.841763 13 1 0 -3.723392 0.331094 -1.308579 14 1 0 0.193929 2.824200 -0.251565 15 16 0 1.978163 -0.288861 -0.107196 16 8 0 1.513974 1.310476 -0.334688 17 1 0 0.673046 2.155411 1.354155 18 1 0 0.968658 -1.680841 1.664541 19 8 0 1.696505 -1.293806 -1.120750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.418303 1.402594 0.000000 4 C 2.789857 2.431453 1.410597 0.000000 5 C 2.423729 2.811546 2.438419 1.399564 0.000000 6 C 1.401208 2.428968 2.802078 2.415304 1.395755 7 H 4.540142 3.329082 2.172242 2.824548 4.189430 8 H 1.089632 2.154414 3.404915 3.878998 3.408286 9 H 2.158347 1.088176 2.164134 3.420230 3.899713 10 C 3.781012 2.524107 1.482841 2.474892 3.764786 11 C 4.268142 3.765392 2.472855 1.495118 2.534158 12 H 3.411787 3.900304 3.425677 2.162536 1.088765 13 H 2.160326 3.411843 3.889989 3.402883 2.156913 14 H 4.842704 4.600437 3.430121 2.193388 2.697624 15 S 4.653097 3.675192 2.652926 3.024408 4.200403 16 O 4.784527 4.118756 2.863613 2.391509 3.458223 17 H 4.887239 4.206907 2.847839 2.184064 3.318743 18 H 4.055517 2.676430 2.171516 3.426047 4.597616 19 O 4.396583 3.588212 3.065426 3.593886 4.452776 6 7 8 9 10 6 C 0.000000 7 H 4.885542 0.000000 8 H 2.159617 5.462190 0.000000 9 H 3.414773 3.585418 2.482701 0.000000 10 C 4.267748 1.102034 4.660272 2.760665 0.000000 11 C 3.792179 2.742813 5.353581 4.631432 2.766980 12 H 2.159354 4.929873 4.308287 4.988467 4.631235 13 H 1.088423 5.965041 2.483213 4.308969 5.351927 14 H 4.069394 3.825913 5.908384 5.550532 3.861121 15 S 4.873320 2.450919 5.534805 4.023191 1.863832 16 O 4.520280 2.849714 5.806271 4.814579 2.649734 17 H 4.537134 2.339806 5.968067 4.955871 2.803536 18 H 4.841546 1.766102 4.746200 2.454347 1.101011 19 O 4.777842 3.583216 5.085429 3.802278 2.670198 11 12 13 14 15 11 C 0.000000 12 H 2.769760 0.000000 13 H 4.673763 2.487960 0.000000 14 H 1.106583 2.480776 4.762170 0.000000 15 S 2.747433 4.849243 5.859641 3.591028 0.000000 16 O 1.445398 3.779836 5.416425 2.010171 1.680804 17 H 1.106134 3.559852 5.454077 1.804208 3.132625 18 H 3.865916 5.550060 5.907847 4.956517 2.468959 19 O 3.744282 5.176585 5.661348 4.468913 1.454832 16 17 18 19 16 O 0.000000 17 H 2.067188 0.000000 18 H 3.638992 3.860124 0.000000 19 O 2.726444 4.366889 2.904721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998639 0.8584667 0.7087694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3108182736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700195148347E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001911720 0.000250896 0.001835535 2 6 -0.000391724 -0.000750860 -0.000733706 3 6 0.000759369 -0.001561029 -0.002741436 4 6 0.001236376 -0.001504376 -0.002952735 5 6 0.000046665 -0.000575499 -0.000440960 6 6 -0.001662321 0.000317972 0.001993019 7 1 -0.000245925 -0.000384089 0.000116489 8 1 -0.000272991 0.000100103 0.000337464 9 1 -0.000058888 -0.000061925 -0.000051824 10 6 -0.000062515 -0.002049473 -0.000591276 11 6 0.000342968 -0.000331360 -0.002970783 12 1 0.000000259 -0.000037846 -0.000005155 13 1 -0.000233250 0.000097542 0.000358962 14 1 -0.000016634 -0.000117795 -0.000369910 15 16 0.003635498 0.000556240 0.007322959 16 8 0.002496132 0.000792610 -0.000480984 17 1 -0.000151482 0.000126632 -0.000255052 18 1 -0.000050459 -0.000232658 -0.000239724 19 8 -0.003459357 0.005364914 -0.000130883 ------------------------------------------------------------------- Cartesian Forces: Max 0.007322959 RMS 0.001718604 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225541 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30722 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604414 -1.131956 -0.181446 2 6 0 -1.462599 -1.389467 0.578504 3 6 0 -0.517080 -0.372590 0.774551 4 6 0 -0.762908 0.917246 0.258934 5 6 0 -1.940090 1.183493 -0.449178 6 6 0 -2.845584 0.149617 -0.693400 7 1 0 1.103458 -0.007977 2.173560 8 1 0 -3.308945 -1.937233 -0.387420 9 1 0 -1.282991 -2.386574 0.975512 10 6 0 0.834081 -0.650224 1.319561 11 6 0 0.368771 1.893246 0.312537 12 1 0 -2.128456 2.180867 -0.843133 13 1 0 -3.734859 0.335429 -1.292870 14 1 0 0.193528 2.818926 -0.268377 15 16 0 1.983355 -0.288046 -0.097532 16 8 0 1.521476 1.312284 -0.335285 17 1 0 0.666512 2.161087 1.343750 18 1 0 0.966276 -1.690814 1.655549 19 8 0 1.687685 -1.279037 -1.121759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.418166 1.402312 0.000000 4 C 2.790038 2.431588 1.410663 0.000000 5 C 2.423698 2.811450 2.438004 1.399310 0.000000 6 C 1.400960 2.428820 2.801698 2.415313 1.395874 7 H 4.534059 3.322253 2.171707 2.829337 4.190648 8 H 1.089615 2.154542 3.404819 3.879192 3.408300 9 H 2.158420 1.088162 2.164056 3.420410 3.899603 10 C 3.782635 2.523962 1.483156 2.476341 3.766560 11 C 4.270327 3.768403 2.476328 1.495375 2.532745 12 H 3.411622 3.900219 3.425431 2.162409 1.088778 13 H 2.160183 3.411814 3.889681 3.402808 2.156902 14 H 4.842056 4.601145 3.431972 2.192991 2.694375 15 S 4.665495 3.680319 2.649500 3.020224 4.205056 16 O 4.798015 4.127854 2.868144 2.393232 3.465833 17 H 4.885623 4.210125 2.853839 2.183393 3.311292 18 H 4.054220 2.673999 2.171225 3.426746 4.597660 19 O 4.396355 3.581533 3.046084 3.568666 4.435895 6 7 8 9 10 6 C 0.000000 7 H 4.882543 0.000000 8 H 2.159461 5.454351 0.000000 9 H 3.414562 3.576057 2.482736 0.000000 10 C 4.269858 1.101980 4.662064 2.759579 0.000000 11 C 3.792654 2.760040 5.356128 4.635161 2.774861 12 H 2.159322 4.933228 4.308129 4.988367 4.633460 13 H 1.088439 5.961826 2.483191 4.308888 5.354579 14 H 4.067193 3.844789 5.907837 5.551991 3.868702 15 S 4.885208 2.451635 5.550882 4.027935 1.860149 16 O 4.533350 2.865681 5.821945 4.823358 2.657530 17 H 4.531094 2.363121 5.966359 4.961591 2.816405 18 H 4.840974 1.766096 4.744677 2.450661 1.101450 19 O 4.772323 3.579950 5.093013 3.801330 2.661595 11 12 13 14 15 11 C 0.000000 12 H 2.766666 0.000000 13 H 4.673746 2.487656 0.000000 14 H 1.106821 2.475697 4.759156 0.000000 15 S 2.744644 4.853704 5.874991 3.589699 0.000000 16 O 1.444271 3.786074 5.431416 2.009450 1.682532 17 H 1.106250 3.548901 5.445811 1.804278 3.132031 18 H 3.873782 5.550738 5.907581 4.963505 2.464853 19 O 3.722918 5.158634 5.660367 4.444554 1.455515 16 17 18 19 16 O 0.000000 17 H 2.066540 0.000000 18 H 3.645582 3.876109 0.000000 19 O 2.713137 4.353847 2.898868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079162 0.8572861 0.7076898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3492581920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708240076302E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001865845 0.000199238 0.001704693 2 6 -0.000466595 -0.000654454 -0.000702295 3 6 0.000448704 -0.001303056 -0.002178086 4 6 0.000965779 -0.001328309 -0.002596489 5 6 -0.000015018 -0.000631617 -0.000556896 6 6 -0.001686674 0.000280975 0.001888687 7 1 -0.000218641 -0.000284928 0.000088762 8 1 -0.000249690 0.000087676 0.000308761 9 1 -0.000047997 -0.000060805 -0.000071487 10 6 -0.000239969 -0.001556982 -0.000346159 11 6 0.000343510 -0.000454418 -0.002690893 12 1 0.000009708 -0.000051450 -0.000047873 13 1 -0.000224276 0.000090785 0.000345969 14 1 0.000007153 -0.000131642 -0.000349329 15 16 0.003425675 0.000428523 0.005963681 16 8 0.002621500 0.000505908 0.000064295 17 1 -0.000145657 0.000109108 -0.000238502 18 1 -0.000049665 -0.000170832 -0.000167133 19 8 -0.002612003 0.004926281 -0.000419706 ------------------------------------------------------------------- Cartesian Forces: Max 0.005963681 RMS 0.001496693 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004555040 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57268 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612449 -1.131104 -0.174261 2 6 0 -1.464661 -1.392175 0.575717 3 6 0 -0.515567 -0.377775 0.765899 4 6 0 -0.759065 0.911748 0.248236 5 6 0 -1.940226 1.180836 -0.451780 6 6 0 -2.852932 0.150682 -0.685394 7 1 0 1.093396 -0.019530 2.178944 8 1 0 -3.322280 -1.933676 -0.372329 9 1 0 -1.285321 -2.389690 0.971810 10 6 0 0.832807 -0.656199 1.318133 11 6 0 0.370119 1.891135 0.301315 12 1 0 -2.127833 2.178125 -0.846385 13 1 0 -3.747373 0.339944 -1.276052 14 1 0 0.193915 2.812623 -0.286361 15 16 0 1.988739 -0.287420 -0.088540 16 8 0 1.530145 1.313639 -0.334287 17 1 0 0.659198 2.166922 1.333062 18 1 0 0.963754 -1.699074 1.648500 19 8 0 1.680337 -1.263836 -1.123739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418330 1.402126 0.000000 4 C 2.790480 2.431701 1.410721 0.000000 5 C 2.423627 2.811103 2.437553 1.399133 0.000000 6 C 1.400737 2.428601 2.801570 2.415609 1.396003 7 H 4.528406 3.316345 2.171128 2.833111 4.190996 8 H 1.089593 2.154707 3.405001 3.879641 3.408310 9 H 2.158423 1.088159 2.163960 3.420526 3.899252 10 C 3.784517 2.524124 1.483441 2.477336 3.767891 11 C 4.272682 3.771185 2.479562 1.495685 2.531673 12 H 3.411392 3.899899 3.425126 2.162275 1.088804 13 H 2.160087 3.411752 3.889634 3.402998 2.156920 14 H 4.841614 4.601563 3.433548 2.192554 2.691589 15 S 4.678684 3.686149 2.647598 3.016926 4.210045 16 O 4.812844 4.137439 2.873365 2.396108 3.474898 17 H 4.883919 4.213255 2.859585 2.182608 3.303790 18 H 4.053922 2.672499 2.170993 3.427132 4.597626 19 O 4.398539 3.577099 3.029493 3.544878 4.420003 6 7 8 9 10 6 C 0.000000 7 H 4.879232 0.000000 8 H 2.159363 5.447123 0.000000 9 H 3.414267 3.568351 2.482712 0.000000 10 C 4.271984 1.101930 4.664157 2.758877 0.000000 11 C 3.793525 2.774754 5.358805 4.638482 2.781530 12 H 2.159215 4.935445 4.307939 4.988045 4.635075 13 H 1.088449 5.958125 2.483298 4.308768 5.357252 14 H 4.065518 3.861073 5.907485 5.552945 3.874960 15 S 4.897953 2.452526 5.567550 4.032785 1.857661 16 O 4.548308 2.878267 5.838881 4.831913 2.664026 17 H 4.524869 2.384244 5.964514 4.967330 2.828493 18 H 4.841049 1.766082 4.744352 2.448101 1.101761 19 O 4.769018 3.577780 5.102889 3.801842 2.655234 11 12 13 14 15 11 C 0.000000 12 H 2.763936 0.000000 13 H 4.674186 2.487254 0.000000 14 H 1.107046 2.471180 4.756824 0.000000 15 S 2.741901 4.857922 5.891243 3.587589 0.000000 16 O 1.443314 3.793466 5.448596 2.008672 1.683475 17 H 1.106402 3.538030 5.437203 1.804425 3.132479 18 H 3.880324 5.551129 5.908072 4.969080 2.461842 19 O 3.701526 5.140640 5.661744 4.419069 1.456069 16 17 18 19 16 O 0.000000 17 H 2.065598 0.000000 18 H 3.650847 3.890782 0.000000 19 O 2.699846 4.341508 2.896244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162501 0.8555809 0.7063866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3670653206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715348057134E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001769241 0.000174341 0.001602281 2 6 -0.000513645 -0.000555689 -0.000599648 3 6 0.000252192 -0.001098856 -0.001802093 4 6 0.000759384 -0.001173893 -0.002322992 5 6 -0.000069254 -0.000638799 -0.000620762 6 6 -0.001633136 0.000251931 0.001764134 7 1 -0.000189553 -0.000205558 0.000059968 8 1 -0.000225811 0.000078343 0.000284809 9 1 -0.000044472 -0.000054084 -0.000070258 10 6 -0.000308252 -0.001180729 -0.000273794 11 6 0.000298064 -0.000482466 -0.002427107 12 1 0.000012273 -0.000058543 -0.000072537 13 1 -0.000207685 0.000082588 0.000326542 14 1 0.000020681 -0.000137665 -0.000326889 15 16 0.003064473 0.000214996 0.004908810 16 8 0.002600577 0.000363641 0.000544305 17 1 -0.000147691 0.000099916 -0.000224189 18 1 -0.000045319 -0.000125484 -0.000115188 19 8 -0.001853584 0.004446012 -0.000635393 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908810 RMS 0.001310642 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005021494 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 5.83820 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620951 -1.130235 -0.166621 2 6 0 -1.467156 -1.394737 0.573178 3 6 0 -0.514629 -0.382693 0.757700 4 6 0 -0.755640 0.906286 0.237396 5 6 0 -1.940604 1.177914 -0.454919 6 6 0 -2.860820 0.151725 -0.677047 7 1 0 1.083554 -0.028860 2.183033 8 1 0 -3.335957 -1.930134 -0.356601 9 1 0 -1.287839 -2.392712 0.968117 10 6 0 0.831176 -0.661355 1.316724 11 6 0 0.371322 1.888773 0.289933 12 1 0 -2.127094 2.174828 -0.851085 13 1 0 -3.760527 0.344499 -1.258506 14 1 0 0.194837 2.805545 -0.305388 15 16 0 1.994094 -0.287108 -0.080183 16 8 0 1.539670 1.314776 -0.331546 17 1 0 0.650769 2.173215 1.322177 18 1 0 0.961148 -1.705876 1.643007 19 8 0 1.674667 -1.248534 -1.126633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418632 1.401994 0.000000 4 C 2.791063 2.431813 1.410770 0.000000 5 C 2.423539 2.810635 2.437077 1.399007 0.000000 6 C 1.400533 2.428354 2.801555 2.416061 1.396138 7 H 4.522970 3.311099 2.170475 2.835955 4.190540 8 H 1.089571 2.154891 3.405309 3.880226 3.408319 9 H 2.158395 1.088158 2.163863 3.420611 3.898783 10 C 3.786469 2.524489 1.483696 2.477990 3.768872 11 C 4.275109 3.773814 2.482595 1.496023 2.530836 12 H 3.411133 3.899466 3.424785 2.162146 1.088836 13 H 2.160020 3.411679 3.889698 3.403333 2.156955 14 H 4.841310 4.601790 3.434875 2.192078 2.689173 15 S 4.692225 3.692421 2.646673 3.014313 4.215278 16 O 4.828669 4.147407 2.878889 2.399793 3.485148 17 H 4.881952 4.216265 2.865215 2.181707 3.296045 18 H 4.054324 2.671704 2.170828 3.427316 4.597575 19 O 4.403176 3.575162 3.015528 3.522814 4.405569 6 7 8 9 10 6 C 0.000000 7 H 4.875526 0.000000 8 H 2.159301 5.440282 0.000000 9 H 3.413941 3.561927 2.482669 0.000000 10 C 4.273998 1.101924 4.666350 2.758505 0.000000 11 C 3.794618 2.787188 5.361528 4.641537 2.787278 12 H 2.159071 4.936636 4.307735 4.987612 4.636237 13 H 1.088453 5.953882 2.483475 4.308638 5.359785 14 H 4.064225 3.875037 5.907266 5.553560 3.880151 15 S 4.911111 2.453146 5.584388 4.037770 1.855744 16 O 4.564687 2.887301 5.856775 4.840392 2.669054 17 H 4.518249 2.403646 5.962362 4.973053 2.840311 18 H 4.841566 1.766067 4.744874 2.446459 1.101987 19 O 4.767966 3.576438 5.115065 3.804414 2.650707 11 12 13 14 15 11 C 0.000000 12 H 2.761491 0.000000 13 H 4.674893 2.486806 0.000000 14 H 1.107260 2.467175 4.755007 0.000000 15 S 2.739496 4.862059 5.907879 3.585045 0.000000 16 O 1.442479 3.801943 5.467429 2.007897 1.683959 17 H 1.106582 3.526981 5.428044 1.804628 3.134378 18 H 3.885898 5.551359 5.909063 4.973569 2.459525 19 O 3.680770 5.123351 5.665376 4.393165 1.456513 16 17 18 19 16 O 0.000000 17 H 2.064427 0.000000 18 H 3.654844 3.904691 0.000000 19 O 2.687182 4.330520 2.896407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246896 0.8534733 0.7048856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3664432361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721663732674E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001648482 0.000163927 0.001520401 2 6 -0.000540239 -0.000456723 -0.000466455 3 6 0.000128288 -0.000929168 -0.001541488 4 6 0.000599025 -0.001033063 -0.002101366 5 6 -0.000117395 -0.000616235 -0.000648366 6 6 -0.001530332 0.000224684 0.001621553 7 1 -0.000162757 -0.000148083 0.000035518 8 1 -0.000202985 0.000071907 0.000265821 9 1 -0.000044402 -0.000044553 -0.000057283 10 6 -0.000331293 -0.000915779 -0.000270567 11 6 0.000232457 -0.000455636 -0.002183895 12 1 0.000010118 -0.000061071 -0.000084573 13 1 -0.000186992 0.000073302 0.000301977 14 1 0.000028919 -0.000139413 -0.000303957 15 16 0.002677546 0.000015129 0.004037312 16 8 0.002486878 0.000297613 0.000948802 17 1 -0.000152287 0.000095000 -0.000213017 18 1 -0.000041974 -0.000094012 -0.000080481 19 8 -0.001204092 0.003952175 -0.000779938 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037312 RMS 0.001151693 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005774219 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10376 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629785 -1.129301 -0.158476 2 6 0 -1.470061 -1.397075 0.571094 3 6 0 -0.514118 -0.387337 0.749755 4 6 0 -0.752598 0.900911 0.226379 5 6 0 -1.941244 1.174829 -0.458509 6 6 0 -2.869026 0.152729 -0.668519 7 1 0 1.074057 -0.036460 2.185850 8 1 0 -3.349883 -1.926536 -0.340112 9 1 0 -1.290708 -2.395440 0.965029 10 6 0 0.829301 -0.665929 1.315100 11 6 0 0.372257 1.886354 0.278461 12 1 0 -2.126454 2.171145 -0.856867 13 1 0 -3.773967 0.348963 -1.240626 14 1 0 0.196148 2.797865 -0.325367 15 16 0 1.999314 -0.287123 -0.072481 16 8 0 1.549787 1.315842 -0.326992 17 1 0 0.641058 2.180168 1.311123 18 1 0 0.958408 -1.711598 1.638586 19 8 0 1.670766 -1.233411 -1.130332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418975 1.401898 0.000000 4 C 2.791721 2.431937 1.410807 0.000000 5 C 2.423453 2.810122 2.436586 1.398922 0.000000 6 C 1.400351 2.428094 2.801565 2.416586 1.396270 7 H 4.517590 3.306244 2.169743 2.838109 4.189499 8 H 1.089549 2.155077 3.405658 3.880884 3.408335 9 H 2.158355 1.088156 2.163773 3.420686 3.898266 10 C 3.788327 2.524913 1.483916 2.478448 3.769616 11 C 4.277539 3.776330 2.485447 1.496365 2.530154 12 H 3.410870 3.898989 3.424425 2.162035 1.088870 13 H 2.159969 3.411592 3.889777 3.403736 2.156996 14 H 4.841114 4.601892 3.435968 2.191570 2.687083 15 S 4.705871 3.699020 2.646405 3.012269 4.220701 16 O 4.845198 4.157639 2.884425 2.404031 3.496352 17 H 4.879623 4.219139 2.870827 2.180698 3.287946 18 H 4.055075 2.671316 2.170720 3.427401 4.597527 19 O 4.410225 3.575813 3.004046 3.502669 4.392902 6 7 8 9 10 6 C 0.000000 7 H 4.871461 0.000000 8 H 2.159264 5.433610 0.000000 9 H 3.413610 3.556305 2.482633 0.000000 10 C 4.275813 1.101972 4.668452 2.758296 0.000000 11 C 3.795806 2.797833 5.364242 4.644414 2.792428 12 H 2.158909 4.937096 4.307529 4.987130 4.637124 13 H 1.088453 5.949170 2.483681 4.308507 5.362072 14 H 4.063224 3.887201 5.907158 5.553942 3.884570 15 S 4.924375 2.453363 5.601180 4.042978 1.854132 16 O 4.582072 2.892994 5.875369 4.848849 2.672636 17 H 4.511118 2.421998 5.959800 4.978723 2.852318 18 H 4.842283 1.766058 4.745821 2.445372 1.102151 19 O 4.769106 3.575726 5.129502 3.809354 2.647686 11 12 13 14 15 11 C 0.000000 12 H 2.759280 0.000000 13 H 4.675721 2.486346 0.000000 14 H 1.107463 2.463686 4.753591 0.000000 15 S 2.737604 4.866241 5.924520 3.582249 0.000000 16 O 1.441747 3.811437 5.487434 2.007171 1.684146 17 H 1.106784 3.515591 5.418226 1.804880 3.137952 18 H 3.890858 5.551518 5.910258 4.977289 2.457715 19 O 3.661114 5.107315 5.671084 4.367340 1.456864 16 17 18 19 16 O 0.000000 17 H 2.063073 0.000000 18 H 3.657680 3.918391 0.000000 19 O 2.675571 4.321287 2.898797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330806 0.8510523 0.7032080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485363720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727300837745E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001520908 0.000161489 0.001449166 2 6 -0.000553969 -0.000361086 -0.000326785 3 6 0.000048076 -0.000785545 -0.001346215 4 6 0.000472353 -0.000905201 -0.001908323 5 6 -0.000156439 -0.000579231 -0.000652139 6 6 -0.001402391 0.000198419 0.001467723 7 1 -0.000138856 -0.000109779 0.000016450 8 1 -0.000181725 0.000067659 0.000250059 9 1 -0.000045695 -0.000034244 -0.000039362 10 6 -0.000332152 -0.000739522 -0.000297052 11 6 0.000164897 -0.000404041 -0.001963366 12 1 0.000005985 -0.000060769 -0.000088971 13 1 -0.000165031 0.000063842 0.000273922 14 1 0.000034516 -0.000139321 -0.000280981 15 16 0.002317848 -0.000130121 0.003300390 16 8 0.002317990 0.000269747 0.001270934 17 1 -0.000156126 0.000091563 -0.000205107 18 1 -0.000039784 -0.000073237 -0.000060047 19 8 -0.000668587 0.003469377 -0.000860297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469377 RMS 0.001016027 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006835310 at pt 72 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.36932 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638857 -1.128262 -0.149814 2 6 0 -1.473368 -1.399123 0.569612 3 6 0 -0.513940 -0.391696 0.741974 4 6 0 -0.749914 0.895659 0.215219 5 6 0 -1.942141 1.171648 -0.462482 6 6 0 -2.877374 0.153682 -0.659973 7 1 0 1.065004 -0.042909 2.187516 8 1 0 -3.363986 -1.922825 -0.322809 9 1 0 -1.294039 -2.397731 0.962935 10 6 0 0.827258 -0.670157 1.313109 11 6 0 0.372856 1.883995 0.266954 12 1 0 -2.126020 2.167190 -0.863472 13 1 0 -3.787393 0.353244 -1.222792 14 1 0 0.197762 2.789692 -0.346199 15 16 0 2.004354 -0.287411 -0.065461 16 8 0 1.560266 1.316923 -0.320651 17 1 0 0.630046 2.187878 1.299892 18 1 0 0.955497 -1.716642 1.634702 19 8 0 1.668633 -1.218693 -1.134691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419315 1.401828 0.000000 4 C 2.792421 2.432079 1.410828 0.000000 5 C 2.423378 2.809596 2.436086 1.398876 0.000000 6 C 1.400190 2.427822 2.801556 2.417143 1.396395 7 H 4.512171 3.301555 2.168942 2.839858 4.188145 8 H 1.089527 2.155253 3.406007 3.881585 3.408359 9 H 2.158309 1.088154 2.163691 3.420756 3.897732 10 C 3.789981 2.525284 1.484098 2.478833 3.770217 11 C 4.279930 3.778758 2.488136 1.496695 2.529570 12 H 3.410617 3.898496 3.424055 2.161952 1.088903 13 H 2.159926 3.411483 3.889825 3.404170 2.157038 14 H 4.841006 4.601908 3.436840 2.191036 2.685288 15 S 4.719487 3.705911 2.646627 3.010719 4.226263 16 O 4.862175 4.168022 2.889789 2.408640 3.508286 17 H 4.876901 4.221876 2.876487 2.179595 3.279456 18 H 4.055869 2.671071 2.170643 3.427459 4.597467 19 O 4.419573 3.579018 2.994900 3.484553 4.382155 6 7 8 9 10 6 C 0.000000 7 H 4.867154 0.000000 8 H 2.159248 5.426949 0.000000 9 H 3.413282 3.551038 2.482610 0.000000 10 C 4.277390 1.102066 4.670325 2.758086 0.000000 11 C 3.796995 2.807238 5.366907 4.647162 2.797251 12 H 2.158740 4.937176 4.307330 4.986628 4.637876 13 H 1.088451 5.944148 2.483895 4.308374 5.364061 14 H 4.062445 3.898135 5.907149 5.554158 3.888460 15 S 4.937538 2.453175 5.617819 4.048513 1.852703 16 O 4.600100 2.895744 5.894423 4.857294 2.674875 17 H 4.503445 2.439975 5.956789 4.984321 2.864861 18 H 4.842990 1.766062 4.746820 2.444498 1.102270 19 O 4.772311 3.575458 5.146087 3.816752 2.645851 11 12 13 14 15 11 C 0.000000 12 H 2.757254 0.000000 13 H 4.676560 2.485894 0.000000 14 H 1.107656 2.460700 4.752489 0.000000 15 S 2.736291 4.870511 5.940892 3.579267 0.000000 16 O 1.441108 3.821821 5.508175 2.006519 1.684109 17 H 1.107002 3.503780 5.407734 1.805178 3.143242 18 H 3.895483 5.551646 5.911405 4.980480 2.456290 19 O 3.642845 5.092854 5.678642 4.341928 1.457137 16 17 18 19 16 O 0.000000 17 H 2.061561 0.000000 18 H 3.659462 3.932339 0.000000 19 O 2.665287 4.313999 2.902767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413086 0.8483867 0.7013751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144147619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732354598594E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396058 0.000163679 0.001381085 2 6 -0.000559914 -0.000272846 -0.000194290 3 6 -0.000006065 -0.000665031 -0.001187496 4 6 0.000371909 -0.000791991 -0.001730634 5 6 -0.000183500 -0.000537262 -0.000640842 6 6 -0.001265546 0.000174496 0.001310549 7 1 -0.000117746 -0.000086216 0.000002474 8 1 -0.000162222 0.000064971 0.000235846 9 1 -0.000047386 -0.000024352 -0.000020681 10 6 -0.000320212 -0.000627785 -0.000334594 11 6 0.000105497 -0.000346181 -0.001765367 12 1 0.000001888 -0.000058938 -0.000089137 13 1 -0.000143712 0.000055044 0.000244183 14 1 0.000038631 -0.000138648 -0.000258026 15 16 0.002004891 -0.000213578 0.002678260 16 8 0.002117778 0.000259996 0.001507580 17 1 -0.000157463 0.000087997 -0.000199936 18 1 -0.000038008 -0.000060316 -0.000050344 19 8 -0.000242761 0.003016960 -0.000888631 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016960 RMS 0.000900758 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008185999 at pt 72 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63490 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648097 -1.127084 -0.140658 2 6 0 -1.477074 -1.400841 0.568819 3 6 0 -0.514034 -0.395779 0.734342 4 6 0 -0.747560 0.890549 0.203994 5 6 0 -1.943259 1.168411 -0.466778 6 6 0 -2.885723 0.154583 -0.651551 7 1 0 1.056468 -0.048762 2.188198 8 1 0 -3.378207 -1.918948 -0.304716 9 1 0 -1.297909 -2.399507 0.962063 10 6 0 0.825108 -0.674248 1.310655 11 6 0 0.373101 1.881755 0.255458 12 1 0 -2.125806 2.163037 -0.870728 13 1 0 -3.800568 0.357296 -1.205339 14 1 0 0.199622 2.781093 -0.367761 15 16 0 2.009209 -0.287884 -0.059133 16 8 0 1.570894 1.318065 -0.312644 17 1 0 0.617832 2.196357 1.288458 18 1 0 0.952414 -1.721366 1.630857 19 8 0 1.668191 -1.204538 -1.139554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419640 1.401782 0.000000 4 C 2.793147 2.432233 1.410831 0.000000 5 C 2.423314 2.809065 2.435583 1.398870 0.000000 6 C 1.400053 2.427537 2.801519 2.417715 1.396506 7 H 4.506679 3.296869 2.168086 2.841459 4.186737 8 H 1.089507 2.155412 3.406343 3.882314 3.408391 9 H 2.158255 1.088153 2.163618 3.420822 3.897192 10 C 3.791375 2.525531 1.484246 2.479229 3.770745 11 C 4.282249 3.781108 2.490683 1.497004 2.529033 12 H 3.410379 3.897995 3.423682 2.161900 1.088935 13 H 2.159889 3.411349 3.889832 3.404620 2.157077 14 H 4.840963 4.601854 3.437507 2.190482 2.683744 15 S 4.733012 3.713107 2.647263 3.009604 4.231899 16 O 4.879366 4.178461 2.894887 2.413486 3.520713 17 H 4.873800 4.224493 2.882245 2.178415 3.270583 18 H 4.056491 2.670782 2.170574 3.427529 4.597370 19 O 4.431042 3.584657 2.987923 3.468481 4.373338 6 7 8 9 10 6 C 0.000000 7 H 4.862756 0.000000 8 H 2.159251 5.420199 0.000000 9 H 3.412958 3.545772 2.482601 0.000000 10 C 4.278725 1.102199 4.671891 2.757760 0.000000 11 C 3.798122 2.815914 5.369493 4.649814 2.801946 12 H 2.158564 4.937201 4.307143 4.986115 4.638590 13 H 1.088446 5.939005 2.484109 4.308236 5.365743 14 H 4.061828 3.908349 5.907218 5.554246 3.892004 15 S 4.950464 2.452630 5.634264 4.054482 1.851402 16 O 4.618440 2.896043 5.913706 4.865722 2.675931 17 H 4.495261 2.458148 5.953341 4.989846 2.878164 18 H 4.843539 1.766087 4.747605 2.443586 1.102358 19 O 4.777394 3.575466 5.164636 3.826551 2.644905 11 12 13 14 15 11 C 0.000000 12 H 2.755350 0.000000 13 H 4.677331 2.485456 0.000000 14 H 1.107838 2.458167 4.751616 0.000000 15 S 2.735534 4.874838 5.956808 3.576098 0.000000 16 O 1.440553 3.832888 5.529249 2.005960 1.683883 17 H 1.107229 3.491525 5.396613 1.805513 3.150140 18 H 3.899976 5.551752 5.912333 4.983303 2.455149 19 O 3.626088 5.080082 5.687792 4.317130 1.457346 16 17 18 19 16 O 0.000000 17 H 2.059915 0.000000 18 H 3.660308 3.946864 0.000000 19 O 2.656458 4.308663 2.907684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492983 0.8455320 0.6994106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2654194421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736904966728E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278300 0.000168801 0.001311835 2 6 -0.000560256 -0.000195117 -0.000076367 3 6 -0.000044061 -0.000566305 -0.001050616 4 6 0.000292994 -0.000694464 -0.001562820 5 6 -0.000197463 -0.000495274 -0.000620068 6 6 -0.001129529 0.000154196 0.001156957 7 1 -0.000099318 -0.000072969 -0.000007130 8 1 -0.000144539 0.000063366 0.000222118 9 1 -0.000049014 -0.000015464 -0.000003546 10 6 -0.000300559 -0.000559947 -0.000372073 11 6 0.000058499 -0.000292038 -0.001588365 12 1 -0.000001119 -0.000056381 -0.000087048 13 1 -0.000124061 0.000047418 0.000214434 14 1 0.000041719 -0.000137814 -0.000235126 15 16 0.001741367 -0.000244324 0.002160455 16 8 0.001901553 0.000257106 0.001660576 17 1 -0.000155638 0.000083504 -0.000196596 18 1 -0.000036061 -0.000052851 -0.000047669 19 8 0.000083787 0.002608556 -0.000878951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608556 RMS 0.000802858 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009797505 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90051 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657454 -1.125737 -0.131057 2 6 0 -1.481179 -1.402209 0.568758 3 6 0 -0.514359 -0.399617 0.726879 4 6 0 -0.745505 0.885577 0.192796 5 6 0 -1.944541 1.165143 -0.471348 6 6 0 -2.893967 0.155443 -0.643367 7 1 0 1.048491 -0.054492 2.188079 8 1 0 -3.392497 -1.914858 -0.285912 9 1 0 -1.302366 -2.400738 0.962511 10 6 0 0.822905 -0.678373 1.307695 11 6 0 0.373006 1.879648 0.244009 12 1 0 -2.125754 2.158733 -0.878516 13 1 0 -3.813316 0.361114 -1.188527 14 1 0 0.201685 2.772107 -0.389908 15 16 0 2.013891 -0.288452 -0.053473 16 8 0 1.581478 1.319287 -0.303169 17 1 0 0.604596 2.205546 1.276785 18 1 0 0.949189 -1.726069 1.626647 19 8 0 1.669311 -1.191021 -1.144779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419950 1.401760 0.000000 4 C 2.793889 2.432391 1.410814 0.000000 5 C 2.423257 2.808526 2.435085 1.398904 0.000000 6 C 1.399937 2.427240 2.801463 2.418295 1.396601 7 H 4.501109 3.292077 2.167191 2.843115 4.185486 8 H 1.089486 2.155553 3.406666 3.883061 3.408426 9 H 2.158190 1.088153 2.163553 3.420880 3.896646 10 C 3.792498 2.525623 1.484362 2.479687 3.771247 11 C 4.284472 3.783391 2.493116 1.497287 2.528493 12 H 3.410153 3.897484 3.423308 2.161880 1.088965 13 H 2.159858 3.411191 3.889808 3.405082 2.157111 14 H 4.840958 4.601737 3.437989 2.189911 2.682397 15 S 4.746423 3.720637 2.648274 3.008863 4.237539 16 O 4.896561 4.188874 2.899684 2.418457 3.533391 17 H 4.870363 4.227015 2.888136 2.177182 3.261366 18 H 4.056822 2.670338 2.170492 3.427625 4.597213 19 O 4.444412 3.592548 2.982925 3.454375 4.366342 6 7 8 9 10 6 C 0.000000 7 H 4.858408 0.000000 8 H 2.159271 5.413314 0.000000 9 H 3.412638 3.540256 2.482597 0.000000 10 C 4.279840 1.102358 4.673125 2.757258 0.000000 11 C 3.799135 2.824285 5.371974 4.652399 2.806654 12 H 2.158382 4.937428 4.306966 4.985592 4.639319 13 H 1.088441 5.933916 2.484321 4.308093 5.367141 14 H 4.061310 3.918259 5.907335 5.554236 3.895328 15 S 4.963072 2.451793 5.650509 4.060977 1.850206 16 O 4.636795 2.894419 5.932994 4.874124 2.675997 17 H 4.486630 2.476947 5.949496 4.995310 2.892335 18 H 4.843852 1.766136 4.748028 2.442490 1.102427 19 O 4.784129 3.575620 5.184930 3.838613 2.644587 11 12 13 14 15 11 C 0.000000 12 H 2.753499 0.000000 13 H 4.677969 2.485036 0.000000 14 H 1.108009 2.456001 4.750886 0.000000 15 S 2.735261 4.879147 5.972154 3.572716 0.000000 16 O 1.440073 3.844381 5.550293 2.005502 1.683494 17 H 1.107462 3.478840 5.384946 1.805878 3.158436 18 H 3.904468 5.551830 5.912952 4.985865 2.454208 19 O 3.610837 5.068952 5.698267 4.293035 1.457503 16 17 18 19 16 O 0.000000 17 H 2.058157 0.000000 18 H 3.660352 3.962164 0.000000 19 O 2.649088 4.305143 2.913015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570093 0.8425353 0.6973408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2032547519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741017405007E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168776 0.000175534 0.001239720 2 6 -0.000555580 -0.000129457 0.000023279 3 6 -0.000071157 -0.000487264 -0.000928623 4 6 0.000231952 -0.000612355 -0.001403606 5 6 -0.000199459 -0.000455406 -0.000593227 6 6 -0.000999617 0.000138142 0.001012020 7 1 -0.000083480 -0.000066356 -0.000013235 8 1 -0.000128586 0.000062491 0.000208380 9 1 -0.000050294 -0.000007828 0.000010945 10 6 -0.000276628 -0.000519911 -0.000402612 11 6 0.000024639 -0.000246062 -0.001430182 12 1 -0.000002732 -0.000053557 -0.000083737 13 1 -0.000106481 0.000041128 0.000185977 14 1 0.000043955 -0.000136766 -0.000212432 15 16 0.001521834 -0.000237421 0.001737798 16 8 0.001680022 0.000254533 0.001736799 17 1 -0.000150687 0.000077840 -0.000194090 18 1 -0.000033718 -0.000048867 -0.000048906 19 8 0.000324792 0.002251582 -0.000844269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251582 RMS 0.000719139 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011630955 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.16613 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666891 -1.124195 -0.121069 2 6 0 -1.485673 -1.403232 0.569431 3 6 0 -0.514885 -0.403254 0.719616 4 6 0 -0.743709 0.880720 0.181716 5 6 0 -1.945920 1.161853 -0.476148 6 6 0 -2.902027 0.156283 -0.635503 7 1 0 1.041078 -0.060465 2.187338 8 1 0 -3.406822 -1.910507 -0.266503 9 1 0 -1.307436 -2.401433 0.964283 10 6 0 0.820690 -0.682662 1.304227 11 6 0 0.372608 1.877656 0.232629 12 1 0 -2.125774 2.154309 -0.886752 13 1 0 -3.825519 0.364728 -1.172536 14 1 0 0.203920 2.762758 -0.412490 15 16 0 2.018422 -0.289033 -0.048426 16 8 0 1.591849 1.320584 -0.292477 17 1 0 0.590557 2.215342 1.264837 18 1 0 0.945872 -1.730975 1.621790 19 8 0 1.671836 -1.178146 -1.150250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420256 1.401764 0.000000 4 C 2.794636 2.432544 1.410775 0.000000 5 C 2.423200 2.807976 2.434599 1.398975 0.000000 6 C 1.399841 2.426935 2.801406 2.418882 1.396677 7 H 4.495475 3.287114 2.166272 2.844962 4.184540 8 H 1.089466 2.155673 3.406985 3.883815 3.408458 9 H 2.158111 1.088155 2.163496 3.420924 3.896089 10 C 3.793368 2.525561 1.484452 2.480229 3.771750 11 C 4.286580 3.785613 2.495466 1.497544 2.527906 12 H 3.409936 3.896960 3.422939 2.161888 1.088996 13 H 2.159836 3.411013 3.889773 3.405554 2.157141 14 H 4.840959 4.601562 3.438311 2.189327 2.681186 15 S 4.759720 3.728521 2.649638 3.008431 4.243115 16 O 4.913572 4.199190 2.904182 2.423462 3.546088 17 H 4.866642 4.229468 2.894186 2.175921 3.251858 18 H 4.056821 2.669698 2.170385 3.427746 4.596984 19 O 4.459448 3.602475 2.979698 3.442080 4.360982 6 7 8 9 10 6 C 0.000000 7 H 4.854224 0.000000 8 H 2.159306 5.406275 0.000000 9 H 3.412323 3.534334 2.482592 0.000000 10 C 4.280771 1.102536 4.674040 2.756566 0.000000 11 C 3.800001 2.832675 5.374328 4.654940 2.811463 12 H 2.158194 4.938036 4.306800 4.985057 4.640091 13 H 1.088435 5.929022 2.484532 4.307944 5.368299 14 H 4.060831 3.928171 5.907468 5.554149 3.898518 15 S 4.975318 2.450732 5.666570 4.068065 1.849102 16 O 4.654909 2.891388 5.952087 4.882490 2.675283 17 H 4.477628 2.496652 5.945307 5.000731 2.907394 18 H 4.843908 1.766215 4.748034 2.441153 1.102487 19 O 4.792274 3.575830 5.206739 3.852758 2.644695 11 12 13 14 15 11 C 0.000000 12 H 2.751629 0.000000 13 H 4.678430 2.484634 0.000000 14 H 1.108170 2.454100 4.750220 0.000000 15 S 2.735368 4.883346 5.986875 3.569088 0.000000 16 O 1.439658 3.856032 5.571000 2.005148 1.682971 17 H 1.107694 3.465763 5.372828 1.806262 3.167862 18 H 3.909043 5.551867 5.913239 4.988229 2.453402 19 O 3.596981 5.059301 5.709804 4.269636 1.457622 16 17 18 19 16 O 0.000000 17 H 2.056308 0.000000 18 H 3.659742 3.978326 0.000000 19 O 2.643071 4.303205 2.918364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644308 0.8394362 0.6951934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1299017730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744743903543E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067058 0.000182749 0.001164465 2 6 -0.000545580 -0.000075912 0.000103500 3 6 -0.000090337 -0.000424978 -0.000818332 4 6 0.000185346 -0.000543853 -0.001253461 5 6 -0.000191961 -0.000418296 -0.000562260 6 6 -0.000878560 0.000125983 0.000878944 7 1 -0.000070077 -0.000063650 -0.000016730 8 1 -0.000114161 0.000062040 0.000194479 9 1 -0.000051010 -0.000001470 0.000022402 10 6 -0.000250959 -0.000495870 -0.000422715 11 6 0.000002661 -0.000209319 -0.001288478 12 1 -0.000003110 -0.000050686 -0.000079709 13 1 -0.000090998 0.000036084 0.000159695 14 1 0.000045439 -0.000135302 -0.000190193 15 16 0.001338049 -0.000208113 0.001399462 16 8 0.001461434 0.000248795 0.001747109 17 1 -0.000143054 0.000071090 -0.000191589 18 1 -0.000031023 -0.000046814 -0.000051785 19 8 0.000494959 0.001947522 -0.000794804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947522 RMS 0.000646571 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013639175 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43179 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676378 -1.122436 -0.110757 2 6 0 -1.490538 -1.403930 0.570810 3 6 0 -0.515585 -0.406742 0.712582 4 6 0 -0.742131 0.875948 0.170824 5 6 0 -1.947331 1.158549 -0.481138 6 6 0 -2.909853 0.157128 -0.628003 7 1 0 1.034205 -0.066941 2.186140 8 1 0 -3.421157 -1.905855 -0.246599 9 1 0 -1.313120 -2.401623 0.967319 10 6 0 0.818491 -0.687206 1.300282 11 6 0 0.371956 1.875746 0.221329 12 1 0 -2.125769 2.149784 -0.895373 13 1 0 -3.837111 0.368182 -1.157462 14 1 0 0.206302 2.753058 -0.435374 15 16 0 2.022826 -0.289567 -0.043915 16 8 0 1.601870 1.321935 -0.280832 17 1 0 0.575939 2.225623 1.252578 18 1 0 0.942510 -1.736238 1.616115 19 8 0 1.675597 -1.165852 -1.155884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420565 1.401791 0.000000 4 C 2.795379 2.432683 1.410716 0.000000 5 C 2.423136 2.807411 2.434133 1.399081 0.000000 6 C 1.399764 2.426625 2.801364 2.419473 1.396733 7 H 4.489793 3.281945 2.165338 2.847088 4.183989 8 H 1.089446 2.155777 3.407304 3.884566 3.408481 9 H 2.158017 1.088158 2.163448 3.420951 3.895521 10 C 3.794017 2.525360 1.484524 2.480860 3.772273 11 C 4.288557 3.787783 2.497761 1.497777 2.527237 12 H 3.409724 3.896421 3.422578 2.161918 1.089026 13 H 2.159823 3.410822 3.889744 3.406035 2.157165 14 H 4.840938 4.601329 3.438497 2.188731 2.680054 15 S 4.772909 3.736767 2.651330 3.008243 4.248571 16 O 4.930242 4.209350 2.908404 2.428423 3.558602 17 H 4.862690 4.231878 2.900408 2.174654 3.242115 18 H 4.056500 2.668860 2.170247 3.427885 4.596678 19 O 4.475920 3.614217 2.978035 3.431400 4.357032 6 7 8 9 10 6 C 0.000000 7 H 4.850279 0.000000 8 H 2.159352 5.399081 0.000000 9 H 3.412010 3.527918 2.482580 0.000000 10 C 4.281558 1.102726 4.674673 2.755696 0.000000 11 C 3.800695 2.841318 5.376539 4.657453 2.816426 12 H 2.157998 4.939133 4.306640 4.984509 4.640914 13 H 1.088429 5.924418 2.484740 4.307789 5.369263 14 H 4.060343 3.938294 5.907586 5.554002 3.901628 15 S 4.987186 2.449506 5.682466 4.075772 1.848082 16 O 4.672575 2.887416 5.970813 4.890801 2.673996 17 H 4.468334 2.517418 5.940827 5.006129 2.923300 18 H 4.843718 1.766321 4.747638 2.439578 1.102542 19 O 4.801592 3.576047 5.229847 3.868792 2.645087 11 12 13 14 15 11 C 0.000000 12 H 2.749682 0.000000 13 H 4.678682 2.484248 0.000000 14 H 1.108322 2.452365 4.749551 0.000000 15 S 2.735746 4.887357 6.000957 3.565188 0.000000 16 O 1.439292 3.867595 5.591122 2.004896 1.682341 17 H 1.107925 3.452343 5.360354 1.806655 3.178138 18 H 3.913743 5.551853 5.913213 4.990430 2.452680 19 O 3.584343 5.050910 5.722169 4.246860 1.457710 16 17 18 19 16 O 0.000000 17 H 2.054394 0.000000 18 H 3.658631 3.995357 0.000000 19 O 2.638226 4.302562 2.923479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715737 0.8362676 0.6929949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0474382403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748124914759E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972003 0.000189241 0.001086584 2 6 -0.000530044 -0.000033531 0.000164717 3 6 -0.000103403 -0.000375828 -0.000718264 4 6 0.000149993 -0.000486449 -0.001113127 5 6 -0.000178192 -0.000383903 -0.000528313 6 6 -0.000767582 0.000116965 0.000759311 7 1 -0.000058874 -0.000062970 -0.000018420 8 1 -0.000101008 0.000061738 0.000180423 9 1 -0.000051006 0.000003694 0.000030851 10 6 -0.000225332 -0.000479608 -0.000431450 11 6 -0.000009565 -0.000181002 -0.001161057 12 1 -0.000002622 -0.000047864 -0.000075194 13 1 -0.000077467 0.000032066 0.000136076 14 1 0.000046271 -0.000133257 -0.000168688 15 16 0.001181925 -0.000168909 0.001132965 16 8 0.001252249 0.000238690 0.001704692 17 1 -0.000133386 0.000063524 -0.000188567 18 1 -0.000028138 -0.000045560 -0.000054866 19 8 0.000608185 0.001692963 -0.000737674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704692 RMS 0.000582574 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015785957 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.69746 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685890 -1.120449 -0.100180 2 6 0 -1.495749 -1.404329 0.572847 3 6 0 -0.516439 -0.410128 0.705799 4 6 0 -0.740731 0.871231 0.160171 5 6 0 -1.948722 1.155232 -0.486283 6 6 0 -2.917417 0.157998 -0.620884 7 1 0 1.027830 -0.074090 2.184626 8 1 0 -3.435479 -1.900873 -0.226304 9 1 0 -1.319394 -2.401355 0.971519 10 6 0 0.816327 -0.692062 1.295908 11 6 0 0.371102 1.873880 0.210103 12 1 0 -2.125660 2.145172 -0.904322 13 1 0 -3.848071 0.371524 -1.143337 14 1 0 0.208817 2.743013 -0.458452 15 16 0 2.027124 -0.290016 -0.039851 16 8 0 1.611442 1.323314 -0.268487 17 1 0 0.560947 2.236271 1.239972 18 1 0 0.939143 -1.741954 1.609541 19 8 0 1.680435 -1.154045 -1.161624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420884 1.401842 0.000000 4 C 2.796108 2.432803 1.410638 0.000000 5 C 2.423060 2.806830 2.433690 1.399215 0.000000 6 C 1.399702 2.426314 2.801349 2.420065 1.396769 7 H 4.484074 3.276555 2.164397 2.849536 4.183880 8 H 1.089427 2.155865 3.407629 3.885305 3.408491 9 H 2.157909 1.088164 2.163407 3.420959 3.894939 10 C 3.794483 2.525041 1.484581 2.481575 3.772824 11 C 4.290395 3.789903 2.500027 1.497989 2.526459 12 H 3.409513 3.895866 3.422227 2.161966 1.089056 13 H 2.159821 3.410625 3.889738 3.406524 2.157184 14 H 4.840870 4.601039 3.438571 2.188127 2.678954 15 S 4.785996 3.745360 2.653325 3.008242 4.253868 16 O 4.946450 4.219302 2.912375 2.433278 3.570778 17 H 4.858553 4.234268 2.906808 2.173401 3.232189 18 H 4.055895 2.667850 2.170076 3.428030 4.596296 19 O 4.493616 3.627557 2.977739 3.422123 4.354265 6 7 8 9 10 6 C 0.000000 7 H 4.846620 0.000000 8 H 2.159405 5.391739 0.000000 9 H 3.411702 3.520973 2.482555 0.000000 10 C 4.282236 1.102924 4.675063 2.754671 0.000000 11 C 3.801204 2.850371 5.378594 4.659953 2.821570 12 H 2.157794 4.940771 4.306485 4.983949 4.641788 13 H 1.088424 5.920162 2.484948 4.307631 5.370078 14 H 4.059806 3.948761 5.907661 5.553806 3.904688 15 S 4.998680 2.448165 5.698215 4.084091 1.847140 16 O 4.689638 2.882899 5.989038 4.899037 2.672318 17 H 4.458815 2.539315 5.936106 5.011520 2.939981 18 H 4.843312 1.766453 4.746884 2.437801 1.102597 19 O 4.811870 3.576252 5.254060 3.886521 2.645671 11 12 13 14 15 11 C 0.000000 12 H 2.747611 0.000000 13 H 4.678707 2.483878 0.000000 14 H 1.108465 2.450714 4.748828 0.000000 15 S 2.736298 4.891121 6.014418 3.561001 0.000000 16 O 1.438963 3.878875 5.610485 2.004742 1.681635 17 H 1.108151 3.438628 5.347606 1.807050 3.189004 18 H 3.918590 5.551781 5.912913 4.992484 2.452003 19 O 3.572718 5.043550 5.735161 4.224591 1.457777 16 17 18 19 16 O 0.000000 17 H 2.052433 0.000000 18 H 3.657163 4.013214 0.000000 19 O 2.634342 4.302925 2.928225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784625 0.8330562 0.6907682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9578529604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751191892176E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882506 0.000194036 0.001006780 2 6 -0.000508883 -0.000000821 0.000208383 3 6 -0.000111649 -0.000336390 -0.000627641 4 6 0.000123015 -0.000437405 -0.000983228 5 6 -0.000161150 -0.000351852 -0.000492016 6 6 -0.000667104 0.000110027 0.000653530 7 1 -0.000049579 -0.000063094 -0.000018962 8 1 -0.000088879 0.000061347 0.000166286 9 1 -0.000050196 0.000007793 0.000036537 10 6 -0.000200839 -0.000465719 -0.000429570 11 6 -0.000014350 -0.000159419 -0.001046041 12 1 -0.000001678 -0.000045116 -0.000070297 13 1 -0.000065691 0.000028817 0.000115299 14 1 0.000046567 -0.000130591 -0.000148150 15 16 0.001046751 -0.000128608 0.000925133 16 8 0.001057234 0.000224526 0.001623360 17 1 -0.000122375 0.000055475 -0.000184812 18 1 -0.000025243 -0.000044348 -0.000057341 19 8 0.000676554 0.001481341 -0.000677249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623360 RMS 0.000525155 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018060801 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96316 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695405 -1.118228 -0.089392 2 6 0 -1.501268 -1.404458 0.575482 3 6 0 -0.517427 -0.413452 0.699276 4 6 0 -0.739476 0.866544 0.149788 5 6 0 -1.950057 1.151906 -0.491546 6 6 0 -2.924709 0.158912 -0.614140 7 1 0 1.021898 -0.082011 2.182908 8 1 0 -3.449766 -1.895543 -0.205718 9 1 0 -1.326213 -2.400675 0.976760 10 6 0 0.814206 -0.697262 1.291159 11 6 0 0.370096 1.872020 0.198937 12 1 0 -2.125395 2.140483 -0.913545 13 1 0 -3.858407 0.374798 -1.130141 14 1 0 0.211459 2.732620 -0.481649 15 16 0 2.031332 -0.290360 -0.036145 16 8 0 1.620498 1.324689 -0.255664 17 1 0 0.545756 2.247186 1.226986 18 1 0 0.935797 -1.748172 1.602051 19 8 0 1.686204 -1.142615 -1.167432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421217 1.401913 0.000000 4 C 2.796816 2.432898 1.410543 0.000000 5 C 2.422968 2.806235 2.433276 1.399373 0.000000 6 C 1.399652 2.426007 2.801369 2.420655 1.396786 7 H 4.478329 3.270941 2.163455 2.852327 4.184228 8 H 1.089409 2.155941 3.407964 3.886024 3.408485 9 H 2.157786 1.088171 2.163374 3.420944 3.894346 10 C 3.794799 2.524627 1.484628 2.482367 3.773408 11 C 4.292087 3.791978 2.502283 1.498182 2.525558 12 H 3.409301 3.895297 3.421891 2.162029 1.089087 13 H 2.159828 3.410426 3.889763 3.407017 2.157198 14 H 4.840738 4.600693 3.438551 2.187517 2.677854 15 S 4.798983 3.754273 2.655592 3.008384 4.258987 16 O 4.962107 4.229004 2.916123 2.437985 3.582507 17 H 4.854275 4.236658 2.913389 2.172176 3.222122 18 H 4.055051 2.666697 2.169871 3.428170 4.595841 19 O 4.512345 3.642292 2.978635 3.414047 4.352475 6 7 8 9 10 6 C 0.000000 7 H 4.843266 0.000000 8 H 2.159463 5.384256 0.000000 9 H 3.411398 3.513491 2.482517 0.000000 10 C 4.282836 1.103126 4.675251 2.753517 0.000000 11 C 3.801523 2.859934 5.380486 4.662445 2.826905 12 H 2.157584 4.942969 4.306330 4.983378 4.642711 13 H 1.088419 5.916278 2.485155 4.307469 5.370784 14 H 4.059196 3.959649 5.907673 5.553567 3.907716 15 S 5.009816 2.446745 5.713825 4.092983 1.846266 16 O 4.706001 2.878152 6.006660 4.907169 2.670403 17 H 4.449130 2.562354 5.931192 5.016921 2.957357 18 H 4.842725 1.766608 4.745831 2.435865 1.102656 19 O 4.822927 3.576445 5.279203 3.905756 2.646392 11 12 13 14 15 11 C 0.000000 12 H 2.745390 0.000000 13 H 4.678500 2.483523 0.000000 14 H 1.108601 2.449091 4.748018 0.000000 15 S 2.736942 4.894610 6.027295 3.556518 0.000000 16 O 1.438658 3.889736 5.628979 2.004678 1.680880 17 H 1.108373 3.424661 5.334654 1.807439 3.200247 18 H 3.923587 5.551644 5.912383 4.994394 2.451346 19 O 3.561899 5.037011 5.748621 4.202692 1.457828 16 17 18 19 16 O 0.000000 17 H 2.050445 0.000000 18 H 3.655461 4.031835 0.000000 19 O 2.631203 4.304023 2.932549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851278 0.8298231 0.6885324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8629213571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753969818127E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797535 0.000196235 0.000925950 2 6 -0.000482553 0.000023744 0.000236354 3 6 -0.000115922 -0.000303529 -0.000546008 4 6 0.000102192 -0.000394429 -0.000863944 5 6 -0.000143486 -0.000321762 -0.000453873 6 6 -0.000576954 0.000104422 0.000561162 7 1 -0.000041884 -0.000063261 -0.000018859 8 1 -0.000077581 0.000060674 0.000152161 9 1 -0.000048563 0.000010965 0.000039809 10 6 -0.000178044 -0.000450860 -0.000418706 11 6 -0.000013820 -0.000142665 -0.000941917 12 1 -0.000000632 -0.000042425 -0.000065065 13 1 -0.000055473 0.000026107 0.000097326 14 1 0.000046460 -0.000127391 -0.000128741 15 16 0.000927457 -0.000092496 0.000763330 16 8 0.000879497 0.000207424 0.001516123 17 1 -0.000110660 0.000047258 -0.000180370 18 1 -0.000022472 -0.000042731 -0.000058835 19 8 0.000709972 0.001304721 -0.000615898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516123 RMS 0.000472888 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020492676 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.22886 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704898 -1.115774 -0.078445 2 6 0 -1.507056 -1.404346 0.578646 3 6 0 -0.518533 -0.416743 0.693015 4 6 0 -0.738341 0.861867 0.139692 5 6 0 -1.951316 1.148573 -0.496889 6 6 0 -2.931732 0.159884 -0.607746 7 1 0 1.016358 -0.090746 2.181071 8 1 0 -3.463987 -1.889866 -0.184932 9 1 0 -1.333516 -2.399630 0.982910 10 6 0 0.812131 -0.702814 1.286086 11 6 0 0.368982 1.870136 0.187806 12 1 0 -2.124950 2.135729 -0.922980 13 1 0 -3.868151 0.378039 -1.117818 14 1 0 0.214228 2.721872 -0.504930 15 16 0 2.035462 -0.290597 -0.032716 16 8 0 1.629006 1.326034 -0.242538 17 1 0 0.530498 2.258296 1.213581 18 1 0 0.932486 -1.754907 1.593668 19 8 0 1.692775 -1.131460 -1.173282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421567 1.402005 0.000000 4 C 2.797499 2.432966 1.410434 0.000000 5 C 2.422860 2.805626 2.432889 1.399551 0.000000 6 C 1.399614 2.425705 2.801429 2.421241 1.396785 7 H 4.472566 3.265109 2.162517 2.855463 4.185029 8 H 1.089391 2.156005 3.408310 3.886716 3.408460 9 H 2.157649 1.088180 2.163348 3.420908 3.893742 10 C 3.794994 2.524134 1.484668 2.483226 3.774026 11 C 4.293634 3.794009 2.504543 1.498360 2.524528 12 H 3.409084 3.894715 3.421568 2.162101 1.089119 13 H 2.159845 3.410228 3.889825 3.407512 2.157205 14 H 4.840529 4.600287 3.438447 2.186903 2.676736 15 S 4.811863 3.763461 2.658099 3.008634 4.263926 16 O 4.977156 4.238420 2.919667 2.442516 3.593729 17 H 4.849894 4.239070 2.920153 2.170991 3.211945 18 H 4.054013 2.665433 2.169635 3.428296 4.595317 19 O 4.531936 3.658229 2.980565 3.406990 4.351488 6 7 8 9 10 6 C 0.000000 7 H 4.840220 0.000000 8 H 2.159524 5.376644 0.000000 9 H 3.411099 3.505488 2.482463 0.000000 10 C 4.283382 1.103329 4.675273 2.752254 0.000000 11 C 3.801654 2.870062 5.382211 4.664932 2.832432 12 H 2.157366 4.945719 4.306175 4.982797 4.643678 13 H 1.088415 5.912771 2.485360 4.307305 5.371410 14 H 4.058499 3.971000 5.907605 5.553284 3.910717 15 S 5.020618 2.445274 5.729291 4.102380 1.845453 16 O 4.721611 2.873410 6.023613 4.915163 2.668370 17 H 4.439324 2.586522 5.926128 5.022354 2.975357 18 H 4.841986 1.766780 4.744535 2.433816 1.102720 19 O 4.834611 3.576634 5.305112 3.926303 2.647218 11 12 13 14 15 11 C 0.000000 12 H 2.743006 0.000000 13 H 4.678066 2.483181 0.000000 14 H 1.108732 2.447465 4.747105 0.000000 15 S 2.737618 4.897822 6.039634 3.551740 0.000000 16 O 1.438369 3.900102 5.646552 2.004697 1.680098 17 H 1.108589 3.410472 5.321551 1.807819 3.211702 18 H 3.928730 5.551440 5.911661 4.996155 2.450690 19 O 3.551699 5.031122 5.762427 4.181024 1.457867 16 17 18 19 16 O 0.000000 17 H 2.048442 0.000000 18 H 3.653627 4.051156 0.000000 19 O 2.628617 4.305630 2.936450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916012 0.8265855 0.6863018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7641554467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756479277553E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716609 0.000195504 0.000844791 2 6 -0.000451403 0.000041674 0.000250795 3 6 -0.000116982 -0.000275174 -0.000472928 4 6 0.000085635 -0.000355516 -0.000755323 5 6 -0.000126736 -0.000293168 -0.000414218 6 6 -0.000496773 0.000099237 0.000481364 7 1 -0.000035502 -0.000063029 -0.000018459 8 1 -0.000066988 0.000059579 0.000138153 9 1 -0.000046149 0.000013332 0.000041038 10 6 -0.000157117 -0.000433190 -0.000400769 11 6 -0.000009670 -0.000128988 -0.000847521 12 1 0.000000266 -0.000039758 -0.000059545 13 1 -0.000046631 0.000023757 0.000081989 14 1 0.000046085 -0.000123846 -0.000110528 15 16 0.000820443 -0.000063063 0.000636433 16 8 0.000720539 0.000188808 0.001394234 17 1 -0.000098771 0.000039127 -0.000175469 18 1 -0.000019900 -0.000040488 -0.000059234 19 8 0.000716265 0.001155202 -0.000554804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394234 RMS 0.000424797 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023148943 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49458 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714347 -1.113100 -0.067386 2 6 0 -1.513065 -1.404020 0.582265 3 6 0 -0.519741 -0.420018 0.687006 4 6 0 -0.737305 0.857192 0.129886 5 6 0 -1.952496 1.145239 -0.502273 6 6 0 -2.938499 0.160923 -0.601668 7 1 0 1.011161 -0.100297 2.179176 8 1 0 -3.478109 -1.883853 -0.164034 9 1 0 -1.341226 -2.398264 0.989828 10 6 0 0.810103 -0.708711 1.280737 11 6 0 0.367794 1.868206 0.176676 12 1 0 -2.124330 2.130924 -0.932562 13 1 0 -3.877352 0.381273 -1.106285 14 1 0 0.217134 2.710752 -0.528298 15 16 0 2.039524 -0.290733 -0.029495 16 8 0 1.636957 1.327326 -0.229238 17 1 0 0.515270 2.269564 1.199711 18 1 0 0.929216 -1.762145 1.584439 19 8 0 1.700031 -1.120492 -1.179153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421934 1.402114 0.000000 4 C 2.798153 2.433008 1.410312 0.000000 5 C 2.422734 2.805004 2.432530 1.399746 0.000000 6 C 1.399584 2.425409 2.801529 2.421821 1.396767 7 H 4.466790 3.259069 2.161586 2.858934 4.186262 8 H 1.089373 2.156061 3.408669 3.887379 3.408416 9 H 2.157501 1.088190 2.163331 3.420850 3.893127 10 C 3.795090 2.523574 1.484704 2.484146 3.774680 11 C 4.295036 3.795997 2.506815 1.498527 2.523370 12 H 3.408862 3.894121 3.421258 2.162181 1.089151 13 H 2.159871 3.410034 3.889925 3.408008 2.157208 14 H 4.840234 4.599814 3.438265 2.186286 2.675594 15 S 4.824625 3.772869 2.660812 3.008972 4.268696 16 O 4.991565 4.247520 2.923022 2.446859 3.604425 17 H 4.845449 4.241533 2.927109 2.169854 3.201676 18 H 4.052818 2.664084 2.169370 3.428402 4.594727 19 O 4.552231 3.675182 2.983387 3.400797 4.351168 6 7 8 9 10 6 C 0.000000 7 H 4.837473 0.000000 8 H 2.159586 5.368915 0.000000 9 H 3.410803 3.496988 2.482395 0.000000 10 C 4.283892 1.103532 4.675156 2.750897 0.000000 11 C 3.801606 2.880787 5.383771 4.667412 2.838149 12 H 2.157143 4.948996 4.306017 4.982206 4.644687 13 H 1.088411 5.909630 2.485564 4.307140 5.371981 14 H 4.057713 3.982824 5.907444 5.552949 3.913687 15 S 5.031112 2.443773 5.744597 4.112198 1.844692 16 O 4.736455 2.868831 6.039853 4.922979 2.666301 17 H 4.429430 2.611800 5.920958 5.027848 2.993930 18 H 4.841123 1.766965 4.743046 2.431691 1.102790 19 O 4.846800 3.576830 5.331633 3.947964 2.648130 11 12 13 14 15 11 C 0.000000 12 H 2.740458 0.000000 13 H 4.677416 2.482850 0.000000 14 H 1.108860 2.445830 4.746089 0.000000 15 S 2.738285 4.900778 6.051487 3.546664 0.000000 16 O 1.438087 3.909951 5.663200 2.004795 1.679307 17 H 1.108801 3.396070 5.308332 1.808189 3.223262 18 H 3.934011 5.551164 5.910782 4.997752 2.450024 19 O 3.541955 5.025759 5.776488 4.159450 1.457899 16 17 18 19 16 O 0.000000 17 H 2.046434 0.000000 18 H 3.651733 4.071123 0.000000 19 O 2.626429 4.307567 2.939951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979124 0.8233575 0.6840864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6628112536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758737948324E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639272 0.000191515 0.000764201 2 6 -0.000416378 0.000054123 0.000253720 3 6 -0.000115277 -0.000249562 -0.000407986 4 6 0.000072218 -0.000319446 -0.000656967 5 6 -0.000112080 -0.000265817 -0.000373551 6 6 -0.000425840 0.000094211 0.000412955 7 1 -0.000030184 -0.000062168 -0.000017991 8 1 -0.000057033 0.000057978 0.000124370 9 1 -0.000043046 0.000014990 0.000040589 10 6 -0.000138018 -0.000411914 -0.000377586 11 6 -0.000003160 -0.000116979 -0.000761953 12 1 0.000000864 -0.000037076 -0.000053793 13 1 -0.000039001 0.000021646 0.000069051 14 1 0.000045582 -0.000120211 -0.000093484 15 16 0.000723244 -0.000040905 0.000535324 16 8 0.000580517 0.000170002 0.001266674 17 1 -0.000087100 0.000031246 -0.000170446 18 1 -0.000017557 -0.000037561 -0.000058569 19 8 0.000701520 0.001025929 -0.000494557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266674 RMS 0.000380233 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026151003 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.76031 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723722 -1.110220 -0.056261 2 6 0 -1.519241 -1.403505 0.586262 3 6 0 -0.521032 -0.423284 0.681233 4 6 0 -0.736354 0.852515 0.120364 5 6 0 -1.953609 1.141915 -0.507655 6 6 0 -2.945031 0.162034 -0.595860 7 1 0 1.006262 -0.110637 2.177262 8 1 0 -3.492087 -1.877531 -0.143111 9 1 0 -1.349256 -2.396619 0.997371 10 6 0 0.808120 -0.714932 1.275155 11 6 0 0.366562 1.866217 0.165501 12 1 0 -2.123563 2.126088 -0.942211 13 1 0 -3.886067 0.384521 -1.095442 14 1 0 0.220193 2.699229 -0.551796 15 16 0 2.043522 -0.290780 -0.026428 16 8 0 1.644364 1.328549 -0.215848 17 1 0 0.500132 2.280991 1.185314 18 1 0 0.925986 -1.769852 1.574427 19 8 0 1.707864 -1.109648 -1.185020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422317 1.402239 0.000000 4 C 2.798778 2.433023 1.410178 0.000000 5 C 2.422590 2.804370 2.432197 1.399953 0.000000 6 C 1.399562 2.425118 2.801667 2.422395 1.396734 7 H 4.461005 3.252838 2.160665 2.862726 4.187899 8 H 1.089355 2.156109 3.409039 3.888012 3.408352 9 H 2.157341 1.088201 2.163319 3.420770 3.892502 10 C 3.795105 2.522958 1.484737 2.485122 3.775372 11 C 4.296302 3.797944 2.509107 1.498683 2.522091 12 H 3.408634 3.893515 3.420961 2.162268 1.089183 13 H 2.159906 3.409842 3.890062 3.408503 2.157205 14 H 4.839844 4.599264 3.438003 2.185665 2.674432 15 S 4.837250 3.782437 2.663696 3.009382 4.273318 16 O 5.005320 4.256277 2.926194 2.451013 3.614608 17 H 4.840977 4.244084 2.934276 2.168769 3.191313 18 H 4.051497 2.662672 2.169079 3.428482 4.594075 19 O 4.573078 3.692966 2.986967 3.395337 4.351407 6 7 8 9 10 6 C 0.000000 7 H 4.835005 0.000000 8 H 2.159647 5.361081 0.000000 9 H 3.410511 3.488026 2.482313 0.000000 10 C 4.284379 1.103735 4.674921 2.749455 0.000000 11 C 3.801389 2.892119 5.385171 4.669884 2.844053 12 H 2.156914 4.952762 4.305855 4.981607 4.645737 13 H 1.088407 5.906831 2.485766 4.306973 5.372514 14 H 4.056839 3.995123 5.907180 5.552545 3.916619 15 S 5.041324 2.442255 5.759719 4.122337 1.843974 16 O 4.750549 2.864508 6.055359 4.930572 2.664246 17 H 4.419469 2.638184 5.915728 5.033448 3.013053 18 H 4.840155 1.767159 4.741403 2.429518 1.102866 19 O 4.859394 3.577039 5.358611 3.970530 2.649113 11 12 13 14 15 11 C 0.000000 12 H 2.737751 0.000000 13 H 4.676564 2.482530 0.000000 14 H 1.108985 2.444198 4.744975 0.000000 15 S 2.738917 4.903520 6.062907 3.541284 0.000000 16 O 1.437808 3.919304 5.678956 2.004966 1.678521 17 H 1.109008 3.381439 5.295015 1.808547 3.234870 18 H 3.939420 5.550817 5.909770 4.999166 2.449343 19 O 3.532530 5.020834 5.790736 4.137835 1.457925 16 17 18 19 16 O 0.000000 17 H 2.044424 0.000000 18 H 3.649828 4.091711 0.000000 19 O 2.624525 4.309702 2.943086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040872 0.8201519 0.6818934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5599334403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760761603536E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565438 0.000184343 0.000684941 2 6 -0.000378348 0.000062081 0.000247166 3 6 -0.000111256 -0.000225731 -0.000350645 4 6 0.000061106 -0.000285327 -0.000568384 5 6 -0.000099868 -0.000239504 -0.000332368 6 6 -0.000363382 0.000089083 0.000354672 7 1 -0.000025727 -0.000060591 -0.000017582 8 1 -0.000047695 0.000055832 0.000110924 9 1 -0.000039377 0.000016017 0.000038798 10 6 -0.000120595 -0.000386964 -0.000350723 11 6 0.000004888 -0.000105628 -0.000684495 12 1 0.000001107 -0.000034346 -0.000047891 13 1 -0.000032427 0.000019702 0.000058243 14 1 0.000045087 -0.000116780 -0.000077491 15 16 0.000634225 -0.000025516 0.000453005 16 8 0.000458531 0.000152093 0.001140036 17 1 -0.000075905 0.000023673 -0.000165694 18 1 -0.000015441 -0.000033995 -0.000056943 19 8 0.000670514 0.000911557 -0.000435570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140036 RMS 0.000338766 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029678403 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02604 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732994 -1.107158 -0.045117 2 6 0 -1.525530 -1.402825 0.590555 3 6 0 -0.522388 -0.426542 0.675676 4 6 0 -0.735478 0.847842 0.111115 5 6 0 -1.954673 1.138612 -0.512987 6 6 0 -2.951350 0.163219 -0.590274 7 1 0 1.001624 -0.121717 2.175352 8 1 0 -3.505875 -1.870939 -0.122247 9 1 0 -1.357510 -2.394736 1.005392 10 6 0 0.806180 -0.721450 1.269374 11 6 0 0.365310 1.864164 0.154224 12 1 0 -2.122695 2.121245 -0.951842 13 1 0 -3.894358 0.387797 -1.085174 14 1 0 0.223429 2.687256 -0.575510 15 16 0 2.047458 -0.290754 -0.023473 16 8 0 1.651251 1.329691 -0.202406 17 1 0 0.485113 2.292616 1.170308 18 1 0 0.922793 -1.777985 1.563702 19 8 0 1.716170 -1.098881 -1.190861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422717 1.402380 0.000000 4 C 2.799375 2.433013 1.410033 0.000000 5 C 2.422430 2.803725 2.431886 1.400174 0.000000 6 C 1.399547 2.424833 2.801839 2.422962 1.396686 7 H 4.455215 3.246432 2.159759 2.866817 4.189902 8 H 1.089338 2.156150 3.409422 3.888615 3.408270 9 H 2.157171 1.088213 2.163314 3.420668 3.891867 10 C 3.795050 2.522288 1.484770 2.486152 3.776103 11 C 4.297438 3.799852 2.511424 1.498833 2.520698 12 H 3.408401 3.892899 3.420674 2.162360 1.089216 13 H 2.159947 3.409654 3.890234 3.408998 2.157197 14 H 4.839352 4.598623 3.437651 2.185039 2.673263 15 S 4.849712 3.792094 2.666713 3.009859 4.277823 16 O 5.018424 4.264666 2.929179 2.454985 3.624316 17 H 4.836520 4.246773 2.941690 2.167741 3.180843 18 H 4.050072 2.661211 2.168764 3.428534 4.593363 19 O 4.594328 3.711394 2.991178 3.390494 4.352124 6 7 8 9 10 6 C 0.000000 7 H 4.832792 0.000000 8 H 2.159709 5.353156 0.000000 9 H 3.410222 3.478639 2.482218 0.000000 10 C 4.284853 1.103936 4.674586 2.747931 0.000000 11 C 3.801017 2.904061 5.386418 4.672346 2.850144 12 H 2.156680 4.956973 4.305687 4.980999 4.646829 13 H 1.088404 5.904343 2.485967 4.306803 5.373023 14 H 4.055885 4.007886 5.906801 5.552050 3.919499 15 S 5.051281 2.440732 5.774621 4.132688 1.843291 16 O 4.763931 2.860478 6.070124 4.937892 2.662229 17 H 4.409451 2.665689 5.910488 5.039218 3.032736 18 H 4.839098 1.767358 4.739637 2.427318 1.102948 19 O 4.872304 3.577264 5.385885 3.993780 2.650149 11 12 13 14 15 11 C 0.000000 12 H 2.734893 0.000000 13 H 4.675525 2.482218 0.000000 14 H 1.109109 2.442599 4.743779 0.000000 15 S 2.739502 4.906097 6.073946 3.535587 0.000000 16 O 1.437530 3.928216 5.693876 2.005210 1.677749 17 H 1.109212 3.366534 5.281600 1.808895 3.246511 18 H 3.944954 5.550401 5.908646 5.000371 2.448643 19 O 3.523310 5.016296 5.805118 4.116038 1.457950 16 17 18 19 16 O 0.000000 17 H 2.042412 0.000000 18 H 3.647936 4.112920 0.000000 19 O 2.622827 4.311945 2.945886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101481 0.8169806 0.6797276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4564162179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762564805390E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495165 0.000174219 0.000607781 2 6 -0.000338344 0.000066333 0.000233078 3 6 -0.000105303 -0.000203113 -0.000300288 4 6 0.000051805 -0.000252670 -0.000488925 5 6 -0.000090051 -0.000214148 -0.000291258 6 6 -0.000308540 0.000083809 0.000305207 7 1 -0.000021968 -0.000058309 -0.000017286 8 1 -0.000038990 0.000053147 0.000097927 9 1 -0.000035288 0.000016474 0.000035986 10 6 -0.000104694 -0.000358750 -0.000321446 11 6 0.000014010 -0.000094300 -0.000614504 12 1 0.000001007 -0.000031546 -0.000041939 13 1 -0.000026761 0.000017886 0.000049284 14 1 0.000044727 -0.000113860 -0.000062339 15 16 0.000552345 -0.000015862 0.000384433 16 8 0.000352958 0.000135872 0.001018710 17 1 -0.000065322 0.000016370 -0.000161617 18 1 -0.000013532 -0.000029905 -0.000054489 19 8 0.000627106 0.000808353 -0.000378313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018710 RMS 0.000300133 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034003574 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29178 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742130 -1.103941 -0.034001 2 6 0 -1.531871 -1.402006 0.595062 3 6 0 -0.523790 -0.429787 0.670308 4 6 0 -0.734670 0.843182 0.102123 5 6 0 -1.955716 1.135346 -0.518218 6 6 0 -2.957483 0.164479 -0.584853 7 1 0 0.997212 -0.133474 2.173458 8 1 0 -3.519417 -1.864126 -0.101531 9 1 0 -1.365884 -2.392658 1.013743 10 6 0 0.804284 -0.728230 1.263427 11 6 0 0.364057 1.862045 0.142777 12 1 0 -2.121784 2.116422 -0.961358 13 1 0 -3.902290 0.391111 -1.075360 14 1 0 0.226876 2.674764 -0.599562 15 16 0 2.051333 -0.290673 -0.020596 16 8 0 1.657654 1.330744 -0.188917 17 1 0 0.470220 2.304510 1.154583 18 1 0 0.919631 -1.786488 1.552340 19 8 0 1.724847 -1.088164 -1.196650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423131 1.402533 0.000000 4 C 2.799949 2.432979 1.409878 0.000000 5 C 2.422255 2.803068 2.431593 1.400406 0.000000 6 C 1.399537 2.424551 2.802043 2.423525 1.396625 7 H 4.449423 3.239872 2.158868 2.871185 4.192232 8 H 1.089319 2.156185 3.409816 3.889191 3.408170 9 H 2.156991 1.088226 2.163315 3.420547 3.891223 10 C 3.794935 2.521568 1.484803 2.487236 3.776874 11 C 4.298456 3.801728 2.513773 1.498978 2.519197 12 H 3.408160 3.892272 3.420395 2.162457 1.089249 13 H 2.159995 3.409467 3.890436 3.409494 2.157184 14 H 4.838747 4.597866 3.437195 2.184405 2.672103 15 S 4.861982 3.801768 2.669824 3.010398 4.282242 16 O 5.030883 4.272659 2.931968 2.458787 3.633601 17 H 4.832128 4.249670 2.949400 2.166775 3.170233 18 H 4.048561 2.659713 2.168429 3.428558 4.592597 19 O 4.615829 3.730273 2.995890 3.386167 4.353252 6 7 8 9 10 6 C 0.000000 7 H 4.830805 0.000000 8 H 2.159771 5.345154 0.000000 9 H 3.409933 3.468873 2.482113 0.000000 10 C 4.285319 1.104135 4.674159 2.746323 0.000000 11 C 3.800501 2.916615 5.387523 4.674802 2.856428 12 H 2.156439 4.961577 4.305513 4.980383 4.647966 13 H 1.088402 5.902129 2.486167 4.306631 5.373517 14 H 4.054860 4.021102 5.906291 5.551433 3.922308 15 S 5.061006 2.439211 5.789262 4.143135 1.842634 16 O 4.776654 2.856735 6.084151 4.944885 2.660248 17 H 4.399377 2.694363 5.905299 5.045245 3.053024 18 H 4.837963 1.767559 4.737770 2.425100 1.103035 19 O 4.885450 3.577501 5.413289 4.017481 2.651219 11 12 13 14 15 11 C 0.000000 12 H 2.731891 0.000000 13 H 4.674315 2.481913 0.000000 14 H 1.109233 2.441075 4.742517 0.000000 15 S 2.740033 4.908569 6.084651 3.529541 0.000000 16 O 1.437252 3.936763 5.708035 2.005528 1.676994 17 H 1.109413 3.351279 5.268072 1.809234 3.258210 18 H 3.950611 5.549919 5.907425 5.001337 2.447925 19 O 3.514191 5.012116 5.819590 4.093905 1.457974 16 17 18 19 16 O 0.000000 17 H 2.040395 0.000000 18 H 3.646065 4.134785 0.000000 19 O 2.621289 4.314234 2.948385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161138 0.8138555 0.6775924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3530685957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764161448027E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428666 0.000161535 0.000533485 2 6 -0.000297460 0.000067533 0.000213349 3 6 -0.000097806 -0.000181457 -0.000256218 4 6 0.000044029 -0.000221249 -0.000417900 5 6 -0.000082267 -0.000189769 -0.000250864 6 6 -0.000260456 0.000078430 0.000263259 7 1 -0.000018785 -0.000055393 -0.000017108 8 1 -0.000030957 0.000049956 0.000085489 9 1 -0.000030944 0.000016416 0.000032448 10 6 -0.000090182 -0.000327985 -0.000290761 11 6 0.000023982 -0.000082675 -0.000551354 12 1 0.000000622 -0.000028670 -0.000036053 13 1 -0.000021866 0.000016180 0.000041898 14 1 0.000044618 -0.000111752 -0.000047735 15 16 0.000476986 -0.000010754 0.000326167 16 8 0.000261778 0.000121881 0.000905259 17 1 -0.000055387 0.000009195 -0.000158606 18 1 -0.000011805 -0.000025440 -0.000051356 19 8 0.000574567 0.000714018 -0.000323400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905259 RMS 0.000264198 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039456493 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55753 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751093 -1.100602 -0.022960 2 6 0 -1.538202 -1.401073 0.599696 3 6 0 -0.525216 -0.433009 0.665104 4 6 0 -0.733922 0.838546 0.093372 5 6 0 -1.956765 1.132135 -0.523294 6 6 0 -2.963452 0.165816 -0.579542 7 1 0 0.993000 -0.145832 2.171587 8 1 0 -3.532653 -1.857151 -0.081054 9 1 0 -1.374272 -2.390428 1.022272 10 6 0 0.802433 -0.735234 1.257346 11 6 0 0.362824 1.859864 0.131076 12 1 0 -2.120896 2.111656 -0.970655 13 1 0 -3.909925 0.394475 -1.065873 14 1 0 0.230580 2.661663 -0.624111 15 16 0 2.055142 -0.290554 -0.017772 16 8 0 1.663609 1.331704 -0.175358 17 1 0 0.455446 2.316778 1.137998 18 1 0 0.916497 -1.795302 1.540425 19 8 0 1.733788 -1.077477 -1.202359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423560 1.402700 0.000000 4 C 2.800501 2.432925 1.409712 0.000000 5 C 2.422066 2.802400 2.431316 1.400649 0.000000 6 C 1.399533 2.424269 2.802272 2.424084 1.396551 7 H 4.443632 3.233180 2.157995 2.875803 4.194842 8 H 1.089301 2.156215 3.410221 3.889743 3.408053 9 H 2.156803 1.088240 2.163320 3.420406 3.890568 10 C 3.794763 2.520797 1.484838 2.488375 3.777687 11 C 4.299368 3.803579 2.516161 1.499121 2.517595 12 H 3.407914 3.891632 3.420121 2.162558 1.089281 13 H 2.160049 3.409279 3.890664 3.409991 2.157166 14 H 4.838015 4.596968 3.436612 2.183759 2.670974 15 S 4.874023 3.811383 2.672987 3.010996 4.286607 16 O 5.042711 4.280230 2.934543 2.462433 3.642526 17 H 4.827857 4.252860 2.957475 2.165874 3.159436 18 H 4.046974 2.658182 2.168079 3.428557 4.591782 19 O 4.637421 3.749405 3.000976 3.382256 4.354733 6 7 8 9 10 6 C 0.000000 7 H 4.829011 0.000000 8 H 2.159832 5.337091 0.000000 9 H 3.409646 3.458774 2.481999 0.000000 10 C 4.285784 1.104331 4.673648 2.744626 0.000000 11 C 3.799854 2.929782 5.388500 4.677255 2.862914 12 H 2.156192 4.966517 4.305331 4.979756 4.649153 13 H 1.088399 5.900149 2.486367 4.306456 5.374003 14 H 4.053773 4.034754 5.905634 5.550653 3.925023 15 S 5.070517 2.437700 5.803592 4.153557 1.841995 16 O 4.788773 2.853240 6.097444 4.951495 2.658288 17 H 4.389242 2.724283 5.900229 5.051639 3.073991 18 H 4.836760 1.767759 4.735816 2.422866 1.103127 19 O 4.898749 3.577743 5.440645 4.041393 2.652301 11 12 13 14 15 11 C 0.000000 12 H 2.728750 0.000000 13 H 4.672947 2.481613 0.000000 14 H 1.109359 2.439680 4.741210 0.000000 15 S 2.740510 4.910997 6.095064 3.523104 0.000000 16 O 1.436974 3.945035 5.721511 2.005927 1.676262 17 H 1.109613 3.335571 5.254404 1.809568 3.270017 18 H 3.956395 5.549379 5.906120 5.002023 2.447193 19 O 3.505077 5.008278 5.834104 4.071262 1.458000 16 17 18 19 16 O 0.000000 17 H 2.038365 0.000000 18 H 3.644208 4.157370 0.000000 19 O 2.619888 4.316526 2.950610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219997 0.8107893 0.6754917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2506759589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765565238308E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366303 0.000146840 0.000462794 2 6 -0.000256793 0.000066276 0.000189843 3 6 -0.000089176 -0.000160764 -0.000217711 4 6 0.000037594 -0.000190989 -0.000354650 5 6 -0.000075946 -0.000166465 -0.000211879 6 6 -0.000218347 0.000072982 0.000227590 7 1 -0.000016079 -0.000051955 -0.000017022 8 1 -0.000023659 0.000046320 0.000073727 9 1 -0.000026514 0.000015902 0.000028468 10 6 -0.000076971 -0.000295565 -0.000259499 11 6 0.000034740 -0.000070665 -0.000494378 12 1 0.000000042 -0.000025731 -0.000030360 13 1 -0.000017620 0.000014580 0.000035818 14 1 0.000044856 -0.000110743 -0.000033313 15 16 0.000407822 -0.000009031 0.000275933 16 8 0.000182820 0.000110461 0.000800891 17 1 -0.000046068 0.000001930 -0.000157015 18 1 -0.000010235 -0.000020774 -0.000047697 19 8 0.000515840 0.000627391 -0.000271540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800891 RMS 0.000230944 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 = 0.000000060 at pt 43 Maximum DWI gradient std dev = 0.046617931 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.82327 # 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 -2.759844 -1.097177 -0.012047 2 6 0 -1.544459 -1.400053 0.604374 3 6 0 -0.526643 -0.436198 0.660038 4 6 0 -0.733229 0.833950 0.084849 5 6 0 -1.957851 1.129000 -0.528156 6 6 0 -2.969277 0.167229 -0.574285 7 1 0 0.988962 -0.158708 2.169743 8 1 0 -3.545517 -1.850081 -0.060914 9 1 0 -1.382566 -2.388094 1.030829 10 6 0 0.800629 -0.742421 1.251164 11 6 0 0.361631 1.857623 0.119027 12 1 0 -2.120096 2.106986 -0.979623 13 1 0 -3.917318 0.397896 -1.056591 14 1 0 0.234597 2.647834 -0.649343 15 16 0 2.058881 -0.290417 -0.014980 16 8 0 1.669155 1.332566 -0.161685 17 1 0 0.440778 2.329547 1.120380 18 1 0 0.913386 -1.804363 1.528046 19 8 0 1.742882 -1.066810 -1.207964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424001 1.402877 0.000000 4 C 2.801037 2.432852 1.409537 0.000000 5 C 2.421864 2.801718 2.431050 1.400903 0.000000 6 C 1.399534 2.423987 2.802524 2.424641 1.396465 7 H 4.437846 3.226382 2.157143 2.880641 4.197685 8 H 1.089281 2.156239 3.410636 3.890274 3.407920 9 H 2.156607 1.088255 2.163328 3.420246 3.889902 10 C 3.794539 2.519972 1.484875 2.489570 3.778546 11 C 4.300190 3.805417 2.518599 1.499265 2.515897 12 H 3.407660 3.890980 3.419849 2.162666 1.089313 13 H 2.160107 3.409088 3.890913 3.410491 2.157143 14 H 4.837141 4.595893 3.435872 2.183094 2.669901 15 S 4.885794 3.820858 2.676161 3.011652 4.290948 16 O 5.053917 4.287350 2.936883 2.465937 3.651152 17 H 4.823775 4.256447 2.966001 2.165046 3.148397 18 H 4.045320 2.656622 2.167717 3.428535 4.590924 19 O 4.658936 3.768585 3.006301 3.378665 4.356506 6 7 8 9 10 6 C 0.000000 7 H 4.827378 0.000000 8 H 2.159894 5.328984 0.000000 9 H 3.409358 3.448396 2.481878 0.000000 10 C 4.286248 1.104525 4.673056 2.742833 0.000000 11 C 3.799087 2.943565 5.389365 4.679714 2.869614 12 H 2.155937 4.971732 4.305140 4.979118 4.650395 13 H 1.088397 5.898358 2.486566 4.306278 5.374485 14 H 4.052634 4.048826 5.904807 5.549664 3.927613 15 S 5.079826 2.436204 5.817555 4.163835 1.841365 16 O 4.800343 2.849933 6.110008 4.957661 2.656323 17 H 4.379039 2.755555 5.895362 5.058531 3.095736 18 H 4.835498 1.767956 4.733783 2.420612 1.103222 19 O 4.912112 3.577981 5.467760 4.065269 2.653371 11 12 13 14 15 11 C 0.000000 12 H 2.725470 0.000000 13 H 4.671433 2.481314 0.000000 14 H 1.109488 2.438479 4.739881 0.000000 15 S 2.740929 4.913444 6.105218 3.516212 0.000000 16 O 1.436698 3.953121 5.734382 2.006413 1.675555 17 H 1.109812 3.319280 5.240560 1.809900 3.281998 18 H 3.962312 5.548790 5.904743 5.002383 2.446451 19 O 3.495865 5.004770 5.848602 4.047908 1.458030 16 17 18 19 16 O 0.000000 17 H 2.036313 0.000000 18 H 3.642349 4.180761 0.000000 19 O 2.618614 4.318785 2.952592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278172 0.8077958 0.6734299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1500555252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766790142696E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308485 0.000130706 0.000396541 2 6 -0.000217554 0.000063094 0.000164324 3 6 -0.000079776 -0.000141046 -0.000184095 4 6 0.000032448 -0.000162016 -0.000298538 5 6 -0.000070575 -0.000144436 -0.000175069 6 6 -0.000181486 0.000067617 0.000197026 7 1 -0.000013774 -0.000048132 -0.000016986 8 1 -0.000017172 0.000042323 0.000062757 9 1 -0.000022170 0.000014999 0.000024312 10 6 -0.000065015 -0.000262490 -0.000228404 11 6 0.000046252 -0.000058336 -0.000442887 12 1 -0.000000632 -0.000022765 -0.000024990 13 1 -0.000013918 0.000013081 0.000030799 14 1 0.000045519 -0.000111089 -0.000018644 15 16 0.000344775 -0.000009647 0.000232300 16 8 0.000113973 0.000101869 0.000705927 17 1 -0.000037287 -0.000005709 -0.000157155 18 1 -0.000008801 -0.000016085 -0.000043673 19 8 0.000453679 0.000548063 -0.000223545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705927 RMS 0.000200468 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056170818 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.08902 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768339 -1.093707 -0.001315 2 6 0 -1.550581 -1.398973 0.609015 3 6 0 -0.528047 -0.439339 0.655091 4 6 0 -0.732582 0.829411 0.076544 5 6 0 -1.958998 1.125965 -0.532745 6 6 0 -2.974971 0.168717 -0.569030 7 1 0 0.985079 -0.172011 2.167928 8 1 0 -3.557941 -1.842991 -0.041217 9 1 0 -1.390661 -2.385706 1.039269 10 6 0 0.798877 -0.749747 1.244917 11 6 0 0.360503 1.855325 0.106530 12 1 0 -2.119447 2.102457 -0.988149 13 1 0 -3.924515 0.401382 -1.047400 14 1 0 0.238996 2.633136 -0.675456 15 16 0 2.062543 -0.290279 -0.012204 16 8 0 1.674324 1.333329 -0.147847 17 1 0 0.426203 2.342954 1.101531 18 1 0 0.910296 -1.813605 1.515301 19 8 0 1.752008 -1.056149 -1.213443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424453 1.403066 0.000000 4 C 2.801562 2.432764 1.409353 0.000000 5 C 2.421652 2.801024 2.430792 1.401169 0.000000 6 C 1.399540 2.423702 2.802792 2.425199 1.396367 7 H 4.432075 3.219506 2.156315 2.885670 4.200710 8 H 1.089261 2.156258 3.411061 3.890791 3.407773 9 H 2.156402 1.088271 2.163340 3.420070 3.889225 10 C 3.794263 2.519090 1.484916 2.490824 3.779452 11 C 4.300939 3.807255 2.521096 1.499411 2.514105 12 H 3.407399 3.890315 3.419578 2.162779 1.089345 13 H 2.160169 3.408893 3.891180 3.410996 2.157116 14 H 4.836103 4.594600 3.434940 2.182405 2.668915 15 S 4.897247 3.830114 2.679302 3.012358 4.295288 16 O 5.064507 4.293987 2.938963 2.469308 3.659533 17 H 4.819959 4.260547 2.975072 2.164299 3.137053 18 H 4.043604 2.655031 2.167349 3.428499 4.590035 19 O 4.680192 3.787607 3.011731 3.375291 4.358502 6 7 8 9 10 6 C 0.000000 7 H 4.825872 0.000000 8 H 2.159957 5.320857 0.000000 9 H 3.409068 3.437798 2.481751 0.000000 10 C 4.286714 1.104717 4.672385 2.740935 0.000000 11 C 3.798213 2.957964 5.390137 4.682192 2.876543 12 H 2.155674 4.977159 4.304940 4.978469 4.651695 13 H 1.088395 5.896714 2.486764 4.306096 5.374965 14 H 4.051453 4.063290 5.903787 5.548409 3.930038 15 S 5.088937 2.434727 5.831088 4.173850 1.840738 16 O 4.811410 2.846739 6.121844 4.963326 2.654319 17 H 4.368760 2.788296 5.890790 5.066072 3.118372 18 H 4.834185 1.768148 4.731675 2.418328 1.103320 19 O 4.925434 3.578205 5.494432 4.088863 2.654406 11 12 13 14 15 11 C 0.000000 12 H 2.722049 0.000000 13 H 4.669785 2.481015 0.000000 14 H 1.109620 2.437550 4.738554 0.000000 15 S 2.741287 4.915963 6.115136 3.508786 0.000000 16 O 1.436424 3.961107 5.746714 2.006997 1.674878 17 H 1.110011 3.302262 5.226505 1.810231 3.294226 18 H 3.968370 5.548166 5.903305 5.002357 2.445704 19 O 3.486445 5.001571 5.863009 4.023613 1.458068 16 17 18 19 16 O 0.000000 17 H 2.034230 0.000000 18 H 3.640467 4.205061 0.000000 19 O 2.617468 4.320968 2.954363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335740 0.8048904 0.6714133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0520935234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767850781942E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255790 0.000113914 0.000335504 2 6 -0.000180759 0.000058544 0.000138511 3 6 -0.000070041 -0.000122552 -0.000154764 4 6 0.000028496 -0.000134419 -0.000249132 5 6 -0.000065503 -0.000123894 -0.000141169 6 6 -0.000149351 0.000062302 0.000170571 7 1 -0.000011809 -0.000044077 -0.000016951 8 1 -0.000011577 0.000038071 0.000052705 9 1 -0.000018076 0.000013791 0.000020226 10 6 -0.000054294 -0.000229795 -0.000198213 11 6 0.000058474 -0.000045838 -0.000396197 12 1 -0.000001298 -0.000019819 -0.000020071 13 1 -0.000010676 0.000011679 0.000026619 14 1 0.000046643 -0.000112996 -0.000003279 15 16 0.000287874 -0.000011690 0.000194249 16 8 0.000053328 0.000096232 0.000620210 17 1 -0.000028941 -0.000014053 -0.000159268 18 1 -0.000007488 -0.000011554 -0.000039452 19 8 0.000390786 0.000476155 -0.000180098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620210 RMS 0.000172970 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069120945 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35476 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776531 -1.090235 0.009178 2 6 0 -1.556505 -1.397862 0.613543 3 6 0 -0.529406 -0.442417 0.650250 4 6 0 -0.731973 0.824947 0.068455 5 6 0 -1.960226 1.123055 -0.537002 6 6 0 -2.980539 0.170278 -0.563738 7 1 0 0.981336 -0.185643 2.166150 8 1 0 -3.569850 -1.835963 -0.022075 9 1 0 -1.398460 -2.383310 1.047463 10 6 0 0.797181 -0.757169 1.238645 11 6 0 0.359469 1.852966 0.093487 12 1 0 -2.119001 2.098114 -0.996122 13 1 0 -3.931545 0.404935 -1.038209 14 1 0 0.243852 2.617413 -0.702638 15 16 0 2.066115 -0.290158 -0.009431 16 8 0 1.679144 1.333992 -0.133788 17 1 0 0.411723 2.357130 1.081238 18 1 0 0.907230 -1.822960 1.502298 19 8 0 1.761037 -1.045481 -1.218777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424915 1.403265 0.000000 4 C 2.802080 2.432664 1.409160 0.000000 5 C 2.421429 2.800316 2.430538 1.401447 0.000000 6 C 1.399551 2.423412 2.803072 2.425760 1.396259 7 H 4.426328 3.212585 2.155511 2.890855 4.203868 8 H 1.089240 2.156271 3.411494 3.891296 3.407614 9 H 2.156191 1.088289 2.163353 3.419880 3.888536 10 C 3.793935 2.518150 1.484962 2.492138 3.780405 11 C 4.301632 3.809107 2.523661 1.499565 2.512224 12 H 3.407131 3.889637 3.419306 2.162898 1.089376 13 H 2.160234 3.408692 3.891459 3.411507 2.157082 14 H 4.834879 4.593044 3.433773 2.181686 2.668052 15 S 4.908329 3.839073 2.682367 3.013109 4.299643 16 O 5.074481 4.300111 2.940755 2.472553 3.667710 17 H 4.816493 4.265281 2.984785 2.163644 3.125345 18 H 4.041830 2.653410 2.166981 3.428455 4.589124 19 O 4.701001 3.806265 3.017131 3.372027 4.360639 6 7 8 9 10 6 C 0.000000 7 H 4.824461 0.000000 8 H 2.160021 5.312738 0.000000 9 H 3.408776 3.427044 2.481620 0.000000 10 C 4.287180 1.104907 4.671636 2.738928 0.000000 11 C 3.797241 2.972974 5.390835 4.684700 2.883710 12 H 2.155402 4.982730 4.304730 4.977809 4.653058 13 H 1.088393 5.895176 2.486962 4.305910 5.375445 14 H 4.050243 4.078106 5.902546 5.546826 3.932246 15 S 5.097841 2.433274 5.844124 4.183491 1.840105 16 O 4.822006 2.843579 6.132947 4.968434 2.652242 17 H 4.358407 2.822621 5.886617 5.074414 3.142008 18 H 4.832830 1.768332 4.729496 2.416004 1.103419 19 O 4.938592 3.578405 5.520446 4.111940 2.655384 11 12 13 14 15 11 C 0.000000 12 H 2.718485 0.000000 13 H 4.668012 2.480714 0.000000 14 H 1.109758 2.436982 4.737258 0.000000 15 S 2.741571 4.918597 6.124824 3.500735 0.000000 16 O 1.436152 3.969057 5.758556 2.007691 1.674238 17 H 1.110209 3.284369 5.212207 1.810564 3.306767 18 H 3.974572 5.547522 5.901817 5.001872 2.444958 19 O 3.476698 4.998646 5.877228 3.998130 1.458116 16 17 18 19 16 O 0.000000 17 H 2.032107 0.000000 18 H 3.638540 4.230363 0.000000 19 O 2.616448 4.323018 2.955961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392729 0.8020895 0.6694508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9577675636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768762723941E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208760 0.000097234 0.000280502 2 6 -0.000147424 0.000053155 0.000113941 3 6 -0.000060371 -0.000105470 -0.000129265 4 6 0.000025728 -0.000108394 -0.000206083 5 6 -0.000060316 -0.000105140 -0.000110931 6 6 -0.000121529 0.000057128 0.000147417 7 1 -0.000010133 -0.000039956 -0.000016877 8 1 -0.000006950 0.000033693 0.000043691 9 1 -0.000014375 0.000012384 0.000016420 10 6 -0.000044819 -0.000198535 -0.000169664 11 6 0.000071239 -0.000033385 -0.000353667 12 1 -0.000001861 -0.000016966 -0.000015721 13 1 -0.000007834 0.000010365 0.000023096 14 1 0.000048224 -0.000116585 0.000013192 15 16 0.000237321 -0.000014324 0.000161119 16 8 -0.000000693 0.000093584 0.000543358 17 1 -0.000020929 -0.000023414 -0.000163497 18 1 -0.000006292 -0.000007355 -0.000035205 19 8 0.000329776 0.000411981 -0.000141826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543358 RMS 0.000148739 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086708876 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.62050 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784375 -1.086803 0.019376 2 6 0 -1.562178 -1.396745 0.617899 3 6 0 -0.530697 -0.445419 0.645513 4 6 0 -0.731391 0.820577 0.060587 5 6 0 -1.961543 1.120292 -0.540879 6 6 0 -2.985974 0.171904 -0.558381 7 1 0 0.977727 -0.199502 2.164416 8 1 0 -3.581179 -1.829076 -0.003599 9 1 0 -1.405880 -2.380953 1.055302 10 6 0 0.795550 -0.764640 1.232394 11 6 0 0.358562 1.850535 0.079815 12 1 0 -2.118793 2.094000 -1.003450 13 1 0 -3.938420 0.408553 -1.028955 14 1 0 0.249249 2.600501 -0.731037 15 16 0 2.069586 -0.290070 -0.006652 16 8 0 1.683631 1.334554 -0.119461 17 1 0 0.397357 2.372180 1.059296 18 1 0 0.904194 -1.832360 1.489147 19 8 0 1.769841 -1.034789 -1.223954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425383 1.403473 0.000000 4 C 2.802595 2.432555 1.408958 0.000000 5 C 2.421200 2.799596 2.430287 1.401735 0.000000 6 C 1.399567 2.423116 2.803361 2.426323 1.396140 7 H 4.420624 3.205655 2.154736 2.896161 4.207111 8 H 1.089217 2.156279 3.411934 3.891795 3.407443 9 H 2.155972 1.088308 2.163369 3.419677 3.887836 10 C 3.793556 2.517149 1.485013 2.493511 3.781405 11 C 4.302286 3.810985 2.526302 1.499728 2.510259 12 H 3.406858 3.888946 3.419032 2.163022 1.089407 13 H 2.160302 3.408484 3.891746 3.412023 2.157044 14 H 4.833447 4.591174 3.432322 2.180929 2.667354 15 S 4.918984 3.847662 2.685317 3.013890 4.304012 16 O 5.083830 4.305691 2.942234 2.475667 3.675703 17 H 4.813462 4.270762 2.995223 2.163091 3.113228 18 H 4.040003 2.651758 2.166619 3.428411 4.588203 19 O 4.721171 3.824367 3.022373 3.368767 4.362819 6 7 8 9 10 6 C 0.000000 7 H 4.823121 0.000000 8 H 2.160086 5.304661 0.000000 9 H 3.408482 3.416203 2.481485 0.000000 10 C 4.287647 1.105095 4.670809 2.736809 0.000000 11 C 3.796185 2.988575 5.391480 4.687251 2.891114 12 H 2.155121 4.988383 4.304510 4.977139 4.654484 13 H 1.088392 5.893713 2.487159 4.305720 5.375924 14 H 4.049020 4.093208 5.901059 5.544848 3.934169 15 S 5.106517 2.431850 5.856594 4.192661 1.839462 16 O 4.832145 2.840374 6.143306 4.972941 2.650060 17 H 4.347990 2.858613 5.882945 5.083694 3.166727 18 H 4.831444 1.768508 4.727248 2.413632 1.103518 19 O 4.951451 3.578575 5.545590 4.134292 2.656288 11 12 13 14 15 11 C 0.000000 12 H 2.714779 0.000000 13 H 4.666127 2.480409 0.000000 14 H 1.109901 2.436877 4.736028 0.000000 15 S 2.741764 4.921373 6.134274 3.491957 0.000000 16 O 1.435881 3.977012 5.769933 2.008507 1.673646 17 H 1.110406 3.265473 5.197652 1.810901 3.319664 18 H 3.980911 5.546873 5.900292 5.000843 2.444220 19 O 3.466499 4.995940 5.891138 3.971209 1.458176 16 17 18 19 16 O 0.000000 17 H 2.029936 0.000000 18 H 3.636549 4.256737 0.000000 19 O 2.615554 4.324856 2.957428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449118 0.7994106 0.6675534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8681261208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769542613345E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167939 0.000081464 0.000232275 2 6 -0.000118353 0.000047446 0.000091863 3 6 -0.000051127 -0.000090020 -0.000107282 4 6 0.000024076 -0.000084214 -0.000169183 5 6 -0.000054739 -0.000088424 -0.000084945 6 6 -0.000097751 0.000052121 0.000126999 7 1 -0.000008712 -0.000035930 -0.000016726 8 1 -0.000003328 0.000029356 0.000035827 9 1 -0.000011181 0.000010887 0.000013067 10 6 -0.000036631 -0.000169710 -0.000143500 11 6 0.000084288 -0.000021183 -0.000314916 12 1 -0.000002256 -0.000014294 -0.000012018 13 1 -0.000005377 0.000009143 0.000020089 14 1 0.000050194 -0.000121797 0.000031034 15 16 0.000193447 -0.000016904 0.000132577 16 8 -0.000049324 0.000093880 0.000474974 17 1 -0.000013165 -0.000034041 -0.000169783 18 1 -0.000005214 -0.000003642 -0.000031118 19 8 0.000273093 0.000355863 -0.000109233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474974 RMS 0.000128128 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110264556 at pt 142 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88623 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791832 -1.083448 0.029228 2 6 0 -1.567558 -1.395645 0.622044 3 6 0 -0.531904 -0.448331 0.640888 4 6 0 -0.730826 0.816317 0.052951 5 6 0 -1.962943 1.117695 -0.544341 6 6 0 -2.991260 0.173587 -0.552952 7 1 0 0.974251 -0.213492 2.162738 8 1 0 -3.591874 -1.822399 0.014116 9 1 0 -1.412864 -2.378669 1.062716 10 6 0 0.793991 -0.772119 1.226209 11 6 0 0.357821 1.848015 0.065459 12 1 0 -2.118833 2.090150 -1.010068 13 1 0 -3.945132 0.412225 -1.019615 14 1 0 0.255264 2.582252 -0.760728 15 16 0 2.072941 -0.290027 -0.003863 16 8 0 1.687788 1.335020 -0.104837 17 1 0 0.383148 2.388150 1.035535 18 1 0 0.901197 -1.841743 1.475958 19 8 0 1.778294 -1.024050 -1.228971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425856 1.403688 0.000000 4 C 2.803109 2.432440 1.408749 0.000000 5 C 2.420965 2.798868 2.430037 1.402034 0.000000 6 C 1.399587 2.422815 2.803653 2.426887 1.396012 7 H 4.414983 3.198753 2.153991 2.901550 4.210397 8 H 1.089193 2.156281 3.412377 3.892290 3.407263 9 H 2.155748 1.088328 2.163385 3.419464 3.887130 10 C 3.793127 2.516091 1.485071 2.494940 3.782450 11 C 4.302918 3.812899 2.529018 1.499903 2.508220 12 H 3.406581 3.888247 3.418755 2.163151 1.089437 13 H 2.160372 3.408268 3.892037 3.412543 2.156999 14 H 4.831789 4.588944 3.430539 2.180132 2.666869 15 S 4.929162 3.855825 2.688119 3.014687 4.308383 16 O 5.092540 4.310704 2.943379 2.478638 3.683508 17 H 4.810941 4.277071 3.006442 2.162654 3.100679 18 H 4.038131 2.650080 2.166268 3.428372 4.587285 19 O 4.740532 3.841753 3.027349 3.365406 4.364933 6 7 8 9 10 6 C 0.000000 7 H 4.821834 0.000000 8 H 2.160154 5.296664 0.000000 9 H 3.408186 3.405343 2.481346 0.000000 10 C 4.288111 1.105281 4.669910 2.734583 0.000000 11 C 3.795060 3.004725 5.392092 4.689851 2.898738 12 H 2.154831 4.994060 4.304282 4.976462 4.655970 13 H 1.088390 5.892301 2.487355 4.305527 5.376400 14 H 4.047809 4.108501 5.899305 5.542413 3.935727 15 S 5.114936 2.430460 5.868442 4.201292 1.838805 16 O 4.841821 2.837062 6.152908 4.976817 2.647752 17 H 4.337535 2.896296 5.879866 5.094013 3.192561 18 H 4.830037 1.768673 4.724938 2.411211 1.103614 19 O 4.963868 3.578712 5.569679 4.155756 2.657109 11 12 13 14 15 11 C 0.000000 12 H 2.710941 0.000000 13 H 4.664148 2.480099 0.000000 14 H 1.110049 2.437349 4.734909 0.000000 15 S 2.741836 4.924293 6.143461 3.482354 0.000000 16 O 1.435611 3.984976 5.780844 2.009455 1.673116 17 H 1.110601 3.245490 5.182850 1.811240 3.332924 18 H 3.987365 5.546232 5.898742 4.999173 2.443497 19 O 3.455727 4.993372 5.904601 3.942625 1.458251 16 17 18 19 16 O 0.000000 17 H 2.027713 0.000000 18 H 3.634483 4.284197 0.000000 19 O 2.614781 4.326376 2.958811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504850 0.7968693 0.6657340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7842038448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770208078095E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133692 0.000067321 0.000191368 2 6 -0.000094076 0.000041879 0.000073157 3 6 -0.000042633 -0.000076394 -0.000088635 4 6 0.000023455 -0.000062191 -0.000138296 5 6 -0.000048782 -0.000073959 -0.000063554 6 6 -0.000077850 0.000047377 0.000109051 7 1 -0.000007508 -0.000032163 -0.000016486 8 1 -0.000000694 0.000025246 0.000029194 9 1 -0.000008563 0.000009418 0.000010277 10 6 -0.000029740 -0.000144182 -0.000120448 11 6 0.000097160 -0.000009500 -0.000279851 12 1 -0.000002449 -0.000011891 -0.000009000 13 1 -0.000003311 0.000008019 0.000017503 14 1 0.000052399 -0.000128342 0.000050235 15 16 0.000156377 -0.000019043 0.000108211 16 8 -0.000093187 0.000096729 0.000414700 17 1 -0.000005611 -0.000046003 -0.000177799 18 1 -0.000004267 -0.000000521 -0.000027392 19 8 0.000222972 0.000308200 -0.000082236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414700 RMS 0.000111462 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140726032 at pt 188 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.15196 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798878 -1.080198 0.038700 2 6 0 -1.572625 -1.394575 0.625962 3 6 0 -0.533015 -0.451145 0.636391 4 6 0 -0.730266 0.812178 0.045562 5 6 0 -1.964410 1.115274 -0.547377 6 6 0 -2.996375 0.175317 -0.547463 7 1 0 0.970911 -0.227533 2.161126 8 1 0 -3.601906 -1.815981 0.031007 9 1 0 -1.419388 -2.376481 1.069678 10 6 0 0.792511 -0.779570 1.220126 11 6 0 0.357281 1.845375 0.050411 12 1 0 -2.119105 2.086584 -1.015952 13 1 0 -3.951656 0.415935 -1.010204 14 1 0 0.261962 2.562555 -0.791678 15 16 0 2.076170 -0.290036 -0.001064 16 8 0 1.691605 1.335394 -0.089916 17 1 0 0.369166 2.405008 1.009853 18 1 0 0.898252 -1.851061 1.462818 19 8 0 1.786305 -1.013243 -1.233830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.426330 1.403908 0.000000 4 C 2.803621 2.432322 1.408535 0.000000 5 C 2.420727 2.798135 2.429787 1.402339 0.000000 6 C 1.399611 2.422509 2.803945 2.427451 1.395876 7 H 4.409426 3.191910 2.153280 2.906994 4.213695 8 H 1.089169 2.156278 3.412822 3.892781 3.407077 9 H 2.155518 1.088350 2.163403 3.419246 3.886421 10 C 3.792654 2.514982 1.485136 2.496420 3.783532 11 C 4.303540 3.814849 2.531799 1.500093 2.506122 12 H 3.406301 3.887543 3.418478 2.163284 1.089466 13 H 2.160443 3.408046 3.892327 3.413064 2.156950 14 H 4.829898 4.586315 3.428376 2.179291 2.666652 15 S 4.938829 3.863532 2.690753 3.015483 4.312730 16 O 5.100595 4.315137 2.944177 2.481445 3.691093 17 H 4.808981 4.284244 3.018446 2.162340 3.087710 18 H 4.036225 2.648384 2.165934 3.428341 4.586377 19 O 4.758962 3.858322 3.031983 3.361865 4.366882 6 7 8 9 10 6 C 0.000000 7 H 4.820591 0.000000 8 H 2.160223 5.288783 0.000000 9 H 3.407889 3.394519 2.481206 0.000000 10 C 4.288571 1.105465 4.668946 2.732262 0.000000 11 C 3.793884 3.021359 5.392686 4.692497 2.906544 12 H 2.154536 4.999716 4.304048 4.975782 4.657509 13 H 1.088388 5.890930 2.487548 4.305332 5.376870 14 H 4.046641 4.123864 5.897276 5.539464 3.936831 15 S 5.123068 2.429109 5.879633 4.209355 1.838132 16 O 4.851008 2.833608 6.161740 4.980055 2.645308 17 H 4.327079 2.935609 5.877439 5.105403 3.219467 18 H 4.828618 1.768828 4.722577 2.408750 1.103708 19 O 4.975721 3.578817 5.592585 4.176246 2.657843 11 12 13 14 15 11 C 0.000000 12 H 2.706991 0.000000 13 H 4.662097 2.479787 0.000000 14 H 1.110201 2.438509 4.733953 0.000000 15 S 2.741754 4.927338 6.152354 3.471844 0.000000 16 O 1.435337 3.992911 5.791263 2.010541 1.672665 17 H 1.110791 3.224402 5.167837 1.811581 3.346502 18 H 3.993893 5.545610 5.897179 4.996761 2.442793 19 O 3.444282 4.990854 5.917496 3.912218 1.458342 16 17 18 19 16 O 0.000000 17 H 2.025440 0.000000 18 H 3.632339 4.312682 0.000000 19 O 2.614116 4.327451 2.960150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559857 0.7944770 0.6640041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7068794530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770777383356E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106182 0.000055445 0.000157947 2 6 -0.000074663 0.000036848 0.000058264 3 6 -0.000035221 -0.000064901 -0.000073242 4 6 0.000023661 -0.000042543 -0.000113328 5 6 -0.000042629 -0.000061819 -0.000046731 6 6 -0.000061770 0.000042973 0.000093625 7 1 -0.000006533 -0.000028816 -0.000016206 8 1 0.000001043 0.000021538 0.000023809 9 1 -0.000006527 0.000008085 0.000008076 10 6 -0.000024150 -0.000122645 -0.000101014 11 6 0.000109195 0.000001279 -0.000248700 12 1 -0.000002450 -0.000009828 -0.000006656 13 1 -0.000001646 0.000007011 0.000015296 14 1 0.000054596 -0.000135637 0.000070389 15 16 0.000126278 -0.000020339 0.000088034 16 8 -0.000132277 0.000101495 0.000362243 17 1 0.000001703 -0.000059085 -0.000186902 18 1 -0.000003464 0.000001973 -0.000024123 19 8 0.000181038 0.000268967 -0.000060781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362243 RMS 0.000098905 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177867682 at pt 186 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41768 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805514 -1.077060 0.047784 2 6 0 -1.577382 -1.393540 0.629664 3 6 0 -0.534030 -0.453862 0.632035 4 6 0 -0.729705 0.808163 0.038431 5 6 0 -1.965918 1.113032 -0.550000 6 6 0 -3.001300 0.177086 -0.541938 7 1 0 0.967708 -0.241576 2.159586 8 1 0 -3.611288 -1.809838 0.047061 9 1 0 -1.425467 -2.374395 1.076206 10 6 0 0.791115 -0.786972 1.214169 11 6 0 0.356972 1.842580 0.034708 12 1 0 -2.119572 2.083306 -1.021123 13 1 0 -3.957968 0.419673 -1.000766 14 1 0 0.269381 2.541354 -0.823738 15 16 0 2.079270 -0.290095 0.001743 16 8 0 1.695056 1.335686 -0.074732 17 1 0 0.355496 2.422626 0.982234 18 1 0 0.895369 -1.860281 1.449778 19 8 0 1.793831 -1.002348 -1.238539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.426801 1.404131 0.000000 4 C 2.804128 2.432202 1.408319 0.000000 5 C 2.420490 2.797404 2.429541 1.402647 0.000000 6 C 1.399638 2.422201 2.804235 2.428010 1.395735 7 H 4.403969 3.185148 2.152602 2.912467 4.216987 8 H 1.089144 2.156270 3.413265 3.893266 3.406889 9 H 2.155286 1.088372 2.163421 3.419025 3.885714 10 C 3.792142 2.513831 1.485210 2.497941 3.784645 11 C 4.304159 3.816827 2.534626 1.500300 2.503985 12 H 3.406023 3.886840 3.418201 2.163417 1.089495 13 H 2.160513 3.407819 3.892616 3.413581 2.156896 14 H 4.827779 4.583263 3.425794 2.178408 2.666758 15 S 4.947984 3.870785 2.693218 3.016265 4.317028 16 O 5.107983 4.318993 2.944627 2.484060 3.698404 17 H 4.807596 4.292254 3.031184 2.162156 3.074369 18 H 4.034298 2.646684 2.165617 3.428318 4.585485 19 O 4.776419 3.874053 3.036251 3.358101 4.368596 6 7 8 9 10 6 C 0.000000 7 H 4.819392 0.000000 8 H 2.160294 5.281043 0.000000 9 H 3.407593 3.383772 2.481064 0.000000 10 C 4.289025 1.105647 4.667927 2.729868 0.000000 11 C 3.792675 3.038389 5.393273 4.695176 2.914473 12 H 2.154238 5.005326 4.303813 4.975105 4.659091 13 H 1.088387 5.889598 2.487739 4.305135 5.377334 14 H 4.045557 4.139152 5.894977 5.535962 3.937388 15 S 5.130891 2.427799 5.890171 4.216866 1.837446 16 O 4.859671 2.830012 6.169801 4.982672 2.642736 17 H 4.316669 2.976395 5.875685 5.117818 3.247318 18 H 4.827197 1.768974 4.720182 2.406273 1.103799 19 O 4.986943 3.578898 5.614278 4.195764 2.658497 11 12 13 14 15 11 C 0.000000 12 H 2.702961 0.000000 13 H 4.659998 2.479474 0.000000 14 H 1.110354 2.440464 4.733218 0.000000 15 S 2.741477 4.930472 6.160928 3.460378 0.000000 16 O 1.435056 4.000747 5.801147 2.011764 1.672313 17 H 1.110974 3.202271 5.152678 1.811919 3.360299 18 H 4.000434 5.545007 5.895612 4.993508 2.442112 19 O 3.432104 4.988312 5.929745 3.879927 1.458452 16 17 18 19 16 O 0.000000 17 H 2.023125 0.000000 18 H 3.630129 4.342044 0.000000 19 O 2.613544 4.327943 2.961474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614107 0.7922366 0.6623711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6366686197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771268862079E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085028 0.000046008 0.000131914 2 6 -0.000060048 0.000032539 0.000047020 3 6 -0.000029013 -0.000055474 -0.000061067 4 6 0.000024541 -0.000025697 -0.000093962 5 6 -0.000036882 -0.000052003 -0.000034086 6 6 -0.000049310 0.000039267 0.000080866 7 1 -0.000005771 -0.000026006 -0.000015941 8 1 0.000002040 0.000018378 0.000019624 9 1 -0.000005033 0.000006958 0.000006431 10 6 -0.000019806 -0.000105440 -0.000085516 11 6 0.000119726 0.000010787 -0.000222050 12 1 -0.000002311 -0.000008138 -0.000004908 13 1 -0.000000397 0.000006152 0.000013468 14 1 0.000056504 -0.000142857 0.000090648 15 16 0.000102943 -0.000020823 0.000072008 16 8 -0.000166216 0.000107269 0.000317362 17 1 0.000008681 -0.000072777 -0.000196134 18 1 -0.000002818 0.000003872 -0.000021446 19 8 0.000148198 0.000237986 -0.000044231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317362 RMS 0.000090279 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219644956 at pt 276 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68341 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811767 -1.074025 0.056497 2 6 0 -1.581857 -1.392538 0.633175 3 6 0 -0.534957 -0.456491 0.627825 4 6 0 -0.729143 0.804268 0.031561 5 6 0 -1.967447 1.110967 -0.552238 6 6 0 -3.006032 0.178893 -0.536398 7 1 0 0.964635 -0.255607 2.158114 8 1 0 -3.620072 -1.803951 0.062321 9 1 0 -1.431152 -2.372405 1.082346 10 6 0 0.789798 -0.794319 1.208337 11 6 0 0.356913 1.839584 0.018427 12 1 0 -2.120186 2.080310 -1.025634 13 1 0 -3.964054 0.423435 -0.991341 14 1 0 0.277527 2.518656 -0.856662 15 16 0 2.082248 -0.290191 0.004558 16 8 0 1.698108 1.335907 -0.059358 17 1 0 0.342231 2.440798 0.952756 18 1 0 0.892557 -1.869398 1.436841 19 8 0 1.800904 -0.991357 -1.243104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427267 1.404355 0.000000 4 C 2.804627 2.432081 1.408102 0.000000 5 C 2.420254 2.796681 2.429300 1.402954 0.000000 6 C 1.399667 2.421894 2.804521 2.428558 1.395591 7 H 4.398615 3.178470 2.151956 2.917952 4.220265 8 H 1.089119 2.156259 3.413704 3.893741 3.406699 9 H 2.155053 1.088396 2.163442 3.418803 3.885017 10 C 3.791602 2.512653 1.485294 2.499493 3.785781 11 C 4.304776 3.818816 2.537471 1.500523 2.501837 12 H 3.405749 3.886145 3.417929 2.163549 1.089522 13 H 2.160583 3.407591 3.892900 3.414090 2.156839 14 H 4.825448 4.579777 3.422766 2.177487 2.667239 15 S 4.956660 3.877627 2.695530 3.017033 4.321260 16 O 5.114702 4.322289 2.944740 2.486455 3.705377 17 H 4.806763 4.301013 3.044556 2.162099 3.060730 18 H 4.032367 2.644995 2.165320 3.428296 4.584608 19 O 4.792967 3.889016 3.040182 3.354129 4.370072 6 7 8 9 10 6 C 0.000000 7 H 4.818234 0.000000 8 H 2.160365 5.273448 0.000000 9 H 3.407301 3.373115 2.480920 0.000000 10 C 4.289472 1.105828 4.666868 2.727425 0.000000 11 C 3.791454 3.055717 5.393855 4.697866 2.922451 12 H 2.153941 5.010876 4.303578 4.974436 4.660701 13 H 1.088385 5.888306 2.487925 4.304938 5.377790 14 H 4.044603 4.154217 5.892430 5.531890 3.937314 15 S 5.138411 2.426532 5.900106 4.223886 1.836751 16 O 4.867770 2.826319 6.177099 4.984709 2.640064 17 H 4.306351 3.018422 5.874573 5.131140 3.275915 18 H 4.825781 1.769110 4.717776 2.403811 1.103887 19 O 4.997555 3.578961 5.634840 4.214403 2.659083 11 12 13 14 15 11 C 0.000000 12 H 2.698895 0.000000 13 H 4.657882 2.479166 0.000000 14 H 1.110505 2.443302 4.732769 0.000000 15 S 2.740970 4.933663 6.169185 3.447947 0.000000 16 O 1.434764 4.008391 5.810446 2.013117 1.672078 17 H 1.111145 3.179226 5.137447 1.812248 3.374172 18 H 4.006913 5.544420 5.894050 4.989331 2.441452 19 O 3.419182 4.985718 5.941361 3.845804 1.458578 16 17 18 19 16 O 0.000000 17 H 2.020782 0.000000 18 H 3.627878 4.372068 0.000000 19 O 2.613041 4.327727 2.962795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667656 0.7901404 0.6608342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5735580488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771700233673E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069695 0.000039109 0.000112576 2 6 -0.000049516 0.000029112 0.000038969 3 6 -0.000024115 -0.000048288 -0.000051914 4 6 0.000025654 -0.000011720 -0.000079900 5 6 -0.000031809 -0.000044251 -0.000024822 6 6 -0.000040296 0.000036301 0.000071035 7 1 -0.000005218 -0.000023824 -0.000015779 8 1 0.000002496 0.000015841 0.000016529 9 1 -0.000004001 0.000006058 0.000005256 10 6 -0.000016584 -0.000092575 -0.000073936 11 6 0.000128196 0.000018635 -0.000200618 12 1 -0.000002101 -0.000006808 -0.000003643 13 1 0.000000460 0.000005473 0.000012038 14 1 0.000057859 -0.000149145 0.000109948 15 16 0.000085840 -0.000020622 0.000060130 16 8 -0.000194473 0.000113050 0.000279855 17 1 0.000015180 -0.000086368 -0.000204483 18 1 -0.000002336 0.000005285 -0.000019419 19 8 0.000124458 0.000214737 -0.000031821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279855 RMS 0.000084999 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262136477 at pt 272 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.94913 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817690 -1.071068 0.064881 2 6 0 -1.586095 -1.391565 0.636523 3 6 0 -0.535816 -0.459048 0.623749 4 6 0 -0.728588 0.800482 0.024942 5 6 0 -1.968982 1.109078 -0.554127 6 6 0 -3.010585 0.180750 -0.530850 7 1 0 0.961669 -0.269652 2.156696 8 1 0 -3.628343 -1.798272 0.076872 9 1 0 -1.436513 -2.370502 1.088146 10 6 0 0.788553 -0.801622 1.202603 11 6 0 0.357106 1.836345 0.001670 12 1 0 -2.120909 2.077587 -1.029545 13 1 0 -3.969925 0.427239 -0.981945 14 1 0 0.286369 2.494523 -0.890150 15 16 0 2.085125 -0.290308 0.007388 16 8 0 1.700724 1.336066 -0.043895 17 1 0 0.329459 2.459269 0.921558 18 1 0 0.889817 -1.878424 1.423960 19 8 0 1.807628 -0.980276 -1.247525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427725 1.404577 0.000000 4 C 2.805110 2.431958 1.407888 0.000000 5 C 2.420023 2.795972 2.429069 1.403257 0.000000 6 C 1.399697 2.421591 2.804803 2.429091 1.395446 7 H 4.393349 3.171863 2.151339 2.923445 4.223526 8 H 1.089095 2.156246 3.414135 3.894201 3.406511 9 H 2.154820 1.088419 2.163463 3.418582 3.884335 10 C 3.791042 2.511460 1.485389 2.501067 3.786934 11 C 4.305389 3.820794 2.540300 1.500761 2.499703 12 H 3.405481 3.885463 3.417663 2.163677 1.089548 13 H 2.160651 3.407364 3.893181 3.414586 2.156781 14 H 4.822936 4.575864 3.419278 2.176536 2.668142 15 S 4.964926 3.884126 2.697723 3.017800 4.325433 16 O 5.120761 4.325057 2.944537 2.488603 3.711954 17 H 4.806425 4.310396 3.058426 2.162165 3.046883 18 H 4.030450 2.643337 2.165039 3.428268 4.583745 19 O 4.808765 3.903351 3.043858 3.350025 4.371382 6 7 8 9 10 6 C 0.000000 7 H 4.817112 0.000000 8 H 2.160435 5.265981 0.000000 9 H 3.407013 3.362536 2.480774 0.000000 10 C 4.289914 1.106008 4.665785 2.724959 0.000000 11 C 3.790239 3.073248 5.394432 4.700538 2.930402 12 H 2.153651 5.016368 4.303348 4.973782 4.662327 13 H 1.088383 5.887049 2.488106 4.304742 5.378239 14 H 4.043828 4.168928 5.889668 5.527246 3.936543 15 S 5.145664 2.425305 5.909526 4.230506 1.836050 16 O 4.875275 2.822611 6.183657 4.986223 2.637332 17 H 4.296164 3.061416 5.874040 5.145201 3.305021 18 H 4.824377 1.769240 4.715383 2.401400 1.103973 19 O 5.007672 3.579015 5.654460 4.232320 2.659616 11 12 13 14 15 11 C 0.000000 12 H 2.694839 0.000000 13 H 4.655778 2.478866 0.000000 14 H 1.110651 2.447091 4.732666 0.000000 15 S 2.740208 4.936890 6.177158 3.434586 0.000000 16 O 1.434456 4.015748 5.819120 2.014589 1.671972 17 H 1.111303 3.155438 5.122223 1.812564 3.387956 18 H 4.013252 5.543841 5.892499 4.984167 2.440809 19 O 3.405562 4.983116 5.952457 3.810010 1.458721 16 17 18 19 16 O 0.000000 17 H 2.018428 0.000000 18 H 3.625619 4.402498 0.000000 19 O 2.612584 4.326705 2.964098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720665 0.7881706 0.6593838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5169813625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772087951883E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059208 0.000034436 0.000099104 2 6 -0.000042468 0.000026512 0.000033410 3 6 -0.000020431 -0.000043114 -0.000045539 4 6 0.000026753 -0.000000677 -0.000070526 5 6 -0.000027787 -0.000038288 -0.000018092 6 6 -0.000034313 0.000034329 0.000064170 7 1 -0.000004864 -0.000022302 -0.000015803 8 1 0.000002590 0.000013914 0.000014364 9 1 -0.000003336 0.000005364 0.000004446 10 6 -0.000014314 -0.000083771 -0.000065977 11 6 0.000134329 0.000024512 -0.000184928 12 1 -0.000001882 -0.000005787 -0.000002739 13 1 0.000000990 0.000004990 0.000011024 14 1 0.000058504 -0.000153871 0.000127316 15 16 0.000074174 -0.000019887 0.000052313 16 8 -0.000216813 0.000118009 0.000249440 17 1 0.000021060 -0.000099159 -0.000211177 18 1 -0.000002006 0.000006345 -0.000018035 19 8 0.000109021 0.000198443 -0.000022773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249440 RMS 0.000082205 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300696529 at pt 359 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21486 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556674 -1.162919 -0.211496 2 6 0 -1.470114 -1.393667 0.560488 3 6 0 -0.531308 -0.326057 0.904026 4 6 0 -0.805965 1.011815 0.374715 5 6 0 -1.980039 1.183232 -0.479166 6 6 0 -2.820311 0.158526 -0.748038 7 1 0 1.205112 0.140970 2.102406 8 1 0 -3.261000 -1.957557 -0.457897 9 1 0 -1.256525 -2.385542 0.957932 10 6 0 0.625277 -0.610872 1.579971 11 6 0 0.070843 2.040110 0.556381 12 1 0 -2.154057 2.181317 -0.882390 13 1 0 -3.703008 0.286570 -1.370900 14 1 0 -0.006775 2.972516 0.010934 15 16 0 2.028641 -0.271017 -0.276219 16 8 0 1.741634 1.136392 -0.436742 17 1 0 0.847650 2.051200 1.313100 18 1 0 0.860310 -1.616583 1.904130 19 8 0 1.777382 -1.375405 -1.139797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352707 0.000000 3 C 2.459032 1.462589 0.000000 4 C 2.852734 2.502388 1.464756 0.000000 5 C 2.430757 2.825121 2.507987 1.461829 0.000000 6 C 1.450379 2.438150 2.864206 2.458916 1.352173 7 H 4.604922 3.448109 2.160876 2.790649 4.230368 8 H 1.090064 2.135967 3.459458 3.941778 3.392031 9 H 2.133719 1.089678 2.184107 3.476375 3.914699 10 C 3.693091 2.458206 1.369565 2.476734 3.774457 11 C 4.213416 3.763693 2.466209 1.363519 2.452084 12 H 3.434547 3.915377 3.480161 2.182979 1.090433 13 H 2.181586 3.396950 3.950985 3.459191 2.137244 14 H 4.863464 4.637556 3.457360 2.148346 2.708414 15 S 4.671702 3.768515 2.819458 3.178737 4.269139 16 O 4.879858 4.208442 3.017065 2.676610 3.722209 17 H 4.923858 4.219663 2.778528 2.166871 3.458527 18 H 4.044436 2.699248 2.145288 3.467572 4.646142 19 O 4.437447 3.665724 3.257053 3.829654 4.593611 6 7 8 9 10 6 C 0.000000 7 H 4.932482 0.000000 8 H 2.180871 5.559239 0.000000 9 H 3.439192 3.708469 2.491117 0.000000 10 C 4.228910 1.083704 4.590166 2.660369 0.000000 11 C 3.687905 2.698794 5.302008 4.637838 2.895313 12 H 2.133923 4.935183 4.305322 5.004852 4.645883 13 H 1.087890 6.014540 2.462733 4.306846 5.314799 14 H 4.050995 3.722980 5.925826 5.582783 3.962580 15 S 4.890753 2.550645 5.554974 4.097153 2.351675 16 O 4.675946 2.779567 5.882119 4.830951 2.892459 17 H 4.613507 2.097561 6.007293 4.923249 2.684641 18 H 4.871548 1.801997 4.762419 2.442863 1.082485 19 O 4.862634 3.624744 5.117537 3.824321 3.051065 11 12 13 14 15 11 C 0.000000 12 H 2.653334 0.000000 13 H 4.585985 2.495587 0.000000 14 H 1.083014 2.456591 4.773458 0.000000 15 S 3.141258 4.886343 5.861829 3.840037 0.000000 16 O 2.143488 4.057939 5.589183 2.574626 1.445317 17 H 1.084516 3.721202 5.570122 1.809559 3.051781 18 H 3.976315 5.592417 5.930571 5.039430 2.815931 19 O 4.177923 5.307800 5.731513 4.838576 1.424279 16 17 18 19 16 O 0.000000 17 H 2.167493 0.000000 18 H 3.719581 3.715118 0.000000 19 O 2.608580 4.315406 3.188209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487270 0.8073621 0.6867482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6961930470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= 0.012930 0.005898 0.008280 Rot= 0.999984 -0.005553 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553555571798E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050057 -0.000014174 -0.000110797 2 6 0.000061709 -0.000031411 0.000015172 3 6 -0.000352923 0.000120789 0.000078700 4 6 -0.000463142 -0.000011630 0.000170967 5 6 -0.000114521 0.000091194 0.000046882 6 6 -0.000066780 -0.000146661 -0.000079512 7 1 -0.000072365 -0.000053063 -0.000003737 8 1 0.000004749 -0.000004885 -0.000012885 9 1 0.000002289 -0.000008280 -0.000010761 10 6 -0.000615232 0.000087606 0.001217120 11 6 -0.000876585 0.000841389 0.000971103 12 1 -0.000020144 -0.000000545 -0.000010306 13 1 0.000004425 -0.000016243 -0.000018251 14 1 -0.000209216 0.000092881 0.000214241 15 16 0.001137688 -0.000570210 -0.001534861 16 8 0.001660547 -0.000081082 -0.000837985 17 1 -0.000147303 0.000059880 -0.000109135 18 1 -0.000089448 0.000012043 0.000136020 19 8 0.000206311 -0.000367598 -0.000121976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660547 RMS 0.000469376 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 = 0.000002822 at pt 18 Maximum DWI gradient std dev = 0.073473432 at pt 26 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556327 -1.164161 -0.212163 2 6 0 -1.470763 -1.394434 0.559753 3 6 0 -0.532317 -0.325747 0.907198 4 6 0 -0.808579 1.015324 0.377314 5 6 0 -1.983079 1.183573 -0.479315 6 6 0 -2.820748 0.158268 -0.749193 7 1 0 1.204544 0.143450 2.101602 8 1 0 -3.260328 -1.958625 -0.459839 9 1 0 -1.256251 -2.386370 0.956716 10 6 0 0.613959 -0.609664 1.593916 11 6 0 0.055036 2.048558 0.567980 12 1 0 -2.157332 2.181459 -0.883047 13 1 0 -3.702741 0.284366 -1.373561 14 1 0 -0.031666 2.986494 0.033894 15 16 0 2.033756 -0.272247 -0.283483 16 8 0 1.757721 1.132547 -0.444085 17 1 0 0.847719 2.052715 1.307461 18 1 0 0.850395 -1.614361 1.919480 19 8 0 1.779329 -1.378791 -1.140996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351787 0.000000 3 C 2.460187 1.464066 0.000000 4 C 2.855216 2.505734 1.468186 0.000000 5 C 2.431427 2.826349 2.511011 1.463411 0.000000 6 C 1.451599 2.438582 2.866150 2.460160 1.351211 7 H 4.605160 3.449587 2.159499 2.790340 4.231304 8 H 1.090016 2.135515 3.460798 3.944144 3.391925 9 H 2.133136 1.089740 2.184650 3.479603 3.915987 10 C 3.690541 2.455895 1.366066 2.478774 3.776055 11 C 4.213003 3.765942 2.469287 1.360057 2.449273 12 H 3.435470 3.916639 3.483064 2.183464 1.090477 13 H 2.182050 3.396734 3.952934 3.460641 2.136700 14 H 4.864400 4.641127 3.461828 2.146402 2.705905 15 S 4.676479 3.775182 2.829366 3.189570 4.276999 16 O 4.892817 4.220951 3.032632 2.697097 3.741314 17 H 4.923929 4.221050 2.778812 2.164411 3.458525 18 H 4.043802 2.699073 2.144092 3.470694 4.648788 19 O 4.439224 3.668227 3.263082 3.838531 4.599918 6 7 8 9 10 6 C 0.000000 7 H 4.932568 0.000000 8 H 2.181329 5.560106 0.000000 9 H 3.439907 3.710292 2.491168 0.000000 10 C 4.228130 1.083382 4.587777 2.657140 0.000000 11 C 3.684871 2.702370 5.301468 4.641031 2.903632 12 H 2.133387 4.935972 4.305346 5.006170 4.648200 13 H 1.087956 6.014820 2.462037 4.306778 5.314048 14 H 4.048588 3.726464 5.926402 5.587385 3.972763 15 S 4.895757 2.559106 5.558983 4.102652 2.377877 16 O 4.690915 2.786546 5.893760 4.840356 2.914950 17 H 4.612635 2.098399 6.007516 4.924956 2.687929 18 H 4.872506 1.802357 4.762113 2.441489 1.082271 19 O 4.865878 3.627952 5.118431 3.824966 3.070731 11 12 13 14 15 11 C 0.000000 12 H 2.649097 0.000000 13 H 4.582886 2.495567 0.000000 14 H 1.082816 2.450983 4.770662 0.000000 15 S 3.166458 4.893401 5.865618 3.871187 0.000000 16 O 2.182313 4.076830 5.603568 2.620589 1.440637 17 H 1.084064 3.720918 5.569706 1.807549 3.056671 18 H 3.984485 5.595429 5.931301 5.049884 2.838073 19 O 4.200060 5.314059 5.733521 4.869885 1.422849 16 17 18 19 16 O 0.000000 17 H 2.177780 0.000000 18 H 3.735663 3.717798 0.000000 19 O 2.606332 4.317183 3.207011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395899 0.8037417 0.6844373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3036722518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000391 0.000183 0.000272 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585275153378E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010612 -0.000095378 -0.000142030 2 6 -0.000000803 -0.000062173 -0.000034061 3 6 -0.000347385 0.000139942 0.000271975 4 6 -0.000533414 0.000216043 0.000316122 5 6 -0.000306420 0.000087265 0.000048772 6 6 -0.000084124 -0.000131689 -0.000138493 7 1 -0.000063535 -0.000022805 0.000004437 8 1 0.000008885 -0.000011002 -0.000022823 9 1 0.000003610 -0.000008997 -0.000014414 10 6 -0.001197551 0.000187053 0.001785785 11 6 -0.001667760 0.001155555 0.001450844 12 1 -0.000035860 0.000000227 -0.000007931 13 1 0.000005686 -0.000024922 -0.000028879 14 1 -0.000288881 0.000115244 0.000298992 15 16 0.001772111 -0.000644368 -0.002448309 16 8 0.002653873 -0.000390804 -0.001231160 17 1 -0.000112325 0.000059331 -0.000098218 18 1 -0.000126278 0.000025293 0.000192057 19 8 0.000330783 -0.000593816 -0.000202666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653873 RMS 0.000734433 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 = 0.000001789 at pt 14 Maximum DWI gradient std dev = 0.039706830 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555991 -1.165403 -0.213043 2 6 0 -1.471402 -1.395036 0.559091 3 6 0 -0.533747 -0.325153 0.910339 4 6 0 -0.811639 1.018656 0.380088 5 6 0 -1.986334 1.183940 -0.479147 6 6 0 -2.821289 0.157830 -0.750398 7 1 0 1.202940 0.146134 2.101888 8 1 0 -3.259368 -1.959910 -0.462155 9 1 0 -1.255851 -2.387043 0.955457 10 6 0 0.602787 -0.607996 1.607743 11 6 0 0.039725 2.056690 0.579468 12 1 0 -2.160977 2.181609 -0.883343 13 1 0 -3.702409 0.282039 -1.376480 14 1 0 -0.056930 3.000168 0.057354 15 16 0 2.039082 -0.273683 -0.290921 16 8 0 1.773931 1.129158 -0.451210 17 1 0 0.846598 2.054966 1.302922 18 1 0 0.839737 -1.611593 1.935668 19 8 0 1.781344 -1.382478 -1.142300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351020 0.000000 3 C 2.461194 1.465341 0.000000 4 C 2.857391 2.508634 1.471127 0.000000 5 C 2.432022 2.827403 2.513572 1.464757 0.000000 6 C 1.452611 2.438924 2.867782 2.461243 1.350418 7 H 4.605279 3.450730 2.158236 2.790057 4.232051 8 H 1.089971 2.135145 3.461961 3.946214 3.391857 9 H 2.132642 1.089792 2.185146 3.482408 3.917093 10 C 3.688338 2.453846 1.363114 2.480672 3.777524 11 C 4.212801 3.768068 2.472149 1.357235 2.446891 12 H 3.436252 3.917719 3.485546 2.183902 1.090513 13 H 2.182418 3.396529 3.954573 3.461891 2.136246 14 H 4.865224 4.644383 3.465934 2.144791 2.703538 15 S 4.681444 3.781990 2.839915 3.201094 4.285331 16 O 4.906114 4.233728 3.048642 2.718168 3.760767 17 H 4.924077 4.222432 2.779288 2.162246 3.458317 18 H 4.043143 2.698745 2.143055 3.473483 4.651130 19 O 4.441072 3.670865 3.269695 3.847944 4.606698 6 7 8 9 10 6 C 0.000000 7 H 4.932555 0.000000 8 H 2.181701 5.560749 0.000000 9 H 3.440482 3.711731 2.491213 0.000000 10 C 4.227483 1.083086 4.585671 2.654246 0.000000 11 C 3.682338 2.705745 5.301138 4.643991 2.911175 12 H 2.132925 4.936669 4.305350 5.007297 4.650354 13 H 1.088016 6.014978 2.461425 4.306690 5.313423 14 H 4.046360 3.730000 5.926877 5.591605 3.982183 15 S 4.901074 2.569225 5.562935 4.108081 2.404087 16 O 4.706277 2.794760 5.905638 4.849945 2.937443 17 H 4.611794 2.099754 6.007802 4.926710 2.691418 18 H 4.873286 1.802540 4.761673 2.440005 1.082076 19 O 4.869330 3.632625 5.119063 3.825480 3.090559 11 12 13 14 15 11 C 0.000000 12 H 2.645470 0.000000 13 H 4.580250 2.495509 0.000000 14 H 1.082634 2.445805 4.767979 0.000000 15 S 3.191495 4.901012 5.869581 3.902904 0.000000 16 O 2.220379 4.096083 5.618188 2.666715 1.436650 17 H 1.083712 3.720389 5.569195 1.805881 3.063489 18 H 3.991942 5.598168 5.931885 5.059685 2.861141 19 O 4.222037 5.320872 5.735592 4.901633 1.421513 16 17 18 19 16 O 0.000000 17 H 2.189532 0.000000 18 H 3.752549 3.720763 0.000000 19 O 2.604991 4.320751 3.226919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304622 0.8000185 0.6820470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9038626470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627877782279E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008292 -0.000141215 -0.000187974 2 6 -0.000033497 -0.000057360 -0.000051058 3 6 -0.000400408 0.000183125 0.000373529 4 6 -0.000631857 0.000321333 0.000415687 5 6 -0.000443150 0.000090022 0.000093149 6 6 -0.000109892 -0.000149315 -0.000177890 7 1 -0.000070895 -0.000003393 0.000018931 8 1 0.000014666 -0.000016811 -0.000032517 9 1 0.000005981 -0.000007857 -0.000017156 10 6 -0.001493655 0.000303297 0.002087217 11 6 -0.002031578 0.001286389 0.001705632 12 1 -0.000049127 0.000000976 -0.000002186 13 1 0.000006967 -0.000031092 -0.000037566 14 1 -0.000333060 0.000126403 0.000346744 15 16 0.002190209 -0.000767382 -0.003007432 16 8 0.003222829 -0.000469739 -0.001407510 17 1 -0.000110368 0.000065026 -0.000081761 18 1 -0.000153211 0.000040123 0.000229993 19 8 0.000411754 -0.000772531 -0.000267832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222829 RMS 0.000887915 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 = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022563929 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79705 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555641 -1.166677 -0.214177 2 6 0 -1.472046 -1.395462 0.558501 3 6 0 -0.535620 -0.324251 0.913494 4 6 0 -0.815187 1.021853 0.383060 5 6 0 -1.989896 1.184340 -0.478609 6 6 0 -2.821966 0.157206 -0.751659 7 1 0 1.200284 0.149238 2.103187 8 1 0 -3.258045 -1.961465 -0.464940 9 1 0 -1.255314 -2.387538 0.954172 10 6 0 0.591763 -0.605759 1.621393 11 6 0 0.024942 2.064422 0.590820 12 1 0 -2.165149 2.181807 -0.883117 13 1 0 -3.702054 0.279569 -1.379647 14 1 0 -0.082093 3.013299 0.080982 15 16 0 2.044620 -0.275328 -0.298550 16 8 0 1.790318 1.126187 -0.458040 17 1 0 0.844262 2.057770 1.299642 18 1 0 0.828505 -1.608144 1.952554 19 8 0 1.783448 -1.386476 -1.143727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350390 0.000000 3 C 2.462074 1.466427 0.000000 4 C 2.859289 2.511106 1.473606 0.000000 5 C 2.432544 2.828276 2.515694 1.465884 0.000000 6 C 1.453438 2.439176 2.869130 2.462186 1.349777 7 H 4.605300 3.451594 2.157064 2.789699 4.232536 8 H 1.089928 2.134850 3.462969 3.948018 3.391826 9 H 2.132227 1.089837 2.185582 3.484800 3.918008 10 C 3.686476 2.452077 1.360647 2.482358 3.778813 11 C 4.212770 3.769988 2.474693 1.354965 2.444953 12 H 3.436903 3.918610 3.487621 2.184283 1.090541 13 H 2.182706 3.396333 3.955932 3.462964 2.135875 14 H 4.865980 4.647275 3.469582 2.143486 2.701471 15 S 4.686579 3.788955 2.851154 3.213374 4.294226 16 O 4.919762 4.246774 3.065104 2.739889 3.780717 17 H 4.924231 4.223669 2.779785 2.160329 3.457964 18 H 4.042532 2.698361 2.142164 3.475906 4.653161 19 O 4.442980 3.673677 3.276973 3.857983 4.614066 6 7 8 9 10 6 C 0.000000 7 H 4.932413 0.000000 8 H 2.182004 5.561209 0.000000 9 H 3.440927 3.712873 2.491255 0.000000 10 C 4.226941 1.082794 4.583858 2.651719 0.000000 11 C 3.680299 2.708618 5.300981 4.646614 2.917744 12 H 2.132532 4.937154 4.305345 5.008227 4.652274 13 H 1.088070 6.014984 2.460907 4.306588 5.312900 14 H 4.044435 3.733182 5.927308 5.595350 3.990555 15 S 4.906735 2.580988 5.566777 4.113430 2.430259 16 O 4.722107 2.804006 5.917738 4.859679 2.959765 17 H 4.610987 2.101173 6.008072 4.928319 2.694747 18 H 4.873927 1.802582 4.761198 2.438549 1.081892 19 O 4.873039 3.638811 5.119377 3.825882 3.110550 11 12 13 14 15 11 C 0.000000 12 H 2.642493 0.000000 13 H 4.578093 2.495421 0.000000 14 H 1.082478 2.441309 4.765589 0.000000 15 S 3.216288 4.909317 5.873751 3.934721 0.000000 16 O 2.257641 4.115913 5.633140 2.712500 1.433302 17 H 1.083402 3.719729 5.568625 1.804523 3.072202 18 H 3.998471 5.600600 5.932367 5.068501 2.884926 19 O 4.243783 5.328412 5.737778 4.933374 1.420276 16 17 18 19 16 O 0.000000 17 H 2.202796 0.000000 18 H 3.769962 3.723636 0.000000 19 O 2.604552 4.326078 3.247769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214012 0.7961863 0.6795736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4979600281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675988185554E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025906 -0.000170707 -0.000232633 2 6 -0.000054321 -0.000038131 -0.000054923 3 6 -0.000451565 0.000226240 0.000434671 4 6 -0.000711399 0.000375620 0.000482997 5 6 -0.000546596 0.000091411 0.000148532 6 6 -0.000133614 -0.000166617 -0.000200721 7 1 -0.000078511 0.000013714 0.000033559 8 1 0.000020904 -0.000021735 -0.000041134 9 1 0.000008204 -0.000005449 -0.000018163 10 6 -0.001622908 0.000414861 0.002183829 11 6 -0.002163466 0.001291110 0.001794787 12 1 -0.000060216 0.000002025 0.000005908 13 1 0.000007447 -0.000034832 -0.000042963 14 1 -0.000345246 0.000122621 0.000362622 15 16 0.002422082 -0.000856318 -0.003293793 16 8 0.003500692 -0.000481422 -0.001437701 17 1 -0.000110117 0.000068496 -0.000058613 18 1 -0.000167111 0.000053556 0.000247765 19 8 0.000459837 -0.000884443 -0.000314025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500692 RMS 0.000959395 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015863540 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06276 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555241 -1.168000 -0.215578 2 6 0 -1.472699 -1.395717 0.557981 3 6 0 -0.537915 -0.323047 0.916711 4 6 0 -0.819223 1.024964 0.386244 5 6 0 -1.993811 1.184783 -0.477696 6 6 0 -2.822784 0.156421 -0.752967 7 1 0 1.196690 0.152846 2.105341 8 1 0 -3.256320 -1.963300 -0.468237 9 1 0 -1.254649 -2.387849 0.952894 10 6 0 0.580894 -0.602941 1.634791 11 6 0 0.010631 2.071742 0.602003 12 1 0 -2.169924 2.182086 -0.882293 13 1 0 -3.701716 0.276960 -1.383008 14 1 0 -0.106790 3.025713 0.104402 15 16 0 2.050352 -0.277163 -0.306332 16 8 0 1.806905 1.123512 -0.464559 17 1 0 0.840833 2.060965 1.297582 18 1 0 0.816934 -1.604013 1.969840 19 8 0 1.785643 -1.390723 -1.145281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349869 0.000000 3 C 2.462850 1.467354 0.000000 4 C 2.860950 2.513209 1.475690 0.000000 5 C 2.433002 2.828987 2.517450 1.466831 0.000000 6 C 1.454117 2.439353 2.870250 2.463011 1.349258 7 H 4.605247 3.452248 2.155963 2.789228 4.232763 8 H 1.089886 2.134614 3.463847 3.949595 3.391821 9 H 2.131877 1.089875 2.185960 3.486829 3.918756 10 C 3.684903 2.450564 1.358571 2.483802 3.779904 11 C 4.212845 3.771668 2.476884 1.353128 2.443406 12 H 3.437448 3.919334 3.489348 2.184607 1.090562 13 H 2.182935 3.396145 3.957063 3.463889 2.135573 14 H 4.866675 4.649783 3.472738 2.142427 2.699761 15 S 4.691835 3.796062 2.863052 3.226400 4.303709 16 O 4.933694 4.260035 3.081983 2.762268 3.801233 17 H 4.924346 4.224700 2.780202 2.158616 3.457530 18 H 4.041995 2.697990 2.141395 3.477974 4.654901 19 O 4.444910 3.676672 3.284915 3.868648 4.622032 6 7 8 9 10 6 C 0.000000 7 H 4.932151 0.000000 8 H 2.182256 5.561536 0.000000 9 H 3.441267 3.713803 2.491293 0.000000 10 C 4.226469 1.082514 4.582305 2.649547 0.000000 11 C 3.678673 2.710890 5.300938 4.648871 2.923316 12 H 2.132198 4.937394 4.305337 5.008985 4.653932 13 H 1.088119 6.014846 2.460477 4.306481 5.312447 14 H 4.042838 3.735798 5.927707 5.598586 3.997766 15 S 4.912731 2.594188 5.570461 4.118697 2.456297 16 O 4.738402 2.814061 5.929981 4.869490 2.981780 17 H 4.610220 2.102386 6.008285 4.929685 2.697716 18 H 4.874459 1.802535 4.760746 2.437218 1.081720 19 O 4.877003 3.646370 5.119338 3.826221 3.130626 11 12 13 14 15 11 C 0.000000 12 H 2.640100 0.000000 13 H 4.576356 2.495317 0.000000 14 H 1.082338 2.437579 4.763562 0.000000 15 S 3.240816 4.918370 5.878143 3.966227 0.000000 16 O 2.294187 4.136453 5.648460 2.757592 1.430452 17 H 1.083135 3.719029 5.568033 1.803443 3.082583 18 H 4.004033 5.602724 5.932777 5.076169 2.909090 19 O 4.265248 5.336725 5.740103 4.964667 1.419127 16 17 18 19 16 O 0.000000 17 H 2.217488 0.000000 18 H 3.787576 3.726200 0.000000 19 O 2.604844 4.332943 3.269230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124747 0.7922559 0.6770241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0884917534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725992571108E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044083 -0.000188823 -0.000272729 2 6 -0.000066534 -0.000014009 -0.000050884 3 6 -0.000495645 0.000264225 0.000469372 4 6 -0.000771820 0.000397536 0.000525294 5 6 -0.000623552 0.000092943 0.000204411 6 6 -0.000154294 -0.000179793 -0.000210308 7 1 -0.000084674 0.000028065 0.000045484 8 1 0.000027096 -0.000025601 -0.000048517 9 1 0.000010016 -0.000002609 -0.000017863 10 6 -0.001640103 0.000510294 0.002146762 11 6 -0.002151228 0.001223368 0.001776198 12 1 -0.000069448 0.000003341 0.000014971 13 1 0.000007067 -0.000036713 -0.000045390 14 1 -0.000335464 0.000111324 0.000355048 15 16 0.002518167 -0.000914272 -0.003380367 16 8 0.003583347 -0.000465204 -0.001380373 17 1 -0.000110609 0.000069255 -0.000034771 18 1 -0.000170087 0.000064452 0.000249725 19 8 0.000483682 -0.000937780 -0.000346062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583347 RMS 0.000975571 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= -0.0002766142 Current lowest Hessian eigenvalue = 0.0000117352 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012438268 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32848 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554758 -1.169384 -0.217259 2 6 0 -1.473364 -1.395812 0.557530 3 6 0 -0.540621 -0.321550 0.920033 4 6 0 -0.823750 1.028028 0.389652 5 6 0 -1.998120 1.185281 -0.476405 6 6 0 -2.823752 0.155494 -0.754312 7 1 0 1.192261 0.157014 2.108212 8 1 0 -3.254150 -1.965421 -0.472091 9 1 0 -1.253862 -2.387977 0.951647 10 6 0 0.570193 -0.599548 1.647872 11 6 0 -0.003257 2.078657 0.612980 12 1 0 -2.175373 2.182477 -0.880804 13 1 0 -3.701439 0.274218 -1.386506 14 1 0 -0.130738 3.037311 0.127277 15 16 0 2.056262 -0.279180 -0.314223 16 8 0 1.823714 1.121030 -0.470763 17 1 0 0.836408 2.064432 1.296683 18 1 0 0.805244 -1.599222 1.987241 19 8 0 1.787930 -1.395156 -1.146976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349437 0.000000 3 C 2.463534 1.468147 0.000000 4 C 2.862403 2.514992 1.477440 0.000000 5 C 2.433403 2.829564 2.518904 1.467627 0.000000 6 C 1.454678 2.439473 2.871182 2.463732 1.348837 7 H 4.605138 3.452744 2.154919 2.788622 4.232742 8 H 1.089846 2.134426 3.464615 3.950973 3.391836 9 H 2.131581 1.089908 2.186283 3.488542 3.919365 10 C 3.683578 2.449287 1.356813 2.484995 3.780793 11 C 4.212983 3.773093 2.478717 1.351631 2.442204 12 H 3.437907 3.919921 3.490785 2.184879 1.090577 13 H 2.183118 3.395967 3.958008 3.464687 2.135325 14 H 4.867326 4.651918 3.475401 2.141570 2.698437 15 S 4.697166 3.803298 2.875584 3.240170 4.313811 16 O 4.947856 4.273477 3.099263 2.785324 3.822378 17 H 4.924387 4.225480 2.780465 2.157072 3.457064 18 H 4.041558 2.697685 2.140732 3.479706 4.656378 19 O 4.446829 3.679861 3.293525 3.879939 4.630604 6 7 8 9 10 6 C 0.000000 7 H 4.931775 0.000000 8 H 2.182470 5.561768 0.000000 9 H 3.441525 3.714585 2.491332 0.000000 10 C 4.226043 1.082251 4.580988 2.647713 0.000000 11 C 3.677395 2.712507 5.300967 4.650756 2.927906 12 H 2.131914 4.937376 4.305330 5.009602 4.655320 13 H 1.088163 6.014573 2.460124 4.306376 5.312039 14 H 4.041583 3.737718 5.928092 5.601316 4.003780 15 S 4.919060 2.608631 5.573940 4.123878 2.482106 16 O 4.755166 2.824743 5.942297 4.879330 3.003384 17 H 4.609489 2.103201 6.008406 4.930743 2.700184 18 H 4.874910 1.802438 4.760367 2.436084 1.081558 19 O 4.881221 3.655175 5.118910 3.826540 3.150722 11 12 13 14 15 11 C 0.000000 12 H 2.638230 0.000000 13 H 4.574985 2.495208 0.000000 14 H 1.082209 2.434646 4.761945 0.000000 15 S 3.265075 4.928236 5.882785 3.997125 0.000000 16 O 2.330100 4.157824 5.664185 2.801725 1.427996 17 H 1.082907 3.718361 5.567442 1.802602 3.094443 18 H 4.008624 5.604553 5.933139 5.082614 2.933307 19 O 4.286394 5.345847 5.742591 4.995175 1.418056 16 17 18 19 16 O 0.000000 17 H 2.233527 0.000000 18 H 3.805107 3.728298 0.000000 19 O 2.605713 4.341153 3.290992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037325 0.7882364 0.6744022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6772682418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775541854830E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063072 -0.000198890 -0.000305883 2 6 -0.000072753 0.000009505 -0.000042878 3 6 -0.000528994 0.000293933 0.000486631 4 6 -0.000812826 0.000400328 0.000548168 5 6 -0.000679142 0.000094692 0.000254584 6 6 -0.000171284 -0.000186992 -0.000209293 7 1 -0.000088401 0.000039667 0.000053879 8 1 0.000032893 -0.000028327 -0.000054535 9 1 0.000011360 0.000000179 -0.000016712 10 6 -0.001585916 0.000583295 0.002026602 11 6 -0.002055660 0.001119046 0.001688816 12 1 -0.000076931 0.000004752 0.000023971 13 1 0.000005950 -0.000037185 -0.000045334 14 1 -0.000312173 0.000097229 0.000331636 15 16 0.002518538 -0.000945502 -0.003322922 16 8 0.003537542 -0.000442489 -0.001275323 17 1 -0.000109996 0.000067594 -0.000013081 18 1 -0.000164667 0.000072164 0.000240039 19 8 0.000489387 -0.000942998 -0.000368364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537542 RMS 0.000955459 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010544779 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59419 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554161 -1.170840 -0.219226 2 6 0 -1.474038 -1.395761 0.557146 3 6 0 -0.543727 -0.319771 0.923491 4 6 0 -0.828770 1.031081 0.393290 5 6 0 -2.002858 1.185844 -0.474730 6 6 0 -2.824880 0.154444 -0.755675 7 1 0 1.187089 0.161764 2.111677 8 1 0 -3.251497 -1.967831 -0.476538 9 1 0 -1.252959 -2.387931 0.950447 10 6 0 0.559679 -0.595605 1.660577 11 6 0 -0.016765 2.085192 0.623701 12 1 0 -2.181562 2.183006 -0.878601 13 1 0 -3.701266 0.271351 -1.390077 14 1 0 -0.153747 3.048058 0.149322 15 16 0 2.062341 -0.281378 -0.322168 16 8 0 1.840762 1.118656 -0.476656 17 1 0 0.831084 2.068088 1.296852 18 1 0 0.793638 -1.593816 2.004491 19 8 0 1.790306 -1.399709 -1.148833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464136 1.468823 0.000000 4 C 2.863671 2.516502 1.478907 0.000000 5 C 2.433758 2.830036 2.520112 1.468296 0.000000 6 C 1.455145 2.439551 2.871958 2.464360 1.348494 7 H 4.604986 3.453121 2.153923 2.787876 4.232493 8 H 1.089808 2.134275 3.465285 3.952175 3.391868 9 H 2.131331 1.089937 2.186554 3.489986 3.919865 10 C 3.682466 2.448226 1.355317 2.485943 3.781493 11 C 4.213152 3.774269 2.480204 1.350403 2.441299 12 H 3.438298 3.920400 3.491982 2.185105 1.090587 13 H 2.183267 3.395804 3.958797 3.465375 2.135123 14 H 4.867947 4.653709 3.477599 2.140880 2.697497 15 S 4.702535 3.810646 2.888725 3.254682 4.324564 16 O 4.962198 4.287067 3.116934 2.809070 3.844207 17 H 4.924331 4.225991 2.780536 2.155672 3.456600 18 H 4.041236 2.697478 2.140163 3.481130 4.657621 19 O 4.448701 3.683249 3.302802 3.891843 4.639783 6 7 8 9 10 6 C 0.000000 7 H 4.931294 0.000000 8 H 2.182652 5.561931 0.000000 9 H 3.441724 3.715270 2.491370 0.000000 10 C 4.225647 1.082009 4.579883 2.646199 0.000000 11 C 3.676408 2.713468 5.301038 4.652286 2.931565 12 H 2.131674 4.937103 4.305330 5.010109 4.656448 13 H 1.088202 6.014175 2.459833 4.306279 5.311662 14 H 4.040664 3.738899 5.928481 5.603574 4.008634 15 S 4.925729 2.624127 5.577171 4.128962 2.507590 16 O 4.772397 2.835912 5.954621 4.889160 3.024505 17 H 4.608794 2.103509 6.008413 4.931464 2.702077 18 H 4.875306 1.802319 4.760096 2.435198 1.081406 19 O 4.885684 3.665105 5.118059 3.826882 3.170774 11 12 13 14 15 11 C 0.000000 12 H 2.636821 0.000000 13 H 4.573933 2.495103 0.000000 14 H 1.082086 2.432482 4.760750 0.000000 15 S 3.289074 4.938980 5.887708 4.027219 0.000000 16 O 2.365457 4.180130 5.680347 2.844733 1.425854 17 H 1.082716 3.717773 5.566871 1.801960 3.107606 18 H 4.012286 5.606106 5.933473 5.087847 2.957270 19 O 4.307194 5.355801 5.745259 5.024657 1.417054 16 17 18 19 16 O 0.000000 17 H 2.250822 0.000000 18 H 3.822312 3.729839 0.000000 19 O 2.607016 4.350529 3.312775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952124 0.7841368 0.6717098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2656403064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823170083839E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081869 -0.000202959 -0.000330708 2 6 -0.000074624 0.000029786 -0.000033704 3 6 -0.000550362 0.000314403 0.000491166 4 6 -0.000835517 0.000391904 0.000555654 5 6 -0.000716935 0.000096275 0.000296226 6 6 -0.000184539 -0.000188176 -0.000199903 7 1 -0.000089581 0.000048458 0.000058889 8 1 0.000038033 -0.000029912 -0.000059068 9 1 0.000012303 0.000002654 -0.000015146 10 6 -0.001488689 0.000631693 0.001859549 11 6 -0.001915967 0.001001836 0.001560008 12 1 -0.000082708 0.000006031 0.000032184 13 1 0.000004309 -0.000036607 -0.000043375 14 1 -0.000282092 0.000083232 0.000299004 15 16 0.002454566 -0.000956101 -0.003164831 16 8 0.003409744 -0.000421805 -0.001148855 17 1 -0.000107801 0.000064347 0.000004779 18 1 -0.000153486 0.000076542 0.000222616 19 8 0.000481479 -0.000911599 -0.000384484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409744 RMS 0.000912505 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009165406 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85991 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553429 -1.172371 -0.221482 2 6 0 -1.474719 -1.395573 0.556827 3 6 0 -0.547217 -0.317722 0.927105 4 6 0 -0.834279 1.034152 0.397157 5 6 0 -2.008053 1.186483 -0.472668 6 6 0 -2.826180 0.153289 -0.757035 7 1 0 1.181264 0.167092 2.115631 8 1 0 -3.248335 -1.970524 -0.481599 9 1 0 -1.251938 -2.387718 0.949299 10 6 0 0.549372 -0.591150 1.672857 11 6 0 -0.029940 2.091387 0.634115 12 1 0 -2.188542 2.183690 -0.875648 13 1 0 -3.701239 0.268365 -1.393660 14 1 0 -0.175724 3.057974 0.170311 15 16 0 2.068583 -0.283760 -0.330106 16 8 0 1.858059 1.116315 -0.482249 17 1 0 0.824960 2.071892 1.297962 18 1 0 0.782289 -1.587859 2.021354 19 8 0 1.792763 -1.404315 -1.150878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348776 0.000000 3 C 2.464663 1.469398 0.000000 4 C 2.864775 2.517781 1.480139 0.000000 5 C 2.434075 2.830427 2.521118 1.468859 0.000000 6 C 1.455536 2.439601 2.872603 2.464904 1.348216 7 H 4.604801 3.453410 2.152971 2.786998 4.232044 8 H 1.089772 2.134154 3.465868 3.953221 3.391913 9 H 2.131120 1.089962 2.186781 3.491202 3.920282 10 C 3.681536 2.447358 1.354037 2.486666 3.782020 11 C 4.213331 3.775215 2.481375 1.349391 2.440646 12 H 3.438637 3.920797 3.492982 2.185292 1.090592 13 H 2.183390 3.395656 3.959457 3.465965 2.134958 14 H 4.868552 4.655197 3.479377 2.140329 2.696911 15 S 4.707910 3.818084 2.902438 3.269925 4.336001 16 O 4.976676 4.300776 3.134979 2.833511 3.866761 17 H 4.924172 4.226242 2.780406 2.154398 3.456161 18 H 4.041035 2.697388 2.139677 3.482277 4.658662 19 O 4.450501 3.686837 3.312734 3.904341 4.649560 6 7 8 9 10 6 C 0.000000 7 H 4.930721 0.000000 8 H 2.182810 5.562046 0.000000 9 H 3.441879 3.715892 2.491410 0.000000 10 C 4.225271 1.081789 4.578966 2.644978 0.000000 11 C 3.675660 2.713820 5.301132 4.653493 2.934381 12 H 2.131473 4.936600 4.305337 5.010532 4.657337 13 H 1.088238 6.013669 2.459594 4.306194 5.311307 14 H 4.040060 3.739370 5.928888 5.605410 4.012420 15 S 4.932746 2.640499 5.580120 4.133930 2.532657 16 O 4.790096 2.847465 5.966895 4.898945 3.045091 17 H 4.608132 2.103283 6.008303 4.931855 2.703385 18 H 4.875664 1.802199 4.759952 2.434575 1.081263 19 O 4.890386 3.676048 5.116757 3.827274 3.190726 11 12 13 14 15 11 C 0.000000 12 H 2.635805 0.000000 13 H 4.573151 2.495006 0.000000 14 H 1.081969 2.431016 4.759956 0.000000 15 S 3.312831 4.950661 5.892948 4.056417 0.000000 16 O 2.400328 4.203455 5.696972 2.886546 1.423966 17 H 1.082557 3.717295 5.566329 1.801479 3.121907 18 H 4.015097 5.607410 5.933794 5.091946 2.980703 19 O 4.327630 5.366593 5.748118 5.052970 1.416116 16 17 18 19 16 O 0.000000 17 H 2.269267 0.000000 18 H 3.838993 3.730803 0.000000 19 O 2.608621 4.360903 3.334337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869431 0.7799660 0.6689475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8546110737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868025273689E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099036 -0.000202241 -0.000346512 2 6 -0.000073070 0.000045914 -0.000025426 3 6 -0.000559588 0.000325982 0.000485241 4 6 -0.000841628 0.000376981 0.000550730 5 6 -0.000739633 0.000097141 0.000328403 6 6 -0.000194403 -0.000184211 -0.000184073 7 1 -0.000088503 0.000054522 0.000061070 8 1 0.000042310 -0.000030408 -0.000062004 9 1 0.000012969 0.000004706 -0.000013525 10 6 -0.001368248 0.000656299 0.001670931 11 6 -0.001757485 0.000886436 0.001409269 12 1 -0.000086827 0.000006981 0.000039181 13 1 0.000002335 -0.000035281 -0.000040059 14 1 -0.000250067 0.000070784 0.000262341 15 16 0.002349732 -0.000951613 -0.002940421 16 8 0.003232464 -0.000405801 -0.001017421 17 1 -0.000104073 0.000060370 0.000018129 18 1 -0.000138910 0.000077807 0.000200776 19 8 0.000463585 -0.000854369 -0.000396631 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232464 RMS 0.000856214 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008096050 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12563 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552546 -1.173978 -0.224018 2 6 0 -1.475397 -1.395262 0.556559 3 6 0 -0.551069 -0.315414 0.930875 4 6 0 -0.840265 1.037261 0.401243 5 6 0 -2.013728 1.187202 -0.470218 6 6 0 -2.827663 0.152043 -0.758365 7 1 0 1.174872 0.172963 2.119988 8 1 0 -3.244653 -1.973490 -0.487271 9 1 0 -1.250789 -2.387351 0.948191 10 6 0 0.539293 -0.586235 1.684670 11 6 0 -0.042827 2.097295 0.644165 12 1 0 -2.196356 2.184535 -0.871926 13 1 0 -3.701400 0.265271 -1.397189 14 1 0 -0.196662 3.067120 0.190083 15 16 0 2.074982 -0.286334 -0.337969 16 8 0 1.875609 1.113944 -0.487555 17 1 0 0.818133 2.075834 1.299859 18 1 0 0.771334 -1.581430 2.037632 19 8 0 1.795290 -1.408910 -1.153138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865735 2.518866 1.481174 0.000000 5 C 2.434360 2.830758 2.521961 1.469334 0.000000 6 C 1.455867 2.439632 2.873140 2.465371 1.347988 7 H 4.604591 3.453630 2.152062 2.786013 4.231432 8 H 1.089740 2.134056 3.466374 3.954132 3.391967 9 H 2.130943 1.089984 2.186968 3.492227 3.920636 10 C 3.680761 2.446658 1.352938 2.487188 3.782399 11 C 4.213509 3.775961 2.482272 1.348550 2.440198 12 H 3.438934 3.921134 3.493824 2.185447 1.090594 13 H 2.183491 3.395525 3.960008 3.466471 2.134823 14 H 4.869146 4.656428 3.480792 2.139892 2.696631 15 S 4.713270 3.825584 2.916669 3.285880 4.348144 16 O 4.991252 4.314571 3.153375 2.858638 3.890066 17 H 4.923917 4.226261 2.780096 2.153236 3.455760 18 H 4.040948 2.697413 2.139266 3.483184 4.659529 19 O 4.452206 3.690616 3.323289 3.917398 4.659914 6 7 8 9 10 6 C 0.000000 7 H 4.930075 0.000000 8 H 2.182948 5.562127 0.000000 9 H 3.442004 3.716469 2.491450 0.000000 10 C 4.224911 1.081593 4.578215 2.644014 0.000000 11 C 3.675106 2.713650 5.301238 4.654422 2.936469 12 H 2.131307 4.935903 4.305352 5.010894 4.658017 13 H 1.088270 6.013076 2.459394 4.306124 5.310970 14 H 4.039727 3.739222 5.929317 5.606885 4.015274 15 S 4.940126 2.657575 5.582768 4.138748 2.557216 16 O 4.808259 2.859328 5.979074 4.908645 3.065112 17 H 4.607503 2.102568 6.008085 4.931949 2.704153 18 H 4.875994 1.802088 4.759937 2.434209 1.081128 19 O 4.895316 3.687899 5.114993 3.827731 3.210527 11 12 13 14 15 11 C 0.000000 12 H 2.635114 0.000000 13 H 4.572591 2.494922 0.000000 14 H 1.081858 2.430143 4.759515 0.000000 15 S 3.336374 4.963329 5.898543 4.084711 0.000000 16 O 2.434783 4.227860 5.714080 2.927182 1.422288 17 H 1.082427 3.716935 5.565823 1.801127 3.137195 18 H 4.017167 5.608494 5.934110 5.095044 3.003374 19 O 4.347694 5.378212 5.751178 5.080055 1.415240 16 17 18 19 16 O 0.000000 17 H 2.288742 0.000000 18 H 3.855001 3.731231 0.000000 19 O 2.610411 4.372125 3.355483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789470 0.7757336 0.6661154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4449517489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909676647979E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.77D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113220 -0.000197614 -0.000353145 2 6 -0.000068600 0.000057898 -0.000019555 3 6 -0.000557162 0.000329642 0.000470138 4 6 -0.000833264 0.000358464 0.000535662 5 6 -0.000749528 0.000096794 0.000351136 6 6 -0.000201493 -0.000176238 -0.000163449 7 1 -0.000085636 0.000058068 0.000061077 8 1 0.000045576 -0.000029914 -0.000063284 9 1 0.000013492 0.000006319 -0.000012134 10 6 -0.001238285 0.000660055 0.001477899 11 6 -0.001596169 0.000780963 0.001250571 12 1 -0.000089371 0.000007469 0.000044742 13 1 0.000000180 -0.000033446 -0.000035846 14 1 -0.000219211 0.000060369 0.000225423 15 16 0.002221074 -0.000936374 -0.002676906 16 8 0.003028481 -0.000394319 -0.000890533 17 1 -0.000099158 0.000056324 0.000027000 18 1 -0.000122863 0.000076474 0.000177127 19 8 0.000438718 -0.000780935 -0.000405925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028481 RMS 0.000793266 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007244435 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39135 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551509 -1.175655 -0.226815 2 6 0 -1.476056 -1.394837 0.556324 3 6 0 -0.555249 -0.312865 0.934785 4 6 0 -0.846707 1.040427 0.405530 5 6 0 -2.019897 1.188004 -0.467382 6 6 0 -2.829347 0.150723 -0.759633 7 1 0 1.167993 0.179328 2.124673 8 1 0 -3.240457 -1.976708 -0.493521 9 1 0 -1.249493 -2.386841 0.947097 10 6 0 0.529463 -0.580919 1.695984 11 6 0 -0.055475 2.102975 0.653800 12 1 0 -2.205026 2.185540 -0.867433 13 1 0 -3.701793 0.262082 -1.400596 14 1 0 -0.216624 3.075583 0.208544 15 16 0 2.081535 -0.289108 -0.345689 16 8 0 1.893411 1.111490 -0.492588 17 1 0 0.810694 2.079935 1.302368 18 1 0 0.760873 -1.574616 2.053169 19 8 0 1.797874 -1.413434 -1.155644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465518 1.470301 0.000000 4 C 2.866571 2.519788 1.482045 0.000000 5 C 2.434619 2.831043 2.522672 1.469737 0.000000 6 C 1.456148 2.439650 2.873584 2.465773 1.347803 7 H 4.604364 3.453797 2.151197 2.784952 4.230699 8 H 1.089710 2.133977 3.466811 3.954926 3.392028 9 H 2.130795 1.090003 2.187122 3.493093 3.920942 10 C 3.680117 2.446099 1.351991 2.487545 3.782655 11 C 4.213679 3.776539 2.482944 1.347849 2.439913 12 H 3.439197 3.921426 3.494536 2.185577 1.090593 13 H 2.183576 3.395412 3.960468 3.466904 2.134712 14 H 4.869729 4.657443 3.481906 2.139549 2.696595 15 S 4.718601 3.833108 2.931349 3.302514 4.361011 16 O 5.005895 4.328418 3.172083 2.884426 3.914137 17 H 4.923584 4.226092 2.779641 2.152179 3.455401 18 H 4.040962 2.697540 2.138920 3.483889 4.660250 19 O 4.453807 3.694563 3.334416 3.930967 4.670820 6 7 8 9 10 6 C 0.000000 7 H 4.929377 0.000000 8 H 2.183069 5.562182 0.000000 9 H 3.442106 3.717008 2.491491 0.000000 10 C 4.224566 1.081420 4.577605 2.643269 0.000000 11 C 3.674704 2.713072 5.301347 4.655121 2.937957 12 H 2.131169 4.935062 4.305374 5.011210 4.658523 13 H 1.088300 6.012419 2.459227 4.306069 5.310649 14 H 4.039616 3.738583 5.929765 5.608062 4.017354 15 S 4.947885 2.675197 5.585110 4.143371 2.581183 16 O 4.826886 2.871448 5.991124 4.918216 3.084550 17 H 4.606908 2.101464 6.007778 4.931802 2.704472 18 H 4.876303 1.801994 4.760037 2.434066 1.081002 19 O 4.900467 3.700557 5.112774 3.828248 3.230129 11 12 13 14 15 11 C 0.000000 12 H 2.634679 0.000000 13 H 4.572206 2.494848 0.000000 14 H 1.081752 2.429741 4.759362 0.000000 15 S 3.359740 4.977018 5.904534 4.112160 0.000000 16 O 2.468887 4.253384 5.731690 2.966732 1.420790 17 H 1.082321 3.716685 5.565352 1.800874 3.153331 18 H 4.018624 5.609389 5.934420 5.097303 3.025094 19 O 4.367393 5.390629 5.754449 5.105926 1.414425 16 17 18 19 16 O 0.000000 17 H 2.309119 0.000000 18 H 3.870231 3.731210 0.000000 19 O 2.612280 4.384059 3.376067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712428 0.7714494 0.6632135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0372826550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947976390870E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123397 -0.000189771 -0.000350999 2 6 -0.000061488 0.000066167 -0.000017041 3 6 -0.000544151 0.000326683 0.000446895 4 6 -0.000812799 0.000338147 0.000512371 5 6 -0.000748653 0.000094933 0.000364894 6 6 -0.000206583 -0.000165422 -0.000139405 7 1 -0.000081507 0.000059461 0.000059515 8 1 0.000047741 -0.000028572 -0.000062940 9 1 0.000014018 0.000007520 -0.000011169 10 6 -0.001108023 0.000647130 0.001291483 11 6 -0.001441556 0.000688847 0.001093785 12 1 -0.000090454 0.000007429 0.000048800 13 1 -0.000002068 -0.000031295 -0.000031089 14 1 -0.000191242 0.000051916 0.000190724 15 16 0.002080480 -0.000913582 -0.002395798 16 8 0.002813667 -0.000386154 -0.000772964 17 1 -0.000093487 0.000052593 0.000031934 18 1 -0.000106767 0.000073205 0.000153563 19 8 0.000409476 -0.000699235 -0.000412561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813667 RMS 0.000728296 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006574077 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65707 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550324 -1.177394 -0.229839 2 6 0 -1.476676 -1.394310 0.556092 3 6 0 -0.559712 -0.310091 0.938798 4 6 0 -0.853575 1.043660 0.409985 5 6 0 -2.026564 1.188886 -0.464169 6 6 0 -2.831251 0.149343 -0.760800 7 1 0 1.160702 0.186126 2.129626 8 1 0 -3.235777 -1.980152 -0.500287 9 1 0 -1.248016 -2.386204 0.945968 10 6 0 0.519900 -0.575262 1.706774 11 6 0 -0.067932 2.108491 0.662977 12 1 0 -2.214560 2.186695 -0.862187 13 1 0 -3.702463 0.258811 -1.403810 14 1 0 -0.235725 3.083464 0.225660 15 16 0 2.088236 -0.292091 -0.353198 16 8 0 1.911461 1.108910 -0.497359 17 1 0 0.802729 2.084229 1.305315 18 1 0 0.750972 -1.567501 2.067852 19 8 0 1.800500 -1.417832 -1.158420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470653 0.000000 4 C 2.867300 2.520575 1.482781 0.000000 5 C 2.434855 2.831292 2.523273 1.470081 0.000000 6 C 1.456390 2.439661 2.873953 2.466118 1.347650 7 H 4.604126 3.453918 2.150378 2.783854 4.229889 8 H 1.089682 2.133913 3.467189 3.955618 3.392094 9 H 2.130669 1.090019 2.187249 3.493827 3.921211 10 C 3.679580 2.445654 1.351171 2.487771 3.782815 11 C 4.213839 3.776983 2.483438 1.347259 2.439748 12 H 3.439433 3.921682 3.495141 2.185688 1.090589 13 H 2.183647 3.395314 3.960852 3.467276 2.134620 14 H 4.870294 4.658284 3.482779 2.139279 2.696738 15 S 4.723899 3.840611 2.946388 3.319779 4.374607 16 O 5.020586 4.342273 3.191050 2.910834 3.938977 17 H 4.923195 4.225784 2.779091 2.151219 3.455085 18 H 4.041055 2.697745 2.138629 3.484431 4.660848 19 O 4.455306 3.698647 3.346045 3.944991 4.682242 6 7 8 9 10 6 C 0.000000 7 H 4.928651 0.000000 8 H 2.183176 5.562214 0.000000 9 H 3.442192 3.717506 2.491531 0.000000 10 C 4.224238 1.081269 4.577111 2.642700 0.000000 11 C 3.674416 2.712211 5.301455 4.655638 2.938978 12 H 2.131054 4.934128 4.305400 5.011491 4.658889 13 H 1.088327 6.011724 2.459086 4.306027 5.310344 14 H 4.039669 3.737601 5.930221 5.608997 4.018824 15 S 4.956042 2.693219 5.587155 4.147737 2.604486 16 O 4.845976 2.883785 6.003030 4.927606 3.103398 17 H 4.606346 2.100102 6.007405 4.931476 2.704451 18 H 4.876592 1.801917 4.760229 2.434101 1.080884 19 O 4.905839 3.713930 5.110130 3.828792 3.249493 11 12 13 14 15 11 C 0.000000 12 H 2.634437 0.000000 13 H 4.571952 2.494784 0.000000 14 H 1.081653 2.429690 4.759424 0.000000 15 S 3.382967 4.991744 5.910962 4.138870 0.000000 16 O 2.502706 4.280044 5.749823 3.005333 1.419449 17 H 1.082237 3.716531 5.564914 1.800698 3.170188 18 H 4.019602 5.610125 5.934723 5.098894 3.045723 19 O 4.386739 5.403803 5.757947 5.130649 1.413672 16 17 18 19 16 O 0.000000 17 H 2.330272 0.000000 18 H 3.884613 3.730855 0.000000 19 O 2.614142 4.396587 3.395990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638472 0.7671234 0.6602420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6321465144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982960369902E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129013 -0.000179353 -0.000340996 2 6 -0.000051944 0.000071262 -0.000018280 3 6 -0.000522151 0.000318476 0.000416752 4 6 -0.000782762 0.000317106 0.000482585 5 6 -0.000738838 0.000091520 0.000370417 6 6 -0.000210466 -0.000152842 -0.000113080 7 1 -0.000076569 0.000059156 0.000056895 8 1 0.000048778 -0.000026561 -0.000061106 9 1 0.000014641 0.000008367 -0.000010747 10 6 -0.000983388 0.000622152 0.001118183 11 6 -0.001298708 0.000610509 0.000945596 12 1 -0.000090220 0.000006868 0.000051391 13 1 -0.000004370 -0.000028980 -0.000026040 14 1 -0.000166864 0.000045105 0.000159640 15 16 0.001935979 -0.000885366 -0.002113552 16 8 0.002598857 -0.000379842 -0.000666459 17 1 -0.000087465 0.000049317 0.000033754 18 1 -0.000091549 0.000068691 0.000131331 19 8 0.000378028 -0.000615586 -0.000416282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598857 RMS 0.000664418 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006074534 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92279 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549007 -1.179181 -0.233050 2 6 0 -1.477227 -1.393691 0.555825 3 6 0 -0.564405 -0.307111 0.942865 4 6 0 -0.860832 1.046965 0.414566 5 6 0 -2.033726 1.189842 -0.460598 6 6 0 -2.833400 0.147918 -0.761824 7 1 0 1.153065 0.193297 2.134793 8 1 0 -3.230662 -1.983786 -0.507478 9 1 0 -1.246314 -2.385456 0.944741 10 6 0 0.510615 -0.569321 1.717024 11 6 0 -0.080246 2.113901 0.671664 12 1 0 -2.224950 2.187981 -0.856229 13 1 0 -3.703467 0.255474 -1.406747 14 1 0 -0.254106 3.090866 0.241447 15 16 0 2.095078 -0.295288 -0.360438 16 8 0 1.929754 1.106171 -0.501870 17 1 0 0.794311 2.088757 1.308538 18 1 0 0.741665 -1.560161 2.081612 19 8 0 1.803157 -1.422062 -1.161485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867938 2.521249 1.483405 0.000000 5 C 2.435070 2.831510 2.523783 1.470376 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 4.603881 3.453999 2.149606 2.782753 4.229042 8 H 1.089657 2.133860 3.467515 3.956224 3.392163 9 H 2.130562 1.090034 2.187355 3.494452 3.921447 10 C 3.679131 2.445298 1.350460 2.487899 3.782903 11 C 4.213986 3.777324 2.483799 1.346761 2.439669 12 H 3.439644 3.921908 3.495659 2.185785 1.090584 13 H 2.183708 3.395229 3.961173 3.467595 2.134544 14 H 4.870834 4.658981 3.483463 2.139069 2.696999 15 S 4.729167 3.848038 2.961687 3.337616 4.388925 16 O 5.035315 4.356093 3.210211 2.937811 3.964578 17 H 4.922772 4.225388 2.778490 2.150352 3.454806 18 H 4.041203 2.698003 2.138387 3.484845 4.661345 19 O 4.456715 3.702820 3.358087 3.959403 4.694140 6 7 8 9 10 6 C 0.000000 7 H 4.927916 0.000000 8 H 2.183271 5.562226 0.000000 9 H 3.442265 3.717958 2.491569 0.000000 10 C 4.223927 1.081138 4.576710 2.642266 0.000000 11 C 3.674212 2.711185 5.301560 4.656017 2.939655 12 H 2.130958 4.933150 4.305430 5.011741 4.659148 13 H 1.088352 6.011014 2.458966 4.305997 5.310058 14 H 4.039833 3.736415 5.930672 5.609741 4.019837 15 S 4.964619 2.711510 5.588931 4.151770 2.627064 16 O 4.865538 2.896305 6.014795 4.936755 3.121653 17 H 4.605816 2.098612 6.006990 4.931032 2.704204 18 H 4.876859 1.801858 4.760486 2.434266 1.080774 19 O 4.911438 3.727929 5.107111 3.829306 3.268584 11 12 13 14 15 11 C 0.000000 12 H 2.634331 0.000000 13 H 4.571791 2.494728 0.000000 14 H 1.081561 2.429881 4.759631 0.000000 15 S 3.406092 5.007502 5.917874 4.164969 0.000000 16 O 2.536298 4.307836 5.768507 3.043153 1.418246 17 H 1.082170 3.716450 5.564504 1.800579 3.187656 18 H 4.020227 5.610729 5.935013 5.099982 3.065166 19 O 4.405755 5.417678 5.761700 5.154325 1.412980 16 17 18 19 16 O 0.000000 17 H 2.352081 0.000000 18 H 3.898110 3.730284 0.000000 19 O 2.615928 4.409607 3.415189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567766 0.7627656 0.6572014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2300553777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101477745639E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129971 -0.000167001 -0.000324465 2 6 -0.000040275 0.000073737 -0.000023125 3 6 -0.000493118 0.000306332 0.000381268 4 6 -0.000745644 0.000296043 0.000447995 5 6 -0.000721754 0.000086720 0.000368633 6 6 -0.000213813 -0.000139407 -0.000085457 7 1 -0.000071253 0.000057619 0.000053602 8 1 0.000048736 -0.000024078 -0.000058032 9 1 0.000015420 0.000008926 -0.000010903 10 6 -0.000867814 0.000589528 0.000961257 11 6 -0.001169712 0.000544585 0.000810115 12 1 -0.000088835 0.000005852 0.000052623 13 1 -0.000006707 -0.000026621 -0.000020890 14 1 -0.000146103 0.000039567 0.000132746 15 16 0.001792751 -0.000853146 -0.001842242 16 8 0.002391146 -0.000374143 -0.000570998 17 1 -0.000081414 0.000046476 0.000033346 18 1 -0.000077738 0.000063553 0.000111141 19 8 0.000346157 -0.000534542 -0.000416613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391146 RMS 0.000603616 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744391 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18851 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547583 -1.181002 -0.236395 2 6 0 -1.477678 -1.392990 0.555478 3 6 0 -0.569270 -0.303946 0.946923 4 6 0 -0.868436 1.050345 0.419225 5 6 0 -2.041372 1.190861 -0.456694 6 6 0 -2.835824 0.146463 -0.762659 7 1 0 1.145142 0.200788 2.140129 8 1 0 -3.225177 -1.987572 -0.514986 9 1 0 -1.244332 -2.384615 0.943332 10 6 0 0.501618 -0.563142 1.726724 11 6 0 -0.092464 2.119257 0.679845 12 1 0 -2.236166 2.189373 -0.849617 13 1 0 -3.704865 0.252089 -1.409322 14 1 0 -0.271916 3.097884 0.255965 15 16 0 2.102052 -0.298702 -0.367360 16 8 0 1.948283 1.103249 -0.506121 17 1 0 0.785500 2.093554 1.311900 18 1 0 0.732966 -1.552655 2.094416 19 8 0 1.805832 -1.426089 -1.164848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471208 0.000000 4 C 2.868498 2.521829 1.483936 0.000000 5 C 2.435265 2.831700 2.524217 1.470632 0.000000 6 C 1.456777 2.439663 2.874510 2.466672 1.347419 7 H 4.603631 3.454045 2.148884 2.781681 4.228191 8 H 1.089634 2.133817 3.467797 3.956756 3.392231 9 H 2.130470 1.090047 2.187443 3.494987 3.921655 10 C 3.678751 2.445011 1.349842 2.487959 3.782940 11 C 4.214120 3.777586 2.484066 1.346339 2.439647 12 H 3.439833 3.922106 3.496103 2.185871 1.090578 13 H 2.183760 3.395155 3.961442 3.467871 2.134480 14 H 4.871339 4.659562 3.484005 2.138904 2.697331 15 S 4.734417 3.855329 2.977135 3.355956 4.403946 16 O 5.050086 4.369830 3.229490 2.965294 3.990923 17 H 4.922334 4.224942 2.777879 2.149571 3.454559 18 H 4.041386 2.698291 2.138185 3.485163 4.661758 19 O 4.458061 3.707028 3.370444 3.974131 4.706473 6 7 8 9 10 6 C 0.000000 7 H 4.927192 0.000000 8 H 2.183356 5.562215 0.000000 9 H 3.442326 3.718362 2.491603 0.000000 10 C 4.223635 1.081025 4.576381 2.641932 0.000000 11 C 3.674066 2.710096 5.301656 4.656295 2.940094 12 H 2.130876 4.932170 4.305461 5.011963 4.659328 13 H 1.088376 6.010308 2.458865 4.305974 5.309792 14 H 4.040063 3.735143 5.931103 5.610336 4.020523 15 S 4.973636 2.729958 5.590478 4.155386 2.648869 16 O 4.885585 2.908971 6.026437 4.945594 3.139314 17 H 4.605317 2.097110 6.006549 4.930523 2.703831 18 H 4.877104 1.801816 4.760780 2.434514 1.080673 19 O 4.917280 3.742474 5.103786 3.829711 3.287375 11 12 13 14 15 11 C 0.000000 12 H 2.634318 0.000000 13 H 4.571693 2.494678 0.000000 14 H 1.081475 2.430223 4.759924 0.000000 15 S 3.429150 5.024264 5.925313 4.190592 0.000000 16 O 2.569716 4.336735 5.787774 3.080362 1.417168 17 H 1.082116 3.716424 5.564119 1.800502 3.205637 18 H 4.020607 5.611225 5.935286 5.100706 3.083364 19 O 4.424466 5.432190 5.765746 5.177073 1.412350 16 17 18 19 16 O 0.000000 17 H 2.374440 0.000000 18 H 3.910705 3.729602 0.000000 19 O 2.617587 4.423035 3.433636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500472 0.7583857 0.6540931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8315237241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104363999893E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126644 -0.000153365 -0.000303032 2 6 -0.000027008 0.000074104 -0.000030971 3 6 -0.000459112 0.000291459 0.000342220 4 6 -0.000703794 0.000275392 0.000410244 5 6 -0.000698933 0.000080868 0.000360709 6 6 -0.000217046 -0.000125875 -0.000057457 7 1 -0.000065882 0.000055263 0.000049923 8 1 0.000047712 -0.000021323 -0.000054018 9 1 0.000016356 0.000009269 -0.000011586 10 6 -0.000762989 0.000552946 0.000821743 11 6 -0.001054751 0.000488990 0.000689358 12 1 -0.000086483 0.000004488 0.000052680 13 1 -0.000009071 -0.000024310 -0.000015773 14 1 -0.000128635 0.000034977 0.000110055 15 16 0.001654031 -0.000817840 -0.001590014 16 8 0.002194830 -0.000368131 -0.000485713 17 1 -0.000075539 0.000043956 0.000031498 18 1 -0.000065539 0.000058280 0.000093287 19 8 0.000315209 -0.000459149 -0.000413151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194830 RMS 0.000547031 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575263 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45423 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546084 -1.182839 -0.239819 2 6 0 -1.477995 -1.392218 0.554999 3 6 0 -0.574248 -0.300615 0.950906 4 6 0 -0.876340 1.053794 0.423905 5 6 0 -2.049483 1.191932 -0.452490 6 6 0 -2.838556 0.144990 -0.763255 7 1 0 1.136978 0.208557 2.145589 8 1 0 -3.219403 -1.991470 -0.522689 9 1 0 -1.242006 -2.383701 0.941651 10 6 0 0.492916 -0.556766 1.735869 11 6 0 -0.104624 2.124598 0.687515 12 1 0 -2.248168 2.190841 -0.842425 13 1 0 -3.706722 0.248672 -1.411443 14 1 0 -0.289294 3.104604 0.269300 15 16 0 2.109145 -0.302333 -0.373928 16 8 0 1.967042 1.100129 -0.510098 17 1 0 0.776347 2.098643 1.315288 18 1 0 0.724874 -1.545028 2.106256 19 8 0 1.808517 -1.429892 -1.168508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868989 2.522330 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874719 2.466894 1.347331 7 H 4.603379 3.454061 2.148213 2.780660 4.227361 8 H 1.089613 2.133780 3.468042 3.957223 3.392298 9 H 2.130390 1.090060 2.187518 3.495447 3.921837 10 C 3.678427 2.444774 1.349302 2.487974 3.782942 11 C 4.214239 3.777790 2.484266 1.345978 2.439663 12 H 3.440001 3.922279 3.496484 2.185951 1.090571 13 H 2.183806 3.395091 3.961667 3.468110 2.134426 14 H 4.871804 4.660048 3.484438 2.138773 2.697696 15 S 4.739666 3.862425 2.992622 3.374721 4.419637 16 O 5.064908 4.383435 3.248811 2.993214 4.017987 17 H 4.921892 4.224476 2.777286 2.148871 3.454342 18 H 4.041586 2.698588 2.138016 3.485407 4.662101 19 O 4.459377 3.711206 3.383009 3.989102 4.719195 6 7 8 9 10 6 C 0.000000 7 H 4.926489 0.000000 8 H 2.183432 5.562183 0.000000 9 H 3.442377 3.718714 2.491633 0.000000 10 C 4.223362 1.080928 4.576108 2.641672 0.000000 11 C 3.673958 2.709016 5.301740 4.656499 2.940376 12 H 2.130806 4.931216 4.305491 5.012158 4.659451 13 H 1.088398 6.009619 2.458780 4.305957 5.309544 14 H 4.040325 3.733872 5.931505 5.610813 4.020984 15 S 4.983114 2.748469 5.591846 4.158493 2.669865 16 O 4.906134 2.921743 6.037992 4.954053 3.156377 17 H 4.604848 2.095681 6.006096 4.929986 2.703408 18 H 4.877324 1.801787 4.761090 2.434809 1.080580 19 O 4.923390 3.757488 5.100237 3.829910 3.305837 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571634 2.494632 0.000000 14 H 1.081397 2.430655 4.760259 0.000000 15 S 3.452163 5.041982 5.933326 4.215860 0.000000 16 O 2.603001 4.366702 5.807667 3.117120 1.416204 17 H 1.082073 3.716438 5.563754 1.800455 3.224048 18 H 4.020826 5.611632 5.935538 5.101179 3.100292 19 O 4.442896 5.447268 5.770135 5.199015 1.411781 16 17 18 19 16 O 0.000000 17 H 2.397252 0.000000 18 H 3.922390 3.728889 0.000000 19 O 2.619091 4.436798 3.451321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436756 0.7539930 0.6509188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4370822360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106978995355E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119674 -0.000139054 -0.000278392 2 6 -0.000012776 0.000072867 -0.000040923 3 6 -0.000422210 0.000274839 0.000301455 4 6 -0.000659264 0.000255437 0.000370962 5 6 -0.000671798 0.000074365 0.000347968 6 6 -0.000220323 -0.000112854 -0.000029947 7 1 -0.000060676 0.000052419 0.000046053 8 1 0.000045865 -0.000018479 -0.000049417 9 1 0.000017396 0.000009484 -0.000012689 10 6 -0.000669342 0.000515128 0.000699257 11 6 -0.000952884 0.000441614 0.000583713 12 1 -0.000083359 0.000002909 0.000051770 13 1 -0.000011410 -0.000022116 -0.000010826 14 1 -0.000113968 0.000031074 0.000091244 15 16 0.001521766 -0.000780155 -0.001361665 16 8 0.002012124 -0.000361286 -0.000409491 17 1 -0.000069967 0.000041639 0.000028834 18 1 -0.000054974 0.000053200 0.000077808 19 8 0.000286127 -0.000391032 -0.000405712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012124 RMS 0.000495195 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556882 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71995 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544546 -1.184676 -0.243268 2 6 0 -1.478143 -1.391386 0.554341 3 6 0 -0.579280 -0.297141 0.954747 4 6 0 -0.884500 1.057307 0.428552 5 6 0 -2.058036 1.193042 -0.448024 6 6 0 -2.841629 0.143512 -0.763566 7 1 0 1.128616 0.216573 2.151131 8 1 0 -3.213421 -1.995440 -0.530469 9 1 0 -1.239276 -2.382733 0.939606 10 6 0 0.484510 -0.550220 1.744459 11 6 0 -0.116755 2.129953 0.694678 12 1 0 -2.260901 2.192357 -0.834732 13 1 0 -3.709106 0.245240 -1.413019 14 1 0 -0.306360 3.111095 0.281551 15 16 0 2.116344 -0.306173 -0.380118 16 8 0 1.986021 1.096803 -0.513785 17 1 0 0.766894 2.104034 1.318617 18 1 0 0.717378 -1.537309 2.117147 19 8 0 1.811206 -1.433460 -1.172455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869423 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524903 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467088 1.347256 7 H 4.603126 3.454051 2.147591 2.779703 4.226565 8 H 1.089594 2.133748 3.468254 3.957633 3.392363 9 H 2.130319 1.090071 2.187582 3.495843 3.921996 10 C 3.678148 2.444575 1.348830 2.487960 3.782920 11 C 4.214342 3.777949 2.484422 1.345669 2.439701 12 H 3.440151 3.922429 3.496811 2.186024 1.090563 13 H 2.183845 3.395033 3.961856 3.468319 2.134379 14 H 4.872224 4.660454 3.484789 2.138668 2.698069 15 S 4.744934 3.869269 3.008046 3.393832 4.435957 16 O 5.079800 4.396864 3.268094 3.021499 4.045737 17 H 4.921456 4.224011 2.776729 2.148244 3.454150 18 H 4.041789 2.698883 2.137875 3.485599 4.662386 19 O 4.460702 3.715294 3.395679 4.004245 4.732267 6 7 8 9 10 6 C 0.000000 7 H 4.925814 0.000000 8 H 2.183502 5.562128 0.000000 9 H 3.442418 3.719019 2.491659 0.000000 10 C 4.223110 1.080846 4.575877 2.641463 0.000000 11 C 3.673876 2.707993 5.301810 4.656648 2.940559 12 H 2.130745 4.930307 4.305521 5.012329 4.659532 13 H 1.088418 6.008955 2.458709 4.305943 5.309316 14 H 4.040595 3.732659 5.931870 5.611196 4.021294 15 S 4.993070 2.766964 5.593087 4.161004 2.690031 16 O 4.927207 2.934574 6.049500 4.962062 3.172836 17 H 4.604408 2.094380 6.005640 4.929446 2.702988 18 H 4.877520 1.801770 4.761401 2.435126 1.080494 19 O 4.929798 3.772898 5.096552 3.829799 3.323947 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571599 2.494590 0.000000 14 H 1.081326 2.431131 4.760606 0.000000 15 S 3.475144 5.060593 5.941954 4.240876 0.000000 16 O 2.636181 4.397681 5.828229 3.153561 1.415342 17 H 1.082038 3.716484 5.563409 1.800432 3.242810 18 H 4.020946 5.611964 5.935766 5.101482 3.115948 19 O 4.461068 5.462843 5.774924 5.220268 1.411270 16 17 18 19 16 O 0.000000 17 H 2.420430 0.000000 18 H 3.933167 3.728200 0.000000 19 O 2.620427 4.450830 3.468245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376776 0.7495959 0.6476811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0472751476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109347644503E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109938 -0.000124609 -0.000252191 2 6 0.000001639 0.000070495 -0.000051924 3 6 -0.000384231 0.000257324 0.000260683 4 6 -0.000613775 0.000236337 0.000331609 5 6 -0.000641641 0.000067623 0.000331840 6 6 -0.000223517 -0.000100791 -0.000003756 7 1 -0.000055771 0.000049313 0.000042124 8 1 0.000043379 -0.000015690 -0.000044542 9 1 0.000018457 0.000009648 -0.000014073 10 6 -0.000586536 0.000477848 0.000592636 11 6 -0.000862653 0.000400595 0.000492437 12 1 -0.000079665 0.000001243 0.000050141 13 1 -0.000013657 -0.000020094 -0.000006159 14 1 -0.000101598 0.000027678 0.000075813 15 16 0.001397104 -0.000740582 -0.001159223 16 8 0.001843749 -0.000353381 -0.000341274 17 1 -0.000064735 0.000039424 0.000025775 18 1 -0.000045935 0.000048496 0.000064557 19 8 0.000259448 -0.000330878 -0.000394472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843749 RMS 0.000448217 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668666 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.98567 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543006 -1.186500 -0.246691 2 6 0 -1.478096 -1.390504 0.553458 3 6 0 -0.584316 -0.293543 0.958385 4 6 0 -0.892873 1.060876 0.433113 5 6 0 -2.067006 1.194178 -0.443331 6 6 0 -2.845073 0.142039 -0.763549 7 1 0 1.120091 0.224813 2.156713 8 1 0 -3.207316 -1.999447 -0.538217 9 1 0 -1.236087 -2.381726 0.937112 10 6 0 0.476402 -0.543528 1.752494 11 6 0 -0.128877 2.135339 0.701343 12 1 0 -2.274308 2.193892 -0.826618 13 1 0 -3.712076 0.241809 -1.413971 14 1 0 -0.323211 3.117412 0.292819 15 16 0 2.123633 -0.310214 -0.385918 16 8 0 2.005212 1.093271 -0.517156 17 1 0 0.757180 2.109723 1.321820 18 1 0 0.710463 -1.529517 2.127114 19 8 0 1.813898 -1.436788 -1.176669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869804 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875033 2.467255 1.347192 7 H 4.602873 3.454019 2.147018 2.778816 4.225811 8 H 1.089576 2.133722 3.468437 3.957992 3.392426 9 H 2.130256 1.090082 2.187639 3.496186 3.922134 10 C 3.677904 2.444405 1.348415 2.487929 3.782881 11 C 4.214428 3.778072 2.484545 1.345402 2.439755 12 H 3.440285 3.922557 3.497090 2.186095 1.090555 13 H 2.183880 3.394980 3.962014 3.468501 2.134340 14 H 4.872599 4.660793 3.485078 2.138583 2.698437 15 S 4.750241 3.875810 3.023312 3.413211 4.452859 16 O 5.094781 4.410077 3.287267 3.050074 4.074136 17 H 4.921031 4.223556 2.776218 2.147686 3.453984 18 H 4.041989 2.699168 2.137759 3.485751 4.662621 19 O 4.462075 3.719234 3.408356 4.019494 4.745649 6 7 8 9 10 6 C 0.000000 7 H 4.925171 0.000000 8 H 2.183565 5.562052 0.000000 9 H 3.442452 3.719280 2.491681 0.000000 10 C 4.222875 1.080776 4.575678 2.641294 0.000000 11 C 3.673809 2.707053 5.301862 4.656756 2.940682 12 H 2.130692 4.929450 4.305550 5.012476 4.659580 13 H 1.088438 6.008320 2.458649 4.305932 5.309105 14 H 4.040859 3.731535 5.932194 5.611503 4.021506 15 S 5.003517 2.785377 5.594258 4.162846 2.709357 16 O 4.948820 2.947411 6.061006 4.969559 3.188680 17 H 4.603995 2.093236 6.005184 4.928917 2.702602 18 H 4.877691 1.801761 4.761703 2.435451 1.080416 19 O 4.936535 3.788631 5.092818 3.829279 3.341677 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571578 2.494551 0.000000 14 H 1.081260 2.431626 4.760948 0.000000 15 S 3.498095 5.080024 5.951229 4.265718 0.000000 16 O 2.669266 4.429607 5.849499 3.189789 1.414573 17 H 1.082010 3.716556 5.563084 1.800424 3.261848 18 H 4.021006 5.612233 5.935969 5.101673 3.130348 19 O 4.478995 5.478850 5.780172 5.240932 1.410813 16 17 18 19 16 O 0.000000 17 H 2.443887 0.000000 18 H 3.943039 3.727566 0.000000 19 O 2.621595 4.465068 3.484415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320678 0.7452027 0.6443831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6626491004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111494150215E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098391 -0.000110482 -0.000225830 2 6 0.000015457 0.000067412 -0.000062970 3 6 -0.000346676 0.000239552 0.000221354 4 6 -0.000568681 0.000218218 0.000293436 5 6 -0.000609646 0.000060984 0.000313715 6 6 -0.000226320 -0.000089971 0.000020387 7 1 -0.000051224 0.000046088 0.000038226 8 1 0.000040455 -0.000013055 -0.000039672 9 1 0.000019428 0.000009838 -0.000015575 10 6 -0.000513778 0.000442084 0.000500324 11 6 -0.000782417 0.000364477 0.000414085 12 1 -0.000075594 -0.000000403 0.000048039 13 1 -0.000015722 -0.000018272 -0.000001864 14 1 -0.000091062 0.000024658 0.000063211 15 16 0.001280673 -0.000699659 -0.000982692 16 8 0.001689396 -0.000344399 -0.000280204 17 1 -0.000059835 0.000037243 0.000022564 18 1 -0.000038263 0.000044240 0.000053305 19 8 0.000235417 -0.000278553 -0.000379839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689396 RMS 0.000405930 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005889267 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.25139 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541499 -1.188297 -0.250047 2 6 0 -1.477831 -1.389579 0.552313 3 6 0 -0.589311 -0.289840 0.961766 4 6 0 -0.901417 1.064490 0.437544 5 6 0 -2.076365 1.195330 -0.438443 6 6 0 -2.848914 0.140580 -0.763170 7 1 0 1.111435 0.233254 2.162292 8 1 0 -3.201164 -2.003458 -0.545842 9 1 0 -1.232398 -2.380692 0.934099 10 6 0 0.468591 -0.536709 1.759976 11 6 0 -0.141000 2.140764 0.707519 12 1 0 -2.288331 2.195421 -0.818150 13 1 0 -3.715683 0.238390 -1.414231 14 1 0 -0.339916 3.123592 0.303197 15 16 0 2.130998 -0.314441 -0.391327 16 8 0 2.024598 1.089537 -0.520185 17 1 0 0.747251 2.115693 1.324835 18 1 0 0.704109 -1.521666 2.136188 19 8 0 1.816593 -1.439881 -1.181124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 4.602620 3.453971 2.146491 2.778000 4.225101 8 H 1.089560 2.133698 3.468594 3.958306 3.392485 9 H 2.130201 1.090092 2.187690 3.496483 3.922255 10 C 3.677690 2.444257 1.348050 2.487888 3.782830 11 C 4.214496 3.778165 2.484645 1.345172 2.439818 12 H 3.440404 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.872929 4.661076 3.485316 2.138512 2.698792 15 S 4.755608 3.882013 3.038345 3.432785 4.470293 16 O 5.109868 4.423040 3.306264 3.078870 4.103142 17 H 4.920618 4.223116 2.775753 2.147188 3.453841 18 H 4.042181 2.699439 2.137661 3.485872 4.662813 19 O 4.463537 3.722978 3.420956 4.034791 4.759309 6 7 8 9 10 6 C 0.000000 7 H 4.924559 0.000000 8 H 2.183623 5.561958 0.000000 9 H 3.442478 3.719505 2.491701 0.000000 10 C 4.222656 1.080717 4.575505 2.641156 0.000000 11 C 3.673753 2.706206 5.301896 4.656829 2.940771 12 H 2.130645 4.928645 4.305578 5.012602 4.659602 13 H 1.088456 6.007713 2.458600 4.305921 5.308909 14 H 4.041110 3.730511 5.932474 5.611747 4.021653 15 S 5.014462 2.803650 5.595409 4.163962 2.727839 16 O 4.970984 2.960198 6.072551 4.976490 3.203899 17 H 4.603611 2.092257 6.004733 4.928403 2.702265 18 H 4.877839 1.801760 4.761992 2.435775 1.080344 19 O 4.943632 3.804611 5.089114 3.828268 3.359003 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571566 2.494517 0.000000 14 H 1.081200 2.432127 4.761276 0.000000 15 S 3.521003 5.100201 5.961177 4.290437 0.000000 16 O 2.702249 4.462413 5.871508 3.225875 1.413887 17 H 1.081987 3.716651 5.562780 1.800427 3.281084 18 H 4.021032 5.612446 5.936147 5.101791 3.143523 19 O 4.496683 5.495232 5.785932 5.261086 1.410406 16 17 18 19 16 O 0.000000 17 H 2.467531 0.000000 18 H 3.952010 3.727000 0.000000 19 O 2.622606 4.479445 3.499838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268587 0.7408204 0.6410288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2837365402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113441148203E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085956 -0.000097010 -0.000200396 2 6 0.000027974 0.000063971 -0.000073232 3 6 -0.000310698 0.000222008 0.000184584 4 6 -0.000524981 0.000201118 0.000257392 5 6 -0.000576836 0.000054686 0.000294817 6 6 -0.000228333 -0.000080497 0.000041916 7 1 -0.000047052 0.000042824 0.000034419 8 1 0.000037282 -0.000010635 -0.000035009 9 1 0.000020210 0.000010110 -0.000017058 10 6 -0.000450063 0.000408270 0.000420670 11 6 -0.000710563 0.000332172 0.000346898 12 1 -0.000071319 -0.000001961 0.000045685 13 1 -0.000017519 -0.000016664 0.000001999 14 1 -0.000081968 0.000021930 0.000052901 15 16 0.001172754 -0.000657882 -0.000830651 16 8 0.001548126 -0.000334460 -0.000225614 17 1 -0.000055230 0.000035065 0.000019330 18 1 -0.000031780 0.000040434 0.000043793 19 8 0.000214040 -0.000233477 -0.000362443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548126 RMS 0.000368001 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210470 at pt 95 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.51711 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540055 -1.190057 -0.253303 2 6 0 -1.477338 -1.388618 0.550882 3 6 0 -0.594230 -0.286050 0.964851 4 6 0 -0.910098 1.068140 0.441808 5 6 0 -2.086088 1.196487 -0.433385 6 6 0 -2.853170 0.139140 -0.762403 7 1 0 1.102679 0.241876 2.167826 8 1 0 -3.195032 -2.007449 -0.553274 9 1 0 -1.228185 -2.379638 0.930521 10 6 0 0.461074 -0.529781 1.766909 11 6 0 -0.153119 2.146228 0.713211 12 1 0 -2.302920 2.196928 -0.809380 13 1 0 -3.719964 0.234993 -1.413751 14 1 0 -0.356521 3.129663 0.312763 15 16 0 2.138423 -0.318836 -0.396353 16 8 0 2.044163 1.085608 -0.522844 17 1 0 0.737154 2.121918 1.327603 18 1 0 0.698297 -1.513766 2.144400 19 8 0 1.819292 -1.442745 -1.185790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875239 2.467528 1.347089 7 H 4.602370 3.453912 2.146009 2.777251 4.224431 8 H 1.089544 2.133678 3.468730 3.958580 3.392541 9 H 2.130151 1.090103 2.187736 3.496739 3.922359 10 C 3.677499 2.444129 1.347727 2.487842 3.782768 11 C 4.214547 3.778232 2.484728 1.344972 2.439889 12 H 3.440512 3.922759 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962252 3.468801 2.134277 14 H 4.873216 4.661308 3.485515 2.138452 2.699131 15 S 4.761056 3.887855 3.053087 3.452491 4.488215 16 O 5.125072 4.435724 3.325026 3.107815 4.132708 17 H 4.920218 4.222692 2.775334 2.146747 3.453723 18 H 4.042362 2.699695 2.137581 3.485971 4.662966 19 O 4.465120 3.726490 3.433408 4.050085 4.773223 6 7 8 9 10 6 C 0.000000 7 H 4.923975 0.000000 8 H 2.183677 5.561849 0.000000 9 H 3.442500 3.719702 2.491718 0.000000 10 C 4.222450 1.080669 4.575354 2.641043 0.000000 11 C 3.673705 2.705456 5.301910 4.656871 2.940839 12 H 2.130604 4.927889 4.305606 5.012710 4.659600 13 H 1.088473 6.007131 2.458560 4.305910 5.308724 14 H 4.041345 3.729590 5.932713 5.611935 4.021757 15 S 5.025906 2.821733 5.596586 4.164318 2.745487 16 O 4.993702 2.972874 6.084167 4.982816 3.218481 17 H 4.603255 2.091444 6.004286 4.927903 2.701984 18 H 4.877962 1.801764 4.762266 2.436097 1.080278 19 O 4.951113 3.820762 5.085510 3.826702 3.375898 11 12 13 14 15 11 C 0.000000 12 H 2.634862 0.000000 13 H 4.571561 2.494487 0.000000 14 H 1.081146 2.432626 4.761587 0.000000 15 S 3.543845 5.121053 5.971811 4.315059 0.000000 16 O 2.735104 4.496027 5.894270 3.261852 1.413276 17 H 1.081968 3.716770 5.562500 1.800438 3.300433 18 H 4.021041 5.612609 5.936297 5.101860 3.155511 19 O 4.514127 5.511945 5.792247 5.280790 1.410045 16 17 18 19 16 O 0.000000 17 H 2.491258 0.000000 18 H 3.960087 3.726508 0.000000 19 O 2.623477 4.493884 3.514518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220604 0.7364552 0.6376226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9110383594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115209241416E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073419 -0.000084412 -0.000176637 2 6 0.000038653 0.000060430 -0.000082130 3 6 -0.000277073 0.000205028 0.000151102 4 6 -0.000483341 0.000185043 0.000224094 5 6 -0.000544043 0.000048872 0.000276110 6 6 -0.000229209 -0.000072354 0.000060512 7 1 -0.000043238 0.000039571 0.000030749 8 1 0.000034031 -0.000008451 -0.000030695 9 1 0.000020722 0.000010494 -0.000018409 10 6 -0.000394352 0.000376502 0.000352094 11 6 -0.000645661 0.000302890 0.000289099 12 1 -0.000066981 -0.000003395 0.000043267 13 1 -0.000018969 -0.000015269 0.000005389 14 1 -0.000073992 0.000019436 0.000044406 15 16 0.001073366 -0.000615753 -0.000700841 16 8 0.001418674 -0.000323723 -0.000176969 17 1 -0.000050871 0.000032871 0.000016112 18 1 -0.000026319 0.000037040 0.000035763 19 8 0.000195183 -0.000194819 -0.000343016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418674 RMS 0.000334014 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623844 at pt 95 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.78283 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538700 -1.191772 -0.256436 2 6 0 -1.476614 -1.387623 0.549147 3 6 0 -0.599048 -0.282187 0.967612 4 6 0 -0.918884 1.071815 0.445878 5 6 0 -2.096157 1.197643 -0.428171 6 6 0 -2.857851 0.137722 -0.761231 7 1 0 1.093854 0.250655 2.173273 8 1 0 -3.188972 -2.011398 -0.560467 9 1 0 -1.223442 -2.378566 0.926347 10 6 0 0.453849 -0.522761 1.773297 11 6 0 -0.165222 2.151722 0.718418 12 1 0 -2.318031 2.198399 -0.800341 13 1 0 -3.724940 0.231622 -1.412499 14 1 0 -0.373046 3.135638 0.321575 15 16 0 2.145900 -0.323381 -0.401008 16 8 0 2.063881 1.081494 -0.525107 17 1 0 0.726951 2.128363 1.330059 18 1 0 0.693005 -1.505830 2.151783 19 8 0 1.822001 -1.445388 -1.190636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870693 2.523997 1.485874 0.000000 5 C 2.436112 2.832417 2.525756 1.471654 0.000000 6 C 1.457474 2.439587 2.875311 2.467637 1.347048 7 H 4.602122 3.453844 2.145566 2.776565 4.223797 8 H 1.089530 2.133661 3.468848 3.958817 3.392594 9 H 2.130108 1.090112 2.187779 3.496961 3.922451 10 C 3.677328 2.444016 1.347441 2.487792 3.782695 11 C 4.214580 3.778274 2.484796 1.344798 2.439967 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962338 3.468925 2.134252 14 H 4.873462 4.661495 3.485680 2.138400 2.699455 15 S 4.766600 3.893329 3.067500 3.472274 4.506584 16 O 5.140396 4.448108 3.343505 3.136844 4.162787 17 H 4.919831 4.222283 2.774958 2.146355 3.453628 18 H 4.042532 2.699937 2.137514 3.486051 4.663084 19 O 4.466852 3.729752 3.445657 4.065335 4.787372 6 7 8 9 10 6 C 0.000000 7 H 4.923417 0.000000 8 H 2.183727 5.561728 0.000000 9 H 3.442516 3.719877 2.491734 0.000000 10 C 4.222254 1.080629 4.575220 2.640954 0.000000 11 C 3.673664 2.704797 5.301903 4.656884 2.940897 12 H 2.130569 4.927174 4.305632 5.012802 4.659575 13 H 1.088490 6.006571 2.458528 4.305900 5.308546 14 H 4.041562 3.728768 5.932910 5.612074 4.021833 15 S 5.037846 2.839584 5.597828 4.163906 2.762316 16 O 5.016961 2.985381 6.095875 4.988509 3.232414 17 H 4.602928 2.090793 6.003845 4.927415 2.701760 18 H 4.878062 1.801771 4.762525 2.436417 1.080218 19 O 4.958996 3.837010 5.082060 3.824548 3.392341 11 12 13 14 15 11 C 0.000000 12 H 2.635032 0.000000 13 H 4.571562 2.494462 0.000000 14 H 1.081095 2.433122 4.761882 0.000000 15 S 3.566586 5.142521 5.983134 4.339589 0.000000 16 O 2.767787 4.530384 5.917786 3.297725 1.412729 17 H 1.081953 3.716910 5.562246 1.800454 3.319798 18 H 4.021041 5.612725 5.936420 5.101897 3.166359 19 O 4.531307 5.528959 5.799150 5.300077 1.409724 16 17 18 19 16 O 0.000000 17 H 2.514947 0.000000 18 H 3.967277 3.726089 0.000000 19 O 2.624228 4.508297 3.528463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176802 0.7321123 0.6341693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5450085443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116816809258E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061361 -0.000072783 -0.000154992 2 6 0.000047186 0.000056966 -0.000089332 3 6 -0.000246267 0.000188794 0.000121280 4 6 -0.000444140 0.000169950 0.000193860 5 6 -0.000511888 0.000043592 0.000258254 6 6 -0.000228710 -0.000065425 0.000076086 7 1 -0.000039750 0.000036365 0.000027260 8 1 0.000030835 -0.000006499 -0.000026800 9 1 0.000020917 0.000011001 -0.000019560 10 6 -0.000345654 0.000346719 0.000293157 11 6 -0.000586477 0.000276056 0.000239015 12 1 -0.000062682 -0.000004703 0.000040924 13 1 -0.000020029 -0.000014072 0.000008303 14 1 -0.000066891 0.000017138 0.000037342 15 16 0.000982324 -0.000573747 -0.000590628 16 8 0.001299679 -0.000312347 -0.000133796 17 1 -0.000046720 0.000030664 0.000012925 18 1 -0.000021726 0.000034004 0.000028993 19 8 0.000178629 -0.000161673 -0.000322290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299679 RMS 0.000303524 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143884 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.04855 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537452 -1.193438 -0.259435 2 6 0 -1.475665 -1.386596 0.547105 3 6 0 -0.603750 -0.278266 0.970033 4 6 0 -0.927751 1.075507 0.449737 5 6 0 -2.106553 1.198794 -0.422807 6 6 0 -2.862961 0.136330 -0.759647 7 1 0 1.084988 0.259566 2.178593 8 1 0 -3.183026 -2.015290 -0.567395 9 1 0 -1.218179 -2.377475 0.921570 10 6 0 0.446909 -0.515668 1.779147 11 6 0 -0.177287 2.157234 0.723131 12 1 0 -2.333634 2.199827 -0.791042 13 1 0 -3.730620 0.228282 -1.410460 14 1 0 -0.389494 3.141524 0.329674 15 16 0 2.153420 -0.328057 -0.405308 16 8 0 2.083724 1.077208 -0.526948 17 1 0 0.716708 2.134989 1.332124 18 1 0 0.688209 -1.497867 2.158368 19 8 0 1.824727 -1.447818 -1.195633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870919 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 4.601877 3.453773 2.145162 2.775937 4.223194 8 H 1.089517 2.133647 3.468948 3.959022 3.392644 9 H 2.130069 1.090122 2.187819 3.497151 3.922532 10 C 3.677172 2.443918 1.347186 2.487742 3.782612 11 C 4.214595 3.778293 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497831 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469034 2.134232 14 H 4.873670 4.661642 3.485818 2.138354 2.699763 15 S 4.772257 3.898442 3.081563 3.492093 4.525367 16 O 5.155837 4.460175 3.361663 3.165896 4.193334 17 H 4.919455 4.221885 2.774620 2.146009 3.453556 18 H 4.042689 2.700167 2.137458 3.486116 4.663169 19 O 4.468756 3.732756 3.457667 4.080508 4.801747 6 7 8 9 10 6 C 0.000000 7 H 4.922880 0.000000 8 H 2.183774 5.561598 0.000000 9 H 3.442530 3.720037 2.491750 0.000000 10 C 4.222063 1.080597 4.575102 2.640887 0.000000 11 C 3.673626 2.704229 5.301875 4.656868 2.940951 12 H 2.130538 4.926492 4.305659 5.012881 4.659528 13 H 1.088506 6.006027 2.458503 4.305891 5.308371 14 H 4.041763 3.728040 5.933067 5.612166 4.021889 15 S 5.050276 2.857165 5.599168 4.162740 2.778349 16 O 5.040743 2.997660 6.107686 4.993556 3.245688 17 H 4.602627 2.090299 6.003408 4.926933 2.701592 18 H 4.878137 1.801781 4.762769 2.436739 1.080162 19 O 4.967295 3.853281 5.078808 3.821791 3.408313 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571569 2.494441 0.000000 14 H 1.081049 2.433614 4.762160 0.000000 15 S 3.589183 5.164556 5.995146 4.364012 0.000000 16 O 2.800236 4.565421 5.942042 3.333468 1.412241 17 H 1.081940 3.717072 5.562016 1.800473 3.339073 18 H 4.021039 5.612798 5.936512 5.101913 3.176120 19 O 4.548198 5.546257 5.806663 5.318965 1.409438 16 17 18 19 16 O 0.000000 17 H 2.538461 0.000000 18 H 3.973588 3.725739 0.000000 19 O 2.624875 4.522583 3.541681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137232 0.7277954 0.6306740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1860447927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118280017692E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050151 -0.000062154 -0.000135616 2 6 0.000053481 0.000053668 -0.000094760 3 6 -0.000218460 0.000173399 0.000095183 4 6 -0.000407537 0.000155780 0.000166730 5 6 -0.000480778 0.000038844 0.000241655 6 6 -0.000226744 -0.000059550 0.000088745 7 1 -0.000036559 0.000033228 0.000023960 8 1 0.000027785 -0.000004754 -0.000023349 9 1 0.000020785 0.000011621 -0.000020482 10 6 -0.000303097 0.000318794 0.000242625 11 6 -0.000532016 0.000251264 0.000195227 12 1 -0.000058488 -0.000005902 0.000038744 13 1 -0.000020688 -0.000013052 0.000010773 14 1 -0.000060470 0.000015010 0.000031389 15 16 0.000899257 -0.000532311 -0.000497321 16 8 0.001189858 -0.000300441 -0.000095637 17 1 -0.000042749 0.000028447 0.000009772 18 1 -0.000017876 0.000031276 0.000023286 19 8 0.000164146 -0.000133166 -0.000300923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189858 RMS 0.000276102 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007787332 at pt 143 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.31427 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536327 -1.195050 -0.262294 2 6 0 -1.474503 -1.385538 0.544754 3 6 0 -0.608327 -0.274299 0.972106 4 6 0 -0.936678 1.079207 0.453373 5 6 0 -2.117266 1.199936 -0.417290 6 6 0 -2.868501 0.134964 -0.757646 7 1 0 1.076108 0.268582 2.183753 8 1 0 -3.177223 -2.019113 -0.574050 9 1 0 -1.212420 -2.376361 0.916191 10 6 0 0.440246 -0.508519 1.784469 11 6 0 -0.189280 2.162747 0.727328 12 1 0 -2.349707 2.201209 -0.781477 13 1 0 -3.737005 0.224976 -1.407629 14 1 0 -0.405850 3.147316 0.337078 15 16 0 2.160981 -0.332844 -0.409272 16 8 0 2.103659 1.072760 -0.528344 17 1 0 0.706506 2.141749 1.333711 18 1 0 0.683882 -1.489892 2.164189 19 8 0 1.827476 -1.450039 -1.200753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 4.601636 3.453700 2.144791 2.775362 4.222615 8 H 1.089504 2.133634 3.469035 3.959195 3.392692 9 H 2.130036 1.090131 2.187857 3.497311 3.922603 10 C 3.677030 2.443833 1.346958 2.487691 3.782516 11 C 4.214591 3.778287 2.484897 1.344512 2.440140 12 H 3.440777 3.922960 3.497942 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469131 2.134215 14 H 4.873841 4.661750 3.485931 2.138312 2.700057 15 S 4.778044 3.903213 3.095271 3.511913 4.544544 16 O 5.171384 4.471913 3.379466 3.194911 4.224300 17 H 4.919088 4.221493 2.774317 2.145703 3.453506 18 H 4.042833 2.700386 2.137412 3.486169 4.663222 19 O 4.470850 3.735508 3.469412 4.095578 4.816344 6 7 8 9 10 6 C 0.000000 7 H 4.922360 0.000000 8 H 2.183819 5.561461 0.000000 9 H 3.442541 3.720188 2.491765 0.000000 10 C 4.221875 1.080571 4.574996 2.640842 0.000000 11 C 3.673592 2.703746 5.301824 4.656822 2.941005 12 H 2.130512 4.925834 4.305685 5.012948 4.659457 13 H 1.088521 6.005495 2.458484 4.305882 5.308194 14 H 4.041948 3.727401 5.933183 5.612214 4.021934 15 S 5.063191 2.874446 5.600632 4.160848 2.793616 16 O 5.065019 3.009657 6.119598 4.997950 3.258295 17 H 4.602351 2.089960 6.002972 4.926451 2.701481 18 H 4.878186 1.801792 4.762999 2.437065 1.080110 19 O 4.976020 3.869508 5.075786 3.818441 3.423801 11 12 13 14 15 11 C 0.000000 12 H 2.635416 0.000000 13 H 4.571580 2.494426 0.000000 14 H 1.081006 2.434104 4.762423 0.000000 15 S 3.611587 5.187125 6.007838 4.388300 0.000000 16 O 2.832376 4.601080 5.967012 3.369032 1.411803 17 H 1.081930 3.717255 5.561811 1.800493 3.358139 18 H 4.021039 5.612827 5.936572 5.101917 3.184852 19 O 4.564759 5.563835 5.814801 5.337448 1.409182 16 17 18 19 16 O 0.000000 17 H 2.561645 0.000000 18 H 3.979031 3.725456 0.000000 19 O 2.625439 4.536632 3.554184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101933 0.7235072 0.6271417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8344882859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119612972223E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039968 -0.000052471 -0.000118491 2 6 0.000057620 0.000050564 -0.000098514 3 6 -0.000193622 0.000158853 0.000072661 4 6 -0.000373511 0.000142454 0.000142557 5 6 -0.000450944 0.000034595 0.000226490 6 6 -0.000223383 -0.000054559 0.000098776 7 1 -0.000033636 0.000030181 0.000020885 8 1 0.000024932 -0.000003191 -0.000020328 9 1 0.000020343 0.000012332 -0.000021166 10 6 -0.000265927 0.000292584 0.000199400 11 6 -0.000481506 0.000228206 0.000156555 12 1 -0.000054435 -0.000007018 0.000036777 13 1 -0.000020961 -0.000012185 0.000012843 14 1 -0.000054593 0.000013038 0.000026306 15 16 0.000823672 -0.000491836 -0.000418375 16 8 0.001088083 -0.000288093 -0.000062036 17 1 -0.000038944 0.000026238 0.000006643 18 1 -0.000014662 0.000028810 0.000018485 19 8 0.000151506 -0.000108503 -0.000279468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088083 RMS 0.000251355 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008570436 at pt 143 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.57999 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535338 -1.196605 -0.265015 2 6 0 -1.473146 -1.384448 0.542099 3 6 0 -0.612777 -0.270299 0.973831 4 6 0 -0.945645 1.082904 0.456778 5 6 0 -2.128289 1.201068 -0.411607 6 6 0 -2.874469 0.133626 -0.755226 7 1 0 1.067234 0.277675 2.188723 8 1 0 -3.171586 -2.022857 -0.580436 9 1 0 -1.206195 -2.375220 0.910220 10 6 0 0.433848 -0.501334 1.789275 11 6 0 -0.201165 2.168242 0.730983 12 1 0 -2.366238 2.202545 -0.771623 13 1 0 -3.744089 0.221705 -1.404003 14 1 0 -0.422084 3.153009 0.343789 15 16 0 2.168584 -0.337723 -0.412915 16 8 0 2.123649 1.068165 -0.529272 17 1 0 0.696430 2.148598 1.334716 18 1 0 0.679995 -1.481918 2.169277 19 8 0 1.830258 -1.452057 -1.205974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467884 1.346956 7 H 4.601397 3.453629 2.144452 2.774834 4.222054 8 H 1.089493 2.133624 3.469108 3.959341 3.392737 9 H 2.130007 1.090139 2.187894 3.497444 3.922667 10 C 3.676897 2.443760 1.346754 2.487641 3.782406 11 C 4.214566 3.778257 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498027 2.186470 1.090498 13 H 2.184028 3.394735 3.962485 3.469217 2.134201 14 H 4.873974 4.661821 3.486023 2.138274 2.700339 15 S 4.783977 3.907670 3.108630 3.531709 4.564099 16 O 5.187019 4.483311 3.396885 3.223829 4.255641 17 H 4.918723 4.221103 2.774044 2.145434 3.453476 18 H 4.042962 2.700597 2.137374 3.486211 4.663243 19 O 4.473152 3.738022 3.480880 4.110524 4.831168 6 7 8 9 10 6 C 0.000000 7 H 4.921850 0.000000 8 H 2.183861 5.561321 0.000000 9 H 3.442551 3.720336 2.491782 0.000000 10 C 4.221685 1.080552 4.574901 2.640820 0.000000 11 C 3.673559 2.703347 5.301748 4.656743 2.941064 12 H 2.130491 4.925190 4.305712 5.013005 4.659360 13 H 1.088535 6.004968 2.458471 4.305874 5.308010 14 H 4.042116 3.726847 5.933257 5.612217 4.021973 15 S 5.076587 2.891402 5.602246 4.158271 2.808152 16 O 5.089755 3.021321 6.131602 5.001689 3.270231 17 H 4.602096 2.089778 6.002532 4.925962 2.701427 18 H 4.878208 1.801804 4.763215 2.437402 1.080063 19 O 4.985181 3.885634 5.073023 3.814519 3.438801 11 12 13 14 15 11 C 0.000000 12 H 2.635630 0.000000 13 H 4.571596 2.494415 0.000000 14 H 1.080967 2.434596 4.762671 0.000000 15 S 3.633741 5.210205 6.021206 4.412411 0.000000 16 O 2.864118 4.637309 5.992662 3.404345 1.411410 17 H 1.081922 3.717460 5.561629 1.800514 3.376869 18 H 4.021044 5.612815 5.936597 5.101914 3.192616 19 O 4.580944 5.581698 5.823577 5.355506 1.408953 16 17 18 19 16 O 0.000000 17 H 2.584326 0.000000 18 H 3.983619 3.725238 0.000000 19 O 2.625932 4.550317 3.565994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070939 0.7192493 0.6235775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4906325675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120827966118E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030835 -0.000043665 -0.000103445 2 6 0.000059808 0.000047636 -0.000100807 3 6 -0.000171590 0.000145143 0.000053424 4 6 -0.000341953 0.000129911 0.000121046 5 6 -0.000422482 0.000030799 0.000212799 6 6 -0.000218796 -0.000050282 0.000106545 7 1 -0.000030958 0.000027246 0.000018051 8 1 0.000022297 -0.000001781 -0.000017706 9 1 0.000019628 0.000013107 -0.000021641 10 6 -0.000233499 0.000267959 0.000162538 11 6 -0.000434356 0.000206651 0.000122056 12 1 -0.000050530 -0.000008087 0.000035040 13 1 -0.000020890 -0.000011452 0.000014578 14 1 -0.000049154 0.000011207 0.000021909 15 16 0.000754979 -0.000452654 -0.000351527 16 8 0.000993456 -0.000275360 -0.000032530 17 1 -0.000035315 0.000024050 0.000003544 18 1 -0.000011996 0.000026567 0.000014459 19 8 0.000140515 -0.000086995 -0.000258334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993456 RMS 0.000228942 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009519105 at pt 143 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84571 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534496 -1.198100 -0.267601 2 6 0 -1.471611 -1.383329 0.539145 3 6 0 -0.617100 -0.266278 0.975210 4 6 0 -0.954635 1.086590 0.459945 5 6 0 -2.139618 1.202189 -0.405744 6 6 0 -2.880864 0.132318 -0.752384 7 1 0 1.058382 0.286817 2.193481 8 1 0 -3.166134 -2.026513 -0.586564 9 1 0 -1.199538 -2.374046 0.903666 10 6 0 0.427700 -0.494130 1.793579 11 6 0 -0.212894 2.173697 0.734054 12 1 0 -2.383221 2.203836 -0.761449 13 1 0 -3.751872 0.218473 -1.399579 14 1 0 -0.438156 3.158587 0.349791 15 16 0 2.176233 -0.342674 -0.416255 16 8 0 2.143654 1.063436 -0.529707 17 1 0 0.686575 2.155483 1.335026 18 1 0 0.676515 -1.473958 2.173668 19 8 0 1.833087 -1.453870 -1.211278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875429 2.467942 1.346934 7 H 4.601160 3.453561 2.144140 2.774351 4.221502 8 H 1.089482 2.133616 3.469171 3.959459 3.392779 9 H 2.129982 1.090147 2.187931 3.497552 3.922724 10 C 3.676771 2.443699 1.346571 2.487591 3.782281 11 C 4.214518 3.778199 2.484958 1.344291 2.440334 12 H 3.440922 3.923051 3.498090 2.186527 1.090488 13 H 2.184046 3.394703 3.962499 3.469292 2.134190 14 H 4.874068 4.661854 3.486097 2.138237 2.700611 15 S 4.790075 3.911844 3.121653 3.551458 4.584025 16 O 5.202724 4.494357 3.413895 3.252590 4.287312 17 H 4.918357 4.220709 2.773799 2.145197 3.453464 18 H 4.043078 2.700801 2.137342 3.486244 4.663232 19 O 4.475681 3.740319 3.492065 4.125326 4.846227 6 7 8 9 10 6 C 0.000000 7 H 4.921347 0.000000 8 H 2.183901 5.561177 0.000000 9 H 3.442560 3.720487 2.491800 0.000000 10 C 4.221489 1.080536 4.574815 2.640821 0.000000 11 C 3.673526 2.703033 5.301643 4.656630 2.941132 12 H 2.130474 4.924551 4.305739 5.013055 4.659235 13 H 1.088548 6.004439 2.458463 4.305868 5.307814 14 H 4.042267 3.726377 5.933286 5.612175 4.022012 15 S 5.090465 2.908019 5.604035 4.155056 2.821998 16 O 5.114915 3.032607 6.143685 5.004775 3.281489 17 H 4.601859 2.089760 6.002080 4.925457 2.701432 18 H 4.878201 1.801816 4.763418 2.437753 1.080018 19 O 4.994788 3.901607 5.070542 3.810056 3.453314 11 12 13 14 15 11 C 0.000000 12 H 2.635860 0.000000 13 H 4.571614 2.494410 0.000000 14 H 1.080930 2.435094 4.762906 0.000000 15 S 3.655580 5.233784 6.035250 4.436293 0.000000 16 O 2.895357 4.674058 6.018959 3.439320 1.411056 17 H 1.081917 3.717687 5.561464 1.800535 3.395123 18 H 4.021060 5.612759 5.936583 5.101911 3.199478 19 O 4.596694 5.599858 5.833005 5.373104 1.408746 16 17 18 19 16 O 0.000000 17 H 2.606315 0.000000 18 H 3.987367 3.725085 0.000000 19 O 2.626370 4.563505 3.577138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044293 0.7150222 0.6199860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1547440596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121935776231E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022678 -0.000035627 -0.000090261 2 6 0.000060325 0.000044842 -0.000101912 3 6 -0.000152112 0.000132201 0.000037095 4 6 -0.000312690 0.000118115 0.000101882 5 6 -0.000395393 0.000027422 0.000200521 6 6 -0.000213233 -0.000046620 0.000112457 7 1 -0.000028506 0.000024437 0.000015469 8 1 0.000019878 -0.000000500 -0.000015435 9 1 0.000018680 0.000013932 -0.000021941 10 6 -0.000205275 0.000244819 0.000131223 11 6 -0.000390151 0.000186416 0.000090978 12 1 -0.000046774 -0.000009133 0.000033545 13 1 -0.000020519 -0.000010832 0.000016047 14 1 -0.000044080 0.000009509 0.000018059 15 16 0.000692576 -0.000415004 -0.000294781 16 8 0.000905281 -0.000262290 -0.000006671 17 1 -0.000031885 0.000021901 0.000000482 18 1 -0.000009799 0.000024513 0.000011093 19 8 0.000130998 -0.000068101 -0.000237849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905281 RMS 0.000208583 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010659155 at pt 143 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.11143 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533813 -1.199534 -0.270056 2 6 0 -1.469922 -1.382180 0.535896 3 6 0 -0.621300 -0.262247 0.976246 4 6 0 -0.963631 1.090252 0.462865 5 6 0 -2.151252 1.203299 -0.399679 6 6 0 -2.887688 0.131041 -0.749111 7 1 0 1.049563 0.295977 2.198012 8 1 0 -3.160886 -2.030072 -0.592449 9 1 0 -1.192485 -2.372838 0.896535 10 6 0 0.421786 -0.486929 1.797400 11 6 0 -0.224416 2.179086 0.736492 12 1 0 -2.400657 2.205086 -0.750910 13 1 0 -3.760352 0.215286 -1.394344 14 1 0 -0.454012 3.164035 0.355051 15 16 0 2.183933 -0.347682 -0.419305 16 8 0 2.163632 1.058588 -0.529624 17 1 0 0.677043 2.162352 1.334513 18 1 0 0.673404 -1.466029 2.177399 19 8 0 1.835975 -1.455475 -1.216648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875422 2.467989 1.346914 7 H 4.600923 3.453497 2.143853 2.773906 4.220953 8 H 1.089472 2.133609 3.469222 3.959551 3.392818 9 H 2.129962 1.090154 2.187967 3.497633 3.922775 10 C 3.676649 2.443650 1.346404 2.487541 3.782136 11 C 4.214443 3.778113 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498129 2.186584 1.090478 13 H 2.184065 3.394672 3.962497 3.469358 2.134182 14 H 4.874122 4.661850 3.486155 2.138202 2.700874 15 S 4.796359 3.915770 3.134357 3.571139 4.604320 16 O 5.218476 4.505041 3.430466 3.281130 4.319266 17 H 4.917979 4.220303 2.773577 2.144989 3.453470 18 H 4.043179 2.701001 2.137315 3.486270 4.663188 19 O 4.478459 3.742424 3.502967 4.139962 4.861533 6 7 8 9 10 6 C 0.000000 7 H 4.920842 0.000000 8 H 2.183939 5.561030 0.000000 9 H 3.442569 3.720644 2.491820 0.000000 10 C 4.221283 1.080525 4.574736 2.640849 0.000000 11 C 3.673489 2.702806 5.301504 4.656477 2.941213 12 H 2.130461 4.923906 4.305766 5.013097 4.659078 13 H 1.088561 6.003900 2.458460 4.305863 5.307600 14 H 4.042400 3.725990 5.933267 5.612086 4.022055 15 S 5.104831 2.924284 5.606024 4.151252 2.835195 16 O 5.140463 3.043472 6.155831 5.007208 3.292065 17 H 4.601633 2.089918 6.001608 4.924927 2.701501 18 H 4.878163 1.801828 4.763610 2.438125 1.079976 19 O 5.004860 3.917388 5.068373 3.805084 3.467348 11 12 13 14 15 11 C 0.000000 12 H 2.636108 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.080896 2.435601 4.763128 0.000000 15 S 3.677032 5.257856 6.049973 4.459881 0.000000 16 O 2.925976 4.711280 6.045866 3.473848 1.410736 17 H 1.081914 3.717936 5.561313 1.800556 3.412750 18 H 4.021088 5.612657 5.936527 5.101912 3.205506 19 O 4.611941 5.618333 5.843107 5.390190 1.408559 16 17 18 19 16 O 0.000000 17 H 2.627403 0.000000 18 H 3.990293 3.724999 0.000000 19 O 2.626761 4.576049 3.587651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022056 0.7108261 0.6163720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8270889050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122945967467E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015384 -0.000028264 -0.000078686 2 6 0.000059448 0.000042144 -0.000102105 3 6 -0.000134914 0.000119974 0.000023274 4 6 -0.000285547 0.000107049 0.000084719 5 6 -0.000369628 0.000024434 0.000189574 6 6 -0.000206975 -0.000043477 0.000116923 7 1 -0.000026273 0.000021766 0.000013144 8 1 0.000017653 0.000000673 -0.000013468 9 1 0.000017546 0.000014794 -0.000022113 10 6 -0.000180780 0.000223068 0.000104732 11 6 -0.000348591 0.000167353 0.000062747 12 1 -0.000043149 -0.000010182 0.000032272 13 1 -0.000019892 -0.000010316 0.000017316 14 1 -0.000039324 0.000007941 0.000014651 15 16 0.000635873 -0.000379064 -0.000246443 16 8 0.000823062 -0.000248943 0.000015957 17 1 -0.000028686 0.000019796 -0.000002552 18 1 -0.000008008 0.000022621 0.000008296 19 8 0.000122800 -0.000051368 -0.000218235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823062 RMS 0.000190051 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022826 at pt 191 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.37715 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533305 -1.200904 -0.272383 2 6 0 -1.468097 -1.381004 0.532352 3 6 0 -0.625382 -0.258222 0.976941 4 6 0 -0.972612 1.093879 0.465528 5 6 0 -2.163192 1.204399 -0.393387 6 6 0 -2.894947 0.129801 -0.745394 7 1 0 1.040780 0.305124 2.202306 8 1 0 -3.155861 -2.033525 -0.598104 9 1 0 -1.185069 -2.371595 0.888828 10 6 0 0.416085 -0.479751 1.800755 11 6 0 -0.235668 2.184380 0.738233 12 1 0 -2.418544 2.206298 -0.739959 13 1 0 -3.769540 0.212152 -1.388275 14 1 0 -0.469588 3.169329 0.359519 15 16 0 2.191692 -0.352726 -0.422074 16 8 0 2.183537 1.053639 -0.528994 17 1 0 0.667944 2.169149 1.333035 18 1 0 0.670621 -1.458148 2.180506 19 8 0 1.838940 -1.456865 -1.222074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436617 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 4.600684 3.453438 2.143589 2.773496 4.220398 8 H 1.089463 2.133604 3.469264 3.959615 3.392853 9 H 2.129946 1.090160 2.188003 3.497689 3.922822 10 C 3.676529 2.443613 1.346253 2.487493 3.781969 11 C 4.214336 3.777993 2.484987 1.344115 2.440549 12 H 3.441050 3.923120 3.498147 2.186640 1.090467 13 H 2.184082 3.394643 3.962478 3.469415 2.134177 14 H 4.874132 4.661805 3.486200 2.138168 2.701132 15 S 4.802855 3.919482 3.146757 3.590727 4.624984 16 O 5.234254 4.515349 3.446570 3.309375 4.351456 17 H 4.917583 4.219876 2.773378 2.144807 3.453493 18 H 4.043264 2.701199 2.137292 3.486289 4.663109 19 O 4.481513 3.744363 3.513587 4.154409 4.877100 6 7 8 9 10 6 C 0.000000 7 H 4.920327 0.000000 8 H 2.183976 5.560879 0.000000 9 H 3.442579 3.720813 2.491843 0.000000 10 C 4.221062 1.080517 4.574663 2.640904 0.000000 11 C 3.673446 2.702672 5.301325 4.656280 2.941314 12 H 2.130453 4.923242 4.305794 5.013134 4.658885 13 H 1.088573 6.003341 2.458462 4.305861 5.307363 14 H 4.042515 3.725688 5.933195 5.611944 4.022110 15 S 5.119694 2.940193 5.608244 4.146903 2.847785 16 O 5.166363 3.053878 6.168025 5.008987 3.301954 17 H 4.601413 2.090270 6.001105 4.924361 2.701642 18 H 4.878089 1.801839 4.763791 2.438525 1.079936 19 O 5.015418 3.932943 5.066548 3.799640 3.480913 11 12 13 14 15 11 C 0.000000 12 H 2.636376 0.000000 13 H 4.571649 2.494419 0.000000 14 H 1.080864 2.436126 4.763336 0.000000 15 S 3.698013 5.282417 6.065387 4.483098 0.000000 16 O 2.955841 4.748924 6.073351 3.507801 1.410447 17 H 1.081913 3.718211 5.561172 1.800576 3.429588 18 H 4.021135 5.612506 5.936424 5.101923 3.210769 19 O 4.626605 5.637142 5.853912 5.406700 1.408388 16 17 18 19 16 O 0.000000 17 H 2.647364 0.000000 18 H 3.992416 3.724984 0.000000 19 O 2.627116 4.587788 3.597571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004323 0.7066609 0.6127402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5079659969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867177549E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008821 -0.000021484 -0.000068471 2 6 0.000057439 0.000039504 -0.000101663 3 6 -0.000119737 0.000108416 0.000011610 4 6 -0.000260340 0.000096733 0.000069247 5 6 -0.000345127 0.000021823 0.000179868 6 6 -0.000200294 -0.000040806 0.000120299 7 1 -0.000024244 0.000019235 0.000011065 8 1 0.000015607 0.000001744 -0.000011769 9 1 0.000016264 0.000015690 -0.000022201 10 6 -0.000159595 0.000202642 0.000082403 11 6 -0.000309481 0.000149319 0.000036898 12 1 -0.000039642 -0.000011248 0.000031214 13 1 -0.000019046 -0.000009895 0.000018455 14 1 -0.000034851 0.000006497 0.000011606 15 16 0.000584321 -0.000344988 -0.000205110 16 8 0.000746450 -0.000235370 0.000035743 17 1 -0.000025773 0.000017747 -0.000005555 18 1 -0.000006571 0.000020868 0.000005990 19 8 0.000115798 -0.000036426 -0.000199629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746450 RMS 0.000173173 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013644627 at pt 191 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64286 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532990 -1.202204 -0.274584 2 6 0 -1.466158 -1.379807 0.528511 3 6 0 -0.629348 -0.254218 0.977294 4 6 0 -0.981554 1.097456 0.467916 5 6 0 -2.175437 1.205487 -0.386844 6 6 0 -2.902649 0.128603 -0.741214 7 1 0 1.032035 0.314223 2.206361 8 1 0 -3.151087 -2.036861 -0.603540 9 1 0 -1.177324 -2.370319 0.880535 10 6 0 0.410576 -0.472622 1.803661 11 6 0 -0.246583 2.189548 0.739204 12 1 0 -2.436881 2.207476 -0.728545 13 1 0 -3.779451 0.209083 -1.381336 14 1 0 -0.484805 3.174445 0.363129 15 16 0 2.199516 -0.357788 -0.424568 16 8 0 2.203317 1.048610 -0.527785 17 1 0 0.659394 2.175815 1.330440 18 1 0 0.668122 -1.450339 2.183029 19 8 0 1.842000 -1.458028 -1.227544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486788 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875364 2.468051 1.346883 7 H 4.600439 3.453387 2.143344 2.773118 4.219827 8 H 1.089453 2.133600 3.469297 3.959651 3.392885 9 H 2.129935 1.090165 2.188041 3.497720 3.922864 10 C 3.676408 2.443588 1.346115 2.487446 3.781775 11 C 4.214191 3.777836 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498142 2.186696 1.090456 13 H 2.184101 3.394615 3.962439 3.469461 2.134173 14 H 4.874094 4.661717 3.486232 2.138135 2.701387 15 S 4.809588 3.923015 3.158863 3.610190 4.646015 16 O 5.250036 4.525264 3.462169 3.337246 4.383829 17 H 4.917157 4.219420 2.773198 2.144649 3.453530 18 H 4.043334 2.701399 2.137272 3.486302 4.662991 19 O 4.484876 3.746165 3.523923 4.168638 4.892942 6 7 8 9 10 6 C 0.000000 7 H 4.919796 0.000000 8 H 2.184012 5.560724 0.000000 9 H 3.442590 3.721000 2.491870 0.000000 10 C 4.220820 1.080511 4.574594 2.640992 0.000000 11 C 3.673394 2.702639 5.301098 4.656032 2.941441 12 H 2.130449 4.922546 4.305823 5.013165 4.658649 13 H 1.088584 6.002751 2.458469 4.305861 5.307094 14 H 4.042610 3.725476 5.933062 5.611746 4.022180 15 S 5.135068 2.955740 5.610728 4.142055 2.859807 16 O 5.192577 3.063785 6.180252 5.010107 3.311149 17 H 4.601193 2.090842 6.000557 4.923746 2.701864 18 H 4.877977 1.801848 4.763962 2.438959 1.079898 19 O 5.026490 3.948242 5.065111 3.793756 3.494024 11 12 13 14 15 11 C 0.000000 12 H 2.636668 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.080834 2.436675 4.763530 0.000000 15 S 3.718425 5.307462 6.081512 4.505853 0.000000 16 O 2.984796 4.786932 6.101382 3.541030 1.410186 17 H 1.081916 3.718514 5.561035 1.800595 3.445456 18 H 4.021205 5.612301 5.936268 5.101950 3.215338 19 O 4.640591 5.656301 5.865460 5.422552 1.408231 16 17 18 19 16 O 0.000000 17 H 2.665949 0.000000 18 H 3.993755 3.725047 0.000000 19 O 2.627442 4.598549 3.606945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991220 0.7025270 0.6090960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1977437215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124707364170E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002878 -0.000015210 -0.000059394 2 6 0.000054511 0.000036886 -0.000100827 3 6 -0.000106318 0.000097478 0.000001750 4 6 -0.000236927 0.000087236 0.000055203 5 6 -0.000321823 0.000019592 0.000171343 6 6 -0.000193427 -0.000038584 0.000122882 7 1 -0.000022414 0.000016853 0.000009222 8 1 0.000013706 0.000002726 -0.000010289 9 1 0.000014865 0.000016624 -0.000022246 10 6 -0.000141354 0.000183484 0.000063669 11 6 -0.000272714 0.000132174 0.000013077 12 1 -0.000036233 -0.000012343 0.000030361 13 1 -0.000018007 -0.000009567 0.000019528 14 1 -0.000030639 0.000005176 0.000008864 15 16 0.000537434 -0.000312893 -0.000169614 16 8 0.000675212 -0.000221628 0.000053036 17 1 -0.000023203 0.000015750 -0.000008548 18 1 -0.000005433 0.000019231 0.000004105 19 8 0.000109885 -0.000022985 -0.000182122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675212 RMS 0.000157819 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015574179 at pt 191 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90857 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532889 -1.203432 -0.276657 2 6 0 -1.464127 -1.378593 0.524367 3 6 0 -0.633203 -0.250255 0.977302 4 6 0 -0.990430 1.100965 0.470009 5 6 0 -2.187983 1.206563 -0.380022 6 6 0 -2.910808 0.127453 -0.736543 7 1 0 1.023325 0.323235 2.210175 8 1 0 -3.146598 -2.040066 -0.608763 9 1 0 -1.169284 -2.369015 0.871643 10 6 0 0.405236 -0.465571 1.806137 11 6 0 -0.257080 2.194552 0.739318 12 1 0 -2.455664 2.208622 -0.716615 13 1 0 -3.790106 0.206095 -1.373479 14 1 0 -0.499571 3.179349 0.365800 15 16 0 2.207409 -0.362846 -0.426790 16 8 0 2.222914 1.043524 -0.525962 17 1 0 0.651521 2.182282 1.326560 18 1 0 0.665859 -1.442626 2.185004 19 8 0 1.845175 -1.458950 -1.233049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472662 0.000000 4 C 2.871748 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 4.600185 3.453344 2.143117 2.772770 4.219228 8 H 1.089444 2.133598 3.469320 3.959657 3.392914 9 H 2.129929 1.090169 2.188079 3.497722 3.922904 10 C 3.676282 2.443576 1.345988 2.487400 3.781549 11 C 4.214002 3.777636 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498113 2.186753 1.090445 13 H 2.184119 3.394588 3.962381 3.469499 2.134172 14 H 4.874003 4.661582 3.486255 2.138102 2.701642 15 S 4.816591 3.926400 3.170682 3.629486 4.667409 16 O 5.265798 4.534768 3.477222 3.364646 4.416322 17 H 4.916689 4.218923 2.773036 2.144511 3.453582 18 H 4.043387 2.701603 2.137254 3.486310 4.662829 19 O 4.488588 3.747859 3.533971 4.182610 4.909071 6 7 8 9 10 6 C 0.000000 7 H 4.919236 0.000000 8 H 2.184047 5.560563 0.000000 9 H 3.442604 3.721211 2.491903 0.000000 10 C 4.220551 1.080507 4.574528 2.641116 0.000000 11 C 3.673328 2.702718 5.300814 4.655725 2.941602 12 H 2.130451 4.921803 4.305853 5.013192 4.658362 13 H 1.088594 6.002117 2.458481 4.305864 5.306787 14 H 4.042684 3.725361 5.932859 5.611482 4.022274 15 S 5.150969 2.970917 5.613516 4.136750 2.871296 16 O 5.219064 3.073154 6.192499 5.010562 3.319640 17 H 4.600967 2.091666 5.999950 4.923066 2.702180 18 H 4.877820 1.801855 4.764126 2.439439 1.079861 19 O 5.038111 3.963258 5.064111 3.787468 3.506690 11 12 13 14 15 11 C 0.000000 12 H 2.636988 0.000000 13 H 4.571668 2.494459 0.000000 14 H 1.080806 2.437259 4.763712 0.000000 15 S 3.738154 5.332981 6.098368 4.528033 0.000000 16 O 3.012668 4.825235 6.129925 3.573362 1.409948 17 H 1.081923 3.718850 5.560896 1.800614 3.460159 18 H 4.021305 5.612032 5.936051 5.101998 3.219281 19 O 4.653792 5.675826 5.877795 5.437643 1.408087 16 17 18 19 16 O 0.000000 17 H 2.682887 0.000000 18 H 3.994334 3.725197 0.000000 19 O 2.627743 4.608142 3.615818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982917 0.6984254 0.6054455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8968966728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125474007286E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002545 -0.000009380 -0.000051254 2 6 0.000050844 0.000034284 -0.000099796 3 6 -0.000094468 0.000087142 -0.000006595 4 6 -0.000215176 0.000078647 0.000042378 5 6 -0.000299624 0.000017740 0.000163929 6 6 -0.000186602 -0.000036789 0.000124948 7 1 -0.000020767 0.000014622 0.000007593 8 1 0.000011932 0.000003615 -0.000009008 9 1 0.000013374 0.000017597 -0.000022284 10 6 -0.000125715 0.000165551 0.000048013 11 6 -0.000238232 0.000115768 -0.000009012 12 1 -0.000032910 -0.000013472 0.000029706 13 1 -0.000016788 -0.000009327 0.000020588 14 1 -0.000026675 0.000003974 0.000006373 15 16 0.000494823 -0.000282852 -0.000138979 16 8 0.000609175 -0.000207779 0.000068150 17 1 -0.000021047 0.000013800 -0.000011552 18 1 -0.000004550 0.000017691 0.000002580 19 8 0.000104952 -0.000010830 -0.000165779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609175 RMS 0.000143895 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017873156 at pt 287 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17427 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533030 -1.204581 -0.278596 2 6 0 -1.462029 -1.377372 0.519913 3 6 0 -0.636945 -0.246357 0.976959 4 6 0 -0.999205 1.104385 0.471780 5 6 0 -2.200823 1.207627 -0.372894 6 6 0 -2.919437 0.126361 -0.731351 7 1 0 1.014647 0.332116 2.213750 8 1 0 -3.142434 -2.043123 -0.613774 9 1 0 -1.160986 -2.367692 0.862132 10 6 0 0.400044 -0.458632 1.808199 11 6 0 -0.267069 2.199350 0.738476 12 1 0 -2.474875 2.209741 -0.704113 13 1 0 -3.801530 0.203207 -1.364645 14 1 0 -0.513779 3.184005 0.367435 15 16 0 2.215373 -0.367877 -0.428736 16 8 0 2.242263 1.038410 -0.523488 17 1 0 0.644456 2.188479 1.321217 18 1 0 0.663781 -1.435044 2.186469 19 8 0 1.848487 -1.459610 -1.238579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875241 2.468066 1.346861 7 H 4.599917 3.453310 2.142905 2.772446 4.218589 8 H 1.089436 2.133597 3.469333 3.959630 3.392938 9 H 2.129928 1.090172 2.188120 3.497695 3.922940 10 C 3.676150 2.443579 1.345871 2.487355 3.781282 11 C 4.213759 3.777385 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498058 2.186811 1.090433 13 H 2.184139 3.394563 3.962299 3.469526 2.134173 14 H 4.873850 4.661393 3.486269 2.138070 2.701902 15 S 4.823893 3.929669 3.182211 3.648561 4.689149 16 O 5.281516 4.543838 3.491677 3.391464 4.448857 17 H 4.916165 4.218371 2.772892 2.144393 3.453650 18 H 4.043422 2.701814 2.137237 3.486313 4.662618 19 O 4.492694 3.749476 3.543722 4.196278 4.925493 6 7 8 9 10 6 C 0.000000 7 H 4.918635 0.000000 8 H 2.184082 5.560393 0.000000 9 H 3.442621 3.721453 2.491943 0.000000 10 C 4.220247 1.080505 4.574463 2.641282 0.000000 11 C 3.673245 2.702923 5.300460 4.655347 2.941805 12 H 2.130458 4.920993 4.305885 5.013215 4.658013 13 H 1.088603 6.001425 2.458498 4.305872 5.306430 14 H 4.042735 3.725351 5.932576 5.611145 4.022397 15 S 5.167409 2.985711 5.616653 4.131029 2.882279 16 O 5.245778 3.081942 6.204753 5.010348 3.327412 17 H 4.600728 2.092784 5.999265 4.922304 2.702607 18 H 4.877613 1.801861 4.764283 2.439975 1.079827 19 O 5.050315 3.977958 5.063612 3.780811 3.518920 11 12 13 14 15 11 C 0.000000 12 H 2.637343 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.080779 2.437889 4.763881 0.000000 15 S 3.757068 5.358953 6.115978 4.549508 0.000000 16 O 3.039257 4.863747 6.158941 3.604593 1.409732 17 H 1.081935 3.719226 5.560752 1.800634 3.473482 18 H 4.021440 5.611692 5.935763 5.102073 3.222667 19 O 4.666081 5.695722 5.890972 5.451857 1.407953 16 17 18 19 16 O 0.000000 17 H 2.697885 0.000000 18 H 3.994177 3.725447 0.000000 19 O 2.628026 4.616362 3.624236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979622 0.6943588 0.6017962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6060440426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126174265668E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007508 -0.000003939 -0.000043878 2 6 0.000046551 0.000031665 -0.000098760 3 6 -0.000083980 0.000077408 -0.000013668 4 6 -0.000194965 0.000071103 0.000030590 5 6 -0.000278480 0.000016302 0.000157620 6 6 -0.000179985 -0.000035418 0.000126686 7 1 -0.000019297 0.000012544 0.000006164 8 1 0.000010260 0.000004410 -0.000007889 9 1 0.000011804 0.000018612 -0.000022338 10 6 -0.000112375 0.000148812 0.000034967 11 6 -0.000206036 0.000099925 -0.000029605 12 1 -0.000029654 -0.000014634 0.000029236 13 1 -0.000015385 -0.000009181 0.000021689 14 1 -0.000022954 0.000002888 0.000004093 15 16 0.000456132 -0.000254936 -0.000112447 16 8 0.000548206 -0.000193920 0.000081382 17 1 -0.000019382 0.000011882 -0.000014595 18 1 -0.000003881 0.000016232 0.000001361 19 8 0.000100926 0.000000245 -0.000150607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548206 RMS 0.000131335 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020622207 at pt 287 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43996 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533442 -1.205645 -0.280393 2 6 0 -1.459887 -1.376153 0.515142 3 6 0 -0.640575 -0.242550 0.976257 4 6 0 -1.007835 1.107693 0.473199 5 6 0 -2.213940 1.208678 -0.365435 6 6 0 -2.928549 0.125338 -0.725601 7 1 0 1.006001 0.340811 2.217089 8 1 0 -3.138646 -2.046013 -0.618566 9 1 0 -1.152470 -2.366362 0.851981 10 6 0 0.394979 -0.451846 1.809860 11 6 0 -0.276451 2.203893 0.736573 12 1 0 -2.494488 2.210836 -0.690992 13 1 0 -3.813750 0.200443 -1.354768 14 1 0 -0.527307 3.188370 0.367921 15 16 0 2.223406 -0.372852 -0.430401 16 8 0 2.261286 1.033303 -0.520325 17 1 0 0.638341 2.194326 1.314227 18 1 0 0.661836 -1.427632 2.187460 19 8 0 1.851958 -1.459986 -1.244124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875150 2.468053 1.346852 7 H 4.599630 3.453287 2.142706 2.772146 4.217895 8 H 1.089427 2.133597 3.469336 3.959567 3.392958 9 H 2.129934 1.090174 2.188163 3.497636 3.922975 10 C 3.676006 2.443598 1.345761 2.487310 3.780967 11 C 4.213452 3.777073 2.484978 1.343853 2.441053 12 H 3.441286 3.923219 3.497973 2.186870 1.090420 13 H 2.184160 3.394538 3.962191 3.469543 2.134176 14 H 4.873629 4.661143 3.486275 2.138038 2.702170 15 S 4.831527 3.932850 3.193439 3.667345 4.711210 16 O 5.297158 4.552450 3.505475 3.417569 4.481339 17 H 4.915570 4.217751 2.772763 2.144293 3.453733 18 H 4.043437 2.702038 2.137220 3.486311 4.662349 19 O 4.497244 3.751048 3.553162 4.209583 4.942205 6 7 8 9 10 6 C 0.000000 7 H 4.917980 0.000000 8 H 2.184116 5.560213 0.000000 9 H 3.442643 3.721734 2.491993 0.000000 10 C 4.219898 1.080504 4.574399 2.641496 0.000000 11 C 3.673141 2.703273 5.300025 4.654885 2.942059 12 H 2.130471 4.920096 4.305920 5.013234 4.657591 13 H 1.088611 6.000655 2.458520 4.305884 5.306011 14 H 4.042761 3.725459 5.932201 5.610721 4.022558 15 S 5.184397 3.000099 5.620185 4.124939 2.892776 16 O 5.272658 3.090101 6.217002 5.009459 3.334447 17 H 4.600469 2.094242 5.998483 4.921438 2.703165 18 H 4.877346 1.801865 4.764436 2.440579 1.079793 19 O 5.063138 3.992306 5.063683 3.773826 3.530716 11 12 13 14 15 11 C 0.000000 12 H 2.637741 0.000000 13 H 4.571652 2.494540 0.000000 14 H 1.080753 2.438579 4.764039 0.000000 15 S 3.775014 5.385339 6.134361 4.570125 0.000000 16 O 3.064341 4.902357 6.188378 3.634494 1.409537 17 H 1.081952 3.719649 5.560595 1.800654 3.485192 18 H 4.021620 5.611267 5.935393 5.102182 3.225563 19 O 4.677317 5.715984 5.905042 5.465053 1.407828 16 17 18 19 16 O 0.000000 17 H 2.710629 0.000000 18 H 3.993312 3.725811 0.000000 19 O 2.628293 4.622989 3.632245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981572 0.6903319 0.5981576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3259777834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126815089041E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012051 0.000001131 -0.000037112 2 6 0.000041704 0.000029038 -0.000097851 3 6 -0.000074691 0.000068288 -0.000019687 4 6 -0.000176188 0.000064772 0.000019704 5 6 -0.000258305 0.000015287 0.000152393 6 6 -0.000173722 -0.000034439 0.000128261 7 1 -0.000017985 0.000010625 0.000004907 8 1 0.000008678 0.000005102 -0.000006916 9 1 0.000010173 0.000019659 -0.000022428 10 6 -0.000101054 0.000133236 0.000024118 11 6 -0.000176166 0.000084454 -0.000048903 12 1 -0.000026447 -0.000015819 0.000028942 13 1 -0.000013791 -0.000009124 0.000022870 14 1 -0.000019478 0.000001915 0.000001997 15 16 0.000421103 -0.000229158 -0.000089381 16 8 0.000492166 -0.000180156 0.000093019 17 1 -0.000018287 0.000009972 -0.000017716 18 1 -0.000003384 0.000014838 0.000000404 19 8 0.000097725 0.000010379 -0.000136621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492166 RMS 0.000120093 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023913325 at pt 287 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70565 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534160 -1.206616 -0.282034 2 6 0 -1.457732 -1.374951 0.510047 3 6 0 -0.644088 -0.238868 0.975185 4 6 0 -1.016270 1.110861 0.474229 5 6 0 -2.227305 1.209714 -0.357626 6 6 0 -2.938150 0.124397 -0.719260 7 1 0 0.997389 0.349262 2.220191 8 1 0 -3.135293 -2.048712 -0.623126 9 1 0 -1.143788 -2.365038 0.841174 10 6 0 0.390023 -0.445260 1.811135 11 6 0 -0.285117 2.208126 0.733497 12 1 0 -2.514452 2.211910 -0.677210 13 1 0 -3.826782 0.197832 -1.343781 14 1 0 -0.540019 3.192394 0.367142 15 16 0 2.231499 -0.377740 -0.431773 16 8 0 2.279893 1.028242 -0.516435 17 1 0 0.633316 2.199734 1.305406 18 1 0 0.659973 -1.420439 2.188012 19 8 0 1.855609 -1.460053 -1.249668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468025 1.346844 7 H 4.599318 3.453277 2.142518 2.771866 4.217129 8 H 1.089417 2.133599 3.469328 3.959463 3.392974 9 H 2.129947 1.090174 2.188209 3.497540 3.923007 10 C 3.675849 2.443635 1.345658 2.487266 3.780592 11 C 4.213071 3.776692 2.484965 1.343799 2.441203 12 H 3.441347 3.923240 3.497854 2.186932 1.090405 13 H 2.184183 3.394514 3.962052 3.469548 2.134182 14 H 4.873328 4.660822 3.486274 2.138005 2.702452 15 S 4.839521 3.935973 3.204344 3.685753 4.733545 16 O 5.312686 4.560575 3.518545 3.442808 4.513644 17 H 4.914885 4.217043 2.772650 2.144210 3.453835 18 H 4.043431 2.702279 2.137202 3.486305 4.662012 19 O 4.502290 3.752609 3.562268 4.222453 4.959192 6 7 8 9 10 6 C 0.000000 7 H 4.917255 0.000000 8 H 2.184150 5.560017 0.000000 9 H 3.442670 3.722062 2.492054 0.000000 10 C 4.219495 1.080503 4.574334 2.641769 0.000000 11 C 3.673011 2.703786 5.299491 4.654325 2.942376 12 H 2.130492 4.919087 4.305957 5.013249 4.657080 13 H 1.088618 5.999788 2.458549 4.305902 5.305517 14 H 4.042760 3.725697 5.931718 5.610196 4.022763 15 S 5.201928 3.014046 5.624164 4.118532 2.902797 16 O 5.299626 3.097572 6.229227 5.007898 3.340718 17 H 4.600181 2.096098 5.997579 4.920443 2.703877 18 H 4.877011 1.801867 4.764585 2.441269 1.079760 19 O 5.076607 4.006256 5.064403 3.766563 3.542070 11 12 13 14 15 11 C 0.000000 12 H 2.638190 0.000000 13 H 4.571626 2.494601 0.000000 14 H 1.080729 2.439346 4.764187 0.000000 15 S 3.791822 5.412077 6.153521 4.589710 0.000000 16 O 3.087674 4.940917 6.218164 3.662808 1.409360 17 H 1.081975 3.720130 5.560422 1.800675 3.495047 18 H 4.021852 5.610742 5.934925 5.102331 3.228033 19 O 4.687344 5.736589 5.920052 5.477077 1.407710 16 17 18 19 16 O 0.000000 17 H 2.720793 0.000000 18 H 3.991768 3.726306 0.000000 19 O 2.628547 4.627791 3.639885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989022 0.6863520 0.5945416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0576849718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127403288859E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016219 0.000005849 -0.000030815 2 6 0.000036394 0.000026417 -0.000097169 3 6 -0.000066499 0.000059785 -0.000024840 4 6 -0.000158700 0.000059836 0.000009636 5 6 -0.000239036 0.000014704 0.000148240 6 6 -0.000167894 -0.000033809 0.000129767 7 1 -0.000016811 0.000008872 0.000003801 8 1 0.000007172 0.000005681 -0.000006067 9 1 0.000008490 0.000020722 -0.000022560 10 6 -0.000091470 0.000118800 0.000015093 11 6 -0.000148707 0.000069134 -0.000067079 12 1 -0.000023299 -0.000016998 0.000028814 13 1 -0.000011998 -0.000009145 0.000024161 14 1 -0.000016252 0.000001041 0.000000048 15 16 0.000389537 -0.000205551 -0.000069227 16 8 0.000440901 -0.000166538 0.000103320 17 1 -0.000017836 0.000008051 -0.000020944 18 1 -0.000003033 0.000013495 -0.000000334 19 8 0.000095263 0.000019656 -0.000123846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440901 RMS 0.000110138 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027842161 at pt 287 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.97131 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535217 -1.207485 -0.283504 2 6 0 -1.455597 -1.373780 0.504631 3 6 0 -0.647477 -0.235345 0.973736 4 6 0 -1.024453 1.113858 0.474835 5 6 0 -2.240876 1.210734 -0.349455 6 6 0 -2.948236 0.123553 -0.712294 7 1 0 0.988824 0.357400 2.223052 8 1 0 -3.132440 -2.051194 -0.627434 9 1 0 -1.134999 -2.363738 0.829705 10 6 0 0.385163 -0.438930 1.812032 11 6 0 -0.292955 2.211992 0.729141 12 1 0 -2.534697 2.212967 -0.662742 13 1 0 -3.840631 0.195405 -1.331626 14 1 0 -0.551769 3.196026 0.364979 15 16 0 2.239636 -0.382504 -0.432843 16 8 0 2.297976 1.023274 -0.511786 17 1 0 0.629518 2.204609 1.294583 18 1 0 0.658139 -1.413520 2.188160 19 8 0 1.859458 -1.459787 -1.255195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871606 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472591 0.000000 6 C 1.458119 2.439444 2.874892 2.467979 1.346838 7 H 4.598973 3.453281 2.142339 2.771602 4.216270 8 H 1.089408 2.133603 3.469308 3.959314 3.392984 9 H 2.129968 1.090171 2.188259 3.497403 3.923039 10 C 3.675672 2.443694 1.345560 2.487220 3.780145 11 C 4.212601 3.776228 2.484949 1.343748 2.441369 12 H 3.441411 3.923259 3.497697 2.186997 1.090389 13 H 2.184208 3.394490 3.961877 3.469541 2.134190 14 H 4.872936 4.660422 3.486267 2.137972 2.702755 15 S 4.847899 3.939066 3.214894 3.703682 4.756086 16 O 5.328053 4.568181 3.530806 3.467010 4.545621 17 H 4.914091 4.216230 2.772550 2.144142 3.453956 18 H 4.043401 2.702541 2.137184 3.486293 4.661597 19 O 4.507883 3.754195 3.571011 4.234808 4.976423 6 7 8 9 10 6 C 0.000000 7 H 4.916440 0.000000 8 H 2.184184 5.559803 0.000000 9 H 3.442704 3.722449 2.492129 0.000000 10 C 4.219024 1.080502 4.574267 2.642109 0.000000 11 C 3.672850 2.704485 5.298842 4.653649 2.942768 12 H 2.130521 4.917940 4.305997 5.013260 4.656462 13 H 1.088624 5.998801 2.458583 4.305927 5.304931 14 H 4.042730 3.726079 5.931111 5.609555 4.023023 15 S 5.219982 3.027502 5.628642 4.111871 2.912339 16 O 5.326579 3.104288 6.241406 5.005673 3.346195 17 H 4.599856 2.098413 5.996528 4.919291 2.704767 18 H 4.876594 1.801868 4.764733 2.442060 1.079729 19 O 5.090740 4.019748 5.065856 3.759084 3.552967 11 12 13 14 15 11 C 0.000000 12 H 2.638701 0.000000 13 H 4.571584 2.494679 0.000000 14 H 1.080705 2.440208 4.764326 0.000000 15 S 3.807313 5.439079 6.173446 4.608073 0.000000 16 O 3.108999 4.979245 6.248199 3.689257 1.409200 17 H 1.082006 3.720678 5.560225 1.800698 3.502804 18 H 4.022145 5.610102 5.934346 5.102528 3.230137 19 O 4.696001 5.757492 5.936036 5.487766 1.407600 16 17 18 19 16 O 0.000000 17 H 2.728053 0.000000 18 H 3.989578 3.726951 0.000000 19 O 2.628791 4.630542 3.647191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002217 0.6824296 0.5909632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8023421427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945566176E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020017 0.000010204 -0.000024882 2 6 0.000030648 0.000023811 -0.000096783 3 6 -0.000059269 0.000051941 -0.000029282 4 6 -0.000142379 0.000056471 0.000000323 5 6 -0.000220613 0.000014546 0.000145119 6 6 -0.000162584 -0.000033449 0.000131307 7 1 -0.000015755 0.000007293 0.000002827 8 1 0.000005733 0.000006131 -0.000005319 9 1 0.000006776 0.000021765 -0.000022731 10 6 -0.000083379 0.000105476 0.000007547 11 6 -0.000123757 0.000053749 -0.000084280 12 1 -0.000020202 -0.000018134 0.000028826 13 1 -0.000010003 -0.000009228 0.000025580 14 1 -0.000013281 0.000000255 -0.000001775 15 16 0.000361262 -0.000184095 -0.000051563 16 8 0.000394221 -0.000153182 0.000112544 17 1 -0.000018086 0.000006084 -0.000024297 18 1 -0.000002791 0.000012192 -0.000000895 19 8 0.000093477 0.000028171 -0.000112269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394221 RMS 0.000101444 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032500325 at pt 287 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23696 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536647 -1.208242 -0.284783 2 6 0 -1.453519 -1.372655 0.498901 3 6 0 -0.650733 -0.232021 0.971904 4 6 0 -1.032321 1.116654 0.474982 5 6 0 -2.254589 1.211737 -0.340921 6 6 0 -2.958791 0.122822 -0.704684 7 1 0 0.980329 0.365151 2.225661 8 1 0 -3.130157 -2.053433 -0.631461 9 1 0 -1.126180 -2.362479 0.817587 10 6 0 0.380393 -0.432914 1.812559 11 6 0 -0.299856 2.215427 0.723410 12 1 0 -2.555119 2.214010 -0.647581 13 1 0 -3.855277 0.193196 -1.318259 14 1 0 -0.562412 3.199211 0.361323 15 16 0 2.247795 -0.387104 -0.433600 16 8 0 2.315417 1.018448 -0.506354 17 1 0 0.627067 2.208853 1.281613 18 1 0 0.656289 -1.406938 2.187933 19 8 0 1.863520 -1.459163 -1.260683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874717 2.467915 1.346834 7 H 4.598588 3.453301 2.142168 2.771352 4.215299 8 H 1.089397 2.133610 3.469274 3.959114 3.392988 9 H 2.129999 1.090166 2.188313 3.497221 3.923069 10 C 3.675472 2.443776 1.345466 2.487173 3.779614 11 C 4.212030 3.775669 2.484928 1.343698 2.441552 12 H 3.441479 3.923278 3.497497 2.187065 1.090371 13 H 2.184236 3.394466 3.961661 3.469520 2.134202 14 H 4.872443 4.659931 3.486253 2.137938 2.703084 15 S 4.856675 3.942156 3.225051 3.721017 4.778739 16 O 5.343198 4.575237 3.542169 3.489987 4.577082 17 H 4.913168 4.215291 2.772464 2.144090 3.454099 18 H 4.043346 2.702831 2.137163 3.486276 4.661092 19 O 4.514068 3.755845 3.579356 4.246558 4.993845 6 7 8 9 10 6 C 0.000000 7 H 4.915518 0.000000 8 H 2.184219 5.559567 0.000000 9 H 3.442745 3.722905 2.492222 0.000000 10 C 4.218472 1.080502 4.574196 2.642528 0.000000 11 C 3.672654 2.705393 5.298060 4.652838 2.943245 12 H 2.130559 4.916624 4.306042 5.013266 4.655719 13 H 1.088629 5.997668 2.458624 4.305958 5.304237 14 H 4.042669 3.726621 5.930363 5.608779 4.023344 15 S 5.238516 3.040399 5.633663 4.105031 2.921390 16 O 5.353387 3.110171 6.253509 5.002807 3.350840 17 H 4.599487 2.101251 5.995304 4.917954 2.705861 18 H 4.876085 1.801867 4.764883 2.442971 1.079698 19 O 5.105535 4.032709 5.068124 3.751465 3.563379 11 12 13 14 15 11 C 0.000000 12 H 2.639285 0.000000 13 H 4.571526 2.494777 0.000000 14 H 1.080682 2.441186 4.764460 0.000000 15 S 3.821304 5.466220 6.194098 4.625022 0.000000 16 O 3.128056 5.017114 6.278351 3.713555 1.409058 17 H 1.082045 3.721307 5.560001 1.800723 3.508234 18 H 4.022508 5.609327 5.933636 5.102779 3.231932 19 O 4.703130 5.778621 5.953002 5.496953 1.407495 16 17 18 19 16 O 0.000000 17 H 2.732109 0.000000 18 H 3.986776 3.727763 0.000000 19 O 2.629026 4.631028 3.654187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021363 0.6785781 0.5874401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5612761646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448496357E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023471 0.000014151 -0.000019181 2 6 0.000024516 0.000021242 -0.000096728 3 6 -0.000052903 0.000044795 -0.000033160 4 6 -0.000127068 0.000054797 -0.000008302 5 6 -0.000202989 0.000014787 0.000142977 6 6 -0.000157830 -0.000033229 0.000132918 7 1 -0.000014790 0.000005899 0.000001965 8 1 0.000004360 0.000006441 -0.000004656 9 1 0.000005049 0.000022728 -0.000022924 10 6 -0.000076524 0.000093224 0.000001170 11 6 -0.000101412 0.000038120 -0.000100608 12 1 -0.000017181 -0.000019172 0.000028944 13 1 -0.000007812 -0.000009348 0.000027124 14 1 -0.000010580 -0.000000463 -0.000003493 15 16 0.000336135 -0.000164735 -0.000036009 16 8 0.000351899 -0.000140201 0.000120931 17 1 -0.000019059 0.000004051 -0.000027768 18 1 -0.000002637 0.000010925 -0.000001311 19 8 0.000092297 0.000035987 -0.000101887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351899 RMS 0.000093989 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037934065 at pt 382 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.50260 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538479 -1.208878 -0.285849 2 6 0 -1.451540 -1.371594 0.492880 3 6 0 -0.653845 -0.228934 0.969688 4 6 0 -1.039806 1.119216 0.474639 5 6 0 -2.268365 1.212722 -0.332039 6 6 0 -2.969778 0.122219 -0.696423 7 1 0 0.971940 0.372442 2.227999 8 1 0 -3.128512 -2.055399 -0.635173 9 1 0 -1.117420 -2.361280 0.804854 10 6 0 0.375715 -0.427272 1.812720 11 6 0 -0.305725 2.218374 0.716236 12 1 0 -2.575587 2.215045 -0.631753 13 1 0 -3.870673 0.191238 -1.303665 14 1 0 -0.571816 3.201897 0.356092 15 16 0 2.255943 -0.391502 -0.434034 16 8 0 2.332088 1.013817 -0.500130 17 1 0 0.626050 2.212371 1.266403 18 1 0 0.654387 -1.400756 2.187361 19 8 0 1.867800 -1.458162 -1.266108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467491 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525776 1.472695 0.000000 6 C 1.458221 2.439460 2.874505 2.467829 1.346830 7 H 4.598157 3.453339 2.142002 2.771112 4.214195 8 H 1.089387 2.133619 3.469226 3.958858 3.392987 9 H 2.130041 1.090158 2.188372 3.496988 3.923098 10 C 3.675245 2.443886 1.345375 2.487124 3.778985 11 C 4.211344 3.775003 2.484903 1.343648 2.441756 12 H 3.441552 3.923297 3.497248 2.187137 1.090351 13 H 2.184266 3.394440 3.961397 3.469484 2.134216 14 H 4.871837 4.659339 3.486235 2.137902 2.703446 15 S 4.865855 3.945273 3.234769 3.737636 4.801386 16 O 5.358051 4.581712 3.552547 3.511545 4.607818 17 H 4.912095 4.214205 2.772390 2.144051 3.454266 18 H 4.043263 2.703154 2.137139 3.486254 4.660485 19 O 4.520879 3.757599 3.587266 4.257611 5.011384 6 7 8 9 10 6 C 0.000000 7 H 4.914467 0.000000 8 H 2.184255 5.559305 0.000000 9 H 3.442794 3.723439 2.492335 0.000000 10 C 4.217826 1.080501 4.574121 2.643035 0.000000 11 C 3.672417 2.706532 5.297128 4.651874 2.943821 12 H 2.130608 4.915111 4.306092 5.013267 4.654833 13 H 1.088632 5.996364 2.458671 4.305997 5.303416 14 H 4.042576 3.727335 5.929457 5.607853 4.023735 15 S 5.257463 3.052653 5.639270 4.098103 2.929922 16 O 5.379893 3.115132 6.265498 4.999336 3.354610 17 H 4.599065 2.104672 5.993879 4.916402 2.707185 18 H 4.875472 1.801866 4.765037 2.444019 1.079669 19 O 5.120967 4.045053 5.071283 3.743801 3.573267 11 12 13 14 15 11 C 0.000000 12 H 2.639954 0.000000 13 H 4.571447 2.494896 0.000000 14 H 1.080660 2.442297 4.764590 0.000000 15 S 3.833630 5.493348 6.215406 4.640370 0.000000 16 O 3.144608 5.054260 6.308450 3.735434 1.408931 17 H 1.082093 3.722027 5.559743 1.800752 3.511153 18 H 4.022950 5.608400 5.932780 5.103090 3.233464 19 O 4.708590 5.799875 5.970930 5.504490 1.407397 16 17 18 19 16 O 0.000000 17 H 2.732716 0.000000 18 H 3.983396 3.728761 0.000000 19 O 2.629252 4.629079 3.660890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046590 0.6748139 0.5839923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3358704600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918465142E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026603 0.000017648 -0.000013639 2 6 0.000018047 0.000018728 -0.000096974 3 6 -0.000047301 0.000038374 -0.000036609 4 6 -0.000112622 0.000054838 -0.000016264 5 6 -0.000186182 0.000015368 0.000141684 6 6 -0.000153623 -0.000032995 0.000134614 7 1 -0.000013887 0.000004703 0.000001201 8 1 0.000003051 0.000006600 -0.000004048 9 1 0.000003348 0.000023540 -0.000023114 10 6 -0.000070671 0.000081999 -0.000004325 11 6 -0.000081756 0.000022147 -0.000116125 12 1 -0.000014269 -0.000020044 0.000029124 13 1 -0.000005462 -0.000009469 0.000028762 14 1 -0.000008161 -0.000001137 -0.000005118 15 16 0.000314011 -0.000147359 -0.000022249 16 8 0.000313672 -0.000127726 0.000128693 17 1 -0.000020712 0.000001944 -0.000031306 18 1 -0.000002544 0.000009694 -0.000001622 19 8 0.000091664 0.000043149 -0.000092686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314011 RMS 0.000087740 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044297799 at pt 50 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76822 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540736 -1.209384 -0.286680 2 6 0 -1.449701 -1.370610 0.486600 3 6 0 -0.656801 -0.226122 0.967094 4 6 0 -1.046847 1.121518 0.473787 5 6 0 -2.282107 1.213688 -0.322840 6 6 0 -2.981140 0.121760 -0.687522 7 1 0 0.963707 0.379203 2.230034 8 1 0 -3.127568 -2.057067 -0.638531 9 1 0 -1.108817 -2.360161 0.791570 10 6 0 0.371141 -0.422062 1.812517 11 6 0 -0.310493 2.220780 0.707590 12 1 0 -2.595946 2.216076 -0.615312 13 1 0 -3.886739 0.189564 -1.287868 14 1 0 -0.579875 3.204040 0.349244 15 16 0 2.264047 -0.395659 -0.434142 16 8 0 2.347861 1.009431 -0.493119 17 1 0 0.626510 2.215081 1.248925 18 1 0 0.652406 -1.395034 2.186467 19 8 0 1.872301 -1.456773 -1.271443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524512 1.487152 0.000000 5 C 2.437104 2.833142 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 4.597671 3.453397 2.141841 2.770878 4.212938 8 H 1.089375 2.133631 3.469162 3.958542 3.392979 9 H 2.130094 1.090146 2.188435 3.496700 3.923126 10 C 3.674987 2.444026 1.345287 2.487072 3.778247 11 C 4.210532 3.774217 2.484874 1.343599 2.441983 12 H 3.441631 3.923315 3.496945 2.187213 1.090328 13 H 2.184298 3.394412 3.961079 3.469431 2.134233 14 H 4.871107 4.658636 3.486210 2.137866 2.703848 15 S 4.875432 3.948446 3.244004 3.753423 4.823889 16 O 5.372535 4.587584 3.561855 3.531503 4.637599 17 H 4.910854 4.212953 2.772325 2.144025 3.454459 18 H 4.043152 2.703516 2.137112 3.486225 4.659766 19 O 4.528339 3.759500 3.594706 4.267885 5.028948 6 7 8 9 10 6 C 0.000000 7 H 4.913271 0.000000 8 H 2.184291 5.559012 0.000000 9 H 3.442853 3.724063 2.492471 0.000000 10 C 4.217075 1.080500 4.574040 2.643640 0.000000 11 C 3.672135 2.707920 5.296029 4.650741 2.944503 12 H 2.130668 4.913373 4.306148 5.013263 4.653786 13 H 1.088634 5.994867 2.458725 4.306043 5.302453 14 H 4.042450 3.728233 5.928380 5.606760 4.024203 15 S 5.276733 3.064169 5.645491 4.091192 2.937902 16 O 5.405923 3.119076 6.277331 4.995317 3.357462 17 H 4.598582 2.108726 5.992232 4.914608 2.708758 18 H 4.874744 1.801866 4.765198 2.445223 1.079640 19 O 5.136985 4.056685 5.075394 3.736201 3.582585 11 12 13 14 15 11 C 0.000000 12 H 2.640717 0.000000 13 H 4.571348 2.495041 0.000000 14 H 1.080638 2.443560 4.764720 0.000000 15 S 3.844159 5.520282 6.237267 4.653967 0.000000 16 O 3.158468 5.090398 6.338300 3.754667 1.408822 17 H 1.082151 3.722849 5.559448 1.800786 3.511439 18 H 4.023476 5.607305 5.931761 5.103467 3.234768 19 O 4.712277 5.821130 5.989761 5.510260 1.407303 16 17 18 19 16 O 0.000000 17 H 2.729719 0.000000 18 H 3.979472 3.729957 0.000000 19 O 2.629469 4.624583 3.667301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077915 0.6711543 0.5806404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1274189701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361556933E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029463 0.000020630 -0.000008183 2 6 0.000011336 0.000016312 -0.000097457 3 6 -0.000042404 0.000032682 -0.000039741 4 6 -0.000098944 0.000056440 -0.000023589 5 6 -0.000170223 0.000016190 0.000141059 6 6 -0.000149960 -0.000032554 0.000136412 7 1 -0.000013012 0.000003705 0.000000515 8 1 0.000001814 0.000006606 -0.000003478 9 1 0.000001704 0.000024119 -0.000023259 10 6 -0.000065567 0.000071732 -0.000009211 11 6 -0.000064802 0.000005887 -0.000130824 12 1 -0.000011509 -0.000020675 0.000029294 13 1 -0.000003016 -0.000009549 0.000030438 14 1 -0.000006026 -0.000001792 -0.000006669 15 16 0.000294739 -0.000131786 -0.000010023 16 8 0.000279245 -0.000115948 0.000136001 17 1 -0.000022934 -0.000000223 -0.000034815 18 1 -0.000002497 0.000008503 -0.000001857 19 8 0.000091516 0.000049722 -0.000084613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294739 RMS 0.000082651 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051108702 at pt 101 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03384 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543431 -1.209753 -0.287252 2 6 0 -1.448049 -1.369718 0.480110 3 6 0 -0.659590 -0.223612 0.964136 4 6 0 -1.053391 1.123537 0.472417 5 6 0 -2.295710 1.214635 -0.313375 6 6 0 -2.992804 0.121456 -0.678015 7 1 0 0.955696 0.385375 2.231726 8 1 0 -3.127379 -2.058417 -0.641489 9 1 0 -1.100480 -2.359135 0.777827 10 6 0 0.366693 -0.417331 1.811944 11 6 0 -0.314128 2.222606 0.697489 12 1 0 -2.616023 2.217106 -0.598350 13 1 0 -3.903366 0.188198 -1.270928 14 1 0 -0.586527 3.205608 0.340783 15 16 0 2.272070 -0.399542 -0.433926 16 8 0 2.362624 1.005332 -0.485350 17 1 0 0.628431 2.216918 1.229232 18 1 0 0.650339 -1.389822 2.185266 19 8 0 1.877014 -1.454994 -1.276665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467246 1.472924 0.000000 4 C 2.870812 2.524309 1.487171 0.000000 5 C 2.437152 2.833201 2.525367 1.472794 0.000000 6 C 1.458338 2.439492 2.873955 2.467587 1.346827 7 H 4.597127 3.453476 2.141682 2.770647 4.211514 8 H 1.089362 2.133646 3.469081 3.958162 3.392964 9 H 2.130159 1.090131 2.188504 3.496355 3.923153 10 C 3.674694 2.444199 1.345199 2.487015 3.777391 11 C 4.209584 3.773304 2.484840 1.343547 2.442236 12 H 3.441717 3.923333 3.496583 2.187293 1.090302 13 H 2.184333 3.394381 3.960705 3.469361 2.134254 14 H 4.870248 4.657815 3.486181 2.137828 2.704293 15 S 4.885386 3.951707 3.252716 3.768278 4.846103 16 O 5.386578 4.592843 3.570027 3.549712 4.666204 17 H 4.909431 4.211522 2.772267 2.144010 3.454679 18 H 4.043010 2.703921 2.137082 3.486190 4.658928 19 O 4.536454 3.761592 3.601646 4.277311 5.046432 6 7 8 9 10 6 C 0.000000 7 H 4.911914 0.000000 8 H 2.184329 5.558686 0.000000 9 H 3.442920 3.724784 2.492632 0.000000 10 C 4.216208 1.080500 4.573952 2.644351 0.000000 11 C 3.671805 2.709567 5.294753 4.649425 2.945300 12 H 2.130741 4.911390 4.306210 5.013254 4.652566 13 H 1.088634 5.993159 2.458786 4.306097 5.301336 14 H 4.042291 3.729320 5.927120 5.605490 4.024752 15 S 5.296217 3.074840 5.652345 4.084414 2.945286 16 O 5.431295 3.121906 6.288965 4.990826 3.359356 17 H 4.598032 2.113444 5.990343 4.912551 2.710596 18 H 4.873893 1.801868 4.765366 2.446593 1.079613 19 O 5.153514 4.067504 5.080504 3.728790 3.591284 11 12 13 14 15 11 C 0.000000 12 H 2.641581 0.000000 13 H 4.571227 2.495212 0.000000 14 H 1.080617 2.444987 4.764850 0.000000 15 S 3.852814 5.546831 6.259554 4.665710 0.000000 16 O 3.169521 5.125241 6.367690 3.771101 1.408728 17 H 1.082220 3.723781 5.559109 1.800825 3.509061 18 H 4.024092 5.606029 5.930569 5.103913 3.235867 19 O 4.714141 5.842244 6.009402 5.514198 1.407215 16 17 18 19 16 O 0.000000 17 H 2.723079 0.000000 18 H 3.975031 3.731361 0.000000 19 O 2.629677 4.617512 3.673410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115227 0.6676160 0.5774039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9369541630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783404595E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032115 0.000023041 -0.000002749 2 6 0.000004460 0.000014023 -0.000098043 3 6 -0.000038142 0.000027715 -0.000042672 4 6 -0.000085993 0.000059271 -0.000030307 5 6 -0.000155194 0.000017126 0.000140843 6 6 -0.000146768 -0.000031720 0.000138259 7 1 -0.000012133 0.000002910 -0.000000104 8 1 0.000000656 0.000006466 -0.000002920 9 1 0.000000163 0.000024391 -0.000023323 10 6 -0.000060983 0.000062340 -0.000013720 11 6 -0.000050477 -0.000010435 -0.000144639 12 1 -0.000008964 -0.000021001 0.000029397 13 1 -0.000000565 -0.000009544 0.000032076 14 1 -0.000004182 -0.000002443 -0.000008134 15 16 0.000278142 -0.000117796 0.000000943 16 8 0.000248316 -0.000104999 0.000142948 17 1 -0.000025532 -0.000002407 -0.000038155 18 1 -0.000002473 0.000007365 -0.000002054 19 8 0.000091783 0.000055699 -0.000077644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278142 RMS 0.000078646 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058133231 at pt 101 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29945 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546569 -1.209981 -0.287544 2 6 0 -1.446624 -1.368925 0.473469 3 6 0 -0.662204 -0.221426 0.960832 4 6 0 -1.059402 1.125262 0.470535 5 6 0 -2.309066 1.215565 -0.303706 6 6 0 -3.004687 0.121317 -0.667956 7 1 0 0.947980 0.390919 2.233020 8 1 0 -3.127984 -2.059437 -0.644003 9 1 0 -1.092515 -2.358214 0.763740 10 6 0 0.362400 -0.413113 1.810993 11 6 0 -0.316642 2.223832 0.686002 12 1 0 -2.635645 2.218140 -0.580986 13 1 0 -3.920423 0.187158 -1.252944 14 1 0 -0.591764 3.206588 0.330773 15 16 0 2.279978 -0.403131 -0.433397 16 8 0 2.376292 1.001551 -0.476868 17 1 0 0.631737 2.217849 1.207460 18 1 0 0.648193 -1.385158 2.183764 19 8 0 1.881929 -1.452834 -1.281750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487188 0.000000 5 C 2.437200 2.833267 2.525105 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 4.596520 3.453578 2.141523 2.770414 4.209913 8 H 1.089349 2.133664 3.468984 3.957718 3.392944 9 H 2.130237 1.090111 2.188578 3.495950 3.923179 10 C 3.674365 2.444405 1.345113 2.486955 3.776410 11 C 4.208496 3.772259 2.484801 1.343494 2.442515 12 H 3.441810 3.923351 3.496163 2.187377 1.090273 13 H 2.184369 3.394345 3.960270 3.469274 2.134279 14 H 4.869256 4.656873 3.486146 2.137787 2.704785 15 S 4.895696 3.955089 3.260878 3.782134 4.867887 16 O 5.400119 4.597498 3.577026 3.566072 4.693439 17 H 4.907818 4.209902 2.772214 2.144004 3.454926 18 H 4.042839 2.704372 2.137047 3.486149 4.657965 19 O 4.545219 3.763921 3.608068 4.285850 5.063730 6 7 8 9 10 6 C 0.000000 7 H 4.910389 0.000000 8 H 2.184368 5.558326 0.000000 9 H 3.442997 3.725605 2.492818 0.000000 10 C 4.215219 1.080499 4.573857 2.645172 0.000000 11 C 3.671425 2.711476 5.293293 4.647921 2.946214 12 H 2.130827 4.909148 4.306278 5.013238 4.651164 13 H 1.088632 5.991228 2.458853 4.306158 5.300057 14 H 4.042097 3.730596 5.925674 5.604037 4.025383 15 S 5.315802 3.084560 5.659837 4.077890 2.952031 16 O 5.455847 3.123530 6.300368 4.985955 3.360259 17 H 4.597413 2.118833 5.988204 4.910222 2.712702 18 H 4.872915 1.801873 4.765546 2.448136 1.079586 19 O 5.170465 4.077413 5.086640 3.721700 3.599312 11 12 13 14 15 11 C 0.000000 12 H 2.642549 0.000000 13 H 4.571082 2.495410 0.000000 14 H 1.080596 2.446585 4.764985 0.000000 15 S 3.859588 5.572808 6.282123 4.675566 0.000000 16 O 3.177755 5.158531 6.396418 3.784683 1.408651 17 H 1.082301 3.724825 5.558727 1.800872 3.504089 18 H 4.024798 5.604568 5.929198 5.104429 3.236762 19 O 4.714194 5.863070 6.029734 5.516302 1.407133 16 17 18 19 16 O 0.000000 17 H 2.712898 0.000000 18 H 3.970097 3.732974 0.000000 19 O 2.629874 4.607934 3.679194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158281 0.6642124 0.5742982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7650546634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189017602E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034638 0.000024855 0.000002675 2 6 -0.000002477 0.000011896 -0.000098571 3 6 -0.000034476 0.000023426 -0.000045489 4 6 -0.000073798 0.000062839 -0.000036456 5 6 -0.000141202 0.000018032 0.000140739 6 6 -0.000143955 -0.000030357 0.000140084 7 1 -0.000011225 0.000002310 -0.000000669 8 1 -0.000000418 0.000006203 -0.000002349 9 1 -0.000001243 0.000024306 -0.000023267 10 6 -0.000056692 0.000053733 -0.000018064 11 6 -0.000038638 -0.000026412 -0.000157401 12 1 -0.000006690 -0.000020980 0.000029376 13 1 0.000001787 -0.000009418 0.000033594 14 1 -0.000002615 -0.000003104 -0.000009505 15 16 0.000263983 -0.000105130 0.000010805 16 8 0.000220595 -0.000095097 0.000149553 17 1 -0.000028271 -0.000004537 -0.000041156 18 1 -0.000002453 0.000006289 -0.000002244 19 8 0.000092425 0.000061147 -0.000071655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263983 RMS 0.000075608 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064845158 at pt 101 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.56506 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550149 -1.210066 -0.287535 2 6 0 -1.445466 -1.368237 0.466742 3 6 0 -0.664641 -0.219572 0.957207 4 6 0 -1.064866 1.126690 0.468162 5 6 0 -2.322082 1.216480 -0.293905 6 6 0 -3.016703 0.121346 -0.657410 7 1 0 0.940636 0.395817 2.233854 8 1 0 -3.129405 -2.060123 -0.646027 9 1 0 -1.085022 -2.357405 0.749437 10 6 0 0.358298 -0.409423 1.809647 11 6 0 -0.318095 2.224459 0.673246 12 1 0 -2.654656 2.219184 -0.563355 13 1 0 -3.937771 0.186453 -1.234042 14 1 0 -0.595639 3.206985 0.319329 15 16 0 2.287745 -0.406414 -0.432569 16 8 0 2.388822 0.998105 -0.467735 17 1 0 0.636287 2.217870 1.183821 18 1 0 0.645993 -1.381057 2.181953 19 8 0 1.887030 -1.450310 -1.286684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523791 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467245 1.346830 7 H 4.595850 3.453701 2.141364 2.770177 4.208133 8 H 1.089335 2.133685 3.468870 3.957211 3.392917 9 H 2.130327 1.090087 2.188657 3.495488 3.923205 10 C 3.673999 2.444644 1.345028 2.486890 3.775305 11 C 4.207270 3.771084 2.484756 1.343437 2.442819 12 H 3.441911 3.923369 3.495683 2.187465 1.090240 13 H 2.184408 3.394305 3.959774 3.469168 2.134306 14 H 4.868134 4.655813 3.486107 2.137745 2.705323 15 S 4.906334 3.958628 3.268481 3.794960 4.889123 16 O 5.413125 4.601585 3.582852 3.580558 4.719166 17 H 4.906017 4.208095 2.772163 2.144006 3.455199 18 H 4.042639 2.704869 2.137009 3.486103 4.656881 19 O 4.554620 3.766532 3.613971 4.293495 5.080748 6 7 8 9 10 6 C 0.000000 7 H 4.908694 0.000000 8 H 2.184408 5.557930 0.000000 9 H 3.443083 3.726528 2.493031 0.000000 10 C 4.214109 1.080499 4.573754 2.646101 0.000000 11 C 3.670996 2.713639 5.291653 4.646230 2.947244 12 H 2.130926 4.906645 4.306354 5.013216 4.649581 13 H 1.088627 5.989072 2.458927 4.306226 5.298615 14 H 4.041872 3.732052 5.924045 5.602403 4.026096 15 S 5.335378 3.093232 5.667966 4.071739 2.958092 16 O 5.479451 3.123872 6.311528 4.980818 3.360154 17 H 4.596724 2.124871 5.985817 4.907620 2.715070 18 H 4.871811 1.801884 4.765736 2.449851 1.079561 19 O 5.187743 4.086322 5.093813 3.715063 3.606624 11 12 13 14 15 11 C 0.000000 12 H 2.643620 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.080576 2.448353 4.765125 0.000000 15 S 3.864547 5.598053 6.304832 4.683578 0.000000 16 O 3.183266 5.190072 6.424312 3.795475 1.408590 17 H 1.082393 3.725980 5.558301 1.800926 3.496698 18 H 4.025594 5.602921 5.927647 5.105012 3.237438 19 O 4.712518 5.883477 6.050625 5.516640 1.407056 16 17 18 19 16 O 0.000000 17 H 2.699415 0.000000 18 H 3.964683 3.734787 0.000000 19 O 2.630059 4.596009 3.684619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206717 0.6609511 0.5713329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6117109735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582609343E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037104 0.000026081 0.000008109 2 6 -0.000009386 0.000009971 -0.000098860 3 6 -0.000031376 0.000019732 -0.000048258 4 6 -0.000062490 0.000066541 -0.000042069 5 6 -0.000128341 0.000018772 0.000140438 6 6 -0.000141423 -0.000028383 0.000141818 7 1 -0.000010268 0.000001875 -0.000001201 8 1 -0.000001398 0.000005846 -0.000001750 9 1 -0.000002488 0.000023854 -0.000023068 10 6 -0.000052486 0.000045823 -0.000022418 11 6 -0.000029070 -0.000041511 -0.000168875 12 1 -0.000004717 -0.000020608 0.000029168 13 1 0.000003950 -0.000009153 0.000034902 14 1 -0.000001319 -0.000003758 -0.000010759 15 16 0.000252009 -0.000093546 0.000019720 16 8 0.000195835 -0.000086372 0.000155733 17 1 -0.000030884 -0.000006528 -0.000043641 18 1 -0.000002424 0.000005297 -0.000002450 19 8 0.000093380 0.000066068 -0.000066538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252009 RMS 0.000073385 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070767079 at pt 101 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.83069 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83069 2 -0.00761 -9.56506 3 -0.00757 -9.29945 4 -0.00753 -9.03384 5 -0.00748 -8.76822 6 -0.00744 -8.50260 7 -0.00739 -8.23696 8 -0.00733 -7.97131 9 -0.00727 -7.70565 10 -0.00721 -7.43996 11 -0.00714 -7.17427 12 -0.00706 -6.90857 13 -0.00698 -6.64286 14 -0.00689 -6.37715 15 -0.00679 -6.11143 16 -0.00667 -5.84571 17 -0.00655 -5.57999 18 -0.00642 -5.31427 19 -0.00627 -5.04855 20 -0.00611 -4.78283 21 -0.00594 -4.51711 22 -0.00574 -4.25139 23 -0.00553 -3.98567 24 -0.00529 -3.71995 25 -0.00503 -3.45423 26 -0.00474 -3.18851 27 -0.00442 -2.92279 28 -0.00407 -2.65707 29 -0.00369 -2.39135 30 -0.00327 -2.12563 31 -0.00282 -1.85991 32 -0.00235 -1.59419 33 -0.00185 -1.32848 34 -0.00135 -1.06276 35 -0.00087 -0.79705 36 -0.00044 -0.53136 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26569 40 -0.00080 0.53132 41 -0.00205 0.79699 42 -0.00414 1.06268 43 -0.00719 1.32839 44 -0.01123 1.59412 45 -0.01618 1.85985 46 -0.02182 2.12558 47 -0.02788 2.39131 48 -0.03408 2.65704 49 -0.04011 2.92275 50 -0.04568 3.18842 51 -0.05051 3.45395 52 -0.05442 3.71912 53 -0.05739 3.98365 54 -0.05961 4.24797 55 -0.06130 4.51247 56 -0.06261 4.77700 57 -0.06369 5.04192 58 -0.06461 5.30722 59 -0.06542 5.57268 60 -0.06613 5.83820 61 -0.06676 6.10376 62 -0.06732 6.36932 63 -0.06783 6.63490 64 -0.06828 6.90051 65 -0.06869 7.16613 66 -0.06907 7.43179 67 -0.06940 7.69746 68 -0.06971 7.96316 69 -0.06999 8.22886 70 -0.07024 8.49458 71 -0.07047 8.76031 72 -0.07067 9.02604 73 -0.07085 9.29178 74 -0.07101 9.55753 75 -0.07115 9.82327 76 -0.07127 10.08902 77 -0.07138 10.35476 78 -0.07147 10.62050 79 -0.07155 10.88623 80 -0.07161 11.15196 81 -0.07167 11.41768 82 -0.07172 11.68341 83 -0.07176 11.94913 84 -0.07180 12.21486 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550149 -1.210066 -0.287535 2 6 0 -1.445466 -1.368237 0.466742 3 6 0 -0.664641 -0.219572 0.957207 4 6 0 -1.064866 1.126690 0.468162 5 6 0 -2.322082 1.216480 -0.293905 6 6 0 -3.016703 0.121346 -0.657410 7 1 0 0.940636 0.395817 2.233854 8 1 0 -3.129405 -2.060123 -0.646027 9 1 0 -1.085022 -2.357405 0.749437 10 6 0 0.358298 -0.409423 1.809647 11 6 0 -0.318095 2.224459 0.673246 12 1 0 -2.654656 2.219184 -0.563355 13 1 0 -3.937771 0.186453 -1.234042 14 1 0 -0.595639 3.206985 0.319329 15 16 0 2.287745 -0.406414 -0.432569 16 8 0 2.388822 0.998105 -0.467735 17 1 0 0.636287 2.217870 1.183821 18 1 0 0.645993 -1.381057 2.181953 19 8 0 1.887030 -1.450310 -1.286684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523791 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467245 1.346830 7 H 4.595850 3.453701 2.141364 2.770177 4.208133 8 H 1.089335 2.133685 3.468870 3.957211 3.392917 9 H 2.130327 1.090087 2.188657 3.495488 3.923205 10 C 3.673999 2.444644 1.345028 2.486890 3.775305 11 C 4.207270 3.771084 2.484756 1.343437 2.442819 12 H 3.441911 3.923369 3.495683 2.187465 1.090240 13 H 2.184408 3.394305 3.959774 3.469168 2.134306 14 H 4.868134 4.655813 3.486107 2.137745 2.705323 15 S 4.906334 3.958628 3.268481 3.794960 4.889123 16 O 5.413125 4.601585 3.582852 3.580558 4.719166 17 H 4.906017 4.208095 2.772163 2.144006 3.455199 18 H 4.042639 2.704869 2.137009 3.486103 4.656881 19 O 4.554620 3.766532 3.613971 4.293495 5.080748 6 7 8 9 10 6 C 0.000000 7 H 4.908694 0.000000 8 H 2.184408 5.557930 0.000000 9 H 3.443083 3.726528 2.493031 0.000000 10 C 4.214109 1.080499 4.573754 2.646101 0.000000 11 C 3.670996 2.713639 5.291653 4.646230 2.947244 12 H 2.130926 4.906645 4.306354 5.013216 4.649581 13 H 1.088627 5.989072 2.458927 4.306226 5.298615 14 H 4.041872 3.732052 5.924045 5.602403 4.026096 15 S 5.335378 3.093232 5.667966 4.071739 2.958092 16 O 5.479451 3.123872 6.311528 4.980818 3.360154 17 H 4.596724 2.124871 5.985817 4.907620 2.715070 18 H 4.871811 1.801884 4.765736 2.449851 1.079561 19 O 5.187743 4.086322 5.093813 3.715063 3.606624 11 12 13 14 15 11 C 0.000000 12 H 2.643620 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.080576 2.448353 4.765125 0.000000 15 S 3.864547 5.598053 6.304832 4.683578 0.000000 16 O 3.183266 5.190072 6.424312 3.795475 1.408590 17 H 1.082393 3.725980 5.558301 1.800926 3.496698 18 H 4.025594 5.602921 5.927647 5.105012 3.237438 19 O 4.712518 5.883477 6.050625 5.516640 1.407056 16 17 18 19 16 O 0.000000 17 H 2.699415 0.000000 18 H 3.964683 3.734787 0.000000 19 O 2.630059 4.596009 3.684619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206717 0.6609511 0.5713329 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 1 1 C 1S 0.00234 0.00302 0.32992 0.36984 0.18138 2 1PX 0.00159 0.00074 0.07403 0.00098 0.09882 3 1PY 0.00077 0.00146 0.08853 0.06952 -0.07100 4 1PZ 0.00071 0.00058 0.04564 -0.00208 0.07238 5 2 C 1S 0.00684 0.00339 0.34926 0.13145 0.37514 6 1PX 0.00340 -0.00023 -0.03238 -0.15697 0.02316 7 1PY 0.00279 0.00264 0.11108 -0.02192 0.01763 8 1PZ 0.00056 0.00041 -0.02675 -0.10599 0.02010 9 3 C 1S 0.01824 0.01251 0.40023 -0.30725 0.29361 10 1PX 0.00881 0.00233 -0.04883 -0.13803 0.05037 11 1PY 0.00034 0.00472 0.01945 -0.08330 -0.18908 12 1PZ -0.00164 0.00091 -0.04007 -0.09097 0.06343 13 4 C 1S 0.01040 0.01493 0.39358 -0.28285 -0.31950 14 1PX 0.00462 0.00379 -0.02571 -0.15567 0.04935 15 1PY -0.00272 0.00008 -0.06309 -0.05138 -0.18739 16 1PZ 0.00082 0.00117 -0.00885 -0.08680 0.06722 17 5 C 1S 0.00278 0.00644 0.34581 0.15449 -0.37248 18 1PX 0.00172 0.00241 0.04199 -0.12155 -0.04049 19 1PY -0.00092 -0.00100 -0.10521 -0.12273 -0.01892 20 1PZ 0.00075 0.00136 0.03142 -0.06577 -0.01727 21 6 C 1S 0.00169 0.00387 0.32765 0.37681 -0.15845 22 1PX 0.00118 0.00171 0.10531 0.04474 -0.02928 23 1PY -0.00002 0.00055 0.00388 -0.03975 -0.14289 24 1PZ 0.00061 0.00102 0.06581 0.03079 -0.00680 25 7 H 1S 0.01080 0.00973 0.06964 -0.15132 0.08668 26 8 H 1S 0.00045 0.00066 0.09679 0.14244 0.07288 27 9 H 1S 0.00316 0.00023 0.10889 0.02854 0.17154 28 10 C 1S 0.01959 0.01210 0.19476 -0.34392 0.29739 29 1PX 0.00284 0.00026 -0.08330 0.07208 -0.08072 30 1PY 0.00180 0.00568 0.02003 -0.04838 -0.03987 31 1PZ -0.01045 -0.00269 -0.07023 0.06829 -0.06101 32 11 C 1S 0.00741 0.01338 0.19022 -0.31912 -0.32479 33 1PX 0.00092 0.00091 -0.05624 0.02951 0.09152 34 1PY -0.00426 -0.00510 -0.09135 0.09948 0.05578 35 1PZ -0.00014 -0.00011 -0.01476 -0.00561 0.04142 36 12 H 1S 0.00074 0.00222 0.10787 0.03915 -0.17280 37 13 H 1S 0.00027 0.00096 0.09587 0.14473 -0.06312 38 14 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14547 39 15 S 1S 0.63527 0.00621 -0.01094 0.00347 0.00213 40 1PX -0.06370 0.09317 -0.01219 0.01765 -0.00939 41 1PY 0.06868 0.46098 -0.01292 0.00935 -0.00098 42 1PZ -0.18309 0.15302 0.00892 -0.01742 0.01424 43 1D 0 -0.03377 -0.03670 0.00193 -0.00192 0.00029 44 1D+1 0.02013 -0.01967 -0.00052 0.00106 -0.00111 45 1D-1 0.05584 -0.05395 -0.00008 0.00004 -0.00134 46 1D+2 -0.09154 -0.03018 0.00392 -0.00404 0.00174 47 1D-2 0.03649 -0.01519 -0.00093 0.00144 -0.00031 48 16 O 1S 0.44302 0.58855 -0.02884 0.02652 -0.00678 49 1PX -0.02900 -0.00696 -0.00367 0.00848 -0.00042 50 1PY -0.25540 -0.18138 0.01142 -0.00969 -0.00067 51 1PZ -0.02090 0.02187 0.00320 -0.00778 0.00237 52 17 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09755 53 18 H 1S 0.00824 0.00230 0.06491 -0.11860 0.13661 54 19 O 1S 0.45506 -0.58057 0.00087 0.00364 -0.01259 55 1PX 0.06761 -0.05458 -0.00328 0.00489 -0.00439 56 1PY 0.21235 -0.11862 -0.00230 0.00255 -0.00285 57 1PZ 0.13706 -0.12048 0.00160 -0.00308 0.00210 6 7 8 9 10 O O O O O Eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 1 1 C 1S 0.28852 0.28688 0.08854 -0.03697 -0.23436 2 1PX 0.11681 -0.18455 -0.14946 -0.00006 0.01657 3 1PY -0.14384 0.03396 0.14478 0.02034 0.16159 4 1PZ 0.08449 -0.12340 -0.10798 0.00107 0.00497 5 2 C 1S 0.28772 -0.20907 -0.27790 0.02330 0.14045 6 1PX -0.14709 -0.12054 -0.03255 0.03480 0.22329 7 1PY -0.06345 -0.07820 0.20372 0.00833 0.09460 8 1PZ -0.10126 -0.07498 -0.03698 0.02828 0.14485 9 3 C 1S -0.13588 -0.17201 0.22648 0.03216 0.19026 10 1PX -0.14333 0.20254 -0.05526 -0.00798 -0.07446 11 1PY 0.01582 0.03620 0.29423 -0.03587 -0.17459 12 1PZ -0.12391 0.15262 -0.07958 0.01453 -0.06113 13 4 C 1S 0.14343 -0.16529 0.21775 -0.04312 -0.20024 14 1PX 0.11813 0.17933 0.11778 0.02277 0.17120 15 1PY 0.14842 0.16480 -0.26689 0.00272 -0.03137 16 1PZ 0.03300 0.07750 0.11867 0.01540 0.08825 17 5 C 1S -0.29034 -0.20605 -0.27725 -0.01326 -0.13666 18 1PX 0.14933 -0.12529 0.08528 -0.04117 -0.21948 19 1PY 0.08919 -0.05109 -0.17655 -0.01367 -0.12618 20 1PZ 0.08129 -0.07793 0.06993 -0.02344 -0.12916 21 6 C 1S -0.29146 0.28324 0.09938 0.03944 0.23893 22 1PX 0.00265 -0.10745 -0.02356 -0.01961 -0.11419 23 1PY -0.20412 -0.18878 -0.22798 0.02078 0.09788 24 1PZ 0.01300 -0.05749 0.00028 -0.01240 -0.07575 25 7 H 1S -0.13748 0.20104 -0.07785 -0.02315 -0.21095 26 8 H 1S 0.14134 0.19402 0.04210 -0.02648 -0.19017 27 9 H 1S 0.11832 -0.08482 -0.24915 0.01739 0.07929 28 10 C 1S -0.34333 0.29928 -0.17335 -0.01079 -0.25053 29 1PX 0.02782 0.08751 -0.09434 -0.04218 -0.16770 30 1PY 0.00631 0.03449 0.14128 -0.00798 -0.03291 31 1PZ 0.01995 0.06321 -0.09256 -0.00513 -0.14778 32 11 C 1S 0.34843 0.29544 -0.16559 0.04509 0.25605 33 1PX -0.02634 0.08365 0.00476 0.02980 0.16047 34 1PY -0.02419 0.05184 -0.18058 0.02924 0.14404 35 1PZ -0.01215 0.04013 0.03792 0.01006 0.05441 36 12 H 1S -0.12005 -0.08428 -0.24979 -0.00240 -0.07271 37 13 H 1S -0.14228 0.19119 0.04953 0.03258 0.19588 38 14 H 1S 0.15371 0.14370 -0.18255 0.03128 0.16737 39 15 S 1S -0.00913 0.01255 -0.01965 -0.51289 0.07594 40 1PX 0.00893 -0.01321 0.00247 -0.02008 0.00356 41 1PY 0.00285 -0.00516 0.00522 0.02391 -0.00150 42 1PZ -0.01614 0.02119 -0.01464 -0.06133 -0.00714 43 1D 0 -0.00055 0.00142 -0.00029 -0.00471 0.00047 44 1D+1 0.00113 -0.00085 0.00054 0.00414 0.00021 45 1D-1 0.00084 0.00081 0.00041 0.00874 -0.00119 46 1D+2 -0.00161 0.00222 -0.00074 -0.01551 0.00241 47 1D-2 0.00014 -0.00148 -0.00009 0.00582 -0.00152 48 16 O 1S 0.01229 -0.01868 0.01399 0.51509 -0.07660 49 1PX -0.00028 -0.01183 0.00179 0.01696 -0.00881 50 1PY 0.00380 0.00267 0.00559 0.29764 -0.04235 51 1PZ -0.00322 0.01375 -0.00684 -0.01915 -0.00157 52 17 H 1S 0.13792 0.19518 -0.07074 0.04058 0.20809 53 18 H 1S -0.15337 0.14705 -0.19031 -0.01061 -0.16143 54 19 O 1S 0.01108 -0.00690 0.01718 0.51327 -0.08378 55 1PX 0.00285 -0.00341 0.00059 -0.08592 0.01532 56 1PY 0.00093 -0.00022 -0.00254 -0.21115 0.04093 57 1PZ -0.00445 0.00701 -0.01067 -0.18943 0.02814 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 1 1 C 1S -0.03789 -0.02978 0.18539 -0.00628 0.00203 2 1PX 0.22643 0.18855 -0.07792 0.02648 -0.02642 3 1PY 0.27757 -0.22846 -0.11885 -0.00366 -0.01909 4 1PZ 0.13674 0.13086 -0.04060 0.05606 -0.02564 5 2 C 1S -0.00349 0.07411 -0.17572 0.01104 -0.00227 6 1PX -0.13086 -0.17889 -0.10353 -0.06349 0.03141 7 1PY 0.23259 -0.20355 0.19306 -0.00707 0.01798 8 1PZ -0.10183 -0.12676 -0.06388 0.01500 0.00560 9 3 C 1S -0.10195 -0.02588 0.20380 0.00423 0.01824 10 1PX -0.13938 0.06286 0.12066 -0.04085 -0.01444 11 1PY 0.01768 0.30127 -0.01061 0.03909 -0.00438 12 1PZ -0.10011 -0.00525 0.12685 0.08653 -0.04517 13 4 C 1S -0.09341 -0.03172 -0.21603 -0.00165 0.00095 14 1PX -0.08101 0.20393 -0.11981 0.00316 -0.01453 15 1PY -0.13098 -0.16866 -0.12416 0.00692 -0.03153 16 1PZ -0.03892 0.15850 -0.01866 0.07273 -0.01181 17 5 C 1S -0.01808 0.07320 0.17264 -0.00961 0.00683 18 1PX 0.03907 -0.26003 -0.05137 -0.04925 0.01406 19 1PY -0.29039 -0.02260 0.19977 -0.01602 0.03591 20 1PZ 0.04542 -0.14777 -0.02872 0.00624 0.00187 21 6 C 1S -0.02277 -0.03006 -0.18596 0.00676 -0.01074 22 1PX 0.31288 -0.00724 0.14803 -0.01240 -0.02517 23 1PY 0.01237 0.32371 -0.01833 0.03805 -0.01533 24 1PZ 0.19848 -0.01969 0.10048 0.01979 -0.02029 25 7 H 1S 0.18243 0.18277 -0.10545 0.03133 -0.00065 26 8 H 1S -0.27068 0.00628 0.19500 -0.02459 0.02841 27 9 H 1S -0.18045 0.08943 -0.24751 -0.00395 -0.00372 28 10 C 1S 0.08665 -0.03334 -0.02767 0.03039 -0.02564 29 1PX 0.22055 0.06570 -0.26264 -0.05264 0.03429 30 1PY 0.01486 0.34724 0.11891 0.04114 -0.00082 31 1PZ 0.18499 -0.00162 -0.21802 0.07576 -0.02592 32 11 C 1S 0.09135 -0.03007 0.03826 0.01448 -0.00510 33 1PX 0.18769 0.23055 0.14930 -0.02780 0.02607 34 1PY 0.18101 -0.17713 0.33635 0.00144 0.02149 35 1PZ 0.06142 0.16803 0.02717 0.03406 0.00649 36 12 H 1S -0.19547 0.09121 0.23437 -0.00624 0.02419 37 13 H 1S -0.25382 0.00659 -0.21684 0.00469 0.01681 38 14 H 1S 0.10451 -0.18913 0.19941 0.00512 0.00576 39 15 S 1S 0.00450 0.00197 -0.00090 -0.00100 0.12080 40 1PX -0.01111 -0.04272 0.00039 0.55895 0.18904 41 1PY -0.00510 0.00798 0.00484 -0.03572 -0.21386 42 1PZ 0.02633 0.02769 -0.02494 -0.22334 0.47236 43 1D 0 -0.00001 -0.00061 0.00203 0.02417 -0.06070 44 1D+1 0.00023 0.00161 0.00029 -0.03188 -0.01392 45 1D-1 0.00315 0.00390 -0.00059 -0.00424 0.07073 46 1D+2 -0.00017 0.00104 0.00173 -0.00934 -0.05806 47 1D-2 -0.00124 -0.00422 -0.00144 0.01441 0.03545 48 16 O 1S 0.00168 -0.00954 -0.00484 -0.00844 0.10020 49 1PX -0.01514 -0.04882 -0.00390 0.50202 0.22299 50 1PY 0.00953 0.00344 0.00081 -0.05152 0.06049 51 1PZ 0.02762 0.03702 -0.01659 -0.20253 0.51360 52 17 H 1S 0.17808 0.17826 0.11295 -0.00779 0.02061 53 18 H 1S 0.11093 -0.20374 -0.18999 -0.00366 -0.00891 54 19 O 1S 0.00699 0.01002 -0.01065 -0.00138 0.07179 55 1PX -0.00726 -0.03119 0.00800 0.50321 0.14120 56 1PY -0.00928 -0.00483 0.01999 -0.02983 -0.38915 57 1PZ 0.00948 0.00666 -0.00970 -0.20089 0.38429 16 17 18 19 20 O O O O O Eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 1 1 C 1S 0.00123 0.02199 0.05514 -0.06303 -0.00064 2 1PX -0.00667 0.17515 0.22650 0.06505 -0.19368 3 1PY -0.01558 0.11531 0.20664 0.10581 0.01229 4 1PZ -0.00484 0.13682 0.14076 0.09858 0.28511 5 2 C 1S -0.00791 0.06623 -0.01423 0.07821 -0.00967 6 1PX -0.00005 -0.14202 -0.20184 -0.05879 -0.20510 7 1PY -0.01850 0.40496 0.03996 -0.13606 -0.00789 8 1PZ -0.00010 -0.09605 -0.13558 0.02880 0.29055 9 3 C 1S -0.00613 0.05471 -0.05180 -0.00091 -0.01798 10 1PX 0.00342 -0.19528 0.27272 0.05582 -0.23582 11 1PY 0.00947 -0.04052 -0.10005 0.08005 0.03521 12 1PZ 0.00329 -0.12375 0.20812 0.13584 0.31524 13 4 C 1S 0.00804 -0.03524 -0.05932 -0.01182 0.02027 14 1PX 0.00440 0.09514 0.21784 -0.18046 -0.19671 15 1PY -0.00857 0.03293 0.34934 0.02307 0.05920 16 1PZ 0.00217 0.07482 0.05193 -0.01172 0.34180 17 5 C 1S 0.00628 -0.05823 -0.03354 -0.06859 0.00872 18 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1PX 1.00643 7 1PY 1.05580 8 1PZ 1.01899 9 3 C 1S 1.09163 10 1PX 0.92990 11 1PY 0.94513 12 1PZ 0.93483 13 4 C 1S 1.08975 14 1PX 0.96374 15 1PY 0.95570 16 1PZ 0.97491 17 5 C 1S 1.11323 18 1PX 0.98570 19 1PY 1.05543 20 1PZ 0.99379 21 6 C 1S 1.10741 22 1PX 1.04904 23 1PY 0.97610 24 1PZ 1.02345 25 7 H 1S 0.83448 26 8 H 1S 0.85363 27 9 H 1S 0.84395 28 10 C 1S 1.12429 29 1PX 1.07145 30 1PY 1.15835 31 1PZ 1.07425 32 11 C 1S 1.12737 33 1PX 1.08531 34 1PY 1.06743 35 1PZ 1.03719 36 12 H 1S 0.84957 37 13 H 1S 0.85089 38 14 H 1S 0.84392 39 15 S 1S 1.90056 40 1PX 0.77067 41 1PY 0.78981 42 1PZ 0.86043 43 1D 0 0.07220 44 1D+1 0.01803 45 1D-1 0.14857 46 1D+2 0.19328 47 1D-2 0.10154 48 16 O 1S 1.86997 49 1PX 1.58910 50 1PY 1.46514 51 1PZ 1.65805 52 17 H 1S 0.83480 53 18 H 1S 0.83911 54 19 O 1S 1.86967 55 1PX 1.58445 56 1PY 1.48203 57 1PZ 1.63563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984096 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.834479 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843952 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428337 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317296 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843924 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855094 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582264 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834799 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839114 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.571772 Mulliken charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098514 4 C 0.015904 5 C -0.148146 6 C -0.155991 7 H 0.165521 8 H 0.146370 9 H 0.156048 10 C -0.428337 11 C -0.317296 12 H 0.150431 13 H 0.149115 14 H 0.156076 15 S 1.144906 16 O -0.582264 17 H 0.165201 18 H 0.160886 19 O -0.571772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098514 4 C 0.015904 5 C 0.002285 6 C -0.006876 10 C -0.101929 11 C 0.003981 15 S 1.144906 16 O -0.582264 19 O -0.571772 APT charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098514 4 C 0.015904 5 C -0.148146 6 C -0.155991 7 H 0.165521 8 H 0.146370 9 H 0.156048 10 C -0.428337 11 C -0.317296 12 H 0.150431 13 H 0.149115 14 H 0.156076 15 S 1.144906 16 O -0.582264 17 H 0.165201 18 H 0.160886 19 O -0.571772 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098514 4 C 0.015904 5 C 0.002285 6 C -0.006876 10 C -0.101929 11 C 0.003981 15 S 1.144906 16 O -0.582264 19 O -0.571772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286117109735D+02 E-N=-5.858637227219D+02 KE=-3.419243163405D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186586 -0.900258 2 O -1.118434 -0.876745 3 O -1.090178 -1.102916 4 O -1.012782 -1.021409 5 O -0.990304 -1.004770 6 O -0.903026 -0.910482 7 O -0.835891 -0.853324 8 O -0.767330 -0.773587 9 O -0.736708 -0.591692 10 O -0.719908 -0.730431 11 O -0.628087 -0.624170 12 O -0.605575 -0.577667 13 O -0.592986 -0.610866 14 O -0.561120 -0.389393 15 O -0.545103 -0.375466 16 O -0.541246 -0.364182 17 O -0.527350 -0.524740 18 O -0.523643 -0.498033 19 O -0.508407 -0.528913 20 O -0.490998 -0.489700 21 O -0.486547 -0.488189 22 O -0.448597 -0.439938 23 O -0.440320 -0.277729 24 O -0.439985 -0.267631 25 O -0.426815 -0.437821 26 O -0.400576 -0.415474 27 O -0.396965 -0.417466 28 O -0.352037 -0.246087 29 O -0.319188 -0.357137 30 V -0.029761 -0.303915 31 V -0.012897 -0.125661 32 V 0.015312 -0.084249 33 V 0.037178 -0.269286 34 V 0.039725 -0.271063 35 V 0.093520 -0.238247 36 V 0.112247 -0.001173 37 V 0.139543 -0.219980 38 V 0.143172 -0.214107 39 V 0.153848 -0.228985 40 V 0.167957 -0.197116 41 V 0.189377 -0.200893 42 V 0.195734 -0.207100 43 V 0.199062 -0.219263 44 V 0.211059 -0.213867 45 V 0.214469 -0.225748 46 V 0.217047 -0.239016 47 V 0.220455 -0.235872 48 V 0.222879 -0.244156 49 V 0.224875 -0.204109 50 V 0.226676 -0.227199 51 V 0.227915 -0.236946 52 V 0.238844 -0.245344 53 V 0.305158 -0.043514 54 V 0.313300 -0.115904 55 V 0.316777 -0.086959 56 V 0.328116 -0.093471 57 V 0.354039 -0.040206 Total kinetic energy from orbitals=-3.419243163405D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 17.860 120.045 34.991 10.027 44.922 This type of calculation cannot be archived. NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 4 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 20:34:31 2018.