Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65605 0.72993 -0.64526 C -0.65604 -0.72993 -0.64525 C -1.80164 -1.41359 -0.05876 C -2.85283 -0.72401 0.44646 C -2.85284 0.72398 0.44645 C -1.80166 1.41357 -0.05878 C 0.4851 1.41325 -0.9909 C 0.48515 -1.41322 -0.99086 H -1.78388 -2.50334 -0.05891 H -3.71958 -1.23185 0.86828 H -3.7196 1.2318 0.86827 H -1.78393 2.50332 -0.05894 H 1.17754 1.09227 -1.76333 H 1.17754 -1.09225 -1.76334 S 1.81081 -0.00002 0.3705 O 1.42187 0.00008 1.74028 O 3.12573 -0.00002 -0.18051 H 0.60146 2.46563 -0.75847 H 0.60152 -2.4656 -0.75843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656048 0.729926 -0.645259 2 6 0 -0.656037 -0.729928 -0.645245 3 6 0 -1.801635 -1.413589 -0.058764 4 6 0 -2.852830 -0.724010 0.446458 5 6 0 -2.852841 0.723976 0.446453 6 6 0 -1.801661 1.413570 -0.058777 7 6 0 0.485102 1.413249 -0.990897 8 6 0 0.485150 -1.413224 -0.990855 9 1 0 -1.783884 -2.503336 -0.058914 10 1 0 -3.719576 -1.231849 0.868280 11 1 0 -3.719595 1.231804 0.868274 12 1 0 -1.783930 2.503317 -0.058937 13 1 0 1.177542 1.092272 -1.763330 14 1 0 1.177537 -1.092250 -1.763343 15 16 0 1.810809 -0.000018 0.370503 16 8 0 1.421865 0.000079 1.740278 17 8 0 3.125734 -0.000019 -0.180511 18 1 0 0.601461 2.465627 -0.758469 19 1 0 0.601521 -2.465604 -0.758431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500200 1.457308 0.000000 4 C 2.851601 2.453110 1.354909 0.000000 5 C 2.453114 2.851594 2.435049 1.447986 0.000000 6 C 1.457312 2.500197 2.827159 2.435050 1.354908 7 C 1.374270 2.452525 3.753538 4.216119 3.699045 8 C 2.452521 1.374281 2.469449 3.699053 4.216119 9 H 3.474161 2.181925 1.089892 2.136363 3.437093 10 H 3.940122 3.453687 2.137975 1.089533 2.180463 11 H 3.453691 3.940117 3.396480 2.180463 1.089534 12 H 2.181927 3.474158 3.916946 3.437093 2.136362 13 H 2.177942 2.816476 4.249751 4.942261 4.611157 14 H 2.816464 2.177938 3.447363 4.611147 4.942249 15 S 2.765859 2.765835 3.902846 4.720113 4.720124 16 O 3.246719 3.246738 3.952969 4.524521 4.524502 17 O 3.879521 3.879502 5.127569 6.054790 6.054801 18 H 2.146347 3.435941 4.616576 4.853634 4.051838 19 H 3.435942 2.146354 2.715037 4.051845 4.853636 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753537 2.826473 0.000000 9 H 3.916946 4.621312 2.684283 0.000000 10 H 3.396480 5.303998 4.600978 2.494649 0.000000 11 H 2.137974 4.600969 5.304000 4.307891 2.463653 12 H 1.089891 2.684270 4.621308 5.006653 4.307891 13 H 3.447373 1.085888 2.711759 4.960189 6.025668 14 H 4.249741 2.711764 1.085892 3.696790 5.561173 15 S 3.902877 2.368171 2.368083 4.401456 5.687737 16 O 3.952933 3.214637 3.214646 4.447584 5.358399 17 O 5.127599 3.102739 3.102658 5.512325 7.033892 18 H 2.715030 1.084003 3.887546 5.556063 5.915150 19 H 4.616578 3.887556 1.084005 2.486143 4.779144 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.561183 3.696799 0.000000 14 H 6.025657 4.960180 2.184522 0.000000 15 S 5.687753 4.401506 2.479389 2.479376 0.000000 16 O 5.358372 4.447527 3.678022 3.678075 1.423925 17 O 7.033908 5.512374 2.737493 2.737480 1.425708 18 H 4.779136 2.486133 1.796585 3.741674 2.969260 19 H 5.915153 5.556064 3.741671 1.796592 2.969172 16 17 18 19 16 O 0.000000 17 O 2.567606 0.000000 18 H 3.604959 3.575668 0.000000 19 H 3.605011 3.575577 4.931231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052226 0.7011132 0.6546323 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239751050027 1.379360237273 -1.219362794780 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239730263040 -1.379364016725 -1.219336338614 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 -3.404596741421 -2.671296074460 -0.111047866473 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 -5.391067403680 -1.368180617471 0.843683349836 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 -5.391088190668 1.368116366782 0.843673901205 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 -3.404645874301 2.671260169663 -0.111072432913 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916709926515 2.670653567575 -1.872523955898 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916800633369 -2.670606324421 -1.872444587400 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371052212837 -4.730619458593 -0.111331325393 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.028979970454 -2.327857247069 1.640811406662 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029015875251 2.327772209393 1.640800068305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371139140239 4.730583553797 -0.111374789094 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 2.225231889970 2.064094942619 -3.332210781901 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 2.225222441340 -2.064053368644 -3.332235348341 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 3.421933088965 -0.000034015070 0.700149201413 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 2.686935447935 0.000149288364 3.288648815086 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.906781224249 -0.000035904797 -0.341116353973 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.136596569612 4.659359775848 -1.433298690284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.136709953180 -4.659316312147 -1.433226880691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7105905064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173317081E-02 A.U. after 22 cycles NFock= 21 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=8.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41302 -0.05960 -0.25028 0.30073 2 1PX 0.02542 -0.02946 0.00346 -0.18556 -0.00027 3 1PY -0.01003 -0.06034 0.00581 0.02706 0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06584 0.01897 5 2 C 1S 0.06066 0.41302 -0.05960 -0.25027 -0.30074 6 1PX 0.02542 -0.02946 0.00346 -0.18556 0.00026 7 1PY 0.01003 0.06034 -0.00581 -0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06584 -0.01897 9 3 C 1S 0.01806 0.32674 -0.04901 0.17463 -0.38234 10 1PX 0.00965 0.01726 0.00023 -0.15220 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 13 4 C 1S 0.00847 0.29618 -0.04783 0.38777 -0.17279 14 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 17 5 C 1S 0.00847 0.29618 -0.04783 0.38777 0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 21 6 C 1S 0.01806 0.32674 -0.04901 0.17463 0.38234 22 1PX 0.00965 0.01727 0.00023 -0.15220 0.03734 23 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 25 7 C 1S 0.06747 0.19935 -0.05041 -0.31641 0.30272 26 1PX 0.00850 -0.08852 -0.00021 0.05478 -0.09979 27 1PY -0.02723 -0.06519 0.01343 0.07968 0.00183 28 1PZ 0.01848 0.02935 0.00667 -0.00870 0.03428 29 8 C 1S 0.06748 0.19935 -0.05041 -0.31641 -0.30272 30 1PX 0.00850 -0.08852 -0.00021 0.05478 0.09979 31 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 32 1PZ 0.01848 0.02934 0.00667 -0.00869 -0.03428 33 9 H 1S 0.00608 0.09960 -0.01539 0.04584 -0.17473 34 10 H 1S 0.00150 0.08382 -0.01417 0.14412 -0.06974 35 11 H 1S 0.00150 0.08382 -0.01417 0.14412 0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04584 0.17473 37 13 H 1S 0.03843 0.06965 -0.03630 -0.14306 0.09384 38 14 H 1S 0.03843 0.06965 -0.03631 -0.14306 -0.09384 39 15 S 1S 0.63389 -0.02777 -0.00743 -0.02250 -0.00001 40 1PX 0.15142 -0.12076 -0.30234 0.09624 0.00001 41 1PY 0.00002 0.00000 0.00002 0.00000 0.04853 42 1PZ 0.14320 0.00141 0.36666 0.07497 0.00000 43 1D 0 0.04154 0.00558 0.07699 0.00422 0.00000 44 1D+1 -0.07307 0.01519 0.00930 -0.01605 0.00000 45 1D-1 0.00001 0.00000 0.00001 0.00000 -0.00366 46 1D+2 0.05204 -0.01259 -0.04377 0.00717 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00447 48 16 O 1S 0.44564 0.02141 0.58785 0.06687 0.00000 49 1PX 0.09695 -0.01911 0.02875 0.02636 0.00000 50 1PY -0.00002 0.00000 -0.00001 0.00000 0.01147 51 1PZ -0.24612 -0.00877 -0.18222 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15834 -0.57016 0.08781 0.00001 53 1PX -0.22782 0.04863 0.17943 -0.00867 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.01146 55 1PZ 0.12376 -0.03187 -0.04358 0.03046 0.00000 56 18 H 1S 0.02307 0.06507 -0.01686 -0.10629 0.14077 57 19 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13120 -0.19804 -0.20640 -0.21132 -0.02960 2 1PX -0.15857 0.21371 -0.04183 0.13359 -0.03349 3 1PY -0.08667 0.07073 0.31044 -0.12602 -0.04754 4 1PZ 0.05866 -0.08262 0.03363 -0.06277 0.05926 5 2 C 1S 0.13119 -0.19805 -0.20641 0.21134 -0.02951 6 1PX 0.15858 0.21371 -0.04183 -0.13357 -0.03356 7 1PY -0.08666 -0.07072 -0.31044 -0.12604 0.04749 8 1PZ -0.05866 -0.08262 0.03364 0.06274 0.05929 9 3 C 1S -0.28201 -0.18682 0.29077 0.12658 0.03967 10 1PX 0.16703 -0.14968 -0.01808 0.26165 -0.01082 11 1PY -0.01298 -0.01754 -0.19787 -0.01173 0.01226 12 1PZ -0.07694 0.07986 0.01354 -0.13105 0.01554 13 4 C 1S -0.28037 0.29489 -0.10219 -0.24443 -0.03388 14 1PX -0.06408 -0.15315 0.10912 0.06755 0.05677 15 1PY 0.18573 0.11616 -0.20261 0.15085 -0.03123 16 1PZ 0.03184 0.07639 -0.05055 -0.03385 -0.02282 17 5 C 1S 0.28038 0.29488 -0.10218 0.24444 -0.03378 18 1PX 0.06407 -0.15315 0.10912 -0.06758 0.05674 19 1PY 0.18573 -0.11617 0.20262 0.15083 0.03129 20 1PZ -0.03184 0.07639 -0.05055 0.03386 -0.02280 21 6 C 1S 0.28201 -0.18683 0.29077 -0.12660 0.03961 22 1PX -0.16704 -0.14967 -0.01808 -0.26165 -0.01093 23 1PY -0.01299 0.01753 0.19787 -0.01173 -0.01226 24 1PZ 0.07694 0.07985 0.01354 0.13104 0.01559 25 7 C 1S -0.35978 0.28080 0.16839 0.24343 -0.08824 26 1PX 0.03078 0.10640 0.06142 0.20054 0.06998 27 1PY -0.00314 0.01004 0.17414 0.06883 -0.05495 28 1PZ -0.00224 -0.04934 -0.01183 -0.08765 0.04777 29 8 C 1S 0.35978 0.28079 0.16838 -0.24339 -0.08835 30 1PX -0.03078 0.10640 0.06143 -0.20056 0.06990 31 1PY -0.00314 -0.01003 -0.17413 0.06880 0.05499 32 1PZ 0.00223 -0.04934 -0.01183 0.08762 0.04782 33 9 H 1S -0.11676 -0.07305 0.24978 0.06685 0.00926 34 10 H 1S -0.13797 0.18817 -0.05354 -0.19400 -0.04001 35 11 H 1S 0.13797 0.18816 -0.05354 0.19401 -0.03993 36 12 H 1S 0.11676 -0.07305 0.24978 -0.06685 0.00923 37 13 H 1S -0.14827 0.19273 0.08304 0.20665 -0.02081 38 14 H 1S 0.14828 0.19273 0.08304 -0.20663 -0.02091 39 15 S 1S 0.00001 0.09477 0.00697 -0.00011 0.50448 40 1PX -0.00001 -0.08006 0.00409 0.00002 -0.06770 41 1PY -0.06995 0.00000 0.00000 0.09160 0.00001 42 1PZ 0.00000 -0.07202 -0.00408 0.00001 -0.05751 43 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 44 1D+1 0.00000 0.01224 0.00061 0.00000 0.00939 45 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 46 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 47 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 48 16 O 1S 0.00000 -0.06137 0.00525 0.00010 -0.49785 49 1PX 0.00000 -0.01717 0.00462 -0.00001 0.05776 50 1PY -0.01825 0.00000 0.00000 0.03523 -0.00001 51 1PZ 0.00000 -0.02296 0.00207 0.00006 -0.28197 52 17 O 1S -0.00001 -0.12083 -0.02812 0.00011 -0.49638 53 1PX 0.00000 -0.02792 -0.00613 0.00006 -0.26851 54 1PY -0.02047 0.00000 0.00000 0.04505 0.00001 55 1PZ 0.00000 -0.02671 -0.00337 -0.00002 0.09324 56 18 H 1S -0.16441 0.13489 0.18090 0.15851 -0.06264 57 19 H 1S 0.16441 0.13489 0.18090 -0.15849 -0.06272 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 1 1 C 1S -0.09119 0.03619 0.20625 0.06031 0.03524 2 1PX -0.15950 -0.11667 0.15308 -0.21486 -0.01674 3 1PY -0.08588 0.24198 0.08106 -0.06335 -0.00550 4 1PZ 0.04433 0.09971 -0.06035 -0.19803 0.06006 5 2 C 1S -0.09119 0.03618 -0.20625 0.06030 -0.03528 6 1PX -0.15950 -0.11668 -0.15308 -0.21486 0.01685 7 1PY 0.08588 -0.24197 0.08107 0.06333 -0.00556 8 1PZ 0.04433 0.09972 0.06033 -0.19808 -0.05995 9 3 C 1S -0.01672 -0.07897 0.18145 0.00933 -0.01526 10 1PX -0.04766 0.24749 0.02732 0.03369 -0.01264 11 1PY 0.28503 0.10196 -0.21384 -0.04462 -0.11429 12 1PZ 0.00995 -0.10541 -0.01297 -0.17774 -0.01108 13 4 C 1S -0.03379 0.02858 -0.19131 -0.01653 -0.00963 14 1PX 0.29622 -0.09767 0.13513 -0.17976 -0.05602 15 1PY 0.14649 0.28810 0.08707 -0.01959 -0.00555 16 1PZ -0.15055 0.05451 -0.06542 -0.03372 0.02086 17 5 C 1S -0.03379 0.02859 0.19131 -0.01653 0.00964 18 1PX 0.29622 -0.09767 -0.13512 -0.17973 0.05612 19 1PY -0.14649 -0.28809 0.08707 0.01958 -0.00558 20 1PZ -0.15055 0.05452 0.06541 -0.03373 -0.02084 21 6 C 1S -0.01671 -0.07898 -0.18145 0.00934 0.01525 22 1PX -0.04765 0.24749 -0.02734 0.03370 0.01264 23 1PY -0.28502 -0.10196 -0.21384 0.04458 -0.11431 24 1PZ 0.00995 -0.10541 0.01297 -0.17773 0.01117 25 7 C 1S 0.08112 0.04421 -0.01271 -0.00106 -0.04274 26 1PX 0.23815 -0.12636 -0.26928 0.04892 0.05443 27 1PY 0.09847 0.28292 -0.21982 0.03977 -0.10458 28 1PZ -0.12293 0.14869 0.07484 -0.26594 0.07982 29 8 C 1S 0.08112 0.04420 0.01271 -0.00104 0.04274 30 1PX 0.23815 -0.12633 0.26929 0.04889 -0.05446 31 1PY -0.09846 -0.28293 -0.21980 -0.03983 -0.10456 32 1PZ -0.12293 0.14869 -0.07485 -0.26601 -0.07968 33 9 H 1S -0.19060 -0.09615 0.24197 0.03786 0.07539 34 10 H 1S -0.25359 -0.00764 -0.21498 0.09181 0.03387 35 11 H 1S -0.25359 -0.00763 0.21497 0.09179 -0.03393 36 12 H 1S -0.19059 -0.09616 -0.24198 0.03783 -0.07541 37 13 H 1S 0.18431 -0.16304 -0.11140 0.14586 -0.00833 38 14 H 1S 0.18431 -0.16303 0.11141 0.14588 0.00826 39 15 S 1S -0.02244 0.01769 0.00000 -0.06095 0.00001 40 1PX -0.01031 0.08505 0.00000 0.34073 -0.00009 41 1PY 0.00000 -0.00001 -0.07806 0.00017 0.57674 42 1PZ -0.05237 0.11606 0.00000 0.06295 -0.00004 43 1D 0 0.00614 -0.00691 0.00000 -0.01578 0.00000 44 1D+1 -0.00178 0.00397 0.00000 0.03656 -0.00001 45 1D-1 0.00000 0.00000 0.00011 0.00001 0.03166 46 1D+2 -0.00764 0.00208 0.00000 0.01323 -0.00001 47 1D-2 0.00000 0.00000 -0.00735 0.00001 0.03646 48 16 O 1S 0.07526 -0.11329 0.00001 0.08088 -0.00004 49 1PX -0.02534 0.09338 0.00000 0.27964 -0.00007 50 1PY 0.00001 -0.00002 -0.05234 0.00016 0.52313 51 1PZ 0.05541 -0.07521 0.00001 0.23667 -0.00012 52 17 O 1S -0.00107 -0.04714 0.00000 -0.25077 0.00007 53 1PX -0.01098 -0.00068 0.00000 -0.22704 0.00006 54 1PY 0.00000 -0.00001 -0.06698 0.00015 0.52592 55 1PZ -0.05000 0.11841 0.00000 0.28912 -0.00010 56 18 H 1S 0.09784 0.20745 -0.16454 -0.00656 -0.07721 57 19 H 1S 0.09784 0.20746 0.16453 -0.00652 0.07722 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.00994 -0.04518 -0.03334 -0.02225 0.05426 2 1PX 0.14108 0.18396 0.21301 -0.08033 0.03426 3 1PY 0.03849 0.01182 0.16584 0.02759 -0.26634 4 1PZ -0.19180 -0.05709 -0.03129 0.10885 0.14948 5 2 C 1S -0.00994 0.04517 -0.03334 0.02224 0.05426 6 1PX 0.14108 -0.18392 0.21303 0.08033 0.03427 7 1PY -0.03849 0.01178 -0.16584 0.02753 0.26635 8 1PZ -0.19180 0.05708 -0.03129 -0.10888 0.14945 9 3 C 1S -0.02033 0.05665 -0.01016 0.06311 -0.04856 10 1PX -0.20074 -0.02373 -0.08498 -0.07426 -0.08906 11 1PY 0.04799 0.44862 0.03081 -0.09146 0.09203 12 1PZ 0.03045 -0.00963 0.08718 -0.00093 0.17906 13 4 C 1S 0.02481 0.03355 0.03442 -0.05288 -0.02399 14 1PX 0.15377 0.24587 0.18158 0.08167 0.02161 15 1PY -0.04244 0.02370 0.07915 0.01508 -0.33746 16 1PZ -0.12619 -0.12673 -0.04856 -0.05504 0.11570 17 5 C 1S 0.02481 -0.03354 0.03442 0.05289 -0.02397 18 1PX 0.15379 -0.24584 0.18161 -0.08167 0.02157 19 1PY 0.04244 0.02368 -0.07915 0.01501 0.33746 20 1PZ -0.12620 0.12672 -0.04857 0.05501 0.11572 21 6 C 1S -0.02032 -0.05665 -0.01016 -0.06310 -0.04857 22 1PX -0.20074 0.02371 -0.08498 0.07427 -0.08903 23 1PY -0.04801 0.44862 -0.03085 -0.09144 -0.09204 24 1PZ 0.03045 0.00964 0.08718 0.00090 0.17906 25 7 C 1S 0.05296 -0.02351 0.01193 -0.03743 0.03081 26 1PX -0.18516 -0.12699 -0.20301 -0.07026 0.06651 27 1PY -0.01378 -0.05516 -0.09449 0.42035 0.23921 28 1PZ -0.05409 0.10498 0.11683 0.28119 0.17071 29 8 C 1S 0.05296 0.02351 0.01193 0.03743 0.03083 30 1PX -0.18518 0.12695 -0.20303 0.07023 0.06653 31 1PY 0.01375 -0.05514 0.09451 0.42038 -0.23913 32 1PZ -0.05409 -0.10497 0.11684 -0.28123 0.17066 33 9 H 1S -0.04902 -0.29414 -0.03139 0.09093 -0.09255 34 10 H 1S -0.09847 -0.16704 -0.12987 -0.09930 0.12595 35 11 H 1S -0.09849 0.16702 -0.12988 0.09927 0.12599 36 12 H 1S -0.04902 0.29414 -0.03142 -0.09092 -0.09256 37 13 H 1S -0.04732 -0.10691 -0.12568 -0.26476 -0.10459 38 14 H 1S -0.04733 0.10689 -0.12569 0.26478 -0.10454 39 15 S 1S -0.07984 0.00000 -0.00590 0.00000 -0.03609 40 1PX 0.13677 0.00000 0.19348 -0.00001 0.12168 41 1PY 0.00000 0.11494 -0.00001 0.03326 0.00002 42 1PZ 0.35745 -0.00001 -0.17320 0.00001 0.03172 43 1D 0 0.01780 0.00000 -0.05809 0.00001 -0.03503 44 1D+1 0.07112 0.00000 0.00337 0.00000 0.03543 45 1D-1 0.00000 0.01123 0.00000 0.01414 0.00000 46 1D+2 -0.01187 0.00000 0.03434 0.00000 0.00833 47 1D-2 0.00000 0.00573 0.00000 0.00167 0.00000 48 16 O 1S -0.23876 0.00000 0.22802 -0.00002 0.03850 49 1PX 0.35535 0.00000 -0.00637 0.00000 0.10505 50 1PY -0.00004 0.12180 0.00004 0.05759 0.00004 51 1PZ -0.23619 -0.00001 0.42056 -0.00004 0.15291 52 17 O 1S 0.08198 0.00000 -0.23874 0.00001 -0.06656 53 1PX 0.32909 -0.00001 -0.39124 0.00002 -0.04165 54 1PY 0.00001 0.10448 0.00000 0.01949 0.00002 55 1PZ 0.29997 0.00000 0.13818 -0.00001 0.18710 56 18 H 1S -0.00567 -0.03562 -0.06107 0.31143 0.21916 57 19 H 1S -0.00565 0.03561 -0.06109 -0.31148 0.21911 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 1 1 C 1S -0.02590 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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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834119 Mulliken charges: 1 1 C 0.051232 2 C 0.051203 3 C -0.172171 4 C -0.125513 5 C -0.125508 6 C -0.172177 7 C -0.412612 8 C -0.412595 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175703 14 H 0.175704 15 S 1.340239 16 O -0.643867 17 O -0.672833 18 H 0.165884 19 H 0.165881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051203 3 C -0.016685 4 C 0.024715 5 C 0.024720 6 C -0.016690 7 C -0.071025 8 C -0.071010 15 S 1.340239 16 O -0.643867 17 O -0.672833 APT charges: 1 1 C 0.051232 2 C 0.051203 3 C -0.172171 4 C -0.125513 5 C -0.125508 6 C -0.172177 7 C -0.412612 8 C -0.412595 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175703 14 H 0.175704 15 S 1.340239 16 O -0.643867 17 O -0.672833 18 H 0.165884 19 H 0.165881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051203 3 C -0.016685 4 C 0.024715 5 C 0.024720 6 C -0.016690 7 C -0.071025 8 C -0.071010 15 S 1.340239 16 O -0.643867 17 O -0.672833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= -0.0003 Z= -1.9528 Tot= 3.7681 N-N= 3.377105905064D+02 E-N=-6.035201573235D+02 KE=-3.434122951604D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911276 2 O -1.109517 -1.101019 3 O -1.091795 -0.871279 4 O -1.031672 -1.024892 5 O -0.997333 -1.002864 6 O -0.910146 -0.910249 7 O -0.858967 -0.859474 8 O -0.782180 -0.777059 9 O -0.736731 -0.735604 10 O -0.731248 -0.607858 11 O -0.640870 -0.624416 12 O -0.619890 -0.575839 13 O -0.601199 -0.606870 14 O -0.554949 -0.472065 15 O -0.552545 -0.403008 16 O -0.541593 -0.426822 17 O -0.537175 -0.519992 18 O -0.532715 -0.426741 19 O -0.521922 -0.533824 20 O -0.512251 -0.481293 21 O -0.481917 -0.442144 22 O -0.466789 -0.448289 23 O -0.443617 -0.438849 24 O -0.435136 -0.269253 25 O -0.431654 -0.268673 26 O -0.415212 -0.381831 27 O -0.398907 -0.404885 28 O -0.329452 -0.291343 29 O -0.329424 -0.352904 30 V -0.054837 -0.293527 31 V -0.015581 -0.176806 32 V 0.016253 -0.263517 33 V 0.027782 -0.230603 34 V 0.046731 -0.097471 35 V 0.082052 -0.238587 36 V 0.102050 -0.037320 37 V 0.130766 -0.214237 38 V 0.134063 -0.206936 39 V 0.148554 -0.229275 40 V 0.159653 -0.195996 41 V 0.169939 -0.217920 42 V 0.175802 -0.197582 43 V 0.183567 -0.207582 44 V 0.196618 -0.235349 45 V 0.197517 -0.222737 46 V 0.201916 -0.240598 47 V 0.204241 -0.244149 48 V 0.208172 -0.268418 49 V 0.213879 -0.230397 50 V 0.215100 -0.230320 51 V 0.215317 -0.232409 52 V 0.220598 -0.224955 53 V 0.289551 -0.077358 54 V 0.292960 -0.123734 55 V 0.301241 -0.085618 56 V 0.302136 -0.106760 57 V 0.337439 -0.036242 Total kinetic energy from orbitals=-3.434122951604D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.056 -0.001 83.328 -27.291 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011324 0.000011815 -0.000006005 2 6 0.000018315 -0.000014222 -0.000007796 3 6 -0.000006106 -0.000000875 0.000006086 4 6 0.000003239 -0.000006633 -0.000001045 5 6 0.000002474 0.000006585 -0.000000852 6 6 -0.000005557 0.000000739 0.000005109 7 6 -0.000020311 0.000000840 -0.000010153 8 6 -0.000028877 -0.000000714 -0.000012796 9 1 -0.000000095 -0.000000204 -0.000000273 10 1 -0.000000378 -0.000000214 -0.000000091 11 1 -0.000000150 0.000000078 -0.000000105 12 1 -0.000000088 0.000000399 -0.000000172 13 1 0.000002137 -0.000000893 0.000003592 14 1 0.000002970 0.000000612 0.000005494 15 16 0.000015969 0.000003301 0.000013180 16 8 -0.000000687 -0.000001491 0.000003847 17 8 0.000002927 -0.000000616 -0.000000202 18 1 0.000001055 -0.000000180 0.000000568 19 1 0.000001840 0.000001672 0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028877 RMS 0.000007481 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 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701731 0.727129 -0.663482 2 6 0 -0.701721 -0.727131 -0.663468 3 6 0 -1.843970 -1.412911 -0.080244 4 6 0 -2.896772 -0.722825 0.426042 5 6 0 -2.896783 0.722791 0.426038 6 6 0 -1.843996 1.412892 -0.080257 7 6 0 0.453870 1.404561 -0.998391 8 6 0 0.453919 -1.404535 -0.998348 9 1 0 -1.826495 -2.502525 -0.080245 10 1 0 -3.762672 -1.232256 0.847608 11 1 0 -3.762691 1.232211 0.847602 12 1 0 -1.826541 2.502506 -0.080268 13 1 0 1.125755 1.095233 -1.794425 14 1 0 1.125749 -1.095212 -1.794436 15 16 0 1.759018 -0.000017 0.341482 16 8 0 1.379371 0.000078 1.716089 17 8 0 3.080186 -0.000019 -0.198929 18 1 0 0.572130 2.455293 -0.758670 19 1 0 0.572189 -2.455270 -0.758633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454260 0.000000 3 C 2.494924 1.454365 0.000000 4 C 2.847390 2.450571 1.356811 0.000000 5 C 2.450576 2.847383 2.434329 1.445616 0.000000 6 C 1.454369 2.494920 2.825802 2.434330 1.356810 7 C 1.380758 2.447789 3.749827 4.216821 3.704144 8 C 2.447785 1.380769 2.474525 3.704152 4.216822 9 H 3.469283 2.181122 1.089755 2.137558 3.435768 10 H 3.935980 3.450786 2.138916 1.089505 2.179379 11 H 3.450791 3.935974 3.396918 2.179379 1.089505 12 H 2.181124 3.469279 3.915456 3.435769 2.137557 13 H 2.180421 2.817754 4.248348 4.941308 4.609769 14 H 2.817742 2.180417 3.443634 4.609758 4.941296 15 S 2.755718 2.755694 3.893024 4.712322 4.712333 16 O 3.243755 3.243773 3.951363 4.524622 4.524603 17 O 3.879104 3.879085 5.124222 6.052855 6.052866 18 H 2.149031 3.429224 4.610943 4.851521 4.054436 19 H 3.429226 2.149039 2.717452 4.054443 4.851523 6 7 8 9 10 6 C 0.000000 7 C 2.474515 0.000000 8 C 3.749826 2.809096 0.000000 9 H 3.915456 4.616100 2.692356 0.000000 10 H 3.396919 5.304690 4.606177 2.494650 0.000000 11 H 2.138915 4.606168 5.304692 4.307901 2.464466 12 H 1.089755 2.692343 4.616096 5.005032 4.307900 13 H 3.443646 1.086638 2.708125 4.959643 6.024471 14 H 4.248339 2.708131 1.086643 3.692523 5.558402 15 S 3.893055 2.339126 2.339038 4.392756 5.680109 16 O 3.951328 3.193356 3.193363 4.446056 5.358499 17 O 5.124252 3.083751 3.083669 5.509278 7.031241 18 H 2.717445 1.084200 3.869069 5.549201 5.913430 19 H 4.610945 3.869080 1.084203 2.493216 4.781923 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 5.558414 3.692533 0.000000 14 H 6.024459 4.959634 2.190445 0.000000 15 S 5.680124 4.392805 2.482477 2.482464 0.000000 16 O 5.358472 4.446000 3.686108 3.686159 1.426070 17 O 7.031257 5.509327 2.750452 2.750439 1.427420 18 H 4.781915 2.493207 1.796956 3.739705 2.940678 19 H 5.913433 5.549201 3.739702 1.796963 2.940592 16 17 18 19 16 O 0.000000 17 O 2.561262 0.000000 18 H 3.578288 3.554182 0.000000 19 H 3.578341 3.554092 4.910563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0206778 0.7029670 0.6560852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0015122166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.082138 0.000000 -0.037862 Rot= 1.000000 0.000000 -0.000001 0.000000 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) = 0.370219284133E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.06D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.63D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035534 -0.000959734 0.000631725 2 6 -0.001028547 0.000957320 0.000629965 3 6 0.000516418 0.000138386 -0.000486456 4 6 -0.000227596 0.000519973 -0.000003916 5 6 -0.000228338 -0.000520037 -0.000003710 6 6 0.000516980 -0.000138522 -0.000487421 7 6 0.003530507 -0.002000898 0.002761431 8 6 0.003522051 0.002001152 0.002759042 9 1 0.000018111 0.000016419 -0.000015803 10 1 0.000014570 -0.000004840 -0.000004585 11 1 0.000014797 0.000004704 -0.000004599 12 1 0.000018120 -0.000016225 -0.000015702 13 1 -0.000360961 0.000211082 -0.000124178 14 1 -0.000360115 -0.000211387 -0.000122214 15 16 -0.005007303 0.000003640 -0.005376982 16 8 0.000314607 -0.000001795 -0.001233835 17 8 -0.000663024 -0.000000704 0.000506604 18 1 0.000222249 -0.000202778 0.000294804 19 1 0.000223005 0.000204245 0.000295831 ------------------------------------------------------------------- Cartesian Forces: Max 0.005376982 RMS 0.001399318 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 = 0.000004798 at pt 43 Maximum DWI gradient std dev = 0.055172514 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704694 0.723818 -0.661238 2 6 0 -0.704680 -0.723822 -0.661226 3 6 0 -1.842505 -1.412158 -0.081943 4 6 0 -2.897383 -0.721213 0.425873 5 6 0 -2.897395 0.721179 0.425868 6 6 0 -1.842532 1.412139 -0.081958 7 6 0 0.466983 1.395720 -0.986179 8 6 0 0.467020 -1.395702 -0.986142 9 1 0 -1.825519 -2.501608 -0.081197 10 1 0 -3.762016 -1.232703 0.847431 11 1 0 -3.762035 1.232657 0.847426 12 1 0 -1.825564 2.501589 -0.081220 13 1 0 1.114971 1.100647 -1.807444 14 1 0 1.114982 -1.100637 -1.807434 15 16 0 1.751073 -0.000010 0.332951 16 8 0 1.380399 0.000072 1.712330 17 8 0 3.078187 -0.000022 -0.197321 18 1 0 0.584051 2.445709 -0.741970 19 1 0 0.584107 -2.445686 -0.741919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447640 0.000000 3 C 2.488492 1.450525 0.000000 4 C 2.842150 2.447394 1.359430 0.000000 5 C 2.447396 2.842147 2.433473 1.442392 0.000000 6 C 1.450527 2.488490 2.824297 2.433474 1.359430 7 C 1.389195 2.443531 3.746406 4.218324 3.710515 8 C 2.443530 1.389199 2.480273 3.710516 4.218322 9 H 3.463534 2.180192 1.089582 2.139117 3.434005 10 H 3.930811 3.447072 2.140201 1.089460 2.177829 11 H 3.447074 3.930809 3.397553 2.177829 1.089460 12 H 2.180193 3.463533 3.913784 3.434005 2.139117 13 H 2.183338 2.820218 4.247141 4.940229 4.607685 14 H 2.820217 2.183336 3.438182 4.607678 4.940225 15 S 2.746475 2.746454 3.883311 4.704988 4.704997 16 O 3.241180 3.241195 3.949800 4.524892 4.524876 17 O 3.879349 3.879327 5.120610 6.051109 6.051121 18 H 2.152275 3.422466 4.605101 4.849086 4.056885 19 H 3.422466 2.152278 2.718859 4.056886 4.849084 6 7 8 9 10 6 C 0.000000 7 C 2.480270 0.000000 8 C 3.746405 2.791422 0.000000 9 H 3.913784 4.611260 2.701423 0.000000 10 H 3.397554 5.306144 4.612299 2.494492 0.000000 11 H 2.140201 4.612297 5.306142 4.307803 2.465360 12 H 1.089582 2.701419 4.611258 5.003197 4.307804 13 H 3.438190 1.086938 2.706684 4.960106 6.023112 14 H 4.247140 2.706689 1.086940 3.686347 5.554355 15 S 3.883337 2.310206 2.310141 4.384235 5.672598 16 O 3.949770 3.172398 3.172411 4.444440 5.358378 17 O 5.120642 3.064111 3.064042 5.506155 7.028469 18 H 2.718858 1.084352 3.850942 5.542436 5.911447 19 H 4.605099 3.850946 1.084353 2.499195 4.783947 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554363 3.686358 0.000000 14 H 6.023109 4.960107 2.201284 0.000000 15 S 5.672610 4.384275 2.489450 2.489425 0.000000 16 O 5.358354 4.444391 3.697368 3.697397 1.428315 17 O 7.028486 5.506206 2.767343 2.767308 1.429132 18 H 4.783946 2.499192 1.796191 3.740812 2.915294 19 H 5.911445 5.542434 3.740808 1.796192 2.915216 16 17 18 19 16 O 0.000000 17 O 2.555239 0.000000 18 H 3.555123 3.535386 0.000000 19 H 3.555158 3.535293 4.891396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359526 0.7046748 0.6574966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2760644573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000058 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000018 0.000000 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) = 0.264124644576E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002103472 -0.001972076 0.001443836 2 6 -0.002103339 0.001971718 0.001443588 3 6 0.001054467 0.000384357 -0.001116814 4 6 -0.000483202 0.001126682 -0.000036197 5 6 -0.000483122 -0.001126656 -0.000036299 6 6 0.001054523 -0.000384407 -0.001116994 7 6 0.007980445 -0.004951844 0.006687724 8 6 0.007978883 0.004950764 0.006687643 9 1 0.000045823 0.000042569 -0.000039083 10 1 0.000035887 -0.000017525 -0.000004046 11 1 0.000035881 0.000017528 -0.000004067 12 1 0.000045828 -0.000042573 -0.000039112 13 1 -0.000711880 0.000391609 -0.000446637 14 1 -0.000711517 -0.000391672 -0.000446786 15 16 -0.011888209 0.000003796 -0.012739018 16 8 0.000747236 -0.000001728 -0.002862219 17 8 -0.001565313 -0.000000498 0.001175133 18 1 0.000535635 -0.000452734 0.000724680 19 1 0.000535445 0.000452691 0.000724669 ------------------------------------------------------------------- Cartesian Forces: Max 0.012739018 RMS 0.003283688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005548 at pt 69 Maximum DWI gradient std dev = 0.025611148 at pt 21 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48845 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708096 0.720458 -0.658747 2 6 0 -0.708082 -0.720462 -0.658735 3 6 0 -1.840861 -1.411426 -0.083845 4 6 0 -2.898143 -0.719336 0.425767 5 6 0 -2.898155 0.719302 0.425762 6 6 0 -1.840887 1.411407 -0.083860 7 6 0 0.480522 1.386956 -0.974212 8 6 0 0.480558 -1.386939 -0.974176 9 1 0 -1.824572 -2.500698 -0.081979 10 1 0 -3.761260 -1.233168 0.847437 11 1 0 -3.761279 1.233122 0.847432 12 1 0 -1.824618 2.500679 -0.082002 13 1 0 1.102894 1.107422 -1.820716 14 1 0 1.102907 -1.107416 -1.820703 15 16 0 1.743308 -0.000008 0.324626 16 8 0 1.381357 0.000070 1.708648 17 8 0 3.076147 -0.000022 -0.195811 18 1 0 0.594949 2.436674 -0.726871 19 1 0 0.595002 -2.436653 -0.726821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440919 0.000000 3 C 2.481652 1.446070 0.000000 4 C 2.836456 2.443872 1.362549 0.000000 5 C 2.443874 2.836453 2.432606 1.438637 0.000000 6 C 1.446071 2.481651 2.822833 2.432606 1.362548 7 C 1.398768 2.439983 3.743330 4.220401 3.717681 8 C 2.439982 1.398772 2.486418 3.717681 4.220400 9 H 3.457605 2.179092 1.089396 2.140937 3.432023 10 H 3.925183 3.442865 2.141728 1.089404 2.175982 11 H 3.442867 3.925180 3.398370 2.175982 1.089404 12 H 2.179093 3.457603 3.912140 3.432023 2.140937 13 H 2.186229 2.823295 4.245823 4.938828 4.604964 14 H 2.823295 2.186227 3.431453 4.604958 4.938825 15 S 2.737786 2.737766 3.873657 4.697949 4.697958 16 O 3.238723 3.238738 3.948169 4.525201 4.525186 17 O 3.879935 3.879913 5.116792 6.049455 6.049467 18 H 2.155914 3.416144 4.599406 4.846717 4.059520 19 H 3.416145 2.155917 2.719915 4.059519 4.846714 6 7 8 9 10 6 C 0.000000 7 C 2.486417 0.000000 8 C 3.743329 2.773895 0.000000 9 H 3.912140 4.606886 2.711108 0.000000 10 H 3.398371 5.308124 4.618977 2.494235 0.000000 11 H 2.141727 4.618976 5.308122 4.307674 2.466290 12 H 1.089396 2.711105 4.606885 5.001378 4.307674 13 H 3.431461 1.087223 2.706616 4.961029 6.021412 14 H 4.245824 2.706622 1.087226 3.678932 5.549317 15 S 3.873681 2.281508 2.281447 4.375905 5.665182 16 O 3.948141 3.151618 3.151631 4.442766 5.358085 17 O 5.116824 3.044156 3.044088 5.503035 7.025607 18 H 2.719915 1.084518 3.833310 5.536030 5.909547 19 H 4.599404 3.833314 1.084519 2.504848 4.785780 11 12 13 14 15 11 H 0.000000 12 H 2.494235 0.000000 13 H 5.549324 3.678942 0.000000 14 H 6.021410 4.961032 2.214838 0.000000 15 S 5.665193 4.375943 2.497803 2.497779 0.000000 16 O 5.358061 4.442719 3.709472 3.709498 1.430568 17 O 7.025624 5.503086 2.785763 2.785726 1.430844 18 H 4.785781 2.504847 1.794830 3.743670 2.891677 19 H 5.909544 5.536028 3.743666 1.794831 2.891606 16 17 18 19 16 O 0.000000 17 O 2.549368 0.000000 18 H 3.533728 3.517934 0.000000 19 H 3.533763 3.517843 4.873328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510735 0.7063085 0.6588616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5404347344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000011 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 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) = 0.618701294968E-03 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 -0.003429661 -0.003025570 0.002534090 2 6 -0.003429783 0.003025274 0.002533952 3 6 0.001725848 0.000670249 -0.001960904 4 6 -0.000841495 0.001951786 -0.000063297 5 6 -0.000841432 -0.001951770 -0.000063395 6 6 0.001725999 -0.000670324 -0.001961052 7 6 0.013375181 -0.008514788 0.011327387 8 6 0.013374191 0.008513906 0.011327303 9 1 0.000077601 0.000073077 -0.000057393 10 1 0.000066409 -0.000036027 0.000006908 11 1 0.000066407 0.000036037 0.000006879 12 1 0.000077614 -0.000073084 -0.000057430 13 1 -0.001152139 0.000663428 -0.000857163 14 1 -0.001152029 -0.000663593 -0.000856998 15 16 -0.019822629 0.000003926 -0.021265321 16 8 0.001177503 -0.000001944 -0.004797930 17 8 -0.002714456 -0.000000464 0.001876283 18 1 0.000858553 -0.000734656 0.001164090 19 1 0.000858317 0.000734536 0.001163991 ------------------------------------------------------------------- Cartesian Forces: Max 0.021265321 RMS 0.005506598 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 = 0.000003331 at pt 70 Maximum DWI gradient std dev = 0.011010803 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73270 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711631 0.717350 -0.656055 2 6 0 -0.711618 -0.717354 -0.656042 3 6 0 -1.839116 -1.410729 -0.085899 4 6 0 -2.899009 -0.717296 0.425688 5 6 0 -2.899021 0.717262 0.425682 6 6 0 -1.839142 1.410710 -0.085914 7 6 0 0.494281 1.378154 -0.962351 8 6 0 0.494316 -1.378137 -0.962315 9 1 0 -1.823669 -2.499824 -0.082626 10 1 0 -3.760422 -1.233664 0.847592 11 1 0 -3.760441 1.233619 0.847586 12 1 0 -1.823714 2.499805 -0.082650 13 1 0 1.090087 1.115143 -1.833442 14 1 0 1.090101 -1.115138 -1.833427 15 16 0 1.735653 -0.000007 0.316405 16 8 0 1.382229 0.000069 1.704923 17 8 0 3.074011 -0.000022 -0.194401 18 1 0 0.605283 2.427928 -0.712760 19 1 0 0.605333 -2.427908 -0.712711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434704 0.000000 3 C 2.474878 1.441209 0.000000 4 C 2.830724 2.440250 1.365996 0.000000 5 C 2.440252 2.830721 2.431761 1.434557 0.000000 6 C 1.441211 2.474876 2.821439 2.431761 1.365996 7 C 1.408795 2.437041 3.740424 4.222793 3.725307 8 C 2.437041 1.408798 2.492803 3.725308 4.222791 9 H 3.451906 2.177766 1.089209 2.142929 3.429927 10 H 3.919507 3.438415 2.143403 1.089345 2.173967 11 H 3.438417 3.919505 3.399333 2.173967 1.089345 12 H 2.177767 3.451905 3.910566 3.429927 2.142929 13 H 2.188759 2.826739 4.244309 4.937042 4.601623 14 H 2.826739 2.188757 3.423673 4.601617 4.937039 15 S 2.729372 2.729354 3.864060 4.691113 4.691121 16 O 3.236195 3.236208 3.946448 4.525489 4.525475 17 O 3.880571 3.880549 5.112796 6.047806 6.047818 18 H 2.159527 3.410314 4.593836 4.844436 4.062337 19 H 3.410315 2.159529 2.720823 4.062335 4.844433 6 7 8 9 10 6 C 0.000000 7 C 2.492802 0.000000 8 C 3.740424 2.756291 0.000000 9 H 3.910566 4.602773 2.721229 0.000000 10 H 3.399333 5.310366 4.625952 2.493888 0.000000 11 H 2.143403 4.625951 5.310364 4.307549 2.467284 12 H 1.089209 2.721227 4.602771 4.999628 4.307549 13 H 3.423681 1.087639 2.707444 4.962188 6.019325 14 H 4.244311 2.707449 1.087642 3.670520 5.543418 15 S 3.864083 2.252897 2.252839 4.367732 5.657819 16 O 3.946420 3.130802 3.130814 4.441010 5.357609 17 O 5.112827 3.023925 3.023858 5.499888 7.022613 18 H 2.720824 1.084732 3.815851 5.529884 5.907736 19 H 4.593835 3.815856 1.084733 2.510425 4.787545 11 12 13 14 15 11 H 0.000000 12 H 2.493888 0.000000 13 H 5.543426 3.670531 0.000000 14 H 6.019323 4.962192 2.230281 0.000000 15 S 5.657830 4.367768 2.506422 2.506398 0.000000 16 O 5.357586 4.440965 3.721393 3.721417 1.432792 17 O 7.022631 5.499939 2.804640 2.804601 1.432524 18 H 4.787547 2.510425 1.792865 3.747567 2.869108 19 H 5.907732 5.529882 3.747563 1.792866 2.869042 16 17 18 19 16 O 0.000000 17 O 2.543533 0.000000 18 H 3.513309 3.501179 0.000000 19 H 3.513344 3.501091 4.855835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0661933 0.7079131 0.6601972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8021706653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 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) = -0.245209399492E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.57D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004651503 -0.003722228 0.003767927 2 6 -0.004651610 0.003721907 0.003767834 3 6 0.002406378 0.000907631 -0.002882971 4 6 -0.001248630 0.002828290 -0.000104545 5 6 -0.001248542 -0.002828277 -0.000104635 6 6 0.002406568 -0.000907733 -0.002883112 7 6 0.018837871 -0.012182247 0.016039381 8 6 0.018836838 0.012181417 0.016039415 9 1 0.000104355 0.000098814 -0.000068537 10 1 0.000100896 -0.000058226 0.000024699 11 1 0.000100896 0.000058238 0.000024665 12 1 0.000104372 -0.000098820 -0.000068576 13 1 -0.001599770 0.000975656 -0.001202503 14 1 -0.001599642 -0.000975832 -0.001202265 15 16 -0.027711410 0.000004169 -0.029853208 16 8 0.001500482 -0.000002181 -0.006929832 17 8 -0.004036149 -0.000000440 0.002481342 18 1 0.001174436 -0.001011185 0.001577532 19 1 0.001174164 0.001011048 0.001577388 ------------------------------------------------------------------- Cartesian Forces: Max 0.029853208 RMS 0.007747108 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 = 0.000002971 at pt 13 Maximum DWI gradient std dev = 0.007495495 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97696 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715011 0.714713 -0.653200 2 6 0 -0.714998 -0.714718 -0.653188 3 6 0 -1.837358 -1.410086 -0.088049 4 6 0 -2.899939 -0.715198 0.425596 5 6 0 -2.899951 0.715164 0.425591 6 6 0 -1.837385 1.410066 -0.088064 7 6 0 0.508075 1.369212 -0.950454 8 6 0 0.508110 -1.369196 -0.950417 9 1 0 -1.822826 -2.499011 -0.083174 10 1 0 -3.759523 -1.234205 0.847852 11 1 0 -3.759542 1.234160 0.847846 12 1 0 -1.822871 2.498991 -0.083199 13 1 0 1.077048 1.123453 -1.844991 14 1 0 1.077064 -1.123449 -1.844974 15 16 0 1.728039 -0.000006 0.308181 16 8 0 1.383005 0.000068 1.701038 17 8 0 3.071726 -0.000023 -0.193082 18 1 0 0.615471 2.419247 -0.699081 19 1 0 0.615519 -2.419228 -0.699033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429431 0.000000 3 C 2.468568 1.436179 0.000000 4 C 2.825307 2.436748 1.369590 0.000000 5 C 2.436750 2.825304 2.430970 1.430363 0.000000 6 C 1.436181 2.468567 2.820152 2.430971 1.369590 7 C 1.418686 2.434551 3.737553 4.225263 3.733084 8 C 2.434552 1.418690 2.499314 3.733085 4.225261 9 H 3.446767 2.176212 1.089033 2.144995 3.427821 10 H 3.914140 3.433965 2.145125 1.089290 2.171914 11 H 3.433967 3.914138 3.400401 2.171914 1.089290 12 H 2.176213 3.446766 3.909107 3.427822 2.144995 13 H 2.190642 2.830317 4.242573 4.934839 4.597691 14 H 2.830318 2.190640 3.415085 4.597685 4.934836 15 S 2.720951 2.720933 3.854528 4.684385 4.684393 16 O 3.233393 3.233407 3.944630 4.525701 4.525687 17 O 3.880971 3.880949 5.108661 6.046075 6.046087 18 H 2.162805 3.404995 4.588412 4.842289 4.065338 19 H 3.404997 2.162807 2.721815 4.065336 4.842285 6 7 8 9 10 6 C 0.000000 7 C 2.499313 0.000000 8 C 3.737552 2.738409 0.000000 9 H 3.909107 4.598742 2.731639 0.000000 10 H 3.400401 5.312634 4.632999 2.493459 0.000000 11 H 2.145125 4.632999 5.312633 4.307462 2.468365 12 H 1.089033 2.731638 4.598741 4.998002 4.307463 13 H 3.415093 1.088267 2.708736 4.963417 6.016841 14 H 4.242575 2.708741 1.088270 3.661348 5.536800 15 S 3.854550 2.224237 2.224181 4.359682 5.650472 16 O 3.944603 3.109738 3.109750 4.439162 5.356954 17 O 5.108693 3.003451 3.003385 5.496695 7.019452 18 H 2.721817 1.085033 3.798289 5.523939 5.906039 19 H 4.588411 3.798294 1.085034 2.516183 4.789376 11 12 13 14 15 11 H 0.000000 12 H 2.493459 0.000000 13 H 5.536807 3.661360 0.000000 14 H 6.016839 4.963421 2.246902 0.000000 15 S 5.650482 4.359716 2.514378 2.514353 0.000000 16 O 5.356931 4.439118 3.732282 3.732304 1.434956 17 O 7.019470 5.496747 2.823073 2.823033 1.434141 18 H 4.789380 2.516185 1.790321 3.751911 2.846958 19 H 5.906034 5.523938 3.751909 1.790321 2.846897 16 17 18 19 16 O 0.000000 17 O 2.537611 0.000000 18 H 3.493153 3.484550 0.000000 19 H 3.493189 3.484465 4.838476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814685 0.7095314 0.6615198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0680866166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 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) = -0.649797332517E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.77D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.82D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005337181 -0.003811083 0.004949834 2 6 -0.005337237 0.003810751 0.004949795 3 6 0.002922781 0.001033732 -0.003700472 4 6 -0.001612596 0.003528016 -0.000190559 5 6 -0.001612491 -0.003528010 -0.000190638 6 6 0.002923003 -0.001033857 -0.003700623 7 6 0.023416166 -0.015497242 0.020242276 8 6 0.023414951 0.015496360 0.020242320 9 1 0.000119144 0.000112714 -0.000074173 10 1 0.000132524 -0.000081041 0.000043199 11 1 0.000132524 0.000081056 0.000043164 12 1 0.000119163 -0.000112723 -0.000074215 13 1 -0.001950329 0.001254634 -0.001364872 14 1 -0.001950160 -0.001254803 -0.001364579 15 16 -0.034556684 0.000004427 -0.037501649 16 8 0.001650103 -0.000002380 -0.009106409 17 8 -0.005412999 -0.000000397 0.002905640 18 1 0.001469810 -0.001258957 0.001946067 19 1 0.001469506 0.001258804 0.001945894 ------------------------------------------------------------------- Cartesian Forces: Max 0.037501649 RMS 0.009698769 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 = 0.000005109 at pt 27 Maximum DWI gradient std dev = 0.005923496 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22123 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718031 0.712636 -0.650209 2 6 0 -0.718018 -0.712640 -0.650196 3 6 0 -1.835662 -1.409515 -0.090244 4 6 0 -2.900895 -0.713135 0.425459 5 6 0 -2.900906 0.713101 0.425453 6 6 0 -1.835688 1.409495 -0.090259 7 6 0 0.521766 1.360082 -0.938428 8 6 0 0.521800 -1.360067 -0.938391 9 1 0 -1.822067 -2.498284 -0.083661 10 1 0 -3.758586 -1.234795 0.848177 11 1 0 -3.758605 1.234750 0.848171 12 1 0 -1.822112 2.498265 -0.083686 13 1 0 1.064232 1.132047 -1.854898 14 1 0 1.064248 -1.132045 -1.854879 15 16 0 1.720421 -0.000005 0.299881 16 8 0 1.383678 0.000067 1.696908 17 8 0 3.069256 -0.000023 -0.191847 18 1 0 0.625813 2.410485 -0.685424 19 1 0 0.625859 -2.410468 -0.685377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425276 0.000000 3 C 2.462962 1.431191 0.000000 4 C 2.820421 2.433513 1.373177 0.000000 5 C 2.433515 2.820418 2.430265 1.426235 0.000000 6 C 1.431193 2.462960 2.819010 2.430265 1.373177 7 C 1.428060 2.432349 3.734642 4.227650 3.740781 8 C 2.432350 1.428064 2.505878 3.740782 4.227648 9 H 3.442365 2.174491 1.088874 2.147052 3.425797 10 H 3.909299 3.429697 2.146811 1.089245 2.169932 11 H 3.429699 3.909297 3.401539 2.169932 1.089245 12 H 2.174492 3.442364 3.907809 3.425797 2.147052 13 H 2.191722 2.833830 4.240628 4.932236 4.593239 14 H 2.833831 2.191719 3.405937 4.593233 4.932234 15 S 2.712301 2.712283 3.845080 4.677700 4.677708 16 O 3.230153 3.230166 3.942712 4.525793 4.525779 17 O 3.880918 3.880896 5.104430 6.044195 6.044207 18 H 2.165606 3.400152 4.583176 4.840323 4.068527 19 H 3.400154 2.165609 2.723082 4.068524 4.840320 6 7 8 9 10 6 C 0.000000 7 C 2.505877 0.000000 8 C 3.734642 2.720149 0.000000 9 H 3.907809 4.594689 2.742228 0.000000 10 H 3.401539 5.314768 4.639959 2.492957 0.000000 11 H 2.146811 4.639959 5.314766 4.307439 2.469544 12 H 1.088874 2.742227 4.594689 4.996549 4.307439 13 H 3.405945 1.089122 2.710138 4.964606 6.013994 14 H 4.240630 2.710141 1.089125 3.651663 5.529629 15 S 3.845102 2.195454 2.195400 4.351750 5.643124 16 O 3.942685 3.088289 3.088300 4.437227 5.356128 17 O 5.104462 2.982779 2.982714 5.493456 7.016105 18 H 2.723084 1.085442 3.780460 5.518175 5.904486 19 H 4.583175 3.780465 1.085443 2.522324 4.791383 11 12 13 14 15 11 H 0.000000 12 H 2.492957 0.000000 13 H 5.529637 3.651674 0.000000 14 H 6.013993 4.964610 2.264092 0.000000 15 S 5.643134 4.351783 2.520952 2.520926 0.000000 16 O 5.356106 4.437184 3.741490 3.741510 1.437038 17 O 7.016123 5.493507 2.840324 2.840283 1.435672 18 H 4.791387 2.522327 1.787257 3.756244 2.824793 19 H 5.904481 5.518174 3.756243 1.787257 2.824735 16 17 18 19 16 O 0.000000 17 O 2.531515 0.000000 18 H 3.472748 3.467648 0.000000 19 H 3.472786 3.467565 4.820953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970185 0.7111937 0.6628410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3431025091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 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) = -0.113332469178E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.92D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005338607 -0.003366580 0.005963629 2 6 -0.005338626 0.003366263 0.005963639 3 6 0.003192975 0.001030198 -0.004304433 4 6 -0.001874771 0.003931580 -0.000336161 5 6 -0.001874634 -0.003931592 -0.000336238 6 6 0.003193217 -0.001030328 -0.004304609 7 6 0.026652444 -0.018187348 0.023637845 8 6 0.026650983 0.018186333 0.023637800 9 1 0.000120064 0.000113042 -0.000077562 10 1 0.000156539 -0.000101621 0.000057232 11 1 0.000156529 0.000101643 0.000057202 12 1 0.000120086 -0.000113064 -0.000077607 13 1 -0.002146746 0.001456428 -0.001320193 14 1 -0.002146534 -0.001456570 -0.001319877 15 16 -0.039865619 0.000004626 -0.043692816 16 8 0.001613774 -0.000002517 -0.011196079 17 8 -0.006735772 -0.000000323 0.003124777 18 1 0.001732510 -0.001464874 0.002261814 19 1 0.001732184 0.001464703 0.002261637 ------------------------------------------------------------------- Cartesian Forces: Max 0.043692816 RMS 0.011213412 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004702765 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46549 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720574 0.711101 -0.647088 2 6 0 -0.720561 -0.711106 -0.647075 3 6 0 -1.834070 -1.409035 -0.092444 4 6 0 -2.901850 -0.711167 0.425252 5 6 0 -2.901862 0.711133 0.425246 6 6 0 -1.834096 1.409015 -0.092460 7 6 0 0.535257 1.350768 -0.926229 8 6 0 0.535290 -1.350753 -0.926192 9 1 0 -1.821413 -2.497664 -0.084119 10 1 0 -3.757634 -1.235428 0.848529 11 1 0 -3.757653 1.235383 0.848522 12 1 0 -1.821458 2.497645 -0.084144 13 1 0 1.052010 1.140701 -1.862884 14 1 0 1.052028 -1.140700 -1.862863 15 16 0 1.712781 -0.000004 0.291466 16 8 0 1.384235 0.000066 1.692475 17 8 0 3.066583 -0.000023 -0.190698 18 1 0 0.636473 2.401574 -0.671532 19 1 0 0.636517 -2.401557 -0.671486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422207 0.000000 3 C 2.458145 1.426402 0.000000 4 C 2.816154 2.430619 1.376657 0.000000 5 C 2.430620 2.816151 2.429669 1.422299 0.000000 6 C 1.426403 2.458144 2.818050 2.429670 1.376657 7 C 1.436734 2.430294 3.731677 4.229867 3.748253 8 C 2.430295 1.436738 2.512448 3.748253 4.229866 9 H 3.438743 2.172691 1.088735 2.149041 3.423916 10 H 3.905071 3.425720 2.148411 1.089210 2.168090 11 H 3.425722 3.905068 3.402725 2.168089 1.089211 12 H 2.172692 3.438742 3.906709 3.423916 2.149041 13 H 2.191979 2.837144 4.238522 4.929299 4.588374 14 H 2.837145 2.191977 3.396461 4.588368 4.929297 15 S 2.703288 2.703272 3.835740 4.671025 4.671032 16 O 3.226352 3.226365 3.940684 4.525731 4.525717 17 O 3.880276 3.880255 5.100134 6.042128 6.042140 18 H 2.167919 3.395720 4.578172 4.838576 4.071895 19 H 3.395722 2.167921 2.724737 4.071891 4.838572 6 7 8 9 10 6 C 0.000000 7 C 2.512448 0.000000 8 C 3.731677 2.701521 0.000000 9 H 3.906709 4.590585 2.752915 0.000000 10 H 3.402725 5.316680 4.646733 2.492393 0.000000 11 H 2.148411 4.646733 5.316678 4.307492 2.470811 12 H 1.088735 2.752915 4.590585 4.995309 4.307492 13 H 3.396469 1.090177 2.711408 4.965709 6.010859 14 H 4.238524 2.711410 1.090180 3.641696 5.522089 15 S 3.835761 2.166547 2.166495 4.343950 5.635781 16 O 3.940658 3.066394 3.066405 4.435214 5.355139 17 O 5.100165 2.961967 2.961903 5.490180 7.012571 18 H 2.724740 1.085959 3.762319 5.512603 5.903096 19 H 4.578172 3.762325 1.085961 2.528964 4.793628 11 12 13 14 15 11 H 0.000000 12 H 2.492393 0.000000 13 H 5.522097 3.641707 0.000000 14 H 6.010858 4.965714 2.281401 0.000000 15 S 5.635791 4.343982 2.525678 2.525651 0.000000 16 O 5.355117 4.435172 3.748601 3.748618 1.439017 17 O 7.012589 5.490231 2.855864 2.855821 1.437102 18 H 4.793632 2.528968 1.783757 3.760273 2.802388 19 H 5.903091 5.512603 3.760273 1.783757 2.802334 16 17 18 19 16 O 0.000000 17 O 2.525200 0.000000 18 H 3.451799 3.450261 0.000000 19 H 3.451838 3.450180 4.803130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129118 0.7129178 0.6641667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6300308371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 -0.000021 0.000000 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) = -0.167393672619E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004763359 -0.002628817 0.006787452 2 6 -0.004763351 0.002628492 0.006787502 3 6 0.003234440 0.000913733 -0.004674611 4 6 -0.002022136 0.004040632 -0.000538530 5 6 -0.002022015 -0.004040633 -0.000538598 6 6 0.003234698 -0.000913902 -0.004674806 7 6 0.028548674 -0.020148874 0.026171010 8 6 0.028546924 0.020147684 0.026170827 9 1 0.000109181 0.000101996 -0.000081676 10 1 0.000171399 -0.000117948 0.000063831 11 1 0.000171402 0.000117965 0.000063795 12 1 0.000109203 -0.000102005 -0.000081722 13 1 -0.002184473 0.001573050 -0.001111063 14 1 -0.002184246 -0.001573191 -0.001110732 15 16 -0.043573568 0.000004862 -0.048319237 16 8 0.001409417 -0.000002618 -0.013107933 17 8 -0.007927183 -0.000000248 0.003147705 18 1 0.001952671 -0.001622083 0.002523495 19 1 0.001952323 0.001621907 0.002523291 ------------------------------------------------------------------- Cartesian Forces: Max 0.048319237 RMS 0.012278519 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 = 0.000004988 at pt 29 Maximum DWI gradient std dev = 0.003794174 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70975 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722588 0.710042 -0.643831 2 6 0 -0.722574 -0.710047 -0.643819 3 6 0 -1.832603 -1.408658 -0.094625 4 6 0 -2.902788 -0.709333 0.424954 5 6 0 -2.902799 0.709299 0.424948 6 6 0 -1.832629 1.408638 -0.094640 7 6 0 0.548483 1.341311 -0.913840 8 6 0 0.548515 -1.341297 -0.913804 9 1 0 -1.820879 -2.497164 -0.084578 10 1 0 -3.756687 -1.236095 0.848871 11 1 0 -3.756706 1.236050 0.848865 12 1 0 -1.820924 2.497144 -0.084603 13 1 0 1.040673 1.149266 -1.868827 14 1 0 1.040692 -1.149265 -1.868804 15 16 0 1.705120 -0.000003 0.282921 16 8 0 1.384663 0.000065 1.687708 17 8 0 3.063700 -0.000023 -0.189645 18 1 0 0.647520 2.392501 -0.657249 19 1 0 0.647562 -2.392485 -0.657204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420089 0.000000 3 C 2.454109 1.421913 0.000000 4 C 2.812508 2.428087 1.379968 0.000000 5 C 2.428088 2.812505 2.429200 1.418632 0.000000 6 C 1.421914 2.454107 2.817296 2.429201 1.379968 7 C 1.444655 2.428285 3.728675 4.231877 3.755415 8 C 2.428287 1.444658 2.518991 3.755415 4.231876 9 H 3.435866 2.170901 1.088615 2.150927 3.422217 10 H 3.901457 3.422088 2.149897 1.089187 2.166424 11 H 3.422090 3.901455 3.403942 2.166424 1.089187 12 H 2.170902 3.435865 3.905832 3.422218 2.150927 13 H 2.191488 2.840199 4.236329 4.926124 4.583225 14 H 2.840200 2.191486 3.386860 4.583219 4.926122 15 S 2.693844 2.693828 3.826530 4.664347 4.664354 16 O 3.221902 3.221914 3.938529 4.525486 4.525473 17 O 3.878976 3.878954 5.095789 6.039853 6.039865 18 H 2.169803 3.391628 4.573441 4.837068 4.075425 19 H 3.391631 2.169805 2.726836 4.075420 4.837063 6 7 8 9 10 6 C 0.000000 7 C 2.518991 0.000000 8 C 3.728675 2.682608 0.000000 9 H 3.905832 4.586441 2.763634 0.000000 10 H 3.403943 5.318333 4.653263 2.491780 0.000000 11 H 2.149897 4.653263 5.318331 4.307624 2.472146 12 H 1.088615 2.763635 4.586442 4.994308 4.307625 13 H 3.386869 1.091390 2.712414 4.966737 6.007536 14 H 4.236331 2.712415 1.091394 3.631651 5.514358 15 S 3.826551 2.137562 2.137512 4.336305 5.628459 16 O 3.938504 3.044042 3.044053 4.433131 5.353990 17 O 5.095821 2.941080 2.941016 5.486882 7.008856 18 H 2.726840 1.086576 3.743911 5.507247 5.901877 19 H 4.573441 3.743917 1.086578 2.536151 4.796135 11 12 13 14 15 11 H 0.000000 12 H 2.491780 0.000000 13 H 5.514365 3.631662 0.000000 14 H 6.007535 4.966741 2.298530 0.000000 15 S 5.628468 4.336335 2.528306 2.528278 0.000000 16 O 5.353969 4.433090 3.753390 3.753406 1.440875 17 O 7.008874 5.486933 2.869348 2.869303 1.438422 18 H 4.796140 2.536157 1.779923 3.763848 2.779660 19 H 5.901872 5.507247 3.763850 1.779922 2.779611 16 17 18 19 16 O 0.000000 17 O 2.518655 0.000000 18 H 3.430154 3.432310 0.000000 19 H 3.430193 3.432231 4.784986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1291802 0.7147131 0.6654987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9302126548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 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) = -0.225136101944E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.14D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003811689 -0.001823510 0.007446532 2 6 -0.003811691 0.001823188 0.007446611 3 6 0.003109839 0.000716793 -0.004838922 4 6 -0.002066245 0.003916008 -0.000786692 5 6 -0.002066127 -0.003916005 -0.000786764 6 6 0.003110114 -0.000716982 -0.004839137 7 6 0.029308229 -0.021370073 0.027898826 8 6 0.029306183 0.021368667 0.027898450 9 1 0.000090238 0.000083117 -0.000088549 10 1 0.000177259 -0.000129007 0.000061881 11 1 0.000177263 0.000129025 0.000061845 12 1 0.000090262 -0.000083129 -0.000088597 13 1 -0.002088490 0.001617087 -0.000800143 14 1 -0.002088254 -0.001617215 -0.000799830 15 16 -0.045807573 0.000005049 -0.051459495 16 8 0.001063376 -0.000002667 -0.014782789 17 8 -0.008938448 -0.000000157 0.002991989 18 1 0.002123057 -0.001728256 0.002732496 19 1 0.002122698 0.001728069 0.002732289 ------------------------------------------------------------------- Cartesian Forces: Max 0.051459495 RMS 0.012938638 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 = 0.000004356 at pt 67 Maximum DWI gradient std dev = 0.003172696 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95401 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724059 0.709372 -0.640423 2 6 0 -0.724046 -0.709377 -0.640411 3 6 0 -1.831267 -1.408391 -0.096767 4 6 0 -2.903694 -0.707655 0.424549 5 6 0 -2.903705 0.707621 0.424543 6 6 0 -1.831292 1.408371 -0.096783 7 6 0 0.561404 1.331775 -0.901259 8 6 0 0.561435 -1.331761 -0.901223 9 1 0 -1.820472 -2.496789 -0.085069 10 1 0 -3.755760 -1.236785 0.849169 11 1 0 -3.755779 1.236740 0.849163 12 1 0 -1.820517 2.496770 -0.085094 13 1 0 1.030432 1.157659 -1.872721 14 1 0 1.030452 -1.157659 -1.872696 15 16 0 1.697449 -0.000002 0.274249 16 8 0 1.384942 0.000064 1.682587 17 8 0 3.060610 -0.000023 -0.188704 18 1 0 0.658962 2.383292 -0.642470 19 1 0 0.659002 -2.383277 -0.642426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418750 0.000000 3 C 2.450794 1.417782 0.000000 4 C 2.809438 2.425903 1.383077 0.000000 5 C 2.425905 2.809435 2.428867 1.415275 0.000000 6 C 1.417784 2.450793 2.816763 2.428868 1.383077 7 C 1.451839 2.426258 3.725667 4.233668 3.762221 8 C 2.426260 1.451842 2.525479 3.762220 4.233667 9 H 3.433659 2.169193 1.088514 2.152692 3.420722 10 H 3.898413 3.418816 2.151260 1.089173 2.164952 11 H 3.418817 3.898411 3.405180 2.164952 1.089174 12 H 2.169193 3.433658 3.905193 3.420723 2.152692 13 H 2.190378 2.842992 4.234140 4.922823 4.577924 14 H 2.842993 2.190376 3.377310 4.577919 4.922821 15 S 2.683940 2.683925 3.817466 4.657669 4.657675 16 O 3.216734 3.216746 3.936222 4.525033 4.525020 17 O 3.876985 3.876963 5.091406 6.037363 6.037375 18 H 2.171349 3.387819 4.569014 4.835803 4.079091 19 H 3.387823 2.171351 2.729392 4.079086 4.835799 6 7 8 9 10 6 C 0.000000 7 C 2.525479 0.000000 8 C 3.725667 2.663537 0.000000 9 H 3.905193 4.582293 2.774325 0.000000 10 H 3.405180 5.319719 4.659514 2.491135 0.000000 11 H 2.151260 4.659515 5.319717 4.307835 2.473524 12 H 1.088515 2.774326 4.582293 4.993559 4.307835 13 H 3.377318 1.092722 2.713113 4.967730 6.004139 14 H 4.234142 2.713112 1.092725 3.621691 5.506600 15 S 3.817485 2.108565 2.108517 4.328836 5.621179 16 O 3.936197 3.021246 3.021257 4.430977 5.352681 17 O 5.091437 2.920180 2.920118 5.483571 7.004975 18 H 2.729397 1.087280 3.725330 5.502134 5.900823 19 H 4.569014 3.725337 1.087281 2.543880 4.798899 11 12 13 14 15 11 H 0.000000 12 H 2.491135 0.000000 13 H 5.506607 3.621703 0.000000 14 H 6.004138 4.967735 2.315318 0.000000 15 S 5.621188 4.328866 2.528749 2.528721 0.000000 16 O 5.352661 4.430937 3.755784 3.755798 1.442593 17 O 7.004992 5.483622 2.880584 2.880537 1.439630 18 H 4.798905 2.543886 1.775861 3.766934 2.756614 19 H 5.900818 5.502135 3.766937 1.775860 2.756568 16 17 18 19 16 O 0.000000 17 O 2.511890 0.000000 18 H 3.407743 3.413797 0.000000 19 H 3.407784 3.413721 4.766569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458312 0.7165843 0.6668367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2440623226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 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) = -0.284830418880E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.54D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-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 -0.002670659 -0.001093662 0.007975381 2 6 -0.002670700 0.001093339 0.007975467 3 6 0.002885289 0.000473822 -0.004838932 4 6 -0.002026052 0.003629971 -0.001068266 5 6 -0.002025925 -0.003629966 -0.001068347 6 6 0.002885581 -0.000474021 -0.004839173 7 6 0.029162476 -0.021879045 0.028905643 8 6 0.029160155 0.021877410 0.028905045 9 1 0.000067056 0.000059865 -0.000099330 10 1 0.000175253 -0.000134455 0.000051170 11 1 0.000175255 0.000134476 0.000051136 12 1 0.000067081 -0.000059882 -0.000099380 13 1 -0.001893918 0.001608298 -0.000444090 14 1 -0.001893690 -0.001608416 -0.000443815 15 16 -0.046736676 0.000005179 -0.053239181 16 8 0.000601389 -0.000002668 -0.016180650 17 8 -0.009740112 -0.000000052 0.002674842 18 1 0.002239280 -0.001783720 0.002891339 19 1 0.002238918 0.001783525 0.002891140 ------------------------------------------------------------------- Cartesian Forces: Max 0.053239181 RMS 0.013247099 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 = 0.000003763 at pt 67 Maximum DWI gradient std dev = 0.002671987 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19827 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724997 0.709007 -0.636836 2 6 0 -0.724984 -0.709012 -0.636824 3 6 0 -1.830054 -1.408238 -0.098863 4 6 0 -2.904560 -0.706141 0.424018 5 6 0 -2.904571 0.706107 0.424012 6 6 0 -1.830079 1.408218 -0.098878 7 6 0 0.573993 1.322237 -0.888487 8 6 0 0.574023 -1.322224 -0.888452 9 1 0 -1.820191 -2.496543 -0.085623 10 1 0 -3.754869 -1.237483 0.849387 11 1 0 -3.754888 1.237438 0.849380 12 1 0 -1.820235 2.496523 -0.085649 13 1 0 1.021425 1.165864 -1.874634 14 1 0 1.021446 -1.165864 -1.874608 15 16 0 1.689784 -0.000001 0.265458 16 8 0 1.385052 0.000063 1.677097 17 8 0 3.057319 -0.000023 -0.187899 18 1 0 0.670769 2.373992 -0.627113 19 1 0 0.670807 -2.373978 -0.627071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418018 0.000000 3 C 2.448120 1.414036 0.000000 4 C 2.806875 2.424035 1.385968 0.000000 5 C 2.424036 2.806873 2.428671 1.412248 0.000000 6 C 1.414037 2.448118 2.816456 2.428671 1.385968 7 C 1.458340 2.424180 3.722693 4.235247 3.768644 8 C 2.424183 1.458343 2.531883 3.768643 4.235246 9 H 3.432030 2.167618 1.088430 2.154328 3.419441 10 H 3.895871 3.415891 2.152499 1.089169 2.163675 11 H 3.415893 3.895868 3.406428 2.163675 1.089169 12 H 2.167618 3.432029 3.904796 3.419441 2.154328 13 H 2.188801 2.845571 4.232055 4.919508 4.572592 14 H 2.845572 2.188799 3.367947 4.572587 4.919506 15 S 2.673573 2.673558 3.808559 4.650997 4.651003 16 O 3.210793 3.210805 3.933732 4.524345 4.524332 17 O 3.874297 3.874276 5.086984 6.034654 6.034666 18 H 2.172656 3.384248 4.564912 4.834777 4.082862 19 H 3.384252 2.172657 2.732391 4.082856 4.834773 6 7 8 9 10 6 C 0.000000 7 C 2.531884 0.000000 8 C 3.722693 2.644461 0.000000 9 H 3.904796 4.578186 2.784926 0.000000 10 H 3.406429 5.320848 4.665466 2.490474 0.000000 11 H 2.152499 4.665468 5.320846 4.308120 2.474920 12 H 1.088430 2.784928 4.578187 4.993066 4.308120 13 H 3.367955 1.094136 2.713541 4.968758 6.000779 14 H 4.232058 2.713539 1.094139 3.611934 5.498952 15 S 3.808577 2.079638 2.079592 4.321562 5.613964 16 O 3.933707 2.998030 2.998041 4.428747 5.351206 17 O 5.087015 2.899328 2.899267 5.480253 7.000941 18 H 2.732397 1.088058 3.706706 5.497290 5.899922 19 H 4.564913 3.706713 1.088060 2.552108 4.801892 11 12 13 14 15 11 H 0.000000 12 H 2.490474 0.000000 13 H 5.498959 3.611946 0.000000 14 H 6.000779 4.968763 2.331728 0.000000 15 S 5.613972 4.321590 2.527042 2.527013 0.000000 16 O 5.351186 4.428707 3.755810 3.755823 1.444156 17 O 7.000959 5.480304 2.889503 2.889455 1.440724 18 H 4.801899 2.552116 1.771677 3.769589 2.733298 19 H 5.899916 5.497291 3.769593 1.771676 2.733256 16 17 18 19 16 O 0.000000 17 O 2.504933 0.000000 18 H 3.384542 3.394772 0.000000 19 H 3.384583 3.394698 4.747970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628562 0.7185339 0.6681791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5714302507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 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) = -0.345021346033E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.46D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-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 -0.001480017 -0.000504632 0.008401758 2 6 -0.001480116 0.000504302 0.008401837 3 6 0.002613406 0.000214538 -0.004713527 4 6 -0.001920106 0.003245518 -0.001372089 5 6 -0.001919975 -0.003245508 -0.001372188 6 6 0.002613724 -0.000214745 -0.004713792 7 6 0.028305642 -0.021717788 0.029268935 8 6 0.028303079 0.021715928 0.029268098 9 1 0.000042813 0.000035087 -0.000114457 10 1 0.000166721 -0.000134455 0.000031896 11 1 0.000166725 0.000134479 0.000031861 12 1 0.000042839 -0.000035107 -0.000114509 13 1 -0.001635912 0.001566591 -0.000085842 14 1 -0.001635709 -0.001566707 -0.000085613 15 16 -0.046513703 0.000005273 -0.053777668 16 8 0.000046722 -0.000002633 -0.017272307 17 8 -0.010314604 0.000000056 0.002211822 18 1 0.002299414 -0.001790308 0.003002986 19 1 0.002299056 0.001790112 0.003002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.053777668 RMS 0.013249214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002285447 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44253 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725421 0.708869 -0.633036 2 6 0 -0.725408 -0.708874 -0.633024 3 6 0 -1.828951 -1.408197 -0.100906 4 6 0 -2.905378 -0.704793 0.423343 5 6 0 -2.905389 0.704759 0.423337 6 6 0 -1.828976 1.408177 -0.100922 7 6 0 0.586232 1.312785 -0.875527 8 6 0 0.586260 -1.312773 -0.875492 9 1 0 -1.820029 -2.496421 -0.086276 10 1 0 -3.754027 -1.238176 0.849484 11 1 0 -3.754046 1.238131 0.849477 12 1 0 -1.820074 2.496402 -0.086302 13 1 0 1.013728 1.173919 -1.874680 14 1 0 1.013750 -1.173921 -1.874653 15 16 0 1.682146 0.000000 0.256562 16 8 0 1.384966 0.000062 1.671230 17 8 0 3.053834 -0.000023 -0.187260 18 1 0 0.682894 2.364659 -0.611095 19 1 0 0.682930 -2.364646 -0.611053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445999 1.410677 0.000000 4 C 2.804744 2.422436 1.388636 0.000000 5 C 2.422438 2.804741 2.428607 1.409551 0.000000 6 C 1.410678 2.445997 2.816374 2.428608 1.388636 7 C 1.464223 2.422047 3.719797 4.236628 3.774673 8 C 2.422051 1.464226 2.538175 3.774672 4.236627 9 H 3.430889 2.166208 1.088359 2.155835 3.418372 10 H 3.893752 3.413286 2.153617 1.089173 2.162587 11 H 3.413288 3.893749 3.407678 2.162587 1.089174 12 H 2.166208 3.430888 3.904636 3.418372 2.155836 13 H 2.186913 2.848019 4.230180 4.916285 4.567326 14 H 2.848021 2.186911 3.358870 4.567321 4.916283 15 S 2.662754 2.662740 3.799817 4.644344 4.644349 16 O 3.204026 3.204037 3.931020 4.523394 4.523381 17 O 3.870919 3.870897 5.082519 6.031728 6.031740 18 H 2.173815 3.380887 4.561151 4.833972 4.086697 19 H 3.380892 2.173817 2.735798 4.086691 4.833968 6 7 8 9 10 6 C 0.000000 7 C 2.538177 0.000000 8 C 3.719798 2.625559 0.000000 9 H 3.904636 4.574174 2.795374 0.000000 10 H 3.407679 5.321739 4.671102 2.489814 0.000000 11 H 2.153617 4.671105 5.321737 4.308473 2.476307 12 H 1.088359 2.795376 4.574175 4.992823 4.308473 13 H 3.358878 1.095602 2.713806 4.969906 5.997562 14 H 4.230182 2.713804 1.095605 3.602444 5.491515 15 S 3.799834 2.050868 2.050826 4.314498 5.606836 16 O 3.930996 2.974422 2.974434 4.426426 5.349555 17 O 5.082550 2.878583 2.878523 5.476929 6.996773 18 H 2.735804 1.088901 3.688191 5.492737 5.899150 19 H 4.561152 3.688197 1.088903 2.560774 4.805069 11 12 13 14 15 11 H 0.000000 12 H 2.489814 0.000000 13 H 5.491522 3.602455 0.000000 14 H 5.997562 4.969911 2.347840 0.000000 15 S 5.606844 4.314525 2.523304 2.523276 0.000000 16 O 5.349535 4.426388 3.753563 3.753574 1.445545 17 O 6.996790 5.476980 2.896128 2.896079 1.441702 18 H 4.805077 2.560783 1.767472 3.771947 2.709788 19 H 5.899145 5.492739 3.771952 1.767470 2.709749 16 17 18 19 16 O 0.000000 17 O 2.497821 0.000000 18 H 3.360540 3.375310 0.000000 19 H 3.360582 3.375238 4.729305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802351 0.7205640 0.6695232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9118252752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000113 0.000000 0.000326 Rot= 1.000000 0.000000 0.000006 0.000000 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) = -0.404463867034E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333559 -0.000070141 0.008743102 2 6 -0.000333746 0.000069792 0.008743154 3 6 0.002331251 -0.000038064 -0.004494109 4 6 -0.001764889 0.002811823 -0.001688435 5 6 -0.001764755 -0.002811799 -0.001688548 6 6 0.002331593 0.000037841 -0.004494396 7 6 0.026884266 -0.020931110 0.029050361 8 6 0.026881495 0.020929043 0.029049288 9 1 0.000019812 0.000010879 -0.000133814 10 1 0.000152854 -0.000129495 0.000004376 11 1 0.000152862 0.000129518 0.000004339 12 1 0.000019842 -0.000010896 -0.000133865 13 1 -0.001345646 0.001509285 0.000245123 14 1 -0.001345479 -0.001509409 0.000245300 15 16 -0.045261609 0.000005325 -0.053175358 16 8 -0.000579358 -0.000002566 -0.018034486 17 8 -0.010651306 0.000000171 0.001617419 18 1 0.002303360 -0.001750626 0.003070360 19 1 0.002303011 0.001750430 0.003070187 ------------------------------------------------------------------- Cartesian Forces: Max 0.053175358 RMS 0.012979953 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= -0.0000995936 Current lowest Hessian eigenvalue = 0.0004000874 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002922 at pt 67 Maximum DWI gradient std dev = 0.001995132 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68679 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725352 0.708896 -0.628978 2 6 0 -0.725339 -0.708902 -0.628966 3 6 0 -1.827941 -1.408266 -0.102897 4 6 0 -2.906142 -0.703605 0.422500 5 6 0 -2.906154 0.703571 0.422494 6 6 0 -1.827966 1.408246 -0.102913 7 6 0 0.598104 1.303521 -0.862379 8 6 0 0.598131 -1.303510 -0.862344 9 1 0 -1.819980 -2.496422 -0.087066 10 1 0 -3.753244 -1.238853 0.849413 11 1 0 -3.753263 1.238808 0.849406 12 1 0 -1.820025 2.496402 -0.087092 13 1 0 1.007363 1.181923 -1.872990 14 1 0 1.007386 -1.181925 -1.872962 15 16 0 1.674560 0.000001 0.247576 16 8 0 1.384653 0.000061 1.664972 17 8 0 3.050164 -0.000023 -0.186825 18 1 0 0.695277 2.355360 -0.594317 19 1 0 0.695311 -2.355348 -0.594276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417798 0.000000 3 C 2.444349 1.407690 0.000000 4 C 2.802965 2.421056 1.391081 0.000000 5 C 2.421057 2.802963 2.428669 1.407176 0.000000 6 C 1.407691 2.444347 2.816512 2.428669 1.391081 7 C 1.469554 2.419882 3.717028 4.237831 3.780299 8 C 2.419886 1.469557 2.544320 3.780297 4.237829 9 H 3.430153 2.164977 1.088300 2.157220 3.417511 10 H 3.891979 3.410962 2.154620 1.089186 2.161673 11 H 3.410963 3.891976 3.408921 2.161673 1.089186 12 H 2.164977 3.430151 3.904708 3.417511 2.157220 13 H 2.184861 2.850450 4.228623 4.913248 4.562201 14 H 2.850452 2.184859 3.350140 4.562196 4.913247 15 S 2.651501 2.651487 3.791248 4.637725 4.637730 16 O 3.196369 3.196380 3.928041 4.522146 4.522134 17 O 3.866857 3.866836 5.078002 6.028590 6.028601 18 H 2.174909 3.377729 4.557741 4.833364 4.090552 19 H 3.377734 2.174911 2.739566 4.090545 4.833359 6 7 8 9 10 6 C 0.000000 7 C 2.544322 0.000000 8 C 3.717029 2.607032 0.000000 9 H 3.904708 4.570319 2.805594 0.000000 10 H 3.408922 5.322417 4.676405 2.489173 0.000000 11 H 2.154620 4.676408 5.322415 4.308887 2.477661 12 H 1.088300 2.805598 4.570320 4.992824 4.308887 13 H 3.350147 1.097093 2.714084 4.971279 5.994581 14 H 4.228626 2.714080 1.097096 3.593233 5.484356 15 S 3.791265 2.022356 2.022316 4.307659 5.599823 16 O 3.928018 2.950453 2.950465 4.423996 5.347713 17 O 5.078033 2.858006 2.857949 5.473597 6.992485 18 H 2.739573 1.089800 3.669960 5.488498 5.898479 19 H 4.557742 3.669967 1.089802 2.569797 4.808372 11 12 13 14 15 11 H 0.000000 12 H 2.489173 0.000000 13 H 5.484362 3.593244 0.000000 14 H 5.994581 4.971284 2.363847 0.000000 15 S 5.599831 4.307684 2.517715 2.517687 0.000000 16 O 5.347693 4.423958 3.749176 3.749186 1.446741 17 O 6.992503 5.473648 2.900549 2.900499 1.442564 18 H 4.808381 2.569807 1.763337 3.774219 2.686168 19 H 5.898474 5.488500 3.774225 1.763335 2.686133 16 17 18 19 16 O 0.000000 17 O 2.490599 0.000000 18 H 3.335725 3.355499 0.000000 19 H 3.335768 3.355429 4.710709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979376 0.7226768 0.6708654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2645192194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 0.000014 0.000000 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) = -0.462066552668E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-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 0.000709717 0.000223666 0.009007302 2 6 0.000709442 -0.000224041 0.009007314 3 6 0.002062617 -0.000267533 -0.004204257 4 6 -0.001575000 0.002365250 -0.002008650 5 6 -0.001574849 -0.002365214 -0.002008786 6 6 0.002062998 0.000267307 -0.004204564 7 6 0.025005394 -0.019563579 0.028297134 8 6 0.025002469 0.019561336 0.028295840 9 1 -0.000000497 -0.000011351 -0.000156833 10 1 0.000134602 -0.000120211 -0.000031071 11 1 0.000134611 0.000120239 -0.000031108 12 1 -0.000000465 0.000011329 -0.000156885 13 1 -0.001049166 0.001450334 0.000530046 14 1 -0.001049044 -0.001450469 0.000530168 15 16 -0.043076949 0.000005316 -0.051516341 16 8 -0.001256547 -0.000002469 -0.018446856 17 8 -0.010743340 0.000000284 0.000905840 18 1 0.002252169 -0.001667725 0.003095928 19 1 0.002251837 0.001667532 0.003095779 ------------------------------------------------------------------- Cartesian Forces: Max 0.051516341 RMS 0.012466358 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786861 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.93105 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724807 0.709041 -0.624604 2 6 0 -0.724794 -0.709046 -0.624592 3 6 0 -1.827004 -1.408441 -0.104836 4 6 0 -2.906849 -0.702569 0.421461 5 6 0 -2.906860 0.702535 0.421455 6 6 0 -1.827029 1.408421 -0.104852 7 6 0 0.609590 1.294565 -0.849040 8 6 0 0.609616 -1.294555 -0.849006 9 1 0 -1.820035 -2.496541 -0.088036 10 1 0 -3.752537 -1.239501 0.849113 11 1 0 -3.752556 1.239456 0.849105 12 1 0 -1.820079 2.496521 -0.088063 13 1 0 1.002310 1.190031 -1.869694 14 1 0 1.002333 -1.190034 -1.869665 15 16 0 1.667055 0.000002 0.238516 16 8 0 1.384073 0.000060 1.658311 17 8 0 3.046317 -0.000023 -0.186644 18 1 0 0.707849 2.346174 -0.576647 19 1 0 0.707881 -2.346163 -0.576607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418087 0.000000 3 C 2.443098 1.405050 0.000000 4 C 2.801465 2.419842 1.393309 0.000000 5 C 2.419843 2.801462 2.428846 1.405104 0.000000 6 C 1.405051 2.443096 2.816862 2.428847 1.393309 7 C 1.474390 2.417730 3.714442 4.238875 3.785509 8 C 2.417734 1.474392 2.550270 3.785507 4.238874 9 H 3.429750 2.163928 1.088252 2.158492 3.416849 10 H 3.890476 3.408873 2.155513 1.089206 2.160917 11 H 3.408875 3.890474 3.410149 2.160917 1.089206 12 H 2.163928 3.429748 3.905005 3.416850 2.158492 13 H 2.182781 2.853009 4.227505 4.910484 4.557261 14 H 2.853011 2.182779 3.341777 4.557256 4.910483 15 S 2.639832 2.639819 3.782863 4.631164 4.631169 16 O 3.187746 3.187757 3.924740 4.520564 4.520553 17 O 3.862118 3.862096 5.073420 6.025243 6.025254 18 H 2.176007 3.374779 4.554692 4.832918 4.094371 19 H 3.374784 2.176008 2.743635 4.094364 4.832913 6 7 8 9 10 6 C 0.000000 7 C 2.550273 0.000000 8 C 3.714443 2.589121 0.000000 9 H 3.905005 4.566694 2.815502 0.000000 10 H 3.410150 5.322910 4.681348 2.488567 0.000000 11 H 2.155513 4.681352 5.322907 4.309356 2.478957 12 H 1.088252 2.815506 4.566696 4.993062 4.309356 13 H 3.341784 1.098586 2.714624 4.973002 5.991920 14 H 4.227508 2.714619 1.098589 3.584261 5.477499 15 S 3.782879 1.994218 1.994181 4.301065 5.592958 16 O 3.924717 2.926153 2.926166 4.421431 5.345660 17 O 5.073451 2.837669 2.837613 5.470257 6.988098 18 H 2.743643 1.090749 3.652223 5.484599 5.897872 19 H 4.554693 3.652230 1.090750 2.579084 4.811726 11 12 13 14 15 11 H 0.000000 12 H 2.488567 0.000000 13 H 5.477505 3.584271 0.000000 14 H 5.991920 4.973008 2.380065 0.000000 15 S 5.592964 4.301089 2.510499 2.510472 0.000000 16 O 5.345641 4.421394 3.742805 3.742815 1.447721 17 O 6.988115 5.470307 2.902904 2.902854 1.443303 18 H 4.811736 2.579096 1.759358 3.776689 2.662535 19 H 5.897866 5.484601 3.776696 1.759357 2.662504 16 17 18 19 16 O 0.000000 17 O 2.483326 0.000000 18 H 3.310070 3.335442 0.000000 19 H 3.310114 3.335375 4.692337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159212 0.7248760 0.6722007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6285485864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 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) = -0.516854489861E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001614302 0.000402270 0.009194301 2 6 0.001613932 -0.000402679 0.009194257 3 6 0.001821432 -0.000463104 -0.003860939 4 6 -0.001363917 0.001931951 -0.002324715 5 6 -0.001363754 -0.001931897 -0.002324877 6 6 0.001821862 0.000462865 -0.003861261 7 6 0.022749049 -0.017661398 0.027047028 8 6 0.022746027 0.017659028 0.027045548 9 1 -0.000017366 -0.000030502 -0.000182550 10 1 0.000112492 -0.000107398 -0.000074036 11 1 0.000112506 0.000107427 -0.000074077 12 1 -0.000017330 0.000030480 -0.000182602 13 1 -0.000767504 0.001400242 0.000758049 14 1 -0.000767433 -0.001400394 0.000758121 15 16 -0.040039102 0.000005244 -0.048876537 16 8 -0.001964254 -0.000002349 -0.018490187 17 8 -0.010585650 0.000000397 0.000091797 18 1 0.002147510 -0.001545000 0.003081403 19 1 0.002147198 0.001544816 0.003081277 ------------------------------------------------------------------- Cartesian Forces: Max 0.048876537 RMS 0.011731177 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652452 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17530 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723793 0.709266 -0.619840 2 6 0 -0.723780 -0.709272 -0.619827 3 6 0 -1.826117 -1.408720 -0.106727 4 6 0 -2.907496 -0.701675 0.420186 5 6 0 -2.907507 0.701642 0.420180 6 6 0 -1.826141 1.408700 -0.106743 7 6 0 0.620661 1.286066 -0.835504 8 6 0 0.620685 -1.286057 -0.835471 9 1 0 -1.820185 -2.496775 -0.089239 10 1 0 -3.751925 -1.240108 0.848505 11 1 0 -3.751944 1.240064 0.848497 12 1 0 -1.820229 2.496755 -0.089266 13 1 0 0.998511 1.198472 -1.864911 14 1 0 0.998534 -1.198476 -1.864882 15 16 0 1.659672 0.000003 0.229400 16 8 0 1.383176 0.000059 1.651225 17 8 0 3.042302 -0.000023 -0.186781 18 1 0 0.720526 2.337192 -0.557915 19 1 0 0.720557 -2.337183 -0.557875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418537 0.000000 3 C 2.442185 1.402728 0.000000 4 C 2.800173 2.418739 1.395324 0.000000 5 C 2.418741 2.800170 2.429128 1.403317 0.000000 6 C 1.402729 2.442183 2.817420 2.429129 1.395325 7 C 1.478771 2.415659 3.712103 4.239783 3.790285 8 C 2.415664 1.478774 2.555964 3.790282 4.239781 9 H 3.429622 2.163052 1.088212 2.159662 3.416379 10 H 3.889175 3.406971 2.156302 1.089233 2.160300 11 H 3.406972 3.889172 3.411352 2.160300 1.089233 12 H 2.163053 3.429621 3.905518 3.416379 2.159662 13 H 2.180793 2.855872 4.226959 4.908067 4.552522 14 H 2.855875 2.180791 3.333762 4.552518 4.908066 15 S 2.627769 2.627756 3.774679 4.624692 4.624696 16 O 3.178054 3.178065 3.921048 4.518601 4.518589 17 O 3.856695 3.856675 5.068761 6.021695 6.021707 18 H 2.177163 3.372061 4.552013 4.832592 4.098087 19 H 3.372067 2.177164 2.747931 4.098079 4.832586 6 7 8 9 10 6 C 0.000000 7 C 2.555968 0.000000 8 C 3.712104 2.572123 0.000000 9 H 3.905518 4.563389 2.824986 0.000000 10 H 3.411352 5.323246 4.685895 2.488011 0.000000 11 H 2.156302 4.685899 5.323243 4.309873 2.480172 12 H 1.088212 2.824992 4.563392 4.993530 4.309874 13 H 3.333768 1.100056 2.715766 4.975230 5.989653 14 H 4.226962 2.715761 1.100059 3.575426 5.470930 15 S 3.774694 1.966602 1.966569 4.294745 5.586282 16 O 3.921025 2.901562 2.901576 4.418701 5.343374 17 O 5.068791 2.817660 2.817607 5.466906 6.983634 18 H 2.747939 1.091740 3.635236 5.481068 5.897280 19 H 4.552014 3.635243 1.091741 2.588524 4.815036 11 12 13 14 15 11 H 0.000000 12 H 2.488011 0.000000 13 H 5.470936 3.575436 0.000000 14 H 5.989654 4.975236 2.396948 0.000000 15 S 5.586289 4.294768 2.501920 2.501894 0.000000 16 O 5.343355 4.418665 3.734619 3.734629 1.448460 17 O 6.983652 5.466956 2.903376 2.903326 1.443908 18 H 4.815047 2.588537 1.755620 3.779736 2.638999 19 H 5.897274 5.481071 3.779743 1.755618 2.638972 16 17 18 19 16 O 0.000000 17 O 2.476079 0.000000 18 H 3.283534 3.315261 0.000000 19 H 3.283579 3.315197 4.674375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341258 0.7271661 0.6735219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0026065179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 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) = -0.567955158661E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002359349 0.000493605 0.009297263 2 6 0.002358883 -0.000494057 0.009297165 3 6 0.001614085 -0.000617963 -0.003475912 4 6 -0.001144870 0.001530036 -0.002628583 5 6 -0.001144691 -0.001529960 -0.002628777 6 6 0.001614574 0.000617713 -0.003476234 7 6 0.020180681 -0.015278105 0.025335163 8 6 0.020177639 0.015275672 0.025333553 9 1 -0.000030563 -0.000045989 -0.000209611 10 1 0.000086803 -0.000091848 -0.000124155 11 1 0.000086821 0.000091881 -0.000124200 12 1 -0.000030521 0.000045967 -0.000209664 13 1 -0.000517222 0.001366112 0.000923911 14 1 -0.000517199 -0.001366282 0.000923941 15 16 -0.036222311 0.000005088 -0.045334575 16 8 -0.002679947 -0.000002209 -0.018145674 17 8 -0.010174158 0.000000508 -0.000808465 18 1 0.001991467 -0.001386411 0.003027478 19 1 0.001991180 0.001386241 0.003027378 ------------------------------------------------------------------- Cartesian Forces: Max 0.045334575 RMS 0.010796941 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592390 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41955 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722307 0.709547 -0.614590 2 6 0 -0.722294 -0.709553 -0.614578 3 6 0 -1.825253 -1.409101 -0.108571 4 6 0 -2.908081 -0.700912 0.418624 5 6 0 -2.908092 0.700878 0.418618 6 6 0 -1.825277 1.409080 -0.108587 7 6 0 0.631265 1.278217 -0.821764 8 6 0 0.631288 -1.278210 -0.821732 9 1 0 -1.820426 -2.497122 -0.090739 10 1 0 -3.751439 -1.240662 0.847479 11 1 0 -3.751458 1.240618 0.847471 12 1 0 -1.820469 2.497102 -0.090766 13 1 0 0.995873 1.207562 -1.858740 14 1 0 0.995896 -1.207567 -1.858711 15 16 0 1.652468 0.000004 0.220251 16 8 0 1.381893 0.000059 1.643695 17 8 0 3.038132 -0.000022 -0.187327 18 1 0 0.733197 2.328536 -0.537890 19 1 0 0.733226 -2.328527 -0.537851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419100 0.000000 3 C 2.441560 1.400688 0.000000 4 C 2.799024 2.417694 1.397134 0.000000 5 C 2.417695 2.799021 2.429502 1.401790 0.000000 6 C 1.400689 2.441558 2.818181 2.429503 1.397134 7 C 1.482722 2.413769 3.710095 4.240576 3.794591 8 C 2.413774 1.482723 2.561313 3.794587 4.240574 9 H 3.429725 2.162337 1.088178 2.160744 3.416089 10 H 3.888008 3.405203 2.156988 1.089266 2.159800 11 H 3.405204 3.888005 3.412520 2.159799 1.089266 12 H 2.162338 3.429723 3.906246 3.416090 2.160744 13 H 2.179007 2.859260 4.227146 4.906069 4.547970 14 H 2.859263 2.179006 3.326032 4.547966 4.906069 15 S 2.615333 2.615322 3.766728 4.618359 4.618364 16 O 3.167157 3.167167 3.916879 4.516197 4.516185 17 O 3.850577 3.850557 5.064012 6.017963 6.017974 18 H 2.178417 3.369617 4.549715 4.832327 4.101605 19 H 3.369623 2.178418 2.752352 4.101597 4.832321 6 7 8 9 10 6 C 0.000000 7 C 2.561317 0.000000 8 C 3.710096 2.556427 0.000000 9 H 3.906246 4.560523 2.833902 0.000000 10 H 3.412521 5.323460 4.689987 2.487520 0.000000 11 H 2.156988 4.689992 5.323457 4.310432 2.481280 12 H 1.088178 2.833909 4.560527 4.994223 4.310432 13 H 3.326039 1.101476 2.717972 4.978157 5.987854 14 H 4.227150 2.717966 1.101479 3.566560 5.464591 15 S 3.766741 1.939712 1.939683 4.288746 5.579864 16 O 3.916857 2.876738 2.876753 4.415769 5.340828 17 O 5.064042 2.798109 2.798059 5.463554 6.979133 18 H 2.752361 1.092769 3.619332 5.477947 5.896642 19 H 4.549716 3.619338 1.092770 2.597975 4.818176 11 12 13 14 15 11 H 0.000000 12 H 2.487520 0.000000 13 H 5.464597 3.566571 0.000000 14 H 5.987855 4.978164 2.415129 0.000000 15 S 5.579869 4.288767 2.492292 2.492268 0.000000 16 O 5.340810 4.415734 3.724799 3.724809 1.448932 17 O 6.979150 5.463603 2.902190 2.902140 1.444364 18 H 4.818187 2.597989 1.752206 3.783861 2.615702 19 H 5.896635 5.477950 3.783868 1.752204 2.615680 16 17 18 19 16 O 0.000000 17 O 2.468962 0.000000 18 H 3.256060 3.295118 0.000000 19 H 3.256106 3.295056 4.657063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524604 0.7295529 0.6748181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3847522632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 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) = -0.614606367563E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002932242 0.000523352 0.009303211 2 6 0.002931690 -0.000523849 0.009303056 3 6 0.001441201 -0.000728059 -0.003057108 4 6 -0.000931778 0.001171491 -0.002911720 5 6 -0.000931575 -0.001171392 -0.002911946 6 6 0.001441755 0.000727801 -0.003057427 7 6 0.017363980 -0.012484800 0.023202704 8 6 0.017361014 0.012482392 0.023201038 9 1 -0.000040186 -0.000057397 -0.000236217 10 1 0.000057531 -0.000074385 -0.000180908 11 1 0.000057552 0.000074423 -0.000180957 12 1 -0.000040138 0.000057373 -0.000236269 13 1 -0.000310962 0.001351555 0.001026520 14 1 -0.000310983 -0.001351741 0.001026517 15 16 -0.031711296 0.000004819 -0.040986208 16 8 -0.003376696 -0.000002049 -0.017396162 17 8 -0.009506413 0.000000617 -0.001775384 18 1 0.001786658 -0.001196981 0.002933665 19 1 0.001786401 0.001196830 0.002933596 ------------------------------------------------------------------- Cartesian Forces: Max 0.040986208 RMS 0.009690907 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615529 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66378 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720330 0.709869 -0.608733 2 6 0 -0.720318 -0.709875 -0.608721 3 6 0 -1.824384 -1.409583 -0.110363 4 6 0 -2.908609 -0.700267 0.416700 5 6 0 -2.908620 0.700233 0.416694 6 6 0 -1.824408 1.409563 -0.110380 7 6 0 0.641319 1.271282 -0.807819 8 6 0 0.641340 -1.271276 -0.807788 9 1 0 -1.820756 -2.497582 -0.092613 10 1 0 -3.751129 -1.241147 0.845876 11 1 0 -3.751148 1.241103 0.845867 12 1 0 -1.820799 2.497561 -0.092640 13 1 0 0.994259 1.217731 -1.851257 14 1 0 0.994283 -1.217737 -1.851228 15 16 0 1.645529 0.000005 0.211104 16 8 0 1.380132 0.000058 1.635702 17 8 0 3.033833 -0.000022 -0.188412 18 1 0 0.745694 2.320365 -0.516285 19 1 0 0.745722 -2.320358 -0.516247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419744 0.000000 3 C 2.441185 1.398897 0.000000 4 C 2.797956 2.416650 1.398739 0.000000 5 C 2.416652 2.797954 2.429955 1.400500 0.000000 6 C 1.398898 2.441183 2.819146 2.429956 1.398739 7 C 1.486240 2.412194 3.708527 4.241279 3.798368 8 C 2.412199 1.486241 2.566189 3.798363 4.241276 9 H 3.430023 2.161765 1.088149 2.161750 3.415971 10 H 3.886913 3.403515 2.157571 1.089304 2.159392 11 H 3.403517 3.886910 3.413639 2.159392 1.089304 12 H 2.161765 3.430021 3.907186 3.415972 2.161750 13 H 2.177523 2.863449 4.228267 4.904562 4.543553 14 H 2.863452 2.177523 3.318478 4.543549 4.904562 15 S 2.602562 2.602552 3.759066 4.612247 4.612251 16 O 3.154879 3.154890 3.912129 4.513283 4.513272 17 O 3.843742 3.843722 5.059172 6.014077 6.014088 18 H 2.179788 3.367506 4.547812 4.832041 4.104789 19 H 3.367512 2.179789 2.756754 4.104780 4.832035 6 7 8 9 10 6 C 0.000000 7 C 2.566195 0.000000 8 C 3.708529 2.542557 0.000000 9 H 3.907186 4.558253 2.842045 0.000000 10 H 3.413640 5.323590 4.693538 2.487112 0.000000 11 H 2.157571 4.693544 5.323587 4.311023 2.482250 12 H 1.088149 2.842054 4.558256 4.995143 4.311024 13 H 3.318484 1.102813 2.721862 4.982037 5.986595 14 H 4.228271 2.721856 1.102816 3.557411 5.458374 15 S 3.759078 1.913841 1.913815 4.283143 5.573806 16 O 3.912107 2.851780 2.851797 4.412591 5.338001 17 O 5.059202 2.779208 2.779160 5.460221 6.974658 18 H 2.756764 1.093829 3.604962 5.475288 5.895869 19 H 4.547813 3.604967 1.093830 2.607237 4.820969 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.458380 3.557422 0.000000 14 H 5.986596 4.982044 2.435469 0.000000 15 S 5.573811 4.283163 2.482004 2.481982 0.000000 16 O 5.337983 4.412556 3.713558 3.713568 1.449108 17 O 6.974674 5.460270 2.899627 2.899578 1.444646 18 H 4.820981 2.607252 1.749210 3.789728 2.592850 19 H 5.895862 5.475291 3.789736 1.749208 2.592831 16 17 18 19 16 O 0.000000 17 O 2.462137 0.000000 18 H 3.227598 3.275252 0.000000 19 H 3.227644 3.275193 4.640723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2707803 0.7320408 0.6760717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7718352081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000226 0.000000 0.000550 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656192420271E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 0.003323992 0.000512580 0.009193349 2 6 0.003323371 -0.000513122 0.009193139 3 6 0.001298427 -0.000790939 -0.002610223 4 6 -0.000740104 0.000863640 -0.003164507 5 6 -0.000739874 -0.000863512 -0.003164762 6 6 0.001299048 0.000790673 -0.002610535 7 6 0.014375582 -0.009385944 0.020708682 8 6 0.014372802 0.009383665 0.020707063 9 1 -0.000046506 -0.000064378 -0.000259924 10 1 0.000024439 -0.000055909 -0.000243420 11 1 0.000024464 0.000055951 -0.000243473 12 1 -0.000046448 0.000064353 -0.000259974 13 1 -0.000157776 0.001356066 0.001068141 14 1 -0.000157834 -0.001356262 0.001068117 15 16 -0.026623438 0.000004418 -0.035964809 16 8 -0.004019474 -0.000001873 -0.016230646 17 8 -0.008584502 0.000000718 -0.002783008 18 1 0.001537027 -0.000983965 0.002798415 19 1 0.001536805 0.000983839 0.002798376 ------------------------------------------------------------------- Cartesian Forces: Max 0.035964809 RMS 0.008451560 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001737429 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.90797 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717833 0.710222 -0.602119 2 6 0 -0.717822 -0.710228 -0.602107 3 6 0 -1.823481 -1.410168 -0.112093 4 6 0 -2.909092 -0.699729 0.414315 5 6 0 -2.909102 0.699695 0.414308 6 6 0 -1.823504 1.410147 -0.112109 7 6 0 0.650685 1.265617 -0.793686 8 6 0 0.650704 -1.265612 -0.793656 9 1 0 -1.821179 -2.498154 -0.094952 10 1 0 -3.751077 -1.241544 0.843466 11 1 0 -3.751095 1.241501 0.843457 12 1 0 -1.821222 2.498134 -0.094980 13 1 0 0.993471 1.229552 -1.842523 14 1 0 0.993494 -1.229560 -1.842494 15 16 0 1.638991 0.000006 0.202016 16 8 0 1.377778 0.000057 1.627248 17 8 0 3.029454 -0.000022 -0.190216 18 1 0 0.757745 2.312909 -0.492762 19 1 0 0.757771 -2.312902 -0.492723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420450 0.000000 3 C 2.441031 1.397323 0.000000 4 C 2.796911 2.415551 1.400135 0.000000 5 C 2.415552 2.796908 2.430472 1.399424 0.000000 6 C 1.397324 2.441029 2.820315 2.430473 1.400136 7 C 1.489296 2.411115 3.707545 4.241916 3.801526 8 C 2.411120 1.489297 2.570411 3.801521 4.241913 9 H 3.430490 2.161315 1.088124 2.162692 3.416016 10 H 3.885830 3.401854 2.158044 1.089346 2.159053 11 H 3.401856 3.885827 3.414692 2.159053 1.089346 12 H 2.161315 3.430489 3.908339 3.416016 2.162692 13 H 2.176436 2.868782 4.230571 4.903615 4.539176 14 H 2.868785 2.176435 3.310930 4.539172 4.903615 15 S 2.589529 2.589520 3.751795 4.606491 4.606494 16 O 3.141019 3.141030 3.906674 4.509785 4.509774 17 O 3.836179 3.836160 5.054265 6.010106 6.010117 18 H 2.181261 3.365801 4.546310 4.831611 4.107433 19 H 3.365807 2.181262 2.760918 4.107423 4.831605 6 7 8 9 10 6 C 0.000000 7 C 2.570418 0.000000 8 C 3.707546 2.531229 0.000000 9 H 3.908339 4.556787 2.849132 0.000000 10 H 3.414693 5.323686 4.696426 2.486805 0.000000 11 H 2.158044 4.696433 5.323682 4.311636 2.483046 12 H 1.088124 2.849142 4.556791 4.996288 4.311637 13 H 3.310936 1.104021 2.728270 4.987189 5.985950 14 H 4.230575 2.728264 1.104023 3.547622 5.452108 15 S 3.751806 1.889429 1.889408 4.278057 5.568280 16 O 3.906652 2.826876 2.826894 4.409122 5.334890 17 O 5.054293 2.761260 2.761216 5.456957 6.970329 18 H 2.760928 1.094915 3.592744 5.473155 5.894839 19 H 4.546311 3.592749 1.094916 2.616013 4.823165 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 5.452114 3.547633 0.000000 14 H 5.985951 4.987197 2.459113 0.000000 15 S 5.568284 4.278075 2.471562 2.471543 0.000000 16 O 5.334872 4.409088 3.701170 3.701182 1.448971 17 O 6.970345 5.457005 2.896065 2.896018 1.444726 18 H 4.823177 2.616029 1.746735 3.798216 2.570765 19 H 5.894831 5.473159 3.798223 1.746733 2.570750 16 17 18 19 16 O 0.000000 17 O 2.455852 0.000000 18 H 3.198151 3.256047 0.000000 19 H 3.198198 3.255990 4.625811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888457 0.7346279 0.6772535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1584376152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692313724832E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003526743 0.000476942 0.008943914 2 6 0.003526084 -0.000477522 0.008943663 3 6 0.001176898 -0.000805105 -0.002140939 4 6 -0.000588348 0.000610273 -0.003375481 5 6 -0.000588087 -0.000610114 -0.003375764 6 6 0.001177586 0.000804835 -0.002141233 7 6 0.011322891 -0.006143014 0.017947001 8 6 0.011320421 0.006140984 0.017945553 9 1 -0.000049809 -0.000066632 -0.000277397 10 1 -0.000012708 -0.000037435 -0.000310064 11 1 -0.000012679 0.000037482 -0.000310121 12 1 -0.000049742 0.000066606 -0.000277445 13 1 -0.000062675 0.001373927 0.001054503 14 1 -0.000062756 -0.001374123 0.001054470 15 16 -0.021140795 0.000003863 -0.030470140 16 8 -0.004559634 -0.000001686 -0.014656392 17 8 -0.007423050 0.000000813 -0.003793569 18 1 0.001249923 -0.000758335 0.002619724 19 1 0.001249738 0.000758240 0.002619716 ------------------------------------------------------------------- Cartesian Forces: Max 0.030470140 RMS 0.007137182 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 = 0.000001713 at pt 33 Maximum DWI gradient std dev = 0.001977441 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 4.15209 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714788 0.710601 -0.594588 2 6 0 -0.714777 -0.710608 -0.594576 3 6 0 -1.822516 -1.410851 -0.113724 4 6 0 -2.909557 -0.699287 0.411337 5 6 0 -2.909567 0.699254 0.411330 6 6 0 -1.822539 1.410830 -0.113741 7 6 0 0.659144 1.261690 -0.779429 8 6 0 0.659161 -1.261688 -0.779400 9 1 0 -1.821700 -2.498834 -0.097843 10 1 0 -3.751419 -1.241830 0.839923 11 1 0 -3.751437 1.241788 0.839914 12 1 0 -1.821742 2.498813 -0.097872 13 1 0 0.993215 1.243729 -1.832610 14 1 0 0.993236 -1.243739 -1.832581 15 16 0 1.633067 0.000007 0.193094 16 8 0 1.374698 0.000056 1.618398 17 8 0 3.025099 -0.000021 -0.192989 18 1 0 0.768905 2.306480 -0.467007 19 1 0 0.768929 -2.306475 -0.466969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421209 0.000000 3 C 2.441075 1.395939 0.000000 4 C 2.795833 2.414342 1.401310 0.000000 5 C 2.414344 2.795830 2.431029 1.398541 0.000000 6 C 1.395940 2.441073 2.821681 2.431030 1.401311 7 C 1.491829 2.410765 3.707327 4.242521 3.803938 8 C 2.410770 1.491829 2.573732 3.803932 4.242517 9 H 3.431105 2.160966 1.088099 2.163577 3.416208 10 H 3.884706 3.400174 2.158397 1.089390 2.158753 11 H 3.400175 3.884703 3.415648 2.158752 1.089390 12 H 2.160967 3.431103 3.909696 3.416209 2.163577 13 H 2.175821 2.875656 4.234348 4.903288 4.534692 14 H 2.875660 2.175820 3.303159 4.534688 4.903289 15 S 2.576395 2.576387 3.745092 4.601313 4.601315 16 O 3.125401 3.125412 3.900395 4.505654 4.505643 17 O 3.827926 3.827908 5.049366 6.006191 6.006201 18 H 2.182763 3.364582 4.545198 4.830860 4.109235 19 H 3.364587 2.182764 2.764509 4.109225 4.830854 6 7 8 9 10 6 C 0.000000 7 C 2.573739 0.000000 8 C 3.707329 2.523378 0.000000 9 H 3.909696 4.556390 2.854772 0.000000 10 H 3.415649 5.323813 4.698491 2.486620 0.000000 11 H 2.158397 4.698499 5.323809 4.312253 2.483618 12 H 1.088099 2.854783 4.556394 4.997647 4.312253 13 H 3.303165 1.105041 2.738240 4.993990 5.985983 14 H 4.234353 2.738234 1.105042 3.536728 5.445552 15 S 3.745101 1.867130 1.867114 4.273671 5.563564 16 O 3.900373 2.802376 2.802396 4.405326 5.331546 17 O 5.049394 2.744735 2.744694 5.453859 6.966362 18 H 2.764520 1.096012 3.583498 5.471614 5.893378 19 H 4.545199 3.583502 1.096012 2.623855 4.824415 11 12 13 14 15 11 H 0.000000 12 H 2.486620 0.000000 13 H 5.445558 3.536740 0.000000 14 H 5.985983 4.993998 2.487468 0.000000 15 S 5.563567 4.273687 2.461653 2.461636 0.000000 16 O 5.331529 4.405292 3.688049 3.688061 1.448531 17 O 6.966378 5.453905 2.892028 2.891983 1.444581 18 H 4.824428 2.623872 1.744886 3.810404 2.549967 19 H 5.893370 5.471618 3.810411 1.744884 2.549956 16 17 18 19 16 O 0.000000 17 O 2.450499 0.000000 18 H 3.167885 3.238124 0.000000 19 H 3.167932 3.238070 4.612955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062645 0.7372933 0.6783158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5352023842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722890269872E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-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 0.003534574 0.000426456 0.008530188 2 6 0.003533914 -0.000427059 0.008529923 3 6 0.001063189 -0.000770304 -0.001658394 4 6 -0.000498624 0.000412039 -0.003531242 5 6 -0.000498331 -0.000411847 -0.003531541 6 6 0.001063926 0.000770039 -0.001658661 7 6 0.008363771 -0.003001051 0.015067813 8 6 0.008361730 0.002999380 0.015066655 9 1 -0.000050257 -0.000063954 -0.000284149 10 1 -0.000053715 -0.000020199 -0.000377761 11 1 -0.000053683 0.000020252 -0.000377822 12 1 -0.000050181 0.000063928 -0.000284192 13 1 -0.000024924 0.001392500 0.000995688 14 1 -0.000025014 -0.001392683 0.000995662 15 16 -0.015551941 0.000003165 -0.024803293 16 8 -0.004928755 -0.000001497 -0.012723456 17 8 -0.006065046 0.000000895 -0.004749713 18 1 0.000939756 -0.000536856 0.002397137 19 1 0.000939611 0.000536795 0.002397158 ------------------------------------------------------------------- Cartesian Forces: Max 0.024803293 RMS 0.005834364 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 = 0.000001357 at pt 33 Maximum DWI gradient std dev = 0.002348135 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 4.39610 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711205 0.710998 -0.586037 2 6 0 -0.711194 -0.711006 -0.586025 3 6 0 -1.821477 -1.411615 -0.115187 4 6 0 -2.910070 -0.698931 0.407621 5 6 0 -2.910080 0.698898 0.407614 6 6 0 -1.821499 1.411594 -0.115204 7 6 0 0.666400 1.260019 -0.765208 8 6 0 0.666415 -1.260018 -0.765180 9 1 0 -1.822318 -2.499601 -0.101314 10 1 0 -3.752360 -1.241979 0.834836 11 1 0 -3.752378 1.241937 0.834826 12 1 0 -1.822359 2.499580 -0.101343 13 1 0 0.993070 1.260952 -1.821655 14 1 0 0.993090 -1.260965 -1.821627 15 16 0 1.628062 0.000008 0.184521 16 8 0 1.370795 0.000055 1.609337 17 8 0 3.020958 -0.000020 -0.197029 18 1 0 0.778515 2.301457 -0.438927 19 1 0 0.778537 -2.301452 -0.438888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422004 0.000000 3 C 2.441289 1.394729 0.000000 4 C 2.794685 2.412992 1.402241 0.000000 5 C 2.412994 2.794682 2.431593 1.397830 0.000000 6 C 1.394730 2.441287 2.823210 2.431594 1.402242 7 C 1.493760 2.411392 3.708057 4.243129 3.805466 8 C 2.411396 1.493759 2.575864 3.805459 4.243125 9 H 3.431833 2.160697 1.088074 2.164400 3.416523 10 H 3.883507 3.398451 2.158618 1.089434 2.158463 11 H 3.398453 3.883504 3.416467 2.158462 1.089434 12 H 2.160698 3.431831 3.911220 3.416524 2.164400 13 H 2.175719 2.884427 4.239849 4.903602 4.529914 14 H 2.884431 2.175719 3.294908 4.529910 4.903602 15 S 2.563481 2.563475 3.739228 4.597057 4.597059 16 O 3.108027 3.108039 3.893250 4.500946 4.500935 17 O 3.819151 3.819134 5.044648 6.002597 6.002607 18 H 2.184139 3.363898 4.544411 4.829558 4.109812 19 H 3.363903 2.184140 2.767068 4.109802 4.829551 6 7 8 9 10 6 C 0.000000 7 C 2.575872 0.000000 8 C 3.708058 2.520037 0.000000 9 H 3.911220 4.557326 2.858509 0.000000 10 H 3.416468 5.324056 4.699569 2.486574 0.000000 11 H 2.158618 4.699577 5.324052 4.312841 2.483917 12 H 1.088074 2.858522 4.557329 4.999181 4.312842 13 H 3.294915 1.105801 2.752841 5.002774 5.986712 14 H 4.239854 2.752836 1.105802 3.524234 5.438424 15 S 3.739236 1.847812 1.847800 4.270231 5.560071 16 O 3.893229 2.778875 2.778897 4.401202 5.328154 17 O 5.044675 2.730288 2.730250 5.451091 6.963121 18 H 2.767079 1.097097 3.578144 5.470693 5.891286 19 H 4.544411 3.578148 1.097097 2.630146 4.824302 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438430 3.524246 0.000000 14 H 5.986712 5.002782 2.521917 0.000000 15 S 5.560074 4.270244 2.453148 2.453135 0.000000 16 O 5.328137 4.401169 3.674813 3.674826 1.447857 17 O 6.963136 5.451136 2.888216 2.888173 1.444209 18 H 4.824315 2.630164 1.743737 3.827369 2.531222 19 H 5.891277 5.470696 3.827375 1.743735 2.531216 16 17 18 19 16 O 0.000000 17 O 2.446630 0.000000 18 H 3.137298 3.222401 0.000000 19 H 3.137345 3.222350 4.602910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224567 0.7399759 0.6791863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8872794298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748265144895E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 0.003350415 0.000366531 0.007938559 2 6 0.003349799 -0.000367132 0.007938318 3 6 0.000940433 -0.000689630 -0.001180210 4 6 -0.000494099 0.000266388 -0.003618466 5 6 -0.000493789 -0.000266162 -0.003618769 6 6 0.000941195 0.000689381 -0.001180437 7 6 0.005712166 -0.000291554 0.012289398 8 6 0.005710633 0.000290312 0.012288621 9 1 -0.000047830 -0.000056496 -0.000274912 10 1 -0.000097151 -0.000005656 -0.000441175 11 1 -0.000097115 0.000005714 -0.000441236 12 1 -0.000047746 0.000056472 -0.000274950 13 1 -0.000034929 0.001391623 0.000907019 14 1 -0.000035012 -0.001391781 0.000907011 15 16 -0.010277888 0.000002377 -0.019380765 16 8 -0.005038738 -0.000001320 -0.010561180 17 8 -0.004605112 0.000000961 -0.005568885 18 1 0.000632436 -0.000342448 0.002136009 19 1 0.000632333 0.000342422 0.002136051 ------------------------------------------------------------------- Cartesian Forces: Max 0.019380765 RMS 0.004655078 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 = 0.000000904 at pt 33 Maximum DWI gradient std dev = 0.002839869 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 4.63996 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707197 0.711398 -0.576524 2 6 0 -0.707187 -0.711407 -0.576512 3 6 0 -1.820390 -1.412419 -0.116376 4 6 0 -2.910751 -0.698652 0.403055 5 6 0 -2.910761 0.698619 0.403048 6 6 0 -1.820411 1.412398 -0.116394 7 6 0 0.672162 1.260933 -0.751273 8 6 0 0.672176 -1.260933 -0.751246 9 1 0 -1.823014 -2.500407 -0.105229 10 1 0 -3.754161 -1.241979 0.827806 11 1 0 -3.754178 1.241937 0.827795 12 1 0 -1.823054 2.500386 -0.105259 13 1 0 0.992536 1.281521 -1.809910 14 1 0 0.992556 -1.281536 -1.809882 15 16 0 1.624318 0.000009 0.176545 16 8 0 1.366122 0.000053 1.600419 17 8 0 3.017307 -0.000019 -0.202594 18 1 0 0.785836 2.298127 -0.408924 19 1 0 0.785857 -2.298123 -0.408884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422805 0.000000 3 C 2.441625 1.393687 0.000000 4 C 2.793468 2.411515 1.402912 0.000000 5 C 2.411517 2.793465 2.432117 1.397271 0.000000 6 C 1.393688 2.441623 2.824817 2.432118 1.402912 7 C 1.495044 2.413145 3.709814 4.243785 3.806046 8 C 2.413148 1.495043 2.576604 3.806039 4.243780 9 H 3.432617 2.160486 1.088048 2.165143 3.416914 10 H 3.882243 3.396714 2.158704 1.089476 2.158162 11 H 3.396715 3.882239 3.417105 2.158161 1.089476 12 H 2.160487 3.432615 3.912822 3.416915 2.165143 13 H 2.176092 2.895184 4.247108 4.904483 4.524675 14 H 2.895188 2.176092 3.285993 4.524671 4.904482 15 S 2.551303 2.551299 3.734537 4.594158 4.594159 16 O 3.089294 3.089307 3.885398 4.495944 4.495933 17 O 3.810231 3.810216 5.040398 5.999730 5.999740 18 H 2.185165 3.363703 4.543804 4.827500 4.108839 19 H 3.363707 2.185166 2.768132 4.108828 4.827492 6 7 8 9 10 6 C 0.000000 7 C 2.576613 0.000000 8 C 3.709814 2.521866 0.000000 9 H 3.912822 4.559710 2.860001 0.000000 10 H 3.417107 5.324508 4.699598 2.486669 0.000000 11 H 2.158704 4.699606 5.324503 4.313359 2.483916 12 H 1.088048 2.860014 4.559713 5.000793 4.313360 13 H 3.286000 1.106244 2.772630 5.013606 5.988049 14 H 4.247112 2.772625 1.106245 3.509832 5.430495 15 S 3.734543 1.832314 1.832306 4.267971 5.558301 16 O 3.885377 2.757145 2.757168 4.396831 5.325117 17 O 5.040423 2.718594 2.718559 5.448864 6.961103 18 H 2.768143 1.098133 3.577291 5.470307 5.888414 19 H 4.543803 3.577294 1.098134 2.634262 4.822511 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 5.430501 3.509845 0.000000 14 H 5.988049 5.013614 2.563057 0.000000 15 S 5.558303 4.267981 2.446921 2.446911 0.000000 16 O 5.325100 4.396798 3.662249 3.662263 1.447094 17 O 6.961117 5.448907 2.885395 2.885355 1.443663 18 H 4.822524 2.634279 1.743265 3.849598 2.515387 19 H 5.888405 5.470309 3.849603 1.743264 2.515383 16 17 18 19 16 O 0.000000 17 O 2.444845 0.000000 18 H 3.107303 3.209908 0.000000 19 H 3.107349 3.209860 4.596250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3367784 0.7425559 0.6797763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1960432160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769198377376E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 0.003000498 0.000300818 0.007188048 2 6 0.002999966 -0.000301388 0.007187867 3 6 0.000792732 -0.000573271 -0.000735021 4 6 -0.000588866 0.000166882 -0.003630470 5 6 -0.000588551 -0.000166625 -0.003630754 6 6 0.000793474 0.000573054 -0.000735209 7 6 0.003588634 0.001651732 0.009858824 8 6 0.003587614 -0.001652561 0.009858444 9 1 -0.000042592 -0.000045386 -0.000245769 10 1 -0.000139580 0.000004857 -0.000492934 11 1 -0.000139543 -0.000004797 -0.000492991 12 1 -0.000042503 0.000045365 -0.000245801 13 1 -0.000072287 0.001348633 0.000807327 14 1 -0.000072350 -0.001348757 0.000807340 15 16 -0.005802400 0.000001605 -0.014655624 16 8 -0.004804598 -0.000001166 -0.008392534 17 8 -0.003198518 0.000001005 -0.006155751 18 1 0.000364467 -0.000197872 0.001852476 19 1 0.000364402 0.000197873 0.001852533 ------------------------------------------------------------------- Cartesian Forces: Max 0.014655624 RMS 0.003699524 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003446010 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24376 NET REACTION COORDINATE UP TO THIS POINT = 4.88372 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703002 0.711774 -0.566323 2 6 0 -0.702993 -0.711784 -0.566312 3 6 0 -1.819333 -1.413197 -0.117179 4 6 0 -2.911785 -0.698436 0.397611 5 6 0 -2.911794 0.698403 0.397604 6 6 0 -1.819354 1.413175 -0.117196 7 6 0 0.676345 1.264247 -0.737846 8 6 0 0.676357 -1.264248 -0.737819 9 1 0 -1.823739 -2.501179 -0.109221 10 1 0 -3.757065 -1.241845 0.818615 11 1 0 -3.757081 1.241805 0.818603 12 1 0 -1.823776 2.501157 -0.109251 13 1 0 0.991213 1.304947 -1.797687 14 1 0 0.991232 -1.304963 -1.797659 15 16 0 1.622048 0.000010 0.169377 16 8 0 1.360999 0.000052 1.592052 17 8 0 3.014403 -0.000018 -0.209769 18 1 0 0.790467 2.296430 -0.377911 19 1 0 0.790487 -2.296425 -0.377870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423558 0.000000 3 C 2.442013 1.392809 0.000000 4 C 2.792237 2.409998 1.403333 0.000000 5 C 2.410000 2.792233 2.432555 1.396838 0.000000 6 C 1.392810 2.442011 2.826371 2.432557 1.403333 7 C 1.495741 2.415925 3.712458 4.244533 3.805807 8 C 2.415928 1.495740 2.576015 3.805799 4.244527 9 H 3.433375 2.160309 1.088020 2.165781 3.417317 10 H 3.880978 3.395047 2.158674 1.089512 2.157845 11 H 3.395049 3.880974 3.417541 2.157845 1.089512 12 H 2.160310 3.433373 3.914364 3.417318 2.165781 13 H 2.176804 2.907545 4.255771 4.905738 4.518923 14 H 2.907549 2.176804 3.276432 4.518919 4.905738 15 S 2.540417 2.540414 3.731270 4.592990 4.592991 16 O 3.070054 3.070067 3.877274 4.491242 4.491232 17 O 3.801694 3.801679 5.036929 5.998033 5.998042 18 H 2.185653 3.363817 4.543167 4.824658 4.106318 19 H 3.363821 2.185653 2.767529 4.106307 4.824649 6 7 8 9 10 6 C 0.000000 7 C 2.576023 0.000000 8 C 3.712457 2.528495 0.000000 9 H 3.914364 4.563334 2.859302 0.000000 10 H 3.417543 5.325241 4.698747 2.486876 0.000000 11 H 2.158675 4.698755 5.325235 4.313768 2.483650 12 H 1.088020 2.859315 4.563336 5.002335 4.313769 13 H 3.276438 1.106374 2.797001 5.026078 5.989769 14 H 4.255774 2.796998 1.106375 3.493682 5.421734 15 S 3.731274 1.820908 1.820902 4.266967 5.558648 16 O 3.877253 2.737766 2.737789 4.392384 5.323072 17 O 5.036952 2.709935 2.709903 5.447341 6.960782 18 H 2.767539 1.099081 3.580640 5.470220 5.884820 19 H 4.543165 3.580642 1.099081 2.635958 4.819123 11 12 13 14 15 11 H 0.000000 12 H 2.486875 0.000000 13 H 5.421740 3.493695 0.000000 14 H 5.989769 5.026086 2.609909 0.000000 15 S 5.558649 4.266975 2.443390 2.443381 0.000000 16 O 5.323056 4.392352 3.651003 3.651018 1.446426 17 O 6.960795 5.447381 2.884045 2.884007 1.443053 18 H 4.819136 2.635974 1.743302 3.876341 2.502918 19 H 5.884811 5.470221 3.876345 1.743300 2.502916 16 17 18 19 16 O 0.000000 17 O 2.445465 0.000000 18 H 3.078898 3.201224 0.000000 19 H 3.078942 3.201179 4.592855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489013 0.7448770 0.6800132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4472835471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786633346535E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 0.002542106 0.000234919 0.006342935 2 6 0.002541691 -0.000235427 0.006342852 3 6 0.000613440 -0.000439477 -0.000354872 4 6 -0.000773059 0.000103433 -0.003575167 5 6 -0.000772755 -0.000103153 -0.003575405 6 6 0.000614115 0.000439306 -0.000355023 7 6 0.002102774 0.002679476 0.007935603 8 6 0.002102186 -0.002679985 0.007935559 9 1 -0.000035340 -0.000032975 -0.000197812 10 1 -0.000176302 0.000010832 -0.000526494 11 1 -0.000176266 -0.000010774 -0.000526542 12 1 -0.000035253 0.000032958 -0.000197837 13 1 -0.000111812 0.001251314 0.000712470 14 1 -0.000111850 -0.001251403 0.000712502 15 16 -0.002453016 0.000000952 -0.010912415 16 8 -0.004193970 -0.000001034 -0.006457320 17 8 -0.002012032 0.000001024 -0.006446038 18 1 0.000167690 -0.000112239 0.001571472 19 1 0.000167654 0.000112254 0.001571533 ------------------------------------------------------------------- Cartesian Forces: Max 0.010912415 RMS 0.002993258 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 = 0.000000110 at pt 32 Maximum DWI gradient std dev = 0.004192582 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 5.12754 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698898 0.712106 -0.555782 2 6 0 -0.698890 -0.712116 -0.555771 3 6 0 -1.818427 -1.413881 -0.117527 4 6 0 -2.913393 -0.698267 0.391314 5 6 0 -2.913402 0.698235 0.391306 6 6 0 -1.818446 1.413859 -0.117545 7 6 0 0.679166 1.269247 -0.724939 8 6 0 0.679177 -1.269249 -0.724912 9 1 0 -1.824437 -2.501847 -0.112783 10 1 0 -3.761235 -1.241629 0.807274 11 1 0 -3.761251 1.241590 0.807261 12 1 0 -1.824473 2.501825 -0.112813 13 1 0 0.988986 1.330076 -1.785188 14 1 0 0.989004 -1.330094 -1.785159 15 16 0 1.621220 0.000010 0.163072 16 8 0 1.355991 0.000051 1.584504 17 8 0 3.012348 -0.000017 -0.218442 18 1 0 0.792663 2.295885 -0.346843 19 1 0 0.792683 -2.295881 -0.346801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424222 0.000000 3 C 2.442383 1.392083 0.000000 4 C 2.791081 2.408566 1.403557 0.000000 5 C 2.408568 2.791077 2.432882 1.396502 0.000000 6 C 1.392084 2.442380 2.827740 2.432883 1.403558 7 C 1.496021 2.419391 3.715655 4.245422 3.805075 8 C 2.419393 1.496019 2.574464 3.805068 4.245416 9 H 3.434033 2.160146 1.087993 2.166296 3.417671 10 H 3.879808 3.393558 2.158571 1.089541 2.157527 11 H 3.393559 3.879804 3.417795 2.157526 1.089542 12 H 2.160147 3.434031 3.915713 3.417672 2.166296 13 H 2.177677 2.920777 4.265203 4.907127 4.512757 14 H 2.920781 2.177677 3.266449 4.512754 4.907126 15 S 2.531161 2.531159 3.729477 4.593735 4.593735 16 O 3.051297 3.051310 3.869502 4.487649 4.487638 17 O 3.793977 3.793963 5.034439 5.997813 5.997821 18 H 2.185582 3.363994 4.542328 4.821274 4.102715 19 H 3.363996 2.185582 2.765572 4.102705 4.821265 6 7 8 9 10 6 C 0.000000 7 C 2.574472 0.000000 8 C 3.715654 2.538496 0.000000 9 H 3.915713 4.567703 2.856936 0.000000 10 H 3.417797 5.326287 4.697406 2.487135 0.000000 11 H 2.158572 4.697414 5.326280 4.314052 2.483219 12 H 1.087993 2.856948 4.567704 5.003672 4.314053 13 H 3.266455 1.106263 2.824297 5.039437 5.991588 14 H 4.265207 2.824294 1.106263 3.476391 5.412329 15 S 3.729479 1.813006 1.813003 4.267076 5.561249 16 O 3.869480 2.720750 2.720772 4.388097 5.322768 17 O 5.034461 2.703943 2.703913 5.446540 6.962407 18 H 2.765582 1.099920 3.586920 5.470122 5.880815 19 H 4.542326 3.586922 1.099920 2.635622 4.814718 11 12 13 14 15 11 H 0.000000 12 H 2.487134 0.000000 13 H 5.412335 3.476404 0.000000 14 H 5.991587 5.039444 2.660170 0.000000 15 S 5.561249 4.267082 2.442235 2.442228 0.000000 16 O 5.322752 4.388065 3.641221 3.641236 1.445965 17 O 6.962420 5.446577 2.884065 2.884030 1.442494 18 H 4.814730 2.635637 1.743607 3.905769 2.493504 19 H 5.880805 5.470122 3.905772 1.743606 2.493503 16 17 18 19 16 O 0.000000 17 O 2.448292 0.000000 18 H 3.052589 3.196037 0.000000 19 H 3.052631 3.195994 4.591766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590988 0.7468060 0.6798686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6390053537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000112 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801367379616E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-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 0.002045534 0.000176400 0.005489912 2 6 0.002045230 -0.000176843 0.005489906 3 6 0.000409671 -0.000308107 -0.000059843 4 6 -0.001010432 0.000064872 -0.003473493 5 6 -0.001010166 -0.000064579 -0.003473681 6 6 0.000410254 0.000307996 -0.000059971 7 6 0.001184198 0.002928473 0.006505554 8 6 0.001183909 -0.002928803 0.006505722 9 1 -0.000027936 -0.000021747 -0.000138587 10 1 -0.000203820 0.000012982 -0.000540032 11 1 -0.000203785 -0.000012926 -0.000540069 12 1 -0.000027854 0.000021735 -0.000138607 13 1 -0.000136785 0.001107385 0.000629283 14 1 -0.000136806 -0.001107450 0.000629326 15 16 -0.000226577 0.000000519 -0.008129666 16 8 -0.003256936 -0.000000947 -0.004877473 17 8 -0.001136176 0.000001021 -0.006446300 18 1 0.000049247 -0.000075227 0.001313978 19 1 0.000049232 0.000075248 0.001314041 ------------------------------------------------------------------- Cartesian Forces: Max 0.008129666 RMS 0.002481058 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 = 0.000000052 at pt 73 Maximum DWI gradient std dev = 0.005013779 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 5.37150 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695111 0.712384 -0.545146 2 6 0 -0.695104 -0.712395 -0.545135 3 6 0 -1.817799 -1.414429 -0.117415 4 6 0 -2.915792 -0.698130 0.384171 5 6 0 -2.915800 0.698099 0.384162 6 6 0 -1.817817 1.414407 -0.117433 7 6 0 0.680994 1.275058 -0.712390 8 6 0 0.681005 -1.275060 -0.712363 9 1 0 -1.825090 -2.502373 -0.115454 10 1 0 -3.766759 -1.241389 0.793896 11 1 0 -3.766774 1.241351 0.793882 12 1 0 -1.825124 2.502351 -0.115485 13 1 0 0.985985 1.355622 -1.772464 14 1 0 0.986003 -1.355642 -1.772434 15 16 0 1.621629 0.000011 0.157552 16 8 0 1.351782 0.000049 1.577859 17 8 0 3.011067 -0.000015 -0.228424 18 1 0 0.793135 2.295854 -0.316344 19 1 0 0.793154 -2.295849 -0.316300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424780 0.000000 3 C 2.442687 1.391489 0.000000 4 C 2.790090 2.407336 1.403660 0.000000 5 C 2.407338 2.790086 2.433097 1.396229 0.000000 6 C 1.391489 2.442684 2.828836 2.433099 1.403660 7 C 1.496075 2.423137 3.719046 4.246503 3.804240 8 C 2.423137 1.496073 2.572433 3.804233 4.246497 9 H 3.434553 2.159980 1.087970 2.166691 3.417936 10 H 3.878825 3.392330 2.158442 1.089564 2.157226 11 H 3.392331 3.878820 3.417914 2.157226 1.089564 12 H 2.159981 3.434551 3.916788 3.417937 2.166691 13 H 2.178566 2.934126 4.274761 4.908446 4.506363 14 H 2.934129 2.178566 3.256356 4.506359 4.908444 15 S 2.523598 2.523597 3.729063 4.596405 4.596405 16 O 3.033867 3.033880 3.862765 4.486038 4.486028 17 O 3.787292 3.787280 5.032975 5.999191 5.999198 18 H 2.185087 3.364040 4.541228 4.817759 4.098747 19 H 3.364041 2.185087 2.762885 4.098737 4.817750 6 7 8 9 10 6 C 0.000000 7 C 2.572441 0.000000 8 C 3.719044 2.550118 0.000000 9 H 3.916788 4.572284 2.853614 0.000000 10 H 3.417915 5.327655 4.696015 2.487384 0.000000 11 H 2.158443 4.696023 5.327648 4.314221 2.482740 12 H 1.087970 2.853625 4.572284 5.004725 4.314222 13 H 3.256362 1.106014 2.852599 5.052916 5.993267 14 H 4.274764 2.852596 1.106015 3.458731 5.402578 15 S 3.729065 1.807578 1.807576 4.268059 5.566033 16 O 3.862744 2.705706 2.705728 4.384284 5.324963 17 O 5.032994 2.699865 2.699837 5.446372 6.965994 18 H 2.762894 1.100660 3.594556 5.469776 5.876849 19 H 4.541225 3.594557 1.100660 2.634045 4.810117 11 12 13 14 15 11 H 0.000000 12 H 2.487382 0.000000 13 H 5.402583 3.458743 0.000000 14 H 5.993266 5.052922 2.711264 0.000000 15 S 5.566033 4.268063 2.442681 2.442675 0.000000 16 O 5.324948 4.384252 3.632637 3.632652 1.445714 17 O 6.966005 5.446406 2.884921 2.884887 1.442053 18 H 4.810129 2.634058 1.743993 3.935838 2.486338 19 H 5.876839 5.469775 3.935841 1.743992 2.486338 16 17 18 19 16 O 0.000000 17 O 2.452730 0.000000 18 H 3.028335 3.193426 0.000000 19 H 3.028375 3.193386 4.591703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680238 0.7482590 0.6793463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7783701267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000193 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813933144462E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001567143 0.000130365 0.004700283 2 6 0.001566942 -0.000130737 0.004700346 3 6 0.000197201 -0.000193213 0.000147393 4 6 -0.001254458 0.000041815 -0.003347754 5 6 -0.001254235 -0.000041518 -0.003347884 6 6 0.000197681 0.000193152 0.000147274 7 6 0.000657854 0.002693837 0.005441119 8 6 0.000657747 -0.002694084 0.005441392 9 1 -0.000022610 -0.000012963 -0.000078839 10 1 -0.000221220 0.000012754 -0.000536900 11 1 -0.000221188 -0.000012705 -0.000536926 12 1 -0.000022539 0.000012956 -0.000078858 13 1 -0.000144678 0.000938398 0.000556527 14 1 -0.000144687 -0.000938450 0.000556575 15 16 0.001118189 0.000000242 -0.006090103 16 8 -0.002100842 -0.000000867 -0.003628537 17 8 -0.000559914 0.000000998 -0.006221814 18 1 -0.000008191 -0.000066986 0.001088322 19 1 -0.000008195 0.000067006 0.001088384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221814 RMS 0.002093940 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005768116 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.61554 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691801 0.712613 -0.534539 2 6 0 -0.691794 -0.712625 -0.534528 3 6 0 -1.817573 -1.414824 -0.116884 4 6 0 -2.919155 -0.698013 0.376155 5 6 0 -2.919162 0.697982 0.376146 6 6 0 -1.817589 1.414801 -0.116903 7 6 0 0.682148 1.280962 -0.700042 8 6 0 0.682159 -1.280965 -0.700014 9 1 0 -1.825739 -2.502749 -0.116949 10 1 0 -3.773671 -1.241173 0.778599 11 1 0 -3.773685 1.241137 0.778585 12 1 0 -1.825772 2.502726 -0.116981 13 1 0 0.982419 1.380474 -1.759542 14 1 0 0.982437 -1.380494 -1.759511 15 16 0 1.623040 0.000011 0.152728 16 8 0 1.349101 0.000048 1.572150 17 8 0 3.010401 -0.000013 -0.239519 18 1 0 0.792611 2.295820 -0.286818 19 1 0 0.792631 -2.295815 -0.286772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425238 0.000000 3 C 2.442905 1.391003 0.000000 4 C 2.789325 2.406386 1.403705 0.000000 5 C 2.406388 2.789321 2.433213 1.395995 0.000000 6 C 1.391003 2.442902 2.829625 2.433215 1.403706 7 C 1.496044 2.426829 3.722357 4.247814 3.803615 8 C 2.426829 1.496042 2.570334 3.803608 4.247808 9 H 3.434931 2.159803 1.087956 2.166975 3.418098 10 H 3.878084 3.391406 2.158325 1.089579 2.156960 11 H 3.391407 3.878080 3.417948 2.156959 1.089579 12 H 2.159803 3.434929 3.917559 3.418099 2.166975 13 H 2.179376 2.946983 4.283920 4.909540 4.499922 14 H 2.946986 2.179376 3.246453 4.499919 4.909539 15 S 2.517663 2.517662 3.729914 4.600944 4.600943 16 O 3.018471 3.018484 3.857787 4.487282 4.487272 17 O 3.781689 3.781678 5.032500 6.002157 6.002163 18 H 2.184351 3.363861 4.539913 4.814538 4.095103 19 H 3.363861 2.184351 2.760103 4.095094 4.814529 6 7 8 9 10 6 C 0.000000 7 C 2.570341 0.000000 8 C 3.722354 2.561927 0.000000 9 H 3.917559 4.576676 2.849961 0.000000 10 H 3.417950 5.329341 4.694923 2.487573 0.000000 11 H 2.158325 4.694931 5.329334 4.314296 2.482310 12 H 1.087956 2.849970 4.576676 5.005475 4.314297 13 H 3.246458 1.105715 2.880279 5.065894 5.994630 14 H 4.283922 2.880277 1.105715 3.441412 5.392771 15 S 3.729915 1.803699 1.803697 4.269732 5.572857 16 O 3.857766 2.692290 2.692310 4.381399 5.330398 17 O 5.032517 2.696987 2.696961 5.446739 6.971418 18 H 2.760111 1.101314 3.602266 5.469084 5.873361 19 H 4.539909 3.602267 1.101314 2.632019 4.806079 11 12 13 14 15 11 H 0.000000 12 H 2.487571 0.000000 13 H 5.392776 3.441423 0.000000 14 H 5.994629 5.065900 2.760968 0.000000 15 S 5.572856 4.269734 2.443942 2.443936 0.000000 16 O 5.330383 4.381367 3.624942 3.624956 1.445614 17 O 6.971428 5.446768 2.885988 2.885956 1.441745 18 H 4.806090 2.632030 1.744363 3.964864 2.480636 19 H 5.873351 5.469082 3.964867 1.744362 2.480636 16 17 18 19 16 O 0.000000 17 O 2.458061 0.000000 18 H 3.005996 3.192441 0.000000 19 H 3.006033 3.192404 4.591635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762810 0.7491817 0.6784576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8733591250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 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) = -0.824701719374E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 0.001140629 0.000096880 0.004014963 2 6 0.001140499 -0.000097190 0.004015058 3 6 -0.000007571 -0.000101744 0.000274990 4 6 -0.001465618 0.000027662 -0.003213141 5 6 -0.001465439 -0.000027379 -0.003213231 6 6 -0.000007193 0.000101726 0.000274871 7 6 0.000355545 0.002249065 0.004613575 8 6 0.000355528 -0.002249286 0.004613885 9 1 -0.000020921 -0.000006617 -0.000028040 10 1 -0.000229424 0.000011583 -0.000522807 11 1 -0.000229397 -0.000011538 -0.000522824 12 1 -0.000020862 0.000006616 -0.000028058 13 1 -0.000141052 0.000767092 0.000490123 14 1 -0.000141056 -0.000767139 0.000490169 15 16 0.001863681 0.000000100 -0.004563535 16 8 -0.000850197 -0.000000801 -0.002627099 17 8 -0.000218264 0.000000955 -0.005857905 18 1 -0.000029444 -0.000069475 0.000894475 19 1 -0.000029443 0.000069491 0.000894531 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857905 RMS 0.001792640 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006344881 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.85957 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689075 0.712798 -0.524029 2 6 0 -0.689068 -0.712811 -0.524018 3 6 0 -1.817852 -1.415067 -0.116014 4 6 0 -2.923569 -0.697907 0.367261 5 6 0 -2.923576 0.697877 0.367252 6 6 0 -1.817868 1.415044 -0.116033 7 6 0 0.682813 1.286476 -0.687863 8 6 0 0.682824 -1.286480 -0.687834 9 1 0 -1.826488 -2.502983 -0.117214 10 1 0 -3.781936 -1.241009 0.761532 11 1 0 -3.781949 1.240974 0.761518 12 1 0 -1.826519 2.502960 -0.117246 13 1 0 0.978455 1.403726 -1.746544 14 1 0 0.978473 -1.403748 -1.746512 15 16 0 1.625243 0.000011 0.148565 16 8 0 1.348645 0.000046 1.567463 17 8 0 3.010172 -0.000011 -0.251514 18 1 0 0.791608 2.295500 -0.258682 19 1 0 0.791628 -2.295495 -0.258634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425609 0.000000 3 C 2.443036 1.390606 0.000000 4 C 2.788808 2.405742 1.403739 0.000000 5 C 2.405743 2.788804 2.433249 1.395784 0.000000 6 C 1.390606 2.443033 2.830111 2.433251 1.403739 7 C 1.496003 2.430237 3.725409 4.249359 3.803388 8 C 2.430236 1.496001 2.568442 3.803382 4.249353 9 H 3.435179 2.159613 1.087951 2.167164 3.418159 10 H 3.877605 3.390791 2.158242 1.089589 2.156738 11 H 3.390792 3.877601 3.417937 2.156737 1.089589 12 H 2.159614 3.435177 3.918037 3.418160 2.167164 13 H 2.180042 2.958874 4.292267 4.910278 4.493574 14 H 2.958876 2.180041 3.236987 4.493571 4.910276 15 S 2.513268 2.513268 3.731937 4.607234 4.607233 16 O 3.005771 3.005783 3.855301 4.492153 4.492143 17 O 3.777141 3.777131 5.032948 6.006598 6.006604 18 H 2.183524 3.363442 4.538496 4.811947 4.092284 19 H 3.363442 2.183524 2.757695 4.092276 4.811938 6 7 8 9 10 6 C 0.000000 7 C 2.568448 0.000000 8 C 3.725406 2.572956 0.000000 9 H 3.918037 4.580636 2.846425 0.000000 10 H 3.417938 5.331314 4.694338 2.487679 0.000000 11 H 2.158242 4.694344 5.331307 4.314303 2.481984 12 H 1.087951 2.846433 4.580636 5.005943 4.314303 13 H 3.236993 1.105422 2.906109 5.077873 5.995531 14 H 4.292270 2.906107 1.105423 3.425016 5.383146 15 S 3.731936 1.800772 1.800770 4.272009 5.581526 16 O 3.855280 2.680434 2.680453 4.380041 5.339719 17 O 5.032962 2.694819 2.694796 5.447585 6.978471 18 H 2.757702 1.101891 3.609236 5.468078 5.870693 19 H 4.538492 3.609237 1.101890 2.630130 4.803141 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 5.383150 3.425026 0.000000 14 H 5.995530 5.077879 2.807474 0.000000 15 S 5.581525 4.272010 2.445443 2.445438 0.000000 16 O 5.339704 4.380010 3.618010 3.618023 1.445606 17 O 6.978480 5.447611 2.886775 2.886745 1.441559 18 H 4.803150 2.630139 1.744680 3.991616 2.475897 19 H 5.870684 5.468076 3.991618 1.744679 2.475898 16 17 18 19 16 O 0.000000 17 O 2.463604 0.000000 18 H 2.985666 3.192405 0.000000 19 H 2.985700 3.192371 4.590995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842049 0.7495360 0.6772172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9287131405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 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) = -0.834000777358E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 0.000781523 0.000072850 0.003448679 2 6 0.000781448 -0.000073105 0.003448810 3 6 -0.000192031 -0.000035374 0.000335358 4 6 -0.001619933 0.000018161 -0.003077426 5 6 -0.001619791 -0.000017895 -0.003077482 6 6 -0.000191737 0.000035380 0.000335235 7 6 0.000165730 0.001770901 0.003945078 8 6 0.000165757 -0.001771109 0.003945381 9 1 -0.000023139 -0.000002163 0.000008370 10 1 -0.000230100 0.000010417 -0.000502932 11 1 -0.000230076 -0.000010380 -0.000502942 12 1 -0.000023090 0.000002165 0.000008350 13 1 -0.000132168 0.000610233 0.000427481 14 1 -0.000132169 -0.000610278 0.000427527 15 16 0.002232519 0.000000013 -0.003389350 16 8 0.000375779 -0.000000731 -0.001808052 17 8 -0.000040788 0.000000900 -0.005434293 18 1 -0.000033868 -0.000071381 0.000731079 19 1 -0.000033867 0.000071395 0.000731131 ------------------------------------------------------------------- Cartesian Forces: Max 0.005434293 RMS 0.001562856 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006617858 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.10354 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687003 0.712944 -0.513688 2 6 0 -0.686996 -0.712957 -0.513676 3 6 0 -1.818708 -1.415179 -0.114925 4 6 0 -2.928996 -0.697809 0.357563 5 6 0 -2.929003 0.697780 0.357554 6 6 0 -1.818723 1.415156 -0.114944 7 6 0 0.683065 1.291320 -0.675947 8 6 0 0.683076 -1.291324 -0.675917 9 1 0 -1.827470 -2.503097 -0.116428 10 1 0 -3.791395 -1.240905 0.742958 11 1 0 -3.791407 1.240871 0.742943 12 1 0 -1.827499 2.503075 -0.116461 13 1 0 0.974207 1.424684 -1.733707 14 1 0 0.974224 -1.424708 -1.733673 15 16 0 1.628044 0.000011 0.145075 16 8 0 1.350951 0.000045 1.563912 17 8 0 3.010207 -0.000009 -0.264154 18 1 0 0.790411 2.294822 -0.232414 19 1 0 0.790431 -2.294816 -0.232364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425901 0.000000 3 C 2.443087 1.390284 0.000000 4 C 2.788518 2.405379 1.403782 0.000000 5 C 2.405381 2.788515 2.433225 1.395588 0.000000 6 C 1.390284 2.443084 2.830335 2.433226 1.403782 7 C 1.495972 2.433214 3.728103 4.251090 3.803610 8 C 2.433213 1.495971 2.566900 3.803605 4.251084 9 H 3.435317 2.159419 1.087955 2.167278 3.418135 10 H 3.877361 3.390449 2.158200 1.089593 2.156560 11 H 3.390450 3.877358 3.417905 2.156560 1.089593 12 H 2.159419 3.435315 3.918264 3.418136 2.167278 13 H 2.180513 2.969441 4.299494 4.910537 4.487405 14 H 2.969444 2.180513 3.228144 4.487402 4.910536 15 S 2.510315 2.510316 3.735031 4.615053 4.615052 16 O 2.996314 2.996326 3.855916 4.501136 4.501126 17 O 3.773583 3.773575 5.034223 6.012287 6.012291 18 H 2.182706 3.362822 4.537115 4.810187 4.090556 19 H 3.362822 2.182705 2.755932 4.090548 4.810178 6 7 8 9 10 6 C 0.000000 7 C 2.566906 0.000000 8 C 3.728100 2.582645 0.000000 9 H 3.918264 4.584044 2.843284 0.000000 10 H 3.417907 5.333502 4.694320 2.487704 0.000000 11 H 2.158200 4.694326 5.333496 4.314263 2.481776 12 H 1.087955 2.843291 4.584042 5.006172 4.314264 13 H 3.228148 1.105172 2.929228 5.088462 5.995847 14 H 4.299497 2.929226 1.105173 3.409971 5.373882 15 S 3.735030 1.798484 1.798482 4.274870 5.591748 16 O 3.855896 2.670287 2.670304 4.380824 5.353283 17 O 5.034236 2.693083 2.693062 5.448889 6.986836 18 H 2.755938 1.102388 3.615060 5.466880 5.869042 19 H 4.537110 3.615061 1.102388 2.628731 4.801573 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 5.373886 3.409980 0.000000 14 H 5.995847 5.088468 2.849391 0.000000 15 S 5.591746 4.274869 2.446839 2.446834 0.000000 16 O 5.353268 4.380794 3.611900 3.611912 1.445641 17 O 6.986844 5.448912 2.886977 2.886949 1.441473 18 H 4.801582 2.628739 1.744936 4.015279 2.471899 19 H 5.869032 5.466877 4.015281 1.744935 2.471899 16 17 18 19 16 O 0.000000 17 O 2.468797 0.000000 18 H 2.967658 3.192922 0.000000 19 H 2.967688 3.192891 4.589637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918613 0.7493130 0.6756554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9469075205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 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) = -0.842156403371E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 0.000493420 0.000054933 0.002998051 2 6 0.000493383 -0.000055141 0.002998174 3 6 -0.000348083 0.000008006 0.000342927 4 6 -0.001710653 0.000011001 -0.002944125 5 6 -0.001710538 -0.000010768 -0.002944163 6 6 -0.000347859 -0.000007979 0.000342787 7 6 0.000032057 0.001346577 0.003403619 8 6 0.000032096 -0.001346777 0.003403894 9 1 -0.000028306 0.000000910 0.000029563 10 1 -0.000225208 0.000009604 -0.000480634 11 1 -0.000225190 -0.000009571 -0.000480639 12 1 -0.000028266 -0.000000907 0.000029544 13 1 -0.000121924 0.000477389 0.000369045 14 1 -0.000121926 -0.000477431 0.000369087 15 16 0.002376207 -0.000000025 -0.002475207 16 8 0.001476606 -0.000000660 -0.001143045 17 8 0.000028949 0.000000828 -0.005014397 18 1 -0.000032382 -0.000068486 0.000597735 19 1 -0.000032382 0.000068499 0.000597783 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014397 RMS 0.001397946 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006473001 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.34747 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685595 0.713052 -0.503601 2 6 0 -0.685588 -0.713067 -0.503589 3 6 0 -1.820150 -1.415191 -0.113762 4 6 0 -2.935262 -0.697719 0.347238 5 6 0 -2.935269 0.697691 0.347229 6 6 0 -1.820165 1.415169 -0.113781 7 6 0 0.682940 1.295378 -0.664435 8 6 0 0.682951 -1.295382 -0.664404 9 1 0 -1.828801 -2.503122 -0.114942 10 1 0 -3.801752 -1.240852 0.723292 11 1 0 -3.801763 1.240820 0.723277 12 1 0 -1.828828 2.503100 -0.114976 13 1 0 0.969767 1.442945 -1.721290 14 1 0 0.969785 -1.442971 -1.721255 15 16 0 1.631255 0.000011 0.142271 16 8 0 1.356224 0.000043 1.561558 17 8 0 3.010348 -0.000007 -0.277158 18 1 0 0.789146 2.293842 -0.208392 19 1 0 0.789166 -2.293836 -0.208341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426119 0.000000 3 C 2.443075 1.390027 0.000000 4 C 2.788406 2.405239 1.403838 0.000000 5 C 2.405240 2.788403 2.433161 1.395411 0.000000 6 C 1.390027 2.443072 2.830361 2.433162 1.403838 7 C 1.495947 2.435691 3.730400 4.252917 3.804224 8 C 2.435690 1.495945 2.565751 3.804219 4.252911 9 H 3.435368 2.159232 1.087966 2.167336 3.418052 10 H 3.877299 3.390320 2.158193 1.089594 2.156424 11 H 3.390321 3.877295 3.417868 2.156424 1.089594 12 H 2.159232 3.435367 3.918301 3.418052 2.167336 13 H 2.180764 2.978487 4.305430 4.910245 4.481460 14 H 2.978489 2.180764 3.220023 4.481457 4.910245 15 S 2.508659 2.508660 3.739057 4.624058 4.624057 16 O 2.990366 2.990377 3.859914 4.514233 4.514224 17 O 3.770905 3.770898 5.036185 6.018883 6.018887 18 H 2.181950 3.362065 4.535892 4.809302 4.089949 19 H 3.362065 2.181950 2.754904 4.089942 4.809294 6 7 8 9 10 6 C 0.000000 7 C 2.565755 0.000000 8 C 3.730397 2.590760 0.000000 9 H 3.918301 4.586871 2.840676 0.000000 10 H 3.417869 5.335795 4.694809 2.487669 0.000000 11 H 2.158193 4.694814 5.335789 4.314197 2.481672 12 H 1.087966 2.840682 4.586870 5.006222 4.314197 13 H 3.220027 1.104984 2.949188 5.097429 5.995510 14 H 4.305433 2.949186 1.104984 3.396505 5.365094 15 S 3.739055 1.796678 1.796677 4.278296 5.603114 16 O 3.859895 2.662001 2.662016 4.384161 5.370961 17 O 5.036196 2.691623 2.691604 5.450620 6.996092 18 H 2.754909 1.102808 3.619635 5.465643 5.868428 19 H 4.535887 3.619636 1.102808 2.627980 4.801379 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 5.365097 3.396515 0.000000 14 H 5.995510 5.097435 2.885915 0.000000 15 S 5.603112 4.278295 2.447955 2.447951 0.000000 16 O 5.370948 4.384132 3.606716 3.606727 1.445689 17 O 6.996098 5.450640 2.886450 2.886426 1.441464 18 H 4.801387 2.627985 1.745139 4.035486 2.468557 19 H 5.868419 5.465639 4.035488 1.745138 2.468557 16 17 18 19 16 O 0.000000 17 O 2.473258 0.000000 18 H 2.952256 3.193777 0.000000 19 H 2.952283 3.193750 4.587679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991642 0.7485521 0.6738278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309217080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000377 0.000000 0.000411 Rot= 1.000000 0.000000 0.000142 0.000000 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) = -0.849477237404E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272341 0.000040951 0.002648175 2 6 0.000272318 -0.000041120 0.002648294 3 6 -0.000471876 0.000033120 0.000313627 4 6 -0.001744857 0.000005308 -0.002815377 5 6 -0.001744771 -0.000005105 -0.002815410 6 6 -0.000471701 -0.000033089 0.000313482 7 6 -0.000067644 0.001006113 0.002977423 8 6 -0.000067600 -0.001006296 0.002977662 9 1 -0.000034839 0.000002905 0.000038192 10 1 -0.000216849 0.000009067 -0.000457666 11 1 -0.000216835 -0.000009040 -0.000457669 12 1 -0.000034808 -0.000002902 0.000038168 13 1 -0.000112065 0.000371956 0.000317425 14 1 -0.000112066 -0.000371994 0.000317463 15 16 0.002393093 -0.000000040 -0.001768473 16 8 0.002385549 -0.000000588 -0.000622677 17 8 0.000032204 0.000000745 -0.004639782 18 1 -0.000029797 -0.000061612 0.000493550 19 1 -0.000029798 0.000061622 0.000493593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639782 RMS 0.001287656 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005936812 at pt 47 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.59143 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684800 0.713126 -0.493849 2 6 0 -0.684794 -0.713141 -0.493837 3 6 0 -1.822125 -1.415139 -0.112663 4 6 0 -2.942113 -0.697641 0.336521 5 6 0 -2.942119 0.697613 0.336512 6 6 0 -1.822139 1.415117 -0.112683 7 6 0 0.682476 1.298663 -0.653414 8 6 0 0.682487 -1.298669 -0.653382 9 1 0 -1.830537 -2.503086 -0.113149 10 1 0 -3.812640 -1.240838 0.703025 11 1 0 -3.812651 1.240807 0.703009 12 1 0 -1.830563 2.503064 -0.113184 13 1 0 0.965233 1.458490 -1.709458 14 1 0 0.965251 -1.458518 -1.709422 15 16 0 1.634705 0.000011 0.140124 16 8 0 1.364281 0.000041 1.560337 17 8 0 3.010462 -0.000005 -0.290278 18 1 0 0.787855 2.292663 -0.186710 19 1 0 0.787875 -2.292658 -0.186656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426267 0.000000 3 C 2.443015 1.389826 0.000000 4 C 2.788411 2.405249 1.403902 0.000000 5 C 2.405250 2.788408 2.433077 1.395253 0.000000 6 C 1.389826 2.443013 2.830256 2.433078 1.403903 7 C 1.495914 2.437673 3.732313 4.254744 3.805115 8 C 2.437672 1.495913 2.564961 3.805111 4.254739 9 H 3.435356 2.159063 1.087980 2.167357 3.417935 10 H 3.877353 3.390334 2.158212 1.089590 2.156324 11 H 3.390335 3.877350 3.417830 2.156323 1.089590 12 H 2.159063 3.435354 3.918212 3.417936 2.167357 13 H 2.180798 2.986018 4.310088 4.909407 4.475748 14 H 2.986021 2.180798 3.212629 4.475746 4.909407 15 S 2.508100 2.508101 3.743825 4.633848 4.633847 16 O 2.987793 2.987803 3.867150 4.530951 4.530942 17 O 3.768947 3.768941 5.038655 6.026003 6.026006 18 H 2.181281 3.361232 4.534896 4.809194 4.090312 19 H 3.361232 2.181281 2.754562 4.090306 4.809187 6 7 8 9 10 6 C 0.000000 7 C 2.564965 0.000000 8 C 3.732310 2.597332 0.000000 9 H 3.918212 4.589163 2.838620 0.000000 10 H 3.417831 5.338077 4.695674 2.487598 0.000000 11 H 2.158212 4.695679 5.338071 4.314119 2.481645 12 H 1.087980 2.838625 4.589162 5.006150 4.314120 13 H 3.212633 1.104864 2.966002 5.104764 5.994541 14 H 4.310092 2.966001 1.104864 3.384618 5.356820 15 S 3.743823 1.795256 1.795255 4.282236 5.615170 16 O 3.867132 2.655555 2.655569 4.390110 5.392150 17 O 5.038665 2.690340 2.690323 5.452711 7.005786 18 H 2.754567 1.103156 3.623059 5.464486 5.868715 19 H 4.534891 3.623059 1.103156 2.627882 4.802353 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 5.356824 3.384627 0.000000 14 H 5.994541 5.104770 2.917008 0.000000 15 S 5.615168 4.282234 2.448737 2.448733 0.000000 16 O 5.392137 4.390082 3.602482 3.602491 1.445730 17 O 7.005791 5.452728 2.885177 2.885155 1.441510 18 H 4.802360 2.627887 1.745299 4.052343 2.465813 19 H 5.868707 5.464482 4.052344 1.745298 2.465813 16 17 18 19 16 O 0.000000 17 O 2.476830 0.000000 18 H 2.939482 3.194845 0.000000 19 H 2.939506 3.194822 4.585321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060096 0.7473408 0.6718082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8857529913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 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) = -0.856219405474E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 0.000109312 0.000029907 0.002378928 2 6 0.000109299 -0.000030045 0.002379035 3 6 -0.000563487 0.000045774 0.000263030 4 6 -0.001736640 0.000001015 -0.002693001 5 6 -0.001736575 -0.000000844 -0.002693036 6 6 -0.000563353 -0.000045741 0.000262881 7 6 -0.000141333 0.000749927 0.002654504 8 6 -0.000141293 -0.000750087 0.002654705 9 1 -0.000041257 0.000004031 0.000038353 10 1 -0.000206838 0.000008605 -0.000434987 11 1 -0.000206827 -0.000008584 -0.000434990 12 1 -0.000041232 -0.000004028 0.000038329 13 1 -0.000103206 0.000292674 0.000275238 14 1 -0.000103208 -0.000292707 0.000275270 15 16 0.002344429 -0.000000043 -0.001230966 16 8 0.003079739 -0.000000518 -0.000236060 17 8 -0.000001964 0.000000656 -0.004328436 18 1 -0.000027782 -0.000053570 0.000415583 19 1 -0.000027783 0.000053578 0.000415619 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328436 RMS 0.001216641 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005227071 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83546 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684522 0.713169 -0.484469 2 6 0 -0.684516 -0.713184 -0.484456 3 6 0 -1.824537 -1.415048 -0.111726 4 6 0 -2.949296 -0.697573 0.325624 5 6 0 -2.949302 0.697546 0.325614 6 6 0 -1.824550 1.415026 -0.111747 7 6 0 0.681731 1.301283 -0.642878 8 6 0 0.681743 -1.301289 -0.642845 9 1 0 -1.832668 -2.503013 -0.111368 10 1 0 -3.823726 -1.240849 0.682581 11 1 0 -3.823736 1.240819 0.682565 12 1 0 -1.832692 2.502991 -0.111404 13 1 0 0.960690 1.471639 -1.698228 14 1 0 0.960708 -1.471668 -1.698190 15 16 0 1.638265 0.000011 0.138557 16 8 0 1.374673 0.000040 1.560078 17 8 0 3.010455 -0.000003 -0.303356 18 1 0 0.786539 2.291371 -0.167137 19 1 0 0.786559 -2.291365 -0.167081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426353 0.000000 3 C 2.442925 1.389673 0.000000 4 C 2.788484 2.405349 1.403969 0.000000 5 C 2.405349 2.788482 2.432985 1.395119 0.000000 6 C 1.389673 2.442923 2.830075 2.432986 1.403969 7 C 1.495868 2.439223 3.733893 4.256498 3.806163 8 C 2.439222 1.495866 2.564463 3.806159 4.256494 9 H 3.435297 2.158920 1.087995 2.167356 3.417807 10 H 3.877472 3.390434 2.158246 1.089585 2.156251 11 H 3.390435 3.877470 3.417795 2.156250 1.089585 12 H 2.158920 3.435296 3.918048 3.417807 2.167356 13 H 2.180644 2.992223 4.313635 4.908100 4.470256 14 H 2.992226 2.180644 3.205880 4.470255 4.908100 15 S 2.508406 2.508407 3.749138 4.644064 4.644063 16 O 2.988144 2.988153 3.877157 4.550521 4.550513 17 O 3.767529 3.767524 5.041451 6.033312 6.033314 18 H 2.180698 3.360364 4.534130 4.809684 4.091404 19 H 3.360363 2.180697 2.754781 4.091398 4.809677 6 7 8 9 10 6 C 0.000000 7 C 2.564466 0.000000 8 C 3.733891 2.602572 0.000000 9 H 3.918048 4.591010 2.837053 0.000000 10 H 3.417796 5.340264 4.696771 2.487514 0.000000 11 H 2.158246 4.696775 5.340259 4.314042 2.481668 12 H 1.087995 2.837057 4.591009 5.006004 4.314042 13 H 3.205884 1.104809 2.980063 5.110658 5.993036 14 H 4.313638 2.980062 1.104809 3.374111 5.349033 15 S 3.749135 1.794132 1.794131 4.286603 5.627525 16 O 3.877140 2.650739 2.650750 4.398413 5.416009 17 O 5.041458 2.689159 2.689145 5.455067 7.015540 18 H 2.754784 1.103444 3.625533 5.463467 5.869680 19 H 4.534125 3.625534 1.103444 2.628354 4.804189 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 5.349036 3.374119 0.000000 14 H 5.993037 5.110664 2.943308 0.000000 15 S 5.627523 4.286600 2.449199 2.449197 0.000000 16 O 5.415996 4.398387 3.599103 3.599111 1.445753 17 O 7.015544 5.455081 2.883216 2.883197 1.441594 18 H 4.804195 2.628357 1.745430 4.066316 2.463579 19 H 5.869671 5.463463 4.066317 1.745430 2.463579 16 17 18 19 16 O 0.000000 17 O 2.479550 0.000000 18 H 2.929056 3.196053 0.000000 19 H 2.929077 3.196033 4.582737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123515 0.7457892 0.6696697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8177833600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 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) = -0.862565432780E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 -0.000007002 0.000021211 0.002170082 2 6 -0.000007009 -0.000021322 0.002170178 3 6 -0.000626424 0.000051133 0.000204014 4 6 -0.001700245 -0.000002138 -0.002578461 5 6 -0.001700197 0.000002278 -0.002578504 6 6 -0.000626321 -0.000051103 0.000203865 7 6 -0.000193731 0.000565548 0.002417251 8 6 -0.000193697 -0.000565681 0.002417415 9 1 -0.000046648 0.000004541 0.000033842 10 1 -0.000196345 0.000008103 -0.000413262 11 1 -0.000196337 -0.000008085 -0.000413267 12 1 -0.000046629 -0.000004538 0.000033817 13 1 -0.000095472 0.000235447 0.000243263 14 1 -0.000095473 -0.000235475 0.000243289 15 16 0.002265948 -0.000000041 -0.000829556 16 8 0.003573912 -0.000000453 0.000037026 17 8 -0.000054985 0.000000570 -0.004079315 18 1 -0.000026673 -0.000046576 0.000359145 19 1 -0.000026674 0.000046583 0.000359176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079315 RMS 0.001169428 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004585725 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 7.07959 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684649 0.713185 -0.475453 2 6 0 -0.684643 -0.713201 -0.475440 3 6 0 -1.827282 -1.414938 -0.111002 4 6 0 -2.956617 -0.697516 0.314693 5 6 0 -2.956623 0.697490 0.314683 6 6 0 -1.827295 1.414916 -0.111023 7 6 0 0.680768 1.303379 -0.632744 8 6 0 0.680779 -1.303385 -0.632711 9 1 0 -1.835140 -2.502918 -0.109798 10 1 0 -3.834769 -1.240875 0.662242 11 1 0 -3.834779 1.240846 0.662226 12 1 0 -1.835164 2.502896 -0.109835 13 1 0 0.956206 1.482883 -1.687499 14 1 0 0.956224 -1.482914 -1.687461 15 16 0 1.641850 0.000010 0.137470 16 8 0 1.386872 0.000038 1.560563 17 8 0 3.010270 -0.000002 -0.316329 18 1 0 0.785183 2.290016 -0.149252 19 1 0 0.785203 -2.290010 -0.149195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426386 0.000000 3 C 2.442814 1.389559 0.000000 4 C 2.788592 2.405498 1.404032 0.000000 5 C 2.405499 2.788590 2.432893 1.395006 0.000000 6 C 1.389559 2.442813 2.829853 2.432894 1.404032 7 C 1.495805 2.440427 3.735207 4.258143 3.807273 8 C 2.440427 1.495804 2.564176 3.807270 4.258139 9 H 3.435208 2.158802 1.088010 2.167343 3.417677 10 H 3.877623 3.390583 2.158288 1.089578 2.156200 11 H 3.390584 3.877621 3.417764 2.156199 1.089578 12 H 2.158802 3.435207 3.917842 3.417678 2.167343 13 H 2.180343 2.997376 4.316308 4.906435 4.464953 14 H 2.997379 2.180343 3.199649 4.464952 4.906436 15 S 2.509361 2.509362 3.754823 4.654444 4.654442 16 O 2.990843 2.990852 3.889354 4.572163 4.572155 17 O 3.766481 3.766477 5.044414 6.040567 6.040569 18 H 2.180186 3.359479 4.533555 4.810578 4.092980 19 H 3.359478 2.180185 2.755411 4.092975 4.810571 6 7 8 9 10 6 C 0.000000 7 C 2.564179 0.000000 8 C 3.735205 2.606764 0.000000 9 H 3.917842 4.592512 2.835872 0.000000 10 H 3.417765 5.342311 4.697977 2.487431 0.000000 11 H 2.158288 4.697981 5.342307 4.313971 2.481721 12 H 1.088010 2.835875 4.592510 5.005814 4.313971 13 H 3.199653 1.104807 2.991944 5.115405 5.991126 14 H 4.316312 2.991944 1.104807 3.364691 5.341657 15 S 3.754820 1.793231 1.793231 4.291300 5.639906 16 O 3.889338 2.647240 2.647250 4.408658 5.441727 17 O 5.044420 2.688029 2.688016 5.457586 7.025093 18 H 2.755414 1.103684 3.627280 5.462588 5.871088 19 H 4.533550 3.627281 1.103684 2.629274 4.806585 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341660 3.364699 0.000000 14 H 5.991127 5.115411 2.965797 0.000000 15 S 5.639904 4.291297 2.449394 2.449392 0.000000 16 O 5.441715 4.408634 3.596417 3.596424 1.445756 17 O 7.025096 5.457597 2.880665 2.880648 1.441702 18 H 4.806590 2.629276 1.745542 4.078031 2.461750 19 H 5.871080 5.462584 4.078032 1.745541 2.461750 16 17 18 19 16 O 0.000000 17 O 2.481561 0.000000 18 H 2.920530 3.197359 0.000000 19 H 2.920548 3.197342 4.580025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182061 0.7440018 0.6674702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7332922939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 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) = -0.868629107487E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 -0.000087935 0.000014478 0.002004885 2 6 -0.000087938 -0.000014565 0.002004971 3 6 -0.000665828 0.000052796 0.000145165 4 6 -0.001646768 -0.000004419 -0.002472422 5 6 -0.001646736 0.000004532 -0.002472471 6 6 -0.000665750 -0.000052771 0.000145015 7 6 -0.000229333 0.000436805 0.002245668 8 6 -0.000229301 -0.000436913 0.002245799 9 1 -0.000050667 0.000004685 0.000027350 10 1 -0.000185904 0.000007564 -0.000392950 11 1 -0.000185898 -0.000007551 -0.000392956 12 1 -0.000050652 -0.000004683 0.000027326 13 1 -0.000088733 0.000195309 0.000220353 14 1 -0.000088736 -0.000195332 0.000220374 15 16 0.002176115 -0.000000037 -0.000533986 16 8 0.003902807 -0.000000393 0.000220948 17 8 -0.000116080 0.000000487 -0.003881441 18 1 -0.000026332 -0.000041443 0.000319174 19 1 -0.000026332 0.000041450 0.000319199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902807 RMS 0.001134588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004118382 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32378 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685082 0.713180 -0.466767 2 6 0 -0.685075 -0.713196 -0.466753 3 6 0 -1.830268 -1.414816 -0.110502 4 6 0 -2.963947 -0.697470 0.303809 5 6 0 -2.963952 0.697444 0.303799 6 6 0 -1.830281 1.414794 -0.110525 7 6 0 0.679641 1.305088 -0.622901 8 6 0 0.679653 -1.305095 -0.622867 9 1 0 -1.837887 -2.502811 -0.108531 10 1 0 -3.845629 -1.240910 0.642151 11 1 0 -3.845638 1.240882 0.642134 12 1 0 -1.837910 2.502789 -0.108569 13 1 0 0.951822 1.492726 -1.677127 14 1 0 0.951840 -1.492758 -1.677087 15 16 0 1.645412 0.000010 0.136760 16 8 0 1.400411 0.000037 1.561590 17 8 0 3.009873 0.000000 -0.329192 18 1 0 0.783772 2.288618 -0.132596 19 1 0 0.783792 -2.288611 -0.132537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442692 1.389479 0.000000 4 C 2.788718 2.405674 1.404089 0.000000 5 C 2.405675 2.788716 2.432802 1.394914 0.000000 6 C 1.389479 2.442690 2.829610 2.432803 1.404089 7 C 1.495728 2.441374 3.736318 4.259667 3.808383 8 C 2.441373 1.495727 2.564032 3.808380 4.259664 9 H 3.435097 2.158708 1.088024 2.167323 3.417553 10 H 3.877786 3.390759 2.158334 1.089571 2.156166 11 H 3.390759 3.877784 3.417734 2.156166 1.089571 12 H 2.158708 3.435096 3.917613 3.417553 2.167323 13 H 2.179935 3.001755 4.318349 4.904520 4.459802 14 H 3.001758 2.179935 3.193805 4.459801 4.904521 15 S 2.510788 2.510789 3.760748 4.664823 4.664821 16 O 2.995344 2.995352 3.903202 4.595231 4.595224 17 O 3.765667 3.765663 5.047425 6.047618 6.047619 18 H 2.179726 3.358580 4.533113 4.811712 4.094840 19 H 3.358579 2.179726 2.756323 4.094835 4.811705 6 7 8 9 10 6 C 0.000000 7 C 2.564034 0.000000 8 C 3.736316 2.610183 0.000000 9 H 3.917613 4.593759 2.834973 0.000000 10 H 3.417735 5.344205 4.699209 2.487356 0.000000 11 H 2.158334 4.699212 5.344201 4.313907 2.481792 12 H 1.088024 2.834976 4.593758 5.005600 4.313907 13 H 3.193809 1.104845 3.002223 5.119306 5.988936 14 H 4.318353 3.002223 1.104846 3.356063 5.334604 15 S 3.760745 1.792492 1.792491 4.296237 5.652153 16 O 3.903188 2.644744 2.644753 4.420421 5.468661 17 O 5.047430 2.686913 2.686903 5.460177 7.034293 18 H 2.756325 1.103890 3.628495 5.461819 5.872747 19 H 4.533109 3.628496 1.103890 2.630525 4.809299 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334607 3.356070 0.000000 14 H 5.988938 5.119312 2.985484 0.000000 15 S 5.652150 4.296234 2.449378 2.449376 0.000000 16 O 5.468649 4.420399 3.594251 3.594257 1.445741 17 O 7.034295 5.460186 2.877626 2.877612 1.441828 18 H 4.809304 2.630526 1.745640 4.088093 2.460223 19 H 5.872739 5.461814 4.088093 1.745640 2.460224 16 17 18 19 16 O 0.000000 17 O 2.483028 0.000000 18 H 2.913436 3.198741 0.000000 19 H 2.913451 3.198727 4.577229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236248 0.7420623 0.6652498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6375056427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 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) = -0.874474960596E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 -0.000143129 0.000009347 0.001870897 2 6 -0.000143130 -0.000009415 0.001870973 3 6 -0.000686978 0.000052810 0.000091160 4 6 -0.001583750 -0.000006096 -0.002374769 5 6 -0.001583730 0.000006184 -0.002374826 6 6 -0.000686920 -0.000052789 0.000091013 7 6 -0.000252325 0.000348655 0.002121547 8 6 -0.000252298 -0.000348737 0.002121648 9 1 -0.000053330 0.000004655 0.000020477 10 1 -0.000175720 0.000007039 -0.000374262 11 1 -0.000175716 -0.000007028 -0.000374269 12 1 -0.000053318 -0.000004653 0.000020453 13 1 -0.000082800 0.000167684 0.000204477 14 1 -0.000082802 -0.000167702 0.000204494 15 16 0.002083497 -0.000000033 -0.000318403 16 8 0.004104963 -0.000000338 0.000338530 17 8 -0.000179513 0.000000411 -0.003721537 18 1 -0.000026500 -0.000038059 0.000291188 19 1 -0.000026500 0.000038064 0.000291208 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104963 RMS 0.001105349 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003815604 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.56802 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685738 0.713158 -0.458365 2 6 0 -0.685732 -0.713174 -0.458351 3 6 0 -1.833420 -1.414688 -0.110219 4 6 0 -2.971208 -0.697432 0.293006 5 6 0 -2.971213 0.697407 0.292996 6 6 0 -1.833433 1.414666 -0.110242 7 6 0 0.678396 1.306526 -0.613242 8 6 0 0.678408 -1.306533 -0.613208 9 1 0 -1.840842 -2.502696 -0.107591 10 1 0 -3.856230 -1.240951 0.622359 11 1 0 -3.856239 1.240923 0.622343 12 1 0 -1.840864 2.502674 -0.107632 13 1 0 0.947559 1.501600 -1.666965 14 1 0 0.947577 -1.501633 -1.666925 15 16 0 1.648926 0.000010 0.136341 16 8 0 1.414920 0.000036 1.562989 17 8 0 3.009250 0.000001 -0.341968 18 1 0 0.782294 2.287181 -0.116764 19 1 0 0.782314 -2.287174 -0.116704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442561 1.389426 0.000000 4 C 2.788851 2.405864 1.404139 0.000000 5 C 2.405865 2.788850 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829354 2.432715 1.404139 7 C 1.495639 2.442135 3.737279 4.261073 3.809454 8 C 2.442135 1.495638 2.563976 3.809451 4.261069 9 H 3.434970 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390950 2.158382 1.089564 2.156146 11 H 3.390950 3.877952 3.417705 2.156146 1.089564 12 H 2.158634 3.434969 3.917370 3.417436 2.167298 13 H 2.179453 3.005597 4.319958 4.902445 4.454767 14 H 3.005600 2.179453 3.188234 4.454766 4.902446 15 S 2.512551 2.512552 3.766816 4.675105 4.675103 16 O 3.001197 3.001203 3.918263 4.619246 4.619239 17 O 3.764980 3.764977 5.050397 6.054377 6.054378 18 H 2.179303 3.357665 4.532751 4.812962 4.096840 19 H 3.357663 2.179302 2.757415 4.096836 4.812956 6 7 8 9 10 6 C 0.000000 7 C 2.563978 0.000000 8 C 3.737277 2.613059 0.000000 9 H 3.917370 4.594824 2.834267 0.000000 10 H 3.417706 5.345950 4.700411 2.487291 0.000000 11 H 2.158382 4.700414 5.345946 4.313851 2.481874 12 H 1.088037 2.834270 4.594823 5.005370 4.313851 13 H 3.188238 1.104914 3.011388 5.122618 5.986567 14 H 4.319962 3.011389 1.104914 3.347973 5.327789 15 S 3.766813 1.791867 1.791867 4.301339 5.664180 16 O 3.918249 2.642985 2.642992 4.433338 5.496349 17 O 5.050401 2.685792 2.685783 5.462766 7.043060 18 H 2.757417 1.104070 3.629329 5.461121 5.874514 19 H 4.532747 3.629329 1.104070 2.632010 4.812160 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327792 3.347981 0.000000 14 H 5.986569 5.122624 3.003233 0.000000 15 S 5.664178 4.301335 2.449204 2.449202 0.000000 16 O 5.496338 4.433317 3.592454 3.592459 1.445712 17 O 7.043062 5.462773 2.874193 2.874180 1.441964 18 H 4.812164 2.632011 1.745730 4.097002 2.458915 19 H 5.874507 5.461117 4.097002 1.745729 2.458915 16 17 18 19 16 O 0.000000 17 O 2.484100 0.000000 18 H 2.907373 3.200194 0.000000 19 H 2.907386 3.200181 4.574355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286680 0.7400324 0.6630342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5343779676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 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) = -0.880137901183E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 -0.000180006 0.000005493 0.001759381 2 6 -0.000180005 -0.000005544 0.001759448 3 6 -0.000694446 0.000052173 0.000043971 4 6 -0.001516025 -0.000007336 -0.002284872 5 6 -0.001516014 0.000007403 -0.002284932 6 6 -0.000694407 -0.000052155 0.000043827 7 6 -0.000266209 0.000288993 0.002030308 8 6 -0.000266185 -0.000289052 0.002030384 9 1 -0.000054816 0.000004554 0.000014044 10 1 -0.000165871 0.000006562 -0.000357198 11 1 -0.000165868 -0.000006555 -0.000357207 12 1 -0.000054807 -0.000004552 0.000014022 13 1 -0.000077512 0.000148896 0.000193627 14 1 -0.000077514 -0.000148910 0.000193640 15 16 0.001991702 -0.000000028 -0.000162049 16 8 0.004214129 -0.000000290 0.000408339 17 8 -0.000242267 0.000000344 -0.003587990 18 1 -0.000026939 -0.000036008 0.000271623 19 1 -0.000026938 0.000036013 0.000271637 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214129 RMS 0.001078272 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003631239 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.81229 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686558 0.713122 -0.450202 2 6 0 -0.686552 -0.713138 -0.450188 3 6 0 -1.836682 -1.414555 -0.110134 4 6 0 -2.978355 -0.697402 0.282291 5 6 0 -2.978360 0.697377 0.282281 6 6 0 -1.836694 1.414534 -0.110157 7 6 0 0.677064 1.307778 -0.603680 8 6 0 0.677077 -1.307786 -0.603646 9 1 0 -1.843946 -2.502575 -0.106968 10 1 0 -3.866540 -1.240995 0.602869 11 1 0 -3.866550 1.240967 0.602851 12 1 0 -1.843969 2.502554 -0.107009 13 1 0 0.943425 1.509840 -1.656892 14 1 0 0.943443 -1.509874 -1.656852 15 16 0 1.652381 0.000010 0.136144 16 8 0 1.430127 0.000035 1.564631 17 8 0 3.008391 0.000002 -0.354684 18 1 0 0.780741 2.285701 -0.101438 19 1 0 0.780761 -2.285694 -0.101378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442425 1.389397 0.000000 4 C 2.788988 2.406062 1.404180 0.000000 5 C 2.406062 2.788987 2.432627 1.394779 0.000000 6 C 1.389397 2.442424 2.829089 2.432628 1.404180 7 C 1.495540 2.442767 3.738129 4.262369 3.810466 8 C 2.442767 1.495539 2.563969 3.810463 4.262366 9 H 3.434831 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391148 2.158430 1.089558 2.156137 11 H 3.391149 3.878119 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917117 3.417324 2.167269 13 H 2.178923 3.009085 4.321290 4.900277 4.449819 14 H 3.009088 2.178923 3.182847 4.449818 4.900278 15 S 2.514551 2.514552 3.772958 4.685238 4.685236 16 O 3.008056 3.008063 3.934202 4.643870 4.643863 17 O 3.764348 3.764345 5.053268 6.060795 6.060796 18 H 2.178901 3.356726 4.532425 4.814245 4.098885 19 H 3.356725 2.178901 2.758617 4.098881 4.814240 6 7 8 9 10 6 C 0.000000 7 C 2.563971 0.000000 8 C 3.738128 2.615564 0.000000 9 H 3.917117 4.595760 2.833684 0.000000 10 H 3.417677 5.347556 4.701552 2.487235 0.000000 11 H 2.158430 4.701554 5.347552 4.313801 2.481962 12 H 1.088049 2.833686 4.595759 5.005129 4.313801 13 H 3.182851 1.105003 3.019816 5.125542 5.984094 14 H 4.321294 3.019816 1.105004 3.340230 5.321144 15 S 3.772955 1.791323 1.791323 4.306546 5.675951 16 O 3.934189 2.641755 2.641762 4.447118 5.524475 17 O 5.053271 2.684653 2.684645 5.465294 7.051359 18 H 2.758619 1.104232 3.629891 5.460458 5.876297 19 H 4.532421 3.629891 1.104232 2.633659 4.815057 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321146 3.340237 0.000000 14 H 5.984096 5.125548 3.019714 0.000000 15 S 5.675948 4.306542 2.448915 2.448913 0.000000 16 O 5.524465 4.447098 3.590906 3.590911 1.445674 17 O 7.051360 5.465300 2.870443 2.870432 1.442108 18 H 4.815061 2.633659 1.745813 4.105139 2.457760 19 H 5.876290 5.460454 4.105139 1.745813 2.457760 16 17 18 19 16 O 0.000000 17 O 2.484893 0.000000 18 H 2.902026 3.201714 0.000000 19 H 2.902037 3.201704 4.571395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333920 0.7379551 0.6608391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4267606173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885636686297E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 -0.000204017 0.000002627 0.001664319 2 6 -0.000204014 -0.000002663 0.001664376 3 6 -0.000691948 0.000051311 0.000004021 4 6 -0.001446564 -0.000008309 -0.002201835 5 6 -0.001446561 0.000008357 -0.002201898 6 6 -0.000691921 -0.000051297 0.000003883 7 6 -0.000273607 0.000248886 0.001961131 8 6 -0.000273587 -0.000248926 0.001961185 9 1 -0.000055349 0.000004439 0.000008387 10 1 -0.000156409 0.000006147 -0.000341657 11 1 -0.000156407 -0.000006142 -0.000341667 12 1 -0.000055343 -0.000004437 0.000008366 13 1 -0.000072743 0.000136160 0.000186200 14 1 -0.000072744 -0.000136170 0.000186210 15 16 0.001902242 -0.000000023 -0.000049087 16 8 0.004256799 -0.000000249 0.000444379 17 8 -0.000302851 0.000000284 -0.003471919 18 1 -0.000027490 -0.000034909 0.000257798 19 1 -0.000027489 0.000034914 0.000257808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256799 RMS 0.001051825 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529275 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05656 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687497 0.713074 -0.442240 2 6 0 -0.687491 -0.713091 -0.442225 3 6 0 -1.840012 -1.414420 -0.110222 4 6 0 -2.985364 -0.697378 0.271661 5 6 0 -2.985370 0.697353 0.271650 6 6 0 -1.840024 1.414399 -0.110246 7 6 0 0.675671 1.308909 -0.594149 8 6 0 0.675683 -1.308916 -0.594115 9 1 0 -1.847154 -2.502451 -0.106631 10 1 0 -3.876551 -1.241041 0.583655 11 1 0 -3.876561 1.241013 0.583637 12 1 0 -1.847176 2.502430 -0.106673 13 1 0 0.939419 1.517691 -1.646818 14 1 0 0.939436 -1.517725 -1.646777 15 16 0 1.655770 0.000010 0.136113 16 8 0 1.445837 0.000034 1.566419 17 8 0 3.007294 0.000003 -0.367364 18 1 0 0.779112 2.284171 -0.086385 19 1 0 0.779132 -2.284164 -0.086324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442286 1.389386 0.000000 4 C 2.789126 2.406263 1.404213 0.000000 5 C 2.406264 2.789125 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828819 2.432542 1.404213 7 C 1.495434 2.443312 3.738899 4.263566 3.811407 8 C 2.443312 1.495433 2.563982 3.811406 4.263564 9 H 3.434683 2.158530 1.088061 2.167237 3.417218 10 H 3.878285 3.391352 2.158476 1.089552 2.156136 11 H 3.391352 3.878284 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916858 3.417218 2.167237 13 H 2.178364 3.012352 4.322457 4.898062 4.444934 14 H 3.012355 2.178364 3.177578 4.444933 4.898064 15 S 2.516715 2.516716 3.779126 4.695195 4.695193 16 O 3.015668 3.015673 3.950773 4.668868 4.668862 17 O 3.763716 3.763714 5.055996 6.066849 6.066849 18 H 2.178513 3.355760 4.532103 4.815508 4.100915 19 H 3.355759 2.178513 2.759880 4.100911 4.815502 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738898 2.617825 0.000000 9 H 3.916858 4.596606 2.833174 0.000000 10 H 3.417645 5.349037 4.702615 2.487188 0.000000 11 H 2.158476 4.702617 5.349034 4.313756 2.482054 12 H 1.088061 2.833175 4.596605 5.004881 4.313756 13 H 3.177581 1.105108 3.027779 5.128226 5.981570 14 H 4.322461 3.027780 1.105108 3.332690 5.314613 15 S 3.779123 1.790836 1.790836 4.311811 5.687450 16 O 3.950762 2.640903 2.640908 4.461538 5.552829 17 O 5.055998 2.683493 2.683486 5.467717 7.059176 18 H 2.759882 1.104383 3.630257 5.459802 5.878033 19 H 4.532099 3.630257 1.104383 2.635420 4.817921 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314615 3.332697 0.000000 14 H 5.981572 5.128232 3.035415 0.000000 15 S 5.687447 4.311807 2.448542 2.448541 0.000000 16 O 5.552820 4.461519 3.589517 3.589521 1.445631 17 O 7.059176 5.467722 2.866442 2.866432 1.442257 18 H 4.817924 2.635420 1.745893 4.112777 2.456710 19 H 5.878027 5.459798 4.112777 1.745893 2.456711 16 17 18 19 16 O 0.000000 17 O 2.485491 0.000000 18 H 2.897165 3.203306 0.000000 19 H 2.897174 3.203297 4.568336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378438 0.7358602 0.6586744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3166652290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890981739677E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 -0.000219021 0.000000527 0.001581551 2 6 -0.000219017 -0.000000550 0.001581602 3 6 -0.000682290 0.000050392 -0.000029094 4 6 -0.001377231 -0.000009073 -0.002124726 5 6 -0.001377233 0.000009104 -0.002124791 6 6 -0.000682275 -0.000050381 -0.000029227 7 6 -0.000276466 0.000221920 0.001906323 8 6 -0.000276449 -0.000221942 0.001906358 9 1 -0.000055144 0.000004326 0.000003607 10 1 -0.000147351 0.000005796 -0.000327462 11 1 -0.000147350 -0.000005794 -0.000327472 12 1 -0.000055140 -0.000004325 0.000003586 13 1 -0.000068421 0.000127492 0.000181029 14 1 -0.000068423 -0.000127498 0.000181037 15 16 0.001815639 -0.000000020 0.000032338 16 8 0.004252625 -0.000000213 0.000456856 17 8 -0.000360386 0.000000233 -0.003367097 18 1 -0.000028034 -0.000034455 0.000247787 19 1 -0.000028032 0.000034460 0.000247794 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252625 RMS 0.001025428 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483839 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30085 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688522 0.713019 -0.434444 2 6 0 -0.688515 -0.713036 -0.434429 3 6 0 -1.843378 -1.414283 -0.110463 4 6 0 -2.992223 -0.697360 0.261104 5 6 0 -2.992228 0.697335 0.261093 6 6 0 -1.843390 1.414261 -0.110488 7 6 0 0.674232 1.309961 -0.584603 8 6 0 0.674244 -1.309969 -0.584569 9 1 0 -1.850427 -2.502325 -0.106545 10 1 0 -3.886264 -1.241088 0.564686 11 1 0 -3.886274 1.241060 0.564667 12 1 0 -1.850449 2.502303 -0.106589 13 1 0 0.935535 1.525325 -1.636676 14 1 0 0.935553 -1.525359 -1.636634 15 16 0 1.659093 0.000010 0.136210 16 8 0 1.461911 0.000033 1.568283 17 8 0 3.005959 0.000004 -0.380023 18 1 0 0.777407 2.282584 -0.071439 19 1 0 0.777426 -2.282577 -0.071377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442144 1.389392 0.000000 4 C 2.789264 2.406466 1.404238 0.000000 5 C 2.406467 2.789263 2.432456 1.394695 0.000000 6 C 1.389392 2.442144 2.828544 2.432456 1.404238 7 C 1.495322 2.443798 3.739609 4.264675 3.812276 8 C 2.443798 1.495321 2.563997 3.812274 4.264673 9 H 3.434527 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391558 2.158520 1.089547 2.156143 11 H 3.391559 3.878446 3.417612 2.156143 1.089547 12 H 2.158496 3.434526 3.916594 3.417117 2.167201 13 H 2.177789 3.015492 4.323538 4.895833 4.440093 14 H 3.015496 2.177789 3.172380 4.440092 4.895835 15 S 2.518992 2.518994 3.785284 4.704962 4.704960 16 O 3.023843 3.023848 3.967797 4.694079 4.694074 17 O 3.763049 3.763048 5.058551 6.072524 6.072524 18 H 2.178131 3.354762 4.531761 4.816717 4.102894 19 H 3.354760 2.178131 2.761174 4.102891 4.816712 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739608 2.619931 0.000000 9 H 3.916594 4.597387 2.832699 0.000000 10 H 3.417612 5.350406 4.703591 2.487147 0.000000 11 H 2.158520 4.703593 5.350404 4.313714 2.482148 12 H 1.088072 2.832701 4.597387 5.004628 4.313714 13 H 3.172383 1.105223 3.035472 5.130774 5.979029 14 H 4.323542 3.035473 1.105223 3.325255 5.308158 15 S 3.785281 1.790390 1.790390 4.317099 5.698676 16 O 3.967786 2.640316 2.640321 4.476430 5.581269 17 O 5.058553 2.682311 2.682305 5.470003 7.066507 18 H 2.761175 1.104526 3.630480 5.459129 5.879689 19 H 4.531757 3.630480 1.104526 2.637260 4.820715 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308160 3.325262 0.000000 14 H 5.979031 5.130780 3.050683 0.000000 15 S 5.698673 4.317095 2.448110 2.448109 0.000000 16 O 5.581261 4.476413 3.588223 3.588226 1.445584 17 O 7.066508 5.470006 2.862243 2.862234 1.442409 18 H 4.820718 2.637260 1.745971 4.120106 2.455734 19 H 5.879683 5.459125 4.120106 1.745971 2.455735 16 17 18 19 16 O 0.000000 17 O 2.485956 0.000000 18 H 2.892623 3.204971 0.000000 19 H 2.892631 3.204964 4.565161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420611 0.7337678 0.6565459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2054968714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896179292182E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227735 -0.000000981 0.001508162 2 6 -0.000227731 0.000000969 0.001508207 3 6 -0.000667603 0.000049465 -0.000056118 4 6 -0.001309136 -0.000009677 -0.002052655 5 6 -0.001309143 0.000009694 -0.002052720 6 6 -0.000667597 -0.000049457 -0.000056245 7 6 -0.000276161 0.000203646 0.001860597 8 6 -0.000276145 -0.000203652 0.001860618 9 1 -0.000054386 0.000004222 -0.000000333 10 1 -0.000138708 0.000005505 -0.000314429 11 1 -0.000138708 -0.000005504 -0.000314439 12 1 -0.000054384 -0.000004221 -0.000000353 13 1 -0.000064492 0.000121493 0.000177306 14 1 -0.000064494 -0.000121496 0.000177311 15 16 0.001732086 -0.000000017 0.000090867 16 8 0.004215771 -0.000000182 0.000453057 17 8 -0.000414426 0.000000188 -0.003269312 18 1 -0.000028505 -0.000034434 0.000240237 19 1 -0.000028503 0.000034439 0.000240241 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215771 RMS 0.000998934 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479220 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54513 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689610 0.712956 -0.426789 2 6 0 -0.689604 -0.712973 -0.426773 3 6 0 -1.846758 -1.414144 -0.110835 4 6 0 -2.998926 -0.697346 0.250612 5 6 0 -2.998931 0.697321 0.250600 6 6 0 -1.846770 1.414122 -0.110861 7 6 0 0.672761 1.310966 -0.575011 8 6 0 0.672773 -1.310974 -0.574976 9 1 0 -1.853738 -2.502196 -0.106676 10 1 0 -3.895687 -1.241135 0.545929 11 1 0 -3.895697 1.241108 0.545910 12 1 0 -1.853759 2.502174 -0.106721 13 1 0 0.931768 1.532860 -1.626421 14 1 0 0.931785 -1.532894 -1.626380 15 16 0 1.662348 0.000010 0.136405 16 8 0 1.478250 0.000033 1.570170 17 8 0 3.004386 0.000005 -0.392671 18 1 0 0.775629 2.280933 -0.056488 19 1 0 0.775649 -2.280926 -0.056427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406670 1.404255 0.000000 5 C 2.406671 2.789401 2.432370 1.394667 0.000000 6 C 1.389411 2.442001 2.828266 2.432370 1.404255 7 C 1.495206 2.444247 3.740275 4.265706 3.813071 8 C 2.444246 1.495205 2.564002 3.813070 4.265704 9 H 3.434366 2.158469 1.088083 2.167162 3.417020 10 H 3.878606 3.391766 2.158560 1.089541 2.156155 11 H 3.391766 3.878605 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916326 3.417020 2.167162 13 H 2.177206 3.018570 4.324585 4.893611 4.435282 14 H 3.018574 2.177207 3.167219 4.435282 4.893613 15 S 2.521346 2.521347 3.791409 4.714532 4.714531 16 O 3.032445 3.032449 3.985141 4.719393 4.719388 17 O 3.762322 3.762321 5.060913 6.077817 6.077817 18 H 2.177751 3.353728 4.531385 4.817854 4.104806 19 H 3.353726 2.177750 2.762478 4.104803 4.817849 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740274 2.621940 0.000000 9 H 3.916326 4.598123 2.832238 0.000000 10 H 3.417576 5.351677 4.704480 2.487112 0.000000 11 H 2.158560 4.704481 5.351675 4.313674 2.482243 12 H 1.088083 2.832239 4.598122 5.004370 4.313674 13 H 3.167222 1.105344 3.043026 5.133259 5.976494 14 H 4.324589 3.043027 1.105344 3.317858 5.301749 15 S 3.791406 1.789972 1.789972 4.322381 5.709632 16 O 3.985131 2.639917 2.639921 4.491670 5.609703 17 O 5.060915 2.681109 2.681104 5.472126 7.073359 18 H 2.762479 1.104664 3.630593 5.458425 5.881247 19 H 4.531382 3.630593 1.104664 2.639159 4.823420 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301751 3.317864 0.000000 14 H 5.976497 5.133264 3.065754 0.000000 15 S 5.709630 4.322377 2.447638 2.447637 0.000000 16 O 5.609695 4.491655 3.586976 3.586979 1.445536 17 O 7.073359 5.472129 2.857889 2.857882 1.442563 18 H 4.823422 2.639158 1.746048 4.127254 2.454809 19 H 5.881241 5.458421 4.127253 1.746047 2.454809 16 17 18 19 16 O 0.000000 17 O 2.486330 0.000000 18 H 2.888287 3.206713 0.000000 19 H 2.888293 3.206708 4.561859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460735 0.7316915 0.6544572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0942326908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901233479455E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 -0.000232053 -0.000002048 0.001442066 2 6 -0.000232047 0.000002044 0.001442105 3 6 -0.000649481 0.000048550 -0.000077890 4 6 -0.001242918 -0.000010171 -0.001984834 5 6 -0.001242929 0.000010177 -0.001984899 6 6 -0.000649482 -0.000048543 -0.000078011 7 6 -0.000273655 0.000191024 0.001820400 8 6 -0.000273641 -0.000191019 0.001820409 9 1 -0.000053225 0.000004125 -0.000003521 10 1 -0.000130474 0.000005263 -0.000302386 11 1 -0.000130474 -0.000005264 -0.000302397 12 1 -0.000053224 -0.000004125 -0.000003539 13 1 -0.000060910 0.000117202 0.000174483 14 1 -0.000060912 -0.000117203 0.000174487 15 16 0.001651638 -0.000000013 0.000132771 16 8 0.004156284 -0.000000155 0.000438131 17 8 -0.000464764 0.000000151 -0.003175828 18 1 -0.000028868 -0.000034700 0.000234225 19 1 -0.000028866 0.000034705 0.000234227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156284 RMS 0.000972369 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003505865 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.78942 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690744 0.712888 -0.419251 2 6 0 -0.690738 -0.712905 -0.419236 3 6 0 -1.850133 -1.414003 -0.111321 4 6 0 -3.005470 -0.697336 0.240172 5 6 0 -3.005475 0.697311 0.240160 6 6 0 -1.850146 1.413982 -0.111347 7 6 0 0.671265 1.311944 -0.565352 8 6 0 0.671277 -1.311951 -0.565317 9 1 0 -1.857062 -2.502065 -0.106992 10 1 0 -3.904829 -1.241183 0.527354 11 1 0 -3.904839 1.241155 0.527334 12 1 0 -1.857084 2.502044 -0.107038 13 1 0 0.928109 1.540377 -1.616025 14 1 0 0.928126 -1.540411 -1.615983 15 16 0 1.665535 0.000010 0.136674 16 8 0 1.494784 0.000032 1.572043 17 8 0 3.002577 0.000005 -0.405314 18 1 0 0.773783 2.279212 -0.041460 19 1 0 0.773803 -2.279205 -0.041398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441858 1.389442 0.000000 4 C 2.789538 2.406874 1.404265 0.000000 5 C 2.406874 2.789538 2.432283 1.394647 0.000000 6 C 1.389442 2.441858 2.827985 2.432283 1.404265 7 C 1.495086 2.444670 3.740906 4.266667 3.813796 8 C 2.444670 1.495086 2.563989 3.813795 4.266666 9 H 3.434200 2.158449 1.088093 2.167120 3.416925 10 H 3.878762 3.391975 2.158598 1.089537 2.156172 11 H 3.391975 3.878762 3.417537 2.156172 1.089537 12 H 2.158449 3.434200 3.916056 3.416925 2.167120 13 H 2.176623 3.021630 4.325636 4.891407 4.430493 14 H 3.021633 2.176624 3.162074 4.430492 4.891409 15 S 2.523747 2.523748 3.797481 4.723906 4.723905 16 O 3.041373 3.041377 4.002709 4.744733 4.744728 17 O 3.761518 3.761517 5.063067 6.082727 6.082727 18 H 2.177370 3.352656 4.530966 4.818912 4.106643 19 H 3.352655 2.177369 2.763785 4.106640 4.818907 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740905 2.623895 0.000000 9 H 3.916056 4.598826 2.831772 0.000000 10 H 3.417537 5.352859 4.705283 2.487081 0.000000 11 H 2.158598 4.705284 5.352857 4.313637 2.482338 12 H 1.088093 2.831773 4.598825 5.004110 4.313637 13 H 3.162077 1.105470 3.050529 5.135727 5.973980 14 H 4.325640 3.050530 1.105470 3.310454 5.295365 15 S 3.797478 1.789576 1.789576 4.327637 5.720328 16 O 4.002700 2.639650 2.639653 4.507163 5.638068 17 O 5.063069 2.679890 2.679887 5.474071 7.079737 18 H 2.763786 1.104799 3.630618 5.457679 5.882699 19 H 4.530963 3.630618 1.104799 2.641102 4.826031 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295366 3.310460 0.000000 14 H 5.973983 5.135733 3.080788 0.000000 15 S 5.720325 4.327634 2.447137 2.447136 0.000000 16 O 5.638061 4.507149 3.585744 3.585746 1.445489 17 O 7.079737 5.474073 2.853416 2.853410 1.442717 18 H 4.826033 2.641101 1.746125 4.134304 2.453918 19 H 5.882693 5.457675 4.134303 1.746124 2.453918 16 17 18 19 16 O 0.000000 17 O 2.486640 0.000000 18 H 2.884076 3.208535 0.000000 19 H 2.884081 3.208530 4.558417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499043 0.7296403 0.6524103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9835502268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906147383203E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 -0.000233308 -0.000002760 0.001381744 2 6 -0.000233301 0.000002765 0.001381778 3 6 -0.000629059 0.000047640 -0.000095238 4 6 -0.001178934 -0.000010558 -0.001920579 5 6 -0.001178946 0.000010555 -0.001920643 6 6 -0.000629065 -0.000047636 -0.000095353 7 6 -0.000269626 0.000182010 0.001783401 8 6 -0.000269615 -0.000181996 0.001783401 9 1 -0.000051779 0.000004036 -0.000006062 10 1 -0.000122636 0.000005064 -0.000291180 11 1 -0.000122637 -0.000005066 -0.000291191 12 1 -0.000051779 -0.000004035 -0.000006080 13 1 -0.000057635 0.000113971 0.000172196 14 1 -0.000057636 -0.000113970 0.000172199 15 16 0.001574271 -0.000000011 0.000162569 16 8 0.004081235 -0.000000131 0.000415711 17 8 -0.000511332 0.000000119 -0.003084932 18 1 -0.000029108 -0.000035152 0.000229130 19 1 -0.000029107 0.000035157 0.000229130 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081235 RMS 0.000945816 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555296 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03371 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691913 0.712816 -0.411815 2 6 0 -0.691907 -0.712833 -0.411799 3 6 0 -1.853493 -1.413861 -0.111904 4 6 0 -3.011856 -0.697329 0.229776 5 6 0 -3.011862 0.697304 0.229764 6 6 0 -1.853505 1.413840 -0.111930 7 6 0 0.669751 1.312907 -0.555614 8 6 0 0.669763 -1.312914 -0.555579 9 1 0 -1.860384 -2.501934 -0.107464 10 1 0 -3.913701 -1.241230 0.508934 11 1 0 -3.913710 1.241202 0.508913 12 1 0 -1.860405 2.501913 -0.107512 13 1 0 0.924549 1.547926 -1.605468 14 1 0 0.924566 -1.547960 -1.605426 15 16 0 1.668656 0.000010 0.137001 16 8 0 1.511462 0.000032 1.573872 17 8 0 3.000535 0.000006 -0.417953 18 1 0 0.771875 2.277417 -0.026306 19 1 0 0.771895 -2.277409 -0.026244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425649 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789674 2.407078 1.404268 0.000000 5 C 2.407078 2.789674 2.432196 1.394633 0.000000 6 C 1.389482 2.441714 2.827701 2.432196 1.404268 7 C 1.494964 2.445079 3.741510 4.267565 3.814453 8 C 2.445079 1.494963 2.563953 3.814452 4.267564 9 H 3.434031 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392183 2.158633 1.089532 2.156192 11 H 3.392183 3.878915 3.417495 2.156192 1.089532 12 H 2.158435 3.434031 3.915783 3.416834 2.167076 13 H 2.176044 3.024699 4.326711 4.889230 4.425716 14 H 3.024702 2.176044 3.156929 4.425715 4.889233 15 S 2.526178 2.526179 3.803487 4.733084 4.733082 16 O 3.050553 3.050557 4.020429 4.770044 4.770039 17 O 3.760627 3.760626 5.065005 6.087255 6.087256 18 H 2.176987 3.351545 4.530499 4.819888 4.108405 19 H 3.351544 2.176986 2.765088 4.108403 4.819884 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741509 2.625821 0.000000 9 H 3.915783 4.599503 2.831293 0.000000 10 H 3.417496 5.353961 4.706003 2.487053 0.000000 11 H 2.158633 4.706004 5.353960 4.313600 2.482432 12 H 1.088104 2.831293 4.599502 5.003847 4.313600 13 H 3.156931 1.105600 3.058037 5.138213 5.971494 14 H 4.326715 3.058038 1.105600 3.303014 5.288991 15 S 3.803485 1.789196 1.789196 4.332852 5.730769 16 O 4.020421 2.639475 2.639478 4.522839 5.666323 17 O 5.065006 2.678659 2.678656 5.475823 7.085651 18 H 2.765089 1.104933 3.630569 5.456883 5.884044 19 H 4.530495 3.630569 1.104933 2.643085 4.828550 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288992 3.303019 0.000000 14 H 5.971497 5.138218 3.095885 0.000000 15 S 5.730767 4.332848 2.446617 2.446617 0.000000 16 O 5.666316 4.522825 3.584501 3.584503 1.445444 17 O 7.085651 5.475825 2.848854 2.848849 1.442871 18 H 4.828552 2.643084 1.746202 4.141309 2.453052 19 H 5.884040 5.456879 4.141309 1.746202 2.453053 16 17 18 19 16 O 0.000000 17 O 2.486907 0.000000 18 H 2.879938 3.210439 0.000000 19 H 2.879942 3.210435 4.554826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535716 0.7276202 0.6504062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8739176685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910923545410E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 -0.000232419 -0.000003206 0.001326059 2 6 -0.000232413 0.000003216 0.001326088 3 6 -0.000607189 0.000046741 -0.000108904 4 6 -0.001117336 -0.000010872 -0.001859324 5 6 -0.001117349 0.000010860 -0.001859385 6 6 -0.000607197 -0.000046738 -0.000109011 7 6 -0.000264544 0.000175241 0.001748105 8 6 -0.000264533 -0.000175218 0.001748100 9 1 -0.000050138 0.000003952 -0.000008064 10 1 -0.000115176 0.000004899 -0.000280677 11 1 -0.000115177 -0.000004902 -0.000280687 12 1 -0.000050139 -0.000003951 -0.000008080 13 1 -0.000054630 0.000111370 0.000170207 14 1 -0.000054632 -0.000111368 0.000170209 15 16 0.001499922 -0.000000009 0.000183519 16 8 0.003995572 -0.000000112 0.000388342 17 8 -0.000554171 0.000000093 -0.002995591 18 1 -0.000029227 -0.000035721 0.000224549 19 1 -0.000029225 0.000035725 0.000224547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995572 RMS 0.000919361 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627120 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.27800 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693108 0.712740 -0.404465 2 6 0 -0.693101 -0.712757 -0.404449 3 6 0 -1.856826 -1.413719 -0.112571 4 6 0 -3.018086 -0.697325 0.219415 5 6 0 -3.018092 0.697300 0.219403 6 6 0 -1.856838 1.413698 -0.112598 7 6 0 0.668223 1.313863 -0.545790 8 6 0 0.668236 -1.313871 -0.545755 9 1 0 -1.863689 -2.501802 -0.108070 10 1 0 -3.922311 -1.241277 0.490645 11 1 0 -3.922321 1.241249 0.490624 12 1 0 -1.863711 2.501781 -0.108118 13 1 0 0.921081 1.555540 -1.594740 14 1 0 0.921098 -1.555574 -1.594698 15 16 0 1.671711 0.000010 0.137374 16 8 0 1.528247 0.000031 1.575638 17 8 0 2.998263 0.000006 -0.430586 18 1 0 0.769910 2.275543 -0.010999 19 1 0 0.769930 -2.275535 -0.010937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425497 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789809 2.407280 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827417 2.432108 1.404265 7 C 1.494839 2.445480 3.742093 4.268407 3.815048 8 C 2.445480 1.494839 2.563894 3.815047 4.268406 9 H 3.433860 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392392 2.158665 1.089528 2.156216 11 H 3.392392 3.879066 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915509 3.416744 2.167029 13 H 2.175470 3.027795 4.327827 4.887084 4.420947 14 H 3.027798 2.175470 3.151774 4.420946 4.887087 15 S 2.528624 2.528625 3.809419 4.742067 4.742066 16 O 3.059931 3.059934 4.038249 4.795289 4.795285 17 O 3.759639 3.759639 5.066718 6.091406 6.091406 18 H 2.176601 3.350394 4.529979 4.820783 4.110097 19 H 3.350393 2.176600 2.766388 4.110095 4.820780 6 7 8 9 10 6 C 0.000000 7 C 2.563895 0.000000 8 C 3.742092 2.627734 0.000000 9 H 3.915509 4.600161 2.830794 0.000000 10 H 3.417451 5.354993 4.706646 2.487028 0.000000 11 H 2.158665 4.706647 5.354991 4.313564 2.482526 12 H 1.088114 2.830794 4.600161 5.003583 4.313564 13 H 3.151776 1.105731 3.065586 5.140734 5.969041 14 H 4.327831 3.065587 1.105731 3.295519 5.282617 15 S 3.809417 1.788829 1.788829 4.338013 5.740965 16 O 4.038241 2.639366 2.639368 4.538642 5.694440 17 O 5.066719 2.677420 2.677417 5.477375 7.091107 18 H 2.766388 1.105065 3.630454 5.456033 5.885288 19 H 4.529976 3.630454 1.105065 2.645105 4.830984 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282619 3.295524 0.000000 14 H 5.969044 5.140739 3.111113 0.000000 15 S 5.740963 4.338010 2.446086 2.446085 0.000000 16 O 5.694433 4.538630 3.583232 3.583234 1.445401 17 O 7.091107 5.477376 2.844226 2.844222 1.443024 18 H 4.830986 2.645104 1.746280 4.148303 2.452205 19 H 5.885283 5.456029 4.148302 1.746280 2.452205 16 17 18 19 16 O 0.000000 17 O 2.487143 0.000000 18 H 2.875838 3.212426 0.000000 19 H 2.875842 3.212423 4.551078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570900 0.7256350 0.6484454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7656578104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915564224701E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230028 -0.000003448 0.001274150 2 6 -0.000230022 0.000003463 0.001274177 3 6 -0.000584472 0.000045847 -0.000119539 4 6 -0.001058163 -0.000011121 -0.001800597 5 6 -0.001058177 0.000011104 -0.001800656 6 6 -0.000584484 -0.000045846 -0.000119637 7 6 -0.000258736 0.000169827 0.001713590 8 6 -0.000258727 -0.000169799 0.001713579 9 1 -0.000048368 0.000003871 -0.000009620 10 1 -0.000108074 0.000004761 -0.000270766 11 1 -0.000108075 -0.000004765 -0.000270776 12 1 -0.000048369 -0.000003871 -0.000009635 13 1 -0.000051863 0.000109121 0.000168363 14 1 -0.000051863 -0.000109117 0.000168364 15 16 0.001428494 -0.000000008 0.000197958 16 8 0.003902759 -0.000000094 0.000357829 17 8 -0.000593373 0.000000071 -0.002907227 18 1 -0.000029230 -0.000036357 0.000220223 19 1 -0.000029228 0.000036361 0.000220220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902759 RMS 0.000893082 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716176 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52229 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694322 0.712662 -0.397190 2 6 0 -0.694315 -0.712678 -0.397174 3 6 0 -1.860125 -1.413577 -0.113311 4 6 0 -3.024162 -0.697324 0.209084 5 6 0 -3.024168 0.697299 0.209071 6 6 0 -1.860138 1.413555 -0.113339 7 6 0 0.666686 1.314819 -0.535876 8 6 0 0.666699 -1.314826 -0.535841 9 1 0 -1.866968 -2.501670 -0.108788 10 1 0 -3.930670 -1.241323 0.472468 11 1 0 -3.930680 1.241295 0.472446 12 1 0 -1.866990 2.501648 -0.108837 13 1 0 0.917697 1.563238 -1.583834 14 1 0 0.917714 -1.563272 -1.583791 15 16 0 1.674701 0.000010 0.137783 16 8 0 1.545112 0.000031 1.577323 17 8 0 2.995762 0.000006 -0.443212 18 1 0 0.767893 2.273587 0.004478 19 1 0 0.767913 -2.273579 0.004539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425340 0.000000 3 C 2.441429 1.389586 0.000000 4 C 2.789943 2.407482 1.404257 0.000000 5 C 2.407482 2.789943 2.432019 1.394622 0.000000 6 C 1.389586 2.441429 2.827132 2.432020 1.404257 7 C 1.494714 2.445876 3.742657 4.269197 3.815584 8 C 2.445876 1.494714 2.563810 3.815583 4.269196 9 H 3.433686 2.158419 1.088124 2.166980 3.416657 10 H 3.879215 3.392600 2.158695 1.089524 2.156242 11 H 3.392600 3.879215 3.417404 2.156242 1.089524 12 H 2.158419 3.433686 3.915233 3.416657 2.166980 13 H 2.174904 3.030930 4.328991 4.884971 4.416181 14 H 3.030933 2.174904 3.146604 4.416181 4.884974 15 S 2.531074 2.531075 3.815269 4.750860 4.750859 16 O 3.069464 3.069467 4.056128 4.820441 4.820437 17 O 3.758552 3.758552 5.068205 6.095182 6.095182 18 H 2.176212 3.349202 4.529407 4.821603 4.111723 19 H 3.349201 2.176211 2.767685 4.111721 4.821600 6 7 8 9 10 6 C 0.000000 7 C 2.563811 0.000000 8 C 3.742656 2.629645 0.000000 9 H 3.915233 4.600804 2.830272 0.000000 10 H 3.417404 5.355960 4.707217 2.487005 0.000000 11 H 2.158695 4.707217 5.355958 4.313528 2.482618 12 H 1.088124 2.830272 4.600803 5.003318 4.313528 13 H 3.146606 1.105863 3.073197 5.143306 5.966624 14 H 4.328994 3.073198 1.105863 3.287960 5.276238 15 S 3.815267 1.788473 1.788473 4.343112 5.750922 16 O 4.056121 2.639302 2.639304 4.554533 5.722399 17 O 5.068205 2.676176 2.676173 5.478720 7.096114 18 H 2.767685 1.105198 3.630275 5.455126 5.886434 19 H 4.529405 3.630275 1.105198 2.647163 4.833342 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276239 3.287965 0.000000 14 H 5.966627 5.143311 3.126509 0.000000 15 S 5.750920 4.343109 2.445547 2.445547 0.000000 16 O 5.722394 4.554522 3.581924 3.581925 1.445361 17 O 7.096114 5.478721 2.839554 2.839550 1.443176 18 H 4.833343 2.647161 1.746360 4.155302 2.451372 19 H 5.886430 5.455123 4.155301 1.746359 2.451372 16 17 18 19 16 O 0.000000 17 O 2.487358 0.000000 18 H 2.871754 3.214498 0.000000 19 H 2.871757 3.214496 4.547166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604708 0.7236872 0.6465278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6589923142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920071526905E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226571 -0.000003545 0.001225357 2 6 -0.000226565 0.000003564 0.001225380 3 6 -0.000561360 0.000044962 -0.000127687 4 6 -0.001001375 -0.000011336 -0.001744017 5 6 -0.001001390 0.000011313 -0.001744071 6 6 -0.000561373 -0.000044962 -0.000127780 7 6 -0.000252437 0.000165193 0.001679301 8 6 -0.000252429 -0.000165160 0.001679287 9 1 -0.000046521 0.000003794 -0.000010813 10 1 -0.000101307 0.000004646 -0.000261354 11 1 -0.000101308 -0.000004651 -0.000261364 12 1 -0.000046522 -0.000003794 -0.000010827 13 1 -0.000049301 0.000107046 0.000166568 14 1 -0.000049302 -0.000107041 0.000166568 15 16 0.001359879 -0.000000005 0.000207577 16 8 0.003805214 -0.000000080 0.000325441 17 8 -0.000629078 0.000000053 -0.002819550 18 1 -0.000029128 -0.000037027 0.000215994 19 1 -0.000029127 0.000037031 0.000215990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805214 RMS 0.000867040 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003820733 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.76658 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695550 0.712581 -0.389981 2 6 0 -0.695543 -0.712597 -0.389964 3 6 0 -1.863387 -1.413434 -0.114115 4 6 0 -3.030085 -0.697324 0.198777 5 6 0 -3.030091 0.697299 0.198764 6 6 0 -1.863399 1.413412 -0.114144 7 6 0 0.665141 1.315776 -0.525872 8 6 0 0.665154 -1.315784 -0.525837 9 1 0 -1.870214 -2.501537 -0.109601 10 1 0 -3.938784 -1.241369 0.454388 11 1 0 -3.938794 1.241340 0.454366 12 1 0 -1.870236 2.501516 -0.109652 13 1 0 0.914392 1.571032 -1.572746 14 1 0 0.914409 -1.571065 -1.572704 15 16 0 1.677628 0.000010 0.138222 16 8 0 1.562038 0.000031 1.578916 17 8 0 2.993037 0.000007 -0.455826 18 1 0 0.765829 2.271546 0.020133 19 1 0 0.765849 -2.271537 0.020194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425178 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790076 2.407683 1.404243 0.000000 5 C 2.407683 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826846 2.431931 1.404243 7 C 1.494587 2.446269 3.743205 4.269940 3.816065 8 C 2.446269 1.494587 2.563702 3.816065 4.269939 9 H 3.433511 2.158416 1.088134 2.166929 3.416571 10 H 3.879362 3.392808 2.158721 1.089521 2.156270 11 H 3.392808 3.879361 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914958 3.416571 2.166929 13 H 2.174347 3.034110 4.330207 4.882892 4.411418 14 H 3.034113 2.174347 3.141414 4.411417 4.882894 15 S 2.533521 2.533522 3.821032 4.759465 4.759464 16 O 3.079121 3.079124 4.074036 4.845481 4.845478 17 O 3.757362 3.757361 5.069460 6.098588 6.098588 18 H 2.175820 3.347969 4.528783 4.822351 4.113292 19 H 3.347968 2.175820 2.768982 4.113290 4.822348 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743205 2.631560 0.000000 9 H 3.914958 4.601433 2.829726 0.000000 10 H 3.417355 5.356868 4.707720 2.486985 0.000000 11 H 2.158721 4.707720 5.356867 4.313492 2.482709 12 H 1.088134 2.829727 4.601433 5.003053 4.313492 13 H 3.141415 1.105996 3.080883 5.145934 5.964243 14 H 4.330210 3.080884 1.105996 3.280331 5.269847 15 S 3.821030 1.788125 1.788125 4.348142 5.760649 16 O 4.074030 2.639269 2.639271 4.570480 5.750190 17 O 5.069461 2.674931 2.674929 5.479854 7.100679 18 H 2.768982 1.105330 3.630034 5.454161 5.887489 19 H 4.528780 3.630034 1.105330 2.649259 4.835633 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269848 3.280335 0.000000 14 H 5.964245 5.145938 3.142097 0.000000 15 S 5.760647 4.348139 2.445005 2.445005 0.000000 16 O 5.750184 4.570470 3.580568 3.580569 1.445324 17 O 7.100679 5.479854 2.834853 2.834850 1.443327 18 H 4.835635 2.649258 1.746440 4.162314 2.450550 19 H 5.887486 5.454158 4.162314 1.746440 2.450550 16 17 18 19 16 O 0.000000 17 O 2.487556 0.000000 18 H 2.867671 3.216657 0.000000 19 H 2.867674 3.216655 4.543083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637237 0.7217782 0.6446532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5540732389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924447473611E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 -0.000222406 -0.000003452 0.001179169 2 6 -0.000222400 0.000003473 0.001179190 3 6 -0.000538065 0.000044083 -0.000133828 4 6 -0.000946951 -0.000011440 -0.001689268 5 6 -0.000946965 0.000011413 -0.001689320 6 6 -0.000538079 -0.000044084 -0.000133913 7 6 -0.000245800 0.000160976 0.001644929 8 6 -0.000245793 -0.000160940 0.001644911 9 1 -0.000044631 0.000003719 -0.000011710 10 1 -0.000094855 0.000004548 -0.000252362 11 1 -0.000094856 -0.000004553 -0.000252371 12 1 -0.000044633 -0.000003719 -0.000011722 13 1 -0.000046921 0.000105035 0.000164765 14 1 -0.000046921 -0.000105030 0.000164765 15 16 0.001293950 -0.000000004 0.000213614 16 8 0.003704640 -0.000000068 0.000292074 17 8 -0.000661446 0.000000038 -0.002732449 18 1 -0.000028934 -0.000037709 0.000211765 19 1 -0.000028933 0.000037713 0.000211761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704640 RMS 0.000841282 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939021 at pt 48 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01087 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696789 0.712498 -0.382830 2 6 0 -0.696782 -0.712515 -0.382814 3 6 0 -1.866605 -1.413291 -0.114976 4 6 0 -3.035859 -0.697327 0.188489 5 6 0 -3.035865 0.697301 0.188476 6 6 0 -1.866618 1.413270 -0.115005 7 6 0 0.663591 1.316737 -0.515776 8 6 0 0.663604 -1.316744 -0.515742 9 1 0 -1.873419 -2.501404 -0.110497 10 1 0 -3.946661 -1.241414 0.436391 11 1 0 -3.946672 1.241385 0.436368 12 1 0 -1.873442 2.501383 -0.110548 13 1 0 0.911160 1.578926 -1.561476 14 1 0 0.911177 -1.578959 -1.561434 15 16 0 1.680492 0.000010 0.138684 16 8 0 1.579008 0.000030 1.580407 17 8 0 2.990088 0.000007 -0.468424 18 1 0 0.763722 2.269416 0.035967 19 1 0 0.763743 -2.269407 0.036028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425013 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790208 2.407882 1.404225 0.000000 5 C 2.407882 2.790208 2.431841 1.394628 0.000000 6 C 1.389716 2.441147 2.826561 2.431841 1.404226 7 C 1.494460 2.446662 3.743740 4.270641 3.816496 8 C 2.446662 1.494460 2.563570 3.816496 4.270640 9 H 3.433336 2.158416 1.088144 2.166876 3.416487 10 H 3.879506 3.393014 2.158745 1.089517 2.156300 11 H 3.393015 3.879506 3.417303 2.156300 1.089517 12 H 2.158416 3.433336 3.914683 3.416487 2.166876 13 H 2.173799 3.037338 4.331479 4.880847 4.406654 14 H 3.037341 2.173799 3.136202 4.406654 4.880849 15 S 2.535958 2.535959 3.826704 4.767885 4.767884 16 O 3.088877 3.088880 4.091950 4.870394 4.870391 17 O 3.756066 3.756066 5.070484 6.101626 6.101626 18 H 2.175426 3.346694 4.528105 4.823032 4.114810 19 H 3.346693 2.175425 2.770283 4.114809 4.823030 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743739 2.633481 0.000000 9 H 3.914683 4.602051 2.829157 0.000000 10 H 3.417303 5.357722 4.708160 2.486965 0.000000 11 H 2.158745 4.708161 5.357721 4.313457 2.482799 12 H 1.088144 2.829157 4.602051 5.002787 4.313457 13 H 3.136203 1.106129 3.088648 5.148623 5.961897 14 H 4.331482 3.088649 1.106129 3.272629 5.263444 15 S 3.826702 1.787785 1.787785 4.353097 5.770149 16 O 4.091944 2.639259 2.639261 4.586457 5.777801 17 O 5.070484 2.673689 2.673687 5.480773 7.104809 18 H 2.770283 1.105461 3.629731 5.453136 5.888461 19 H 4.528103 3.629731 1.105461 2.651399 4.837868 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263444 3.272633 0.000000 14 H 5.961900 5.148627 3.157885 0.000000 15 S 5.770148 4.353094 2.444462 2.444461 0.000000 16 O 5.777796 4.586448 3.579157 3.579158 1.445291 17 O 7.104809 5.480774 2.830140 2.830137 1.443475 18 H 4.837869 2.651397 1.746522 4.169344 2.449739 19 H 5.888458 5.453133 4.169343 1.746522 2.449739 16 17 18 19 16 O 0.000000 17 O 2.487741 0.000000 18 H 2.863581 3.218903 0.000000 19 H 2.863584 3.218901 4.538823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668561 0.7199089 0.6428214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4510045952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928694039620E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217679 -0.000003320 0.001135174 2 6 -0.000217673 0.000003343 0.001135191 3 6 -0.000514940 0.000043211 -0.000138307 4 6 -0.000894729 -0.000011565 -0.001636114 5 6 -0.000894743 0.000011536 -0.001636163 6 6 -0.000514954 -0.000043213 -0.000138386 7 6 -0.000238943 0.000156953 0.001610312 8 6 -0.000238937 -0.000156914 0.001610293 9 1 -0.000042727 0.000003646 -0.000012370 10 1 -0.000088699 0.000004465 -0.000243730 11 1 -0.000088701 -0.000004470 -0.000243738 12 1 -0.000042729 -0.000003646 -0.000012383 13 1 -0.000044696 0.000103024 0.000162921 14 1 -0.000044697 -0.000103018 0.000162920 15 16 0.001230585 -0.000000002 0.000216956 16 8 0.003602227 -0.000000057 0.000258378 17 8 -0.000690641 0.000000025 -0.002645920 18 1 -0.000028662 -0.000038386 0.000207485 19 1 -0.000028661 0.000038390 0.000207481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602227 RMS 0.000815840 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004070751 at pt 48 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25516 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698036 0.712414 -0.375732 2 6 0 -0.698029 -0.712431 -0.375716 3 6 0 -1.869778 -1.413149 -0.115886 4 6 0 -3.041484 -0.697331 0.178218 5 6 0 -3.041490 0.697305 0.178204 6 6 0 -1.869790 1.413127 -0.115915 7 6 0 0.662036 1.317701 -0.505591 8 6 0 0.662049 -1.317707 -0.505556 9 1 0 -1.876580 -2.501272 -0.111462 10 1 0 -3.954307 -1.241458 0.418467 11 1 0 -3.954318 1.241429 0.418444 12 1 0 -1.876603 2.501251 -0.111514 13 1 0 0.907996 1.586923 -1.550024 14 1 0 0.908013 -1.586956 -1.549981 15 16 0 1.683295 0.000010 0.139166 16 8 0 1.596012 0.000030 1.581788 17 8 0 2.986919 0.000007 -0.481002 18 1 0 0.761576 2.267195 0.051983 19 1 0 0.761597 -2.267186 0.052043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424845 0.000000 3 C 2.441008 1.389789 0.000000 4 C 2.790339 2.408081 1.404203 0.000000 5 C 2.408081 2.790339 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826276 2.431751 1.404203 7 C 1.494333 2.447055 3.744261 4.271301 3.816880 8 C 2.447055 1.494333 2.563416 3.816880 4.271300 9 H 3.433160 2.158418 1.088153 2.166822 3.416404 10 H 3.879649 3.393220 2.158767 1.089514 2.156331 11 H 3.393220 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433160 3.914408 3.416404 2.166822 13 H 2.173261 3.040616 4.332806 4.878835 4.401890 14 H 3.040618 2.173261 3.130968 4.401890 4.878837 15 S 2.538380 2.538381 3.832283 4.776122 4.776121 16 O 3.098715 3.098717 4.109850 4.895170 4.895167 17 O 3.754663 3.754663 5.071274 6.104301 6.104301 18 H 2.175029 3.345377 4.527376 4.823652 4.116285 19 H 3.345376 2.175029 2.771590 4.116283 4.823650 6 7 8 9 10 6 C 0.000000 7 C 2.563416 0.000000 8 C 3.744261 2.635408 0.000000 9 H 3.914408 4.602659 2.828564 0.000000 10 H 3.417250 5.358527 4.708543 2.486947 0.000000 11 H 2.158767 4.708544 5.358526 4.313421 2.482886 12 H 1.088153 2.828564 4.602658 5.002523 4.313421 13 H 3.130969 1.106262 3.096495 5.151375 5.959588 14 H 4.332809 3.096496 1.106262 3.264854 5.257026 15 S 3.832281 1.787453 1.787453 4.357974 5.779430 16 O 4.109845 2.639265 2.639266 4.602446 5.805226 17 O 5.071274 2.672452 2.672451 5.481476 7.108509 18 H 2.771590 1.105593 3.629364 5.452051 5.889356 19 H 4.527374 3.629364 1.105593 2.653584 4.840056 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.257026 3.264857 0.000000 14 H 5.959590 5.151379 3.173879 0.000000 15 S 5.779428 4.357971 2.443919 2.443919 0.000000 16 O 5.805222 4.602437 3.577686 3.577687 1.445260 17 O 7.108509 5.481476 2.825426 2.825423 1.443622 18 H 4.840057 2.653583 1.746606 4.176388 2.448938 19 H 5.889353 5.452049 4.176387 1.746606 2.448938 16 17 18 19 16 O 0.000000 17 O 2.487916 0.000000 18 H 2.859480 3.221237 0.000000 19 H 2.859482 3.221236 4.534382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698745 0.7180799 0.6410318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3498581161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932813174816E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-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 -0.000212563 -0.000003132 0.001093056 2 6 -0.000212558 0.000003155 0.001093072 3 6 -0.000492093 0.000042348 -0.000141447 4 6 -0.000844637 -0.000011690 -0.001584353 5 6 -0.000844649 0.000011658 -0.001584398 6 6 -0.000492108 -0.000042350 -0.000141519 7 6 -0.000231948 0.000152996 0.001575391 8 6 -0.000231944 -0.000152957 0.001575372 9 1 -0.000040828 0.000003575 -0.000012842 10 1 -0.000082823 0.000004392 -0.000235408 11 1 -0.000082823 -0.000004398 -0.000235415 12 1 -0.000040829 -0.000003575 -0.000012853 13 1 -0.000042610 0.000100975 0.000161018 14 1 -0.000042610 -0.000100969 0.000161017 15 16 0.001169668 -0.000000002 0.000218258 16 8 0.003498825 -0.000000047 0.000224821 17 8 -0.000716825 0.000000015 -0.002560021 18 1 -0.000028323 -0.000039048 0.000203127 19 1 -0.000028321 0.000039052 0.000203123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498825 RMS 0.000790742 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004215014 at pt 48 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.49945 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699289 0.712329 -0.368683 2 6 0 -0.699282 -0.712345 -0.368666 3 6 0 -1.872902 -1.413007 -0.116841 4 6 0 -3.046963 -0.697337 0.167960 5 6 0 -3.046969 0.697311 0.167946 6 6 0 -1.872915 1.412985 -0.116871 7 6 0 0.660479 1.318668 -0.495317 8 6 0 0.660492 -1.318675 -0.495283 9 1 0 -1.879693 -2.501140 -0.112489 10 1 0 -3.961727 -1.241501 0.400608 11 1 0 -3.961738 1.241472 0.400584 12 1 0 -1.879716 2.501119 -0.112542 13 1 0 0.904896 1.595023 -1.538389 14 1 0 0.904913 -1.595055 -1.538346 15 16 0 1.686036 0.000010 0.139663 16 8 0 1.613040 0.000030 1.583052 17 8 0 2.983530 0.000007 -0.493558 18 1 0 0.759395 2.264881 0.068176 19 1 0 0.759415 -2.264872 0.068236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424675 0.000000 3 C 2.440870 1.389866 0.000000 4 C 2.790469 2.408277 1.404177 0.000000 5 C 2.408277 2.790469 2.431662 1.394648 0.000000 6 C 1.389866 2.440870 2.825992 2.431662 1.404178 7 C 1.494206 2.447449 3.744771 4.271925 3.817221 8 C 2.447449 1.494206 2.563240 3.817221 4.271924 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879789 3.393425 2.158786 1.089510 2.156364 11 H 3.393426 3.879789 3.417195 2.156364 1.089510 12 H 2.158422 3.432983 3.914134 3.416323 2.166766 13 H 2.172733 3.043942 4.334190 4.876857 4.397125 14 H 3.043944 2.172733 3.125712 4.397125 4.876858 15 S 2.540785 2.540785 3.837766 4.784179 4.784179 16 O 3.108617 3.108619 4.127723 4.919800 4.919797 17 O 3.753152 3.753152 5.071830 6.106615 6.106615 18 H 2.174631 3.344017 4.526597 4.824215 4.117722 19 H 3.344016 2.174631 2.772909 4.117721 4.824213 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744771 2.637343 0.000000 9 H 3.914134 4.603256 2.827949 0.000000 10 H 3.417195 5.359285 4.708873 2.486930 0.000000 11 H 2.158786 4.708873 5.359285 4.313386 2.482973 12 H 1.088163 2.827949 4.603256 5.002259 4.313386 13 H 3.125713 1.106395 3.104422 5.154190 5.957315 14 H 4.334192 3.104423 1.106395 3.257007 5.250593 15 S 3.837765 1.787128 1.787128 4.362769 5.788494 16 O 4.127718 2.639280 2.639281 4.618430 5.832460 17 O 5.071830 2.671224 2.671223 5.481961 7.111784 18 H 2.772909 1.105725 3.628931 5.450907 5.890180 19 H 4.526594 3.628931 1.105725 2.655820 4.842205 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250594 3.257010 0.000000 14 H 5.957317 5.154194 3.190077 0.000000 15 S 5.788493 4.362767 2.443379 2.443379 0.000000 16 O 5.832457 4.618422 3.576152 3.576153 1.445234 17 O 7.111784 5.481961 2.820721 2.820719 1.443766 18 H 4.842205 2.655818 1.746692 4.183443 2.448145 19 H 5.890177 5.450904 4.183442 1.746692 2.448145 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 2.855365 3.223660 0.000000 19 H 2.855367 3.223658 4.529753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727841 0.7162912 0.6392841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2506827200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936806816454E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 -0.000207156 -0.000002923 0.001052562 2 6 -0.000207151 0.000002948 0.001052577 3 6 -0.000469655 0.000041491 -0.000143489 4 6 -0.000796568 -0.000011815 -0.001533832 5 6 -0.000796580 0.000011782 -0.001533875 6 6 -0.000469668 -0.000041495 -0.000143555 7 6 -0.000224876 0.000149037 0.001540157 8 6 -0.000224871 -0.000148997 0.001540137 9 1 -0.000038947 0.000003505 -0.000013161 10 1 -0.000077210 0.000004329 -0.000227354 11 1 -0.000077211 -0.000004334 -0.000227361 12 1 -0.000038948 -0.000003505 -0.000013171 13 1 -0.000040643 0.000098866 0.000159048 14 1 -0.000040644 -0.000098860 0.000159047 15 16 0.001111085 -0.000000001 0.000218011 16 8 0.003395046 -0.000000041 0.000191745 17 8 -0.000740152 0.000000010 -0.002474841 18 1 -0.000027927 -0.000039688 0.000198680 19 1 -0.000027925 0.000039692 0.000198675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395046 RMS 0.000766005 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004371329 at pt 48 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74374 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700545 0.712243 -0.361677 2 6 0 -0.700539 -0.712259 -0.361661 3 6 0 -1.875976 -1.412865 -0.117837 4 6 0 -3.052297 -0.697344 0.157715 5 6 0 -3.052303 0.697318 0.157700 6 6 0 -1.875988 1.412844 -0.117867 7 6 0 0.658920 1.319639 -0.484956 8 6 0 0.658933 -1.319645 -0.484921 9 1 0 -1.882755 -2.501008 -0.113569 10 1 0 -3.968925 -1.241544 0.382807 11 1 0 -3.968936 1.241514 0.382783 12 1 0 -1.882778 2.500987 -0.113623 13 1 0 0.901857 1.603222 -1.526571 14 1 0 0.901874 -1.603254 -1.526529 15 16 0 1.688716 0.000010 0.140174 16 8 0 1.630083 0.000030 1.584195 17 8 0 2.979925 0.000007 -0.506085 18 1 0 0.757180 2.262471 0.084545 19 1 0 0.757201 -2.262461 0.084604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424503 0.000000 3 C 2.440734 1.389946 0.000000 4 C 2.790599 2.408473 1.404148 0.000000 5 C 2.408473 2.790599 2.431572 1.394662 0.000000 6 C 1.389946 2.440734 2.825709 2.431572 1.404148 7 C 1.494079 2.447844 3.745270 4.272514 3.817521 8 C 2.447844 1.494079 2.563045 3.817521 4.272514 9 H 3.432807 2.158427 1.088173 2.166709 3.416244 10 H 3.879928 3.393629 2.158803 1.089507 2.156398 11 H 3.393629 3.879928 3.417138 2.156398 1.089507 12 H 2.158427 3.432807 3.913861 3.416244 2.166709 13 H 2.172215 3.047318 4.335629 4.874912 4.392359 14 H 3.047320 2.172215 3.120435 4.392359 4.874913 15 S 2.543168 2.543169 3.843152 4.792058 4.792057 16 O 3.118573 3.118575 4.145556 4.944276 4.944274 17 O 3.751532 3.751532 5.072151 6.108570 6.108570 18 H 2.174232 3.342613 4.525767 4.824726 4.119129 19 H 3.342613 2.174232 2.774241 4.119128 4.824724 6 7 8 9 10 6 C 0.000000 7 C 2.563045 0.000000 8 C 3.745270 2.639283 0.000000 9 H 3.913861 4.603844 2.827313 0.000000 10 H 3.417138 5.360001 4.709152 2.486915 0.000000 11 H 2.158803 4.709153 5.360001 4.313350 2.483057 12 H 1.088173 2.827313 4.603844 5.001996 4.313350 13 H 3.120436 1.106527 3.112427 5.157068 5.955077 14 H 4.335631 3.112427 1.106527 3.249089 5.244147 15 S 3.843150 1.786809 1.786810 4.367481 5.797347 16 O 4.145552 2.639302 2.639303 4.634396 5.859499 17 O 5.072151 2.670007 2.670006 5.482226 7.114639 18 H 2.774241 1.105857 3.628429 5.449701 5.890938 19 H 4.525765 3.628429 1.105857 2.658110 4.844323 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244148 3.249092 0.000000 14 H 5.955079 5.157072 3.206477 0.000000 15 S 5.797346 4.367479 2.442842 2.442842 0.000000 16 O 5.859496 4.634390 3.574551 3.574551 1.445211 17 O 7.114639 5.482226 2.816036 2.816034 1.443908 18 H 4.844323 2.658108 1.746779 4.190504 2.447363 19 H 5.890935 5.449699 4.190504 1.746779 2.447363 16 17 18 19 16 O 0.000000 17 O 2.488241 0.000000 18 H 2.851237 3.226171 0.000000 19 H 2.851238 3.226170 4.524932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755893 0.7145429 0.6375778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1535123260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940676896989E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201601 -0.000002580 0.001013517 2 6 -0.000201597 0.000002604 0.001013530 3 6 -0.000447553 0.000040643 -0.000144671 4 6 -0.000750507 -0.000011829 -0.001484410 5 6 -0.000750518 0.000011796 -0.001484450 6 6 -0.000447566 -0.000040646 -0.000144731 7 6 -0.000217763 0.000145022 0.001504630 8 6 -0.000217759 -0.000144982 0.001504611 9 1 -0.000037095 0.000003435 -0.000013359 10 1 -0.000071847 0.000004272 -0.000219539 11 1 -0.000071848 -0.000004278 -0.000219546 12 1 -0.000037096 -0.000003436 -0.000013369 13 1 -0.000038782 0.000096695 0.000157012 14 1 -0.000038783 -0.000096689 0.000157011 15 16 0.001054734 0.000000000 0.000216566 16 8 0.003291328 -0.000000035 0.000159386 17 8 -0.000760780 0.000000003 -0.002390468 18 1 -0.000027484 -0.000040302 0.000194142 19 1 -0.000027483 0.000040306 0.000194138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291328 RMS 0.000741642 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004540011 at pt 48 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.98804 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701805 0.712157 -0.354713 2 6 0 -0.701798 -0.712173 -0.354696 3 6 0 -1.878997 -1.412725 -0.118869 4 6 0 -3.057488 -0.697353 0.147479 5 6 0 -3.057494 0.697326 0.147464 6 6 0 -1.879010 1.412703 -0.118900 7 6 0 0.657359 1.320611 -0.474509 8 6 0 0.657372 -1.320617 -0.474475 9 1 0 -1.885764 -2.500878 -0.114696 10 1 0 -3.975904 -1.241585 0.365060 11 1 0 -3.975915 1.241555 0.365034 12 1 0 -1.885787 2.500856 -0.114751 13 1 0 0.898876 1.611521 -1.514573 14 1 0 0.898893 -1.611552 -1.514531 15 16 0 1.691337 0.000010 0.140697 16 8 0 1.647137 0.000029 1.585213 17 8 0 2.976103 0.000007 -0.518582 18 1 0 0.754935 2.259962 0.101085 19 1 0 0.754956 -2.259952 0.101144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424330 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790727 2.408666 1.404115 0.000000 5 C 2.408667 2.790727 2.431482 1.394679 0.000000 6 C 1.390030 2.440599 2.825428 2.431482 1.404115 7 C 1.493953 2.448239 3.745758 4.273071 3.817784 8 C 2.448239 1.493953 2.562832 3.817783 4.273071 9 H 3.432631 2.158435 1.088182 2.166651 3.416166 10 H 3.880066 3.393832 2.158818 1.089504 2.156433 11 H 3.393832 3.880065 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913589 3.416166 2.166651 13 H 2.171707 3.050741 4.337122 4.873000 4.387595 14 H 3.050743 2.171707 3.115136 4.387595 4.873002 15 S 2.545528 2.545528 3.848438 4.799760 4.799760 16 O 3.128572 3.128574 4.163339 4.968593 4.968591 17 O 3.749802 3.749802 5.072236 6.110169 6.110169 18 H 2.173832 3.341167 4.524887 4.825188 4.120510 19 H 3.341166 2.173832 2.775592 4.120509 4.825186 6 7 8 9 10 6 C 0.000000 7 C 2.562832 0.000000 8 C 3.745758 2.641228 0.000000 9 H 3.913589 4.604424 2.826658 0.000000 10 H 3.417079 5.360677 4.709386 2.486900 0.000000 11 H 2.158818 4.709386 5.360677 4.313314 2.483141 12 H 1.088182 2.826658 4.604423 5.001734 4.313314 13 H 3.115138 1.106658 3.120506 5.160009 5.952875 14 H 4.337124 3.120507 1.106658 3.241103 5.237689 15 S 3.848437 1.786498 1.786498 4.372106 5.805990 16 O 4.163335 2.639327 2.639328 4.650335 5.886338 17 O 5.072236 2.668803 2.668802 5.482271 7.117077 18 H 2.775591 1.105988 3.627855 5.448436 5.891635 19 H 4.524886 3.627855 1.105988 2.660458 4.846418 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237689 3.241106 0.000000 14 H 5.952877 5.160012 3.223072 0.000000 15 S 5.805989 4.372104 2.442310 2.442310 0.000000 16 O 5.886335 4.650329 3.572880 3.572880 1.445192 17 O 7.117076 5.482271 2.811378 2.811376 1.444047 18 H 4.846418 2.660456 1.746867 4.197566 2.446589 19 H 5.891633 5.448433 4.197565 1.746867 2.446590 16 17 18 19 16 O 0.000000 17 O 2.488393 0.000000 18 H 2.847096 3.228772 0.000000 19 H 2.847097 3.228772 4.519914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782939 0.7128350 0.6359126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0583708211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944425348632E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 -0.000195887 -0.000002234 0.000975746 2 6 -0.000195883 0.000002258 0.000975756 3 6 -0.000425981 0.000039802 -0.000145118 4 6 -0.000706303 -0.000011860 -0.001436017 5 6 -0.000706313 0.000011826 -0.001436054 6 6 -0.000425992 -0.000039806 -0.000145173 7 6 -0.000210644 0.000140945 0.001468858 8 6 -0.000210640 -0.000140906 0.001468839 9 1 -0.000035278 0.000003367 -0.000013459 10 1 -0.000066722 0.000004221 -0.000211935 11 1 -0.000066723 -0.000004226 -0.000211941 12 1 -0.000035280 -0.000003368 -0.000013468 13 1 -0.000037015 0.000094453 0.000154910 14 1 -0.000037015 -0.000094447 0.000154909 15 16 0.001000530 0.000000002 0.000214188 16 8 0.003188000 -0.000000029 0.000127928 17 8 -0.000778848 -0.000000002 -0.002306997 18 1 -0.000027003 -0.000040887 0.000189517 19 1 -0.000027002 0.000040890 0.000189512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188000 RMS 0.000717665 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004721498 at pt 48 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23233 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703065 0.712070 -0.347787 2 6 0 -0.703058 -0.712086 -0.347770 3 6 0 -1.881964 -1.412585 -0.119936 4 6 0 -3.062536 -0.697362 0.137253 5 6 0 -3.062543 0.697335 0.137238 6 6 0 -1.881977 1.412563 -0.119967 7 6 0 0.655799 1.321585 -0.463977 8 6 0 0.655811 -1.321590 -0.463943 9 1 0 -1.888717 -2.500748 -0.115866 10 1 0 -3.982669 -1.241626 0.347361 11 1 0 -3.982680 1.241596 0.347336 12 1 0 -1.888740 2.500726 -0.115921 13 1 0 0.895951 1.619914 -1.502393 14 1 0 0.895968 -1.619944 -1.502351 15 16 0 1.693897 0.000010 0.141230 16 8 0 1.664195 0.000029 1.586100 17 8 0 2.972066 0.000007 -0.531044 18 1 0 0.752662 2.257352 0.117793 19 1 0 0.752683 -2.257342 0.117851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424156 0.000000 3 C 2.440467 1.390117 0.000000 4 C 2.790854 2.408859 1.404080 0.000000 5 C 2.408859 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825148 2.431392 1.404080 7 C 1.493827 2.448635 3.746236 4.273598 3.818011 8 C 2.448635 1.493827 2.562601 3.818011 4.273598 9 H 3.432456 2.158443 1.088191 2.166592 3.416089 10 H 3.880201 3.394034 2.158832 1.089501 2.156468 11 H 3.394034 3.880201 3.417020 2.156468 1.089501 12 H 2.158443 3.432456 3.913319 3.416089 2.166592 13 H 2.171209 3.054212 4.338669 4.871122 4.382832 14 H 3.054213 2.171209 3.109819 4.382832 4.871124 15 S 2.547861 2.547862 3.853624 4.807287 4.807286 16 O 3.138606 3.138607 4.181063 4.992745 4.992744 17 O 3.747961 3.747960 5.072084 6.111413 6.111413 18 H 2.173432 3.339676 4.523960 4.825604 4.121871 19 H 3.339675 2.173431 2.776963 4.121870 4.825603 6 7 8 9 10 6 C 0.000000 7 C 2.562601 0.000000 8 C 3.746236 2.643175 0.000000 9 H 3.913319 4.604994 2.825986 0.000000 10 H 3.417020 5.361315 4.709576 2.486886 0.000000 11 H 2.158832 4.709576 5.361315 4.313278 2.483222 12 H 1.088191 2.825986 4.604993 5.001474 4.313278 13 H 3.109820 1.106789 3.128656 5.163011 5.950709 14 H 4.338671 3.128657 1.106789 3.233052 5.231220 15 S 3.853623 1.786193 1.786193 4.376644 5.814426 16 O 4.181059 2.639354 2.639355 4.666236 5.912974 17 O 5.072084 2.667613 2.667613 5.482094 7.119100 18 H 2.776963 1.106119 3.627206 5.447109 5.892276 19 H 4.523958 3.627206 1.106119 2.662868 4.848496 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231220 3.233054 0.000000 14 H 5.950711 5.163014 3.239858 0.000000 15 S 5.814425 4.376642 2.441783 2.441782 0.000000 16 O 5.912971 4.666231 3.571137 3.571137 1.445176 17 O 7.119100 5.482095 2.806755 2.806753 1.444184 18 H 4.848496 2.662867 1.746958 4.204620 2.445826 19 H 5.892274 5.447107 4.204620 1.746958 2.445826 16 17 18 19 16 O 0.000000 17 O 2.488539 0.000000 18 H 2.842943 3.231463 0.000000 19 H 2.842944 3.231462 4.514694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809013 0.7111673 0.6342879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9652763802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948054105936E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190091 -0.000001835 0.000939137 2 6 -0.000190087 0.000001859 0.000939148 3 6 -0.000404896 0.000038967 -0.000144978 4 6 -0.000663921 -0.000011841 -0.001388566 5 6 -0.000663930 0.000011807 -0.001388599 6 6 -0.000404907 -0.000038972 -0.000145027 7 6 -0.000203541 0.000136807 0.001432872 8 6 -0.000203537 -0.000136767 0.001432855 9 1 -0.000033503 0.000003300 -0.000013482 10 1 -0.000061827 0.000004174 -0.000204527 11 1 -0.000061828 -0.000004179 -0.000204532 12 1 -0.000033504 -0.000003301 -0.000013490 13 1 -0.000035337 0.000092148 0.000152743 14 1 -0.000035337 -0.000092143 0.000152742 15 16 0.000948366 0.000000001 0.000211116 16 8 0.003085306 -0.000000023 0.000097511 17 8 -0.000794446 -0.000000006 -0.002224542 18 1 -0.000026490 -0.000041439 0.000184811 19 1 -0.000026489 0.000041442 0.000184807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085306 RMS 0.000694079 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004914825 at pt 48 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.47662 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704326 0.711983 -0.340899 2 6 0 -0.704319 -0.711998 -0.340882 3 6 0 -1.884876 -1.412446 -0.121035 4 6 0 -3.067443 -0.697373 0.127035 5 6 0 -3.067449 0.697346 0.127020 6 6 0 -1.884889 1.412425 -0.121067 7 6 0 0.654238 1.322559 -0.453364 8 6 0 0.654251 -1.322564 -0.453330 9 1 0 -1.891613 -2.500619 -0.117074 10 1 0 -3.989221 -1.241666 0.329710 11 1 0 -3.989232 1.241635 0.329683 12 1 0 -1.891636 2.500597 -0.117129 13 1 0 0.893080 1.628399 -1.490033 14 1 0 0.893097 -1.628429 -1.489991 15 16 0 1.696399 0.000010 0.141771 16 8 0 1.681253 0.000029 1.586855 17 8 0 2.967816 0.000007 -0.543468 18 1 0 0.750363 2.254639 0.134664 19 1 0 0.750384 -2.254628 0.134722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440336 1.390207 0.000000 4 C 2.790980 2.409049 1.404042 0.000000 5 C 2.409049 2.790980 2.431303 1.394718 0.000000 6 C 1.390207 2.440336 2.824871 2.431303 1.404042 7 C 1.493702 2.449031 3.746704 4.274096 3.818206 8 C 2.449031 1.493702 2.562355 3.818206 4.274096 9 H 3.432282 2.158453 1.088201 2.166532 3.416014 10 H 3.880335 3.394234 2.158843 1.089498 2.156505 11 H 3.394234 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432282 3.913051 3.416014 2.166532 13 H 2.170722 3.057727 4.340269 4.869278 4.378072 14 H 3.057728 2.170722 3.104484 4.378072 4.869279 15 S 2.550167 2.550167 3.858708 4.814639 4.814638 16 O 3.148666 3.148667 4.198720 5.016728 5.016726 17 O 3.746007 3.746007 5.071695 6.112304 6.112304 18 H 2.173031 3.338140 4.522983 4.825979 4.123216 19 H 3.338139 2.173031 2.778359 4.123216 4.825978 6 7 8 9 10 6 C 0.000000 7 C 2.562355 0.000000 8 C 3.746704 2.645123 0.000000 9 H 3.913051 4.605555 2.825297 0.000000 10 H 3.416959 5.361918 4.709727 2.486873 0.000000 11 H 2.158843 4.709727 5.361918 4.313243 2.483302 12 H 1.088201 2.825297 4.605555 5.001216 4.313243 13 H 3.104485 1.106918 3.136874 5.166074 5.948580 14 H 4.340271 3.136874 1.106918 3.224938 5.224741 15 S 3.858707 1.785894 1.785894 4.381092 5.822658 16 O 4.198717 2.639381 2.639382 4.682092 5.939402 17 O 5.071695 2.666440 2.666440 5.481696 7.120713 18 H 2.778358 1.106250 3.626480 5.445722 5.892864 19 H 4.522982 3.626479 1.106250 2.665344 4.850563 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224742 3.224940 0.000000 14 H 5.948581 5.166076 3.256828 0.000000 15 S 5.822657 4.381091 2.441261 2.441261 0.000000 16 O 5.939399 4.682087 3.569320 3.569320 1.445163 17 O 7.120713 5.481696 2.802173 2.802172 1.444318 18 H 4.850564 2.665343 1.747050 4.211662 2.445074 19 H 5.892862 5.445720 4.211661 1.747050 2.445074 16 17 18 19 16 O 0.000000 17 O 2.488678 0.000000 18 H 2.838782 3.234243 0.000000 19 H 2.838782 3.234242 4.509267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834142 0.7095399 0.6327035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8742407492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951565106837E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 -0.000184212 -0.000001438 0.000903587 2 6 -0.000184209 0.000001461 0.000903594 3 6 -0.000384392 0.000038142 -0.000144338 4 6 -0.000623262 -0.000011838 -0.001342024 5 6 -0.000623269 0.000011804 -0.001342050 6 6 -0.000384401 -0.000038145 -0.000144380 7 6 -0.000196468 0.000132594 0.001396736 8 6 -0.000196465 -0.000132556 0.001396721 9 1 -0.000031772 0.000003234 -0.000013439 10 1 -0.000057151 0.000004131 -0.000197291 11 1 -0.000057151 -0.000004136 -0.000197296 12 1 -0.000031772 -0.000003234 -0.000013445 13 1 -0.000033735 0.000089781 0.000150519 14 1 -0.000033735 -0.000089776 0.000150519 15 16 0.000898189 0.000000001 0.000207470 16 8 0.002983439 -0.000000017 0.000068215 17 8 -0.000807731 -0.000000010 -0.002143157 18 1 -0.000025951 -0.000041957 0.000180031 19 1 -0.000025951 0.000041961 0.000180027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983439 RMS 0.000670891 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005122826 at pt 48 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72091 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705585 0.711896 -0.334046 2 6 0 -0.705578 -0.711911 -0.334029 3 6 0 -1.887731 -1.412308 -0.122164 4 6 0 -3.072209 -0.697384 0.116826 5 6 0 -3.072216 0.697357 0.116810 6 6 0 -1.887745 1.412287 -0.122196 7 6 0 0.652679 1.323532 -0.442668 8 6 0 0.652691 -1.323537 -0.442634 9 1 0 -1.894450 -2.500491 -0.118316 10 1 0 -3.995563 -1.241705 0.312102 11 1 0 -3.995574 1.241674 0.312076 12 1 0 -1.894474 2.500469 -0.118372 13 1 0 0.890262 1.636973 -1.477492 14 1 0 0.890279 -1.637003 -1.477450 15 16 0 1.698840 0.000010 0.142319 16 8 0 1.698306 0.000029 1.587473 17 8 0 2.963353 0.000007 -0.555851 18 1 0 0.748039 2.251820 0.151694 19 1 0 0.748060 -2.251808 0.151752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423807 0.000000 3 C 2.440207 1.390299 0.000000 4 C 2.791105 2.409237 1.404002 0.000000 5 C 2.409237 2.791105 2.431214 1.394741 0.000000 6 C 1.390299 2.440207 2.824595 2.431214 1.404002 7 C 1.493579 2.449427 3.747163 4.274567 3.818370 8 C 2.449427 1.493579 2.562095 3.818370 4.274567 9 H 3.432108 2.158464 1.088210 2.166472 3.415940 10 H 3.880467 3.394432 2.158853 1.089495 2.156542 11 H 3.394432 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912785 3.415940 2.166472 13 H 2.170245 3.061286 4.341921 4.867468 4.373318 14 H 3.061287 2.170245 3.099133 4.373318 4.867470 15 S 2.552443 2.552443 3.863689 4.821817 4.821817 16 O 3.158747 3.158748 4.216304 5.040536 5.040535 17 O 3.743940 3.743939 5.071068 6.112843 6.112843 18 H 2.172632 3.336559 4.521959 4.826314 4.124550 19 H 3.336559 2.172632 2.779781 4.124549 4.826313 6 7 8 9 10 6 C 0.000000 7 C 2.562095 0.000000 8 C 3.747163 2.647069 0.000000 9 H 3.912785 4.606107 2.824594 0.000000 10 H 3.416897 5.362487 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362487 4.313207 2.483380 12 H 1.088210 2.824594 4.606107 5.000960 4.313207 13 H 3.099134 1.107046 3.145154 5.169196 5.946488 14 H 4.341923 3.145154 1.107046 3.216764 5.218257 15 S 3.863688 1.785602 1.785602 4.385450 5.830687 16 O 4.216302 2.639408 2.639408 4.697895 5.965620 17 O 5.071068 2.665285 2.665284 5.481074 7.121916 18 H 2.779781 1.106380 3.625671 5.444273 5.893403 19 H 4.521958 3.625671 1.106381 2.667890 4.852625 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218257 3.216766 0.000000 14 H 5.946489 5.169198 3.273976 0.000000 15 S 5.830686 4.385449 2.440745 2.440745 0.000000 16 O 5.965617 4.697891 3.567427 3.567427 1.445155 17 O 7.121916 5.481074 2.797639 2.797638 1.444449 18 H 4.852626 2.667889 1.747144 4.218683 2.444332 19 H 5.893402 5.444271 4.218682 1.747144 2.444332 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 2.834613 3.237113 0.000000 19 H 2.834614 3.237112 4.503628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858353 0.7079524 0.6311591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7852745955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954960293097E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 -0.000178259 -0.000001082 0.000869017 2 6 -0.000178256 0.000001105 0.000869026 3 6 -0.000364516 0.000037324 -0.000143270 4 6 -0.000584249 -0.000011878 -0.001296338 5 6 -0.000584257 0.000011844 -0.001296366 6 6 -0.000364524 -0.000037329 -0.000143309 7 6 -0.000189452 0.000128339 0.001360485 8 6 -0.000189450 -0.000128302 0.001360471 9 1 -0.000030087 0.000003168 -0.000013345 10 1 -0.000052687 0.000004090 -0.000190223 11 1 -0.000052687 -0.000004095 -0.000190227 12 1 -0.000030088 -0.000003168 -0.000013351 13 1 -0.000032206 0.000087354 0.000148239 14 1 -0.000032206 -0.000087348 0.000148239 15 16 0.000849936 0.000000003 0.000203386 16 8 0.002882546 -0.000000017 0.000040134 17 8 -0.000818778 -0.000000012 -0.002062935 18 1 -0.000025390 -0.000042441 0.000175186 19 1 -0.000025390 0.000042443 0.000175182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882546 RMS 0.000648106 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005344434 at pt 48 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96520 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706841 0.711809 -0.327227 2 6 0 -0.706835 -0.711824 -0.327210 3 6 0 -1.890529 -1.412172 -0.123322 4 6 0 -3.076835 -0.697397 0.106625 5 6 0 -3.076841 0.697369 0.106609 6 6 0 -1.890543 1.412150 -0.123354 7 6 0 0.651120 1.324504 -0.431893 8 6 0 0.651133 -1.324509 -0.431859 9 1 0 -1.897228 -2.500364 -0.119591 10 1 0 -4.001697 -1.241744 0.294538 11 1 0 -4.001708 1.241712 0.294511 12 1 0 -1.897252 2.500342 -0.119648 13 1 0 0.887495 1.645633 -1.464771 14 1 0 0.887512 -1.645662 -1.464728 15 16 0 1.701223 0.000010 0.142874 16 8 0 1.715350 0.000029 1.587954 17 8 0 2.958677 0.000007 -0.568190 18 1 0 0.745691 2.248892 0.168880 19 1 0 0.745712 -2.248880 0.168938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 0.000000 3 C 2.440080 1.390393 0.000000 4 C 2.791228 2.409424 1.403959 0.000000 5 C 2.409424 2.791228 2.431125 1.394766 0.000000 6 C 1.390393 2.440080 2.824322 2.431125 1.403959 7 C 1.493456 2.449823 3.747612 4.275013 3.818505 8 C 2.449823 1.493456 2.561821 3.818505 4.275013 9 H 3.431936 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394628 2.158861 1.089493 2.156579 11 H 3.394628 3.880597 3.416835 2.156579 1.089493 12 H 2.158476 3.431936 3.912522 3.415867 2.166411 13 H 2.169779 3.064887 4.343624 4.865694 4.368569 14 H 3.064888 2.169779 3.093768 4.368570 4.865695 15 S 2.554687 2.554687 3.868566 4.828823 4.828822 16 O 3.168842 3.168843 4.233809 5.064166 5.064165 17 O 3.741758 3.741757 5.070203 6.113031 6.113031 18 H 2.172233 3.334932 4.520888 4.826613 4.125876 19 H 3.334932 2.172233 2.781234 4.125875 4.826612 6 7 8 9 10 6 C 0.000000 7 C 2.561821 0.000000 8 C 3.747612 2.649013 0.000000 9 H 3.912522 4.606650 2.823879 0.000000 10 H 3.416835 5.363025 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363025 4.313171 2.483456 12 H 1.088219 2.823879 4.606650 5.000706 4.313171 13 H 3.093768 1.107173 3.153492 5.172376 5.944434 14 H 4.343626 3.153492 1.107173 3.208533 5.211768 15 S 3.868565 1.785317 1.785317 4.389716 5.838514 16 O 4.233807 2.639432 2.639432 4.713639 5.991623 17 O 5.070203 2.664148 2.664148 5.480229 7.122713 18 H 2.781234 1.106510 3.624779 5.442763 5.893896 19 H 4.520887 3.624778 1.106510 2.670510 4.854687 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211768 3.208535 0.000000 14 H 5.944436 5.172378 3.291294 0.000000 15 S 5.838513 4.389715 2.440235 2.440235 0.000000 16 O 5.991621 4.713635 3.565457 3.565457 1.445149 17 O 7.122713 5.480229 2.793159 2.793158 1.444577 18 H 4.854687 2.670509 1.747239 4.225676 2.443601 19 H 5.893895 5.442761 4.225676 1.747239 2.443601 16 17 18 19 16 O 0.000000 17 O 2.488939 0.000000 18 H 2.830440 3.240072 0.000000 19 H 2.830441 3.240072 4.497772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881667 0.7064048 0.6296543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6983850493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958241609621E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-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 -0.000172340 -0.000000611 0.000835394 2 6 -0.000172337 0.000000633 0.000835401 3 6 -0.000345102 0.000036514 -0.000141880 4 6 -0.000546924 -0.000011804 -0.001251469 5 6 -0.000546931 0.000011771 -0.001251493 6 6 -0.000345110 -0.000036519 -0.000141916 7 6 -0.000182496 0.000124030 0.001324165 8 6 -0.000182493 -0.000123994 0.001324152 9 1 -0.000028452 0.000003103 -0.000013211 10 1 -0.000048426 0.000004051 -0.000183313 11 1 -0.000048427 -0.000004056 -0.000183318 12 1 -0.000028453 -0.000003104 -0.000013216 13 1 -0.000030743 0.000084875 0.000145910 14 1 -0.000030742 -0.000084869 0.000145909 15 16 0.000803546 0.000000002 0.000198952 16 8 0.002782747 -0.000000013 0.000013298 17 8 -0.000827694 -0.000000013 -0.001983927 18 1 -0.000024813 -0.000042889 0.000170282 19 1 -0.000024812 0.000042891 0.000170279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782747 RMS 0.000625725 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005581277 at pt 48 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.20949 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708095 0.711722 -0.320442 2 6 0 -0.708088 -0.711737 -0.320425 3 6 0 -1.893269 -1.412037 -0.124507 4 6 0 -3.081321 -0.697410 0.096432 5 6 0 -3.081328 0.697382 0.096416 6 6 0 -1.893282 1.412015 -0.124540 7 6 0 0.649564 1.325473 -0.421039 8 6 0 0.649577 -1.325477 -0.421006 9 1 0 -1.899945 -2.500238 -0.120896 10 1 0 -4.007624 -1.241781 0.277016 11 1 0 -4.007636 1.241749 0.276989 12 1 0 -1.899969 2.500217 -0.120953 13 1 0 0.884778 1.654374 -1.451869 14 1 0 0.884795 -1.654403 -1.451826 15 16 0 1.703547 0.000010 0.143434 16 8 0 1.732381 0.000029 1.588294 17 8 0 2.953790 0.000007 -0.580482 18 1 0 0.743321 2.245853 0.186217 19 1 0 0.743342 -2.245841 0.186275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423458 0.000000 3 C 2.439955 1.390488 0.000000 4 C 2.791351 2.409608 1.403914 0.000000 5 C 2.409608 2.791351 2.431037 1.394792 0.000000 6 C 1.390488 2.439955 2.824053 2.431037 1.403914 7 C 1.493335 2.450217 3.748051 4.275434 3.818614 8 C 2.450217 1.493335 2.561536 3.818614 4.275434 9 H 3.431765 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394823 2.158867 1.089490 2.156617 11 H 3.394823 3.880725 3.416772 2.156617 1.089490 12 H 2.158489 3.431765 3.912261 3.415796 2.166350 13 H 2.169323 3.068528 4.345378 4.863955 4.363830 14 H 3.068529 2.169323 3.088390 4.363830 4.863956 15 S 2.556898 2.556899 3.873338 4.835655 4.835655 16 O 3.178947 3.178948 4.251229 5.087612 5.087611 17 O 3.739459 3.739459 5.069098 6.112869 6.112869 18 H 2.171836 3.333258 4.519769 4.826877 4.127198 19 H 3.333258 2.171836 2.782720 4.127197 4.826876 6 7 8 9 10 6 C 0.000000 7 C 2.561536 0.000000 8 C 3.748051 2.650950 0.000000 9 H 3.912261 4.607185 2.823153 0.000000 10 H 3.416772 5.363532 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363532 4.313136 2.483530 12 H 1.088228 2.823153 4.607185 5.000455 4.313136 13 H 3.088390 1.107299 3.161884 5.175613 5.942420 14 H 4.345379 3.161885 1.107299 3.200248 5.205278 15 S 3.873337 1.785038 1.785038 4.393889 5.846141 16 O 4.251227 2.639453 2.639454 4.729319 6.017408 17 O 5.069098 2.663032 2.663032 5.479159 7.123105 18 H 2.782720 1.106639 3.623798 5.441191 5.894346 19 H 4.519768 3.623798 1.106639 2.673207 4.856753 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205278 3.200250 0.000000 14 H 5.942421 5.175615 3.308776 0.000000 15 S 5.846140 4.393888 2.439732 2.439732 0.000000 16 O 6.017406 4.729316 3.563408 3.563408 1.445147 17 O 7.123105 5.479159 2.788737 2.788736 1.444701 18 H 4.856753 2.673206 1.747336 4.232635 2.442883 19 H 5.894345 5.441190 4.232635 1.747336 2.442883 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 2.826267 3.243120 0.000000 19 H 2.826267 3.243120 4.491694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904107 0.7048969 0.6281889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6135785315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961411003467E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 -0.000166394 -0.000000170 0.000802654 2 6 -0.000166392 0.000000190 0.000802659 3 6 -0.000326314 0.000035713 -0.000140185 4 6 -0.000511157 -0.000011760 -0.001207415 5 6 -0.000511163 0.000011728 -0.001207437 6 6 -0.000326321 -0.000035718 -0.000140216 7 6 -0.000175611 0.000119689 0.001287815 8 6 -0.000175610 -0.000119654 0.001287804 9 1 -0.000026867 0.000003039 -0.000013041 10 1 -0.000044364 0.000004014 -0.000176553 11 1 -0.000044364 -0.000004019 -0.000176557 12 1 -0.000026867 -0.000003040 -0.000013046 13 1 -0.000029343 0.000082347 0.000143532 14 1 -0.000029343 -0.000082342 0.000143532 15 16 0.000758967 0.000000003 0.000194243 16 8 0.002684140 -0.000000010 -0.000012248 17 8 -0.000834557 -0.000000015 -0.001906195 18 1 -0.000024220 -0.000043298 0.000165328 19 1 -0.000024220 0.000043302 0.000165325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684140 RMS 0.000603750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005834068 at pt 48 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45378 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709344 0.711635 -0.313690 2 6 0 -0.709337 -0.711650 -0.313673 3 6 0 -1.895948 -1.411904 -0.125719 4 6 0 -3.085668 -0.697424 0.086247 5 6 0 -3.085675 0.697396 0.086232 6 6 0 -1.895961 1.411882 -0.125751 7 6 0 0.648010 1.326438 -0.410108 8 6 0 0.648023 -1.326442 -0.410074 9 1 0 -1.902600 -2.500114 -0.122229 10 1 0 -4.013347 -1.241818 0.259536 11 1 0 -4.013359 1.241785 0.259508 12 1 0 -1.902624 2.500093 -0.122286 13 1 0 0.882111 1.663194 -1.438786 14 1 0 0.882127 -1.663222 -1.438744 15 16 0 1.705811 0.000010 0.143999 16 8 0 1.749395 0.000029 1.588491 17 8 0 2.948691 0.000007 -0.592724 18 1 0 0.740929 2.242702 0.203702 19 1 0 0.740951 -2.242689 0.203759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423285 0.000000 3 C 2.439832 1.390585 0.000000 4 C 2.791471 2.409790 1.403868 0.000000 5 C 2.409790 2.791471 2.430949 1.394819 0.000000 6 C 1.390585 2.439832 2.823786 2.430949 1.403868 7 C 1.493215 2.450611 3.748482 4.275832 3.818697 8 C 2.450611 1.493215 2.561240 3.818697 4.275832 9 H 3.431596 2.158502 1.088237 2.166289 3.415727 10 H 3.880851 3.395015 2.158873 1.089488 2.156655 11 H 3.395015 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431596 3.912003 3.415727 2.166289 13 H 2.168878 3.072209 4.347181 4.862253 4.359101 14 H 3.072210 2.168878 3.083002 4.359101 4.862254 15 S 2.559075 2.559075 3.878004 4.842316 4.842315 16 O 3.189056 3.189056 4.268559 5.110872 5.110871 17 O 3.737044 3.737044 5.067753 6.112357 6.112357 18 H 2.171440 3.331538 4.518604 4.827109 4.128519 19 H 3.331537 2.171440 2.784240 4.128519 4.827108 6 7 8 9 10 6 C 0.000000 7 C 2.561240 0.000000 8 C 3.748482 2.652881 0.000000 9 H 3.912003 4.607710 2.822417 0.000000 10 H 3.416708 5.364011 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364011 4.313101 2.483603 12 H 1.088237 2.822417 4.607710 5.000207 4.313101 13 H 3.083002 1.107423 3.170326 5.178906 5.940446 14 H 4.347182 3.170327 1.107423 3.191913 5.198789 15 S 3.878004 1.784766 1.784766 4.397969 5.853568 16 O 4.268557 2.639471 2.639472 4.744928 6.042972 17 O 5.067753 2.661936 2.661936 5.477864 7.123093 18 H 2.784240 1.106768 3.622726 5.439557 5.894755 19 H 4.518603 3.622726 1.106768 2.675985 4.858827 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198789 3.191914 0.000000 14 H 5.940447 5.178908 3.326415 0.000000 15 S 5.853568 4.397968 2.439236 2.439236 0.000000 16 O 6.042970 4.744926 3.561278 3.561279 1.445149 17 O 7.123093 5.477865 2.784379 2.784379 1.444823 18 H 4.858828 2.675984 1.747435 4.239552 2.442176 19 H 5.894754 5.439556 4.239552 1.747435 2.442176 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 2.822096 3.246258 0.000000 19 H 2.822096 3.246258 4.485390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925692 0.7034287 0.6267626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5308602786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964470422516E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000160462 0.000000285 0.000770766 2 6 -0.000160460 -0.000000264 0.000770772 3 6 -0.000308108 0.000034922 -0.000138235 4 6 -0.000476929 -0.000011701 -0.001164156 5 6 -0.000476933 0.000011670 -0.001164174 6 6 -0.000308114 -0.000034926 -0.000138262 7 6 -0.000168809 0.000115323 0.001251471 8 6 -0.000168807 -0.000115290 0.001251461 9 1 -0.000025332 0.000002976 -0.000012843 10 1 -0.000040493 0.000003978 -0.000169939 11 1 -0.000040493 -0.000003983 -0.000169942 12 1 -0.000025332 -0.000002977 -0.000012847 13 1 -0.000028003 0.000079774 0.000141110 14 1 -0.000028003 -0.000079769 0.000141110 15 16 0.000716152 0.000000003 0.000189317 16 8 0.002586806 -0.000000007 -0.000036480 17 8 -0.000839449 -0.000000016 -0.001829784 18 1 -0.000023616 -0.000043670 0.000160329 19 1 -0.000023616 0.000043673 0.000160326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586806 RMS 0.000582183 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006103943 at pt 48 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.69807 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710588 0.711549 -0.306971 2 6 0 -0.710581 -0.711563 -0.306953 3 6 0 -1.898567 -1.411772 -0.126955 4 6 0 -3.089876 -0.697438 0.076072 5 6 0 -3.089883 0.697410 0.076056 6 6 0 -1.898580 1.411750 -0.126988 7 6 0 0.646459 1.327399 -0.399101 8 6 0 0.646472 -1.327403 -0.399067 9 1 0 -1.905192 -2.499992 -0.123588 10 1 0 -4.018868 -1.241854 0.242097 11 1 0 -4.018879 1.241820 0.242069 12 1 0 -1.905216 2.499970 -0.123646 13 1 0 0.879492 1.672088 -1.425523 14 1 0 0.879509 -1.672116 -1.425480 15 16 0 1.708016 0.000010 0.144569 16 8 0 1.766390 0.000029 1.588543 17 8 0 2.943383 0.000006 -0.604914 18 1 0 0.738518 2.239434 0.221330 19 1 0 0.738539 -2.239421 0.221386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423112 0.000000 3 C 2.439711 1.390684 0.000000 4 C 2.791590 2.409969 1.403820 0.000000 5 C 2.409969 2.791590 2.430863 1.394848 0.000000 6 C 1.390684 2.439711 2.823522 2.430863 1.403820 7 C 1.493096 2.451003 3.748903 4.276208 3.818757 8 C 2.451003 1.493096 2.560934 3.818757 4.276208 9 H 3.431428 2.158516 1.088245 2.166227 3.415659 10 H 3.880975 3.395206 2.158876 1.089485 2.156693 11 H 3.395206 3.880975 3.416644 2.156693 1.089485 12 H 2.158516 3.431428 3.911749 3.415659 2.166227 13 H 2.168444 3.075927 4.349032 4.860589 4.354385 14 H 3.075928 2.168444 3.077605 4.354385 4.860590 15 S 2.561215 2.561216 3.882563 4.848804 4.848804 16 O 3.199164 3.199165 4.285793 5.133941 5.133940 17 O 3.734510 3.734510 5.066166 6.111496 6.111496 18 H 2.171047 3.329769 4.517391 4.827310 4.129842 19 H 3.329768 2.171047 2.785799 4.129842 4.827309 6 7 8 9 10 6 C 0.000000 7 C 2.560934 0.000000 8 C 3.748903 2.654801 0.000000 9 H 3.911749 4.608226 2.821674 0.000000 10 H 3.416644 5.364463 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364463 4.313066 2.483674 12 H 1.088245 2.821674 4.608226 4.999962 4.313066 13 H 3.077605 1.107546 3.178813 5.182253 5.938513 14 H 4.349033 3.178814 1.107546 3.183529 5.192305 15 S 3.882563 1.784501 1.784501 4.401953 5.860797 16 O 4.285791 2.639486 2.639486 4.760463 6.068310 17 O 5.066166 2.660863 2.660862 5.476344 7.122680 18 H 2.785799 1.106895 3.621559 5.437861 5.895126 19 H 4.517391 3.621559 1.106895 2.678847 4.860915 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192305 3.183531 0.000000 14 H 5.938514 5.182255 3.344204 0.000000 15 S 5.860796 4.401953 2.438747 2.438747 0.000000 16 O 6.068309 4.760460 3.559068 3.559068 1.445154 17 O 7.122680 5.476344 2.780090 2.780090 1.444941 18 H 4.860915 2.678846 1.747535 4.246420 2.441483 19 H 5.895125 5.437860 4.246420 1.747535 2.441483 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 2.817930 3.249484 0.000000 19 H 2.817930 3.249483 4.478855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946441 0.7019999 0.6253752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4502347882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967421813664E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000154553 0.000000744 0.000739704 2 6 -0.000154551 -0.000000725 0.000739710 3 6 -0.000290492 0.000034141 -0.000136062 4 6 -0.000444195 -0.000011634 -0.001121684 5 6 -0.000444199 0.000011604 -0.001121699 6 6 -0.000290496 -0.000034146 -0.000136085 7 6 -0.000162094 0.000110944 0.001215167 8 6 -0.000162092 -0.000110912 0.001215159 9 1 -0.000023848 0.000002914 -0.000012621 10 1 -0.000036807 0.000003943 -0.000163466 11 1 -0.000036807 -0.000003948 -0.000163468 12 1 -0.000023849 -0.000002914 -0.000012624 13 1 -0.000026721 0.000077162 0.000138646 14 1 -0.000026721 -0.000077157 0.000138646 15 16 0.000675059 0.000000004 0.000184219 16 8 0.002490815 -0.000000005 -0.000059386 17 8 -0.000842444 -0.000000017 -0.001754735 18 1 -0.000023002 -0.000044001 0.000155292 19 1 -0.000023002 0.000044004 0.000155289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490815 RMS 0.000561024 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006392014 at pt 48 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94237 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711826 0.711463 -0.300283 2 6 0 -0.711819 -0.711478 -0.300265 3 6 0 -1.901124 -1.411642 -0.128216 4 6 0 -3.093946 -0.697453 0.065906 5 6 0 -3.093952 0.697425 0.065890 6 6 0 -1.901138 1.411620 -0.128249 7 6 0 0.644911 1.328353 -0.388019 8 6 0 0.644924 -1.328357 -0.387986 9 1 0 -1.907720 -2.499871 -0.124972 10 1 0 -4.024186 -1.241888 0.224700 11 1 0 -4.024198 1.241855 0.224672 12 1 0 -1.907744 2.499849 -0.125031 13 1 0 0.876921 1.681054 -1.412079 14 1 0 0.876938 -1.681081 -1.412036 15 16 0 1.710163 0.000010 0.145143 16 8 0 1.783360 0.000029 1.588449 17 8 0 2.937864 0.000006 -0.617049 18 1 0 0.736088 2.236049 0.239096 19 1 0 0.736109 -2.236035 0.239152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422941 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410146 1.403770 0.000000 5 C 2.410146 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823262 2.430777 1.403770 7 C 1.492979 2.451393 3.749315 4.276563 3.818796 8 C 2.451393 1.492979 2.560620 3.818796 4.276563 9 H 3.431262 2.158531 1.088254 2.166166 3.415593 10 H 3.881097 3.395394 2.158879 1.089483 2.156731 11 H 3.395394 3.881097 3.416579 2.156731 1.089483 12 H 2.158531 3.431262 3.911498 3.415593 2.166166 13 H 2.168021 3.079681 4.350932 4.858963 4.349684 14 H 3.079681 2.168021 3.072201 4.349684 4.858963 15 S 2.563318 2.563318 3.887014 4.855120 4.855120 16 O 3.209268 3.209269 4.302927 5.156814 5.156813 17 O 3.731856 3.731856 5.064338 6.110287 6.110287 18 H 2.170656 3.327951 4.516132 4.827482 4.131171 19 H 3.327951 2.170656 2.787397 4.131171 4.827482 6 7 8 9 10 6 C 0.000000 7 C 2.560620 0.000000 8 C 3.749315 2.656710 0.000000 9 H 3.911498 4.608733 2.820924 0.000000 10 H 3.416579 5.364889 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364889 4.313031 2.483743 12 H 1.088254 2.820924 4.608733 4.999720 4.313031 13 H 3.072202 1.107666 3.187341 5.185654 5.936623 14 H 4.350933 3.187341 1.107666 3.175102 5.185828 15 S 3.887014 1.784242 1.784242 4.405842 5.867827 16 O 4.302925 2.639496 2.639496 4.775917 6.093420 17 O 5.064338 2.659811 2.659811 5.474597 7.121867 18 H 2.787397 1.107022 3.620294 5.436102 5.895461 19 H 4.516132 3.620294 1.107022 2.681796 4.863018 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185828 3.175103 0.000000 14 H 5.936623 5.185655 3.362135 0.000000 15 S 5.867827 4.405842 2.438266 2.438266 0.000000 16 O 6.093419 4.775915 3.556775 3.556775 1.445161 17 O 7.121867 5.474597 2.775875 2.775874 1.445056 18 H 4.863019 2.681795 1.747636 4.253232 2.440803 19 H 5.895460 5.436101 4.253232 1.747636 2.440803 16 17 18 19 16 O 0.000000 17 O 2.489398 0.000000 18 H 2.813773 3.252797 0.000000 19 H 2.813773 3.252797 4.472084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966372 0.7006104 0.6240265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3717058683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970267120800E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 -0.000148682 0.000001210 0.000709447 2 6 -0.000148681 -0.000001192 0.000709450 3 6 -0.000273461 0.000033370 -0.000133693 4 6 -0.000412919 -0.000011557 -0.001079992 5 6 -0.000412923 0.000011528 -0.001080006 6 6 -0.000273464 -0.000033375 -0.000133712 7 6 -0.000155474 0.000106560 0.001178932 8 6 -0.000155471 -0.000106529 0.001178925 9 1 -0.000022416 0.000002852 -0.000012378 10 1 -0.000033302 0.000003909 -0.000157132 11 1 -0.000033302 -0.000003914 -0.000157134 12 1 -0.000022417 -0.000002853 -0.000012381 13 1 -0.000025493 0.000074514 0.000136142 14 1 -0.000025493 -0.000074510 0.000136142 15 16 0.000635647 0.000000003 0.000178986 16 8 0.002396224 -0.000000003 -0.000080959 17 8 -0.000843614 -0.000000017 -0.001681081 18 1 -0.000022380 -0.000044292 0.000150224 19 1 -0.000022380 0.000044295 0.000150221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396224 RMS 0.000540273 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006699619 at pt 48 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.18666 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713057 0.711378 -0.293626 2 6 0 -0.713050 -0.711392 -0.293609 3 6 0 -1.903619 -1.411514 -0.129500 4 6 0 -3.097877 -0.697469 0.055749 5 6 0 -3.097884 0.697440 0.055733 6 6 0 -1.903633 1.411492 -0.129534 7 6 0 0.643366 1.329301 -0.376864 8 6 0 0.643379 -1.329304 -0.376831 9 1 0 -1.910184 -2.499752 -0.126381 10 1 0 -4.029304 -1.241922 0.207344 11 1 0 -4.029316 1.241888 0.207315 12 1 0 -1.910208 2.499730 -0.126439 13 1 0 0.874398 1.690087 -1.398454 14 1 0 0.874415 -1.690114 -1.398412 15 16 0 1.712250 0.000010 0.145719 16 8 0 1.800304 0.000029 1.588207 17 8 0 2.932137 0.000006 -0.629127 18 1 0 0.733639 2.232543 0.256997 19 1 0 0.733661 -2.232529 0.257053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791823 2.410320 1.403720 0.000000 5 C 2.410320 2.791823 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823006 2.430692 1.403720 7 C 1.492864 2.451780 3.749719 4.276897 3.818814 8 C 2.451780 1.492864 2.560299 3.818814 4.276897 9 H 3.431099 2.158546 1.088262 2.166105 3.415528 10 H 3.881217 3.395579 2.158880 1.089480 2.156770 11 H 3.395579 3.881217 3.416515 2.156770 1.089480 12 H 2.158546 3.431099 3.911250 3.415528 2.166105 13 H 2.167609 3.083469 4.352878 4.857375 4.345000 14 H 3.083469 2.167609 3.066794 4.345000 4.857376 15 S 2.565382 2.565382 3.891357 4.861265 4.861265 16 O 3.219363 3.219363 4.319955 5.179489 5.179488 17 O 3.729082 3.729081 5.062267 6.108731 6.108731 18 H 2.170267 3.326084 4.514827 4.827628 4.132507 19 H 3.326084 2.170267 2.789038 4.132507 4.827627 6 7 8 9 10 6 C 0.000000 7 C 2.560299 0.000000 8 C 3.749718 2.658605 0.000000 9 H 3.911250 4.609230 2.820170 0.000000 10 H 3.416515 5.365290 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365290 4.312997 2.483810 12 H 1.088262 2.820170 4.609230 4.999481 4.312997 13 H 3.066794 1.107786 3.195905 5.189106 5.934775 14 H 4.352879 3.195905 1.107786 3.166633 5.179361 15 S 3.891356 1.783990 1.783990 4.409635 5.874661 16 O 4.319954 2.639502 2.639502 4.791287 6.118297 17 O 5.062267 2.658784 2.658783 5.472624 7.120655 18 H 2.789038 1.107147 3.618928 5.434280 5.895762 19 H 4.514826 3.618928 1.107147 2.684836 4.865142 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179362 3.166634 0.000000 14 H 5.934776 5.189107 3.380201 0.000000 15 S 5.874661 4.409634 2.437792 2.437792 0.000000 16 O 6.118296 4.791285 3.554398 3.554398 1.445172 17 O 7.120655 5.472624 2.771737 2.771737 1.445167 18 H 4.865142 2.684835 1.747738 4.259981 2.440136 19 H 5.895761 5.434279 4.259980 1.747738 2.440136 16 17 18 19 16 O 0.000000 17 O 2.489500 0.000000 18 H 2.809628 3.256198 0.000000 19 H 2.809629 3.256198 4.465072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985503 0.6992602 0.6227162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2952772746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973008282352E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 -0.000142871 0.000001699 0.000679973 2 6 -0.000142869 -0.000001682 0.000679976 3 6 -0.000256989 0.000032607 -0.000131152 4 6 -0.000383077 -0.000011444 -0.001039077 5 6 -0.000383080 0.000011416 -0.001039088 6 6 -0.000256991 -0.000032612 -0.000131169 7 6 -0.000148956 0.000102185 0.001142796 8 6 -0.000148955 -0.000102155 0.001142790 9 1 -0.000021033 0.000002792 -0.000012117 10 1 -0.000029978 0.000003875 -0.000150934 11 1 -0.000029978 -0.000003879 -0.000150936 12 1 -0.000021034 -0.000002793 -0.000012120 13 1 -0.000024321 0.000071836 0.000133601 14 1 -0.000024320 -0.000071832 0.000133601 15 16 0.000597912 0.000000004 0.000173640 16 8 0.002303083 -0.000000002 -0.000101193 17 8 -0.000843041 -0.000000017 -0.001608843 18 1 -0.000021751 -0.000044540 0.000145128 19 1 -0.000021751 0.000044542 0.000145126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303083 RMS 0.000519928 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007027905 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43095 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714280 0.711294 -0.287001 2 6 0 -0.714274 -0.711308 -0.286983 3 6 0 -1.906051 -1.411388 -0.130808 4 6 0 -3.101670 -0.697485 0.045602 5 6 0 -3.101677 0.697456 0.045586 6 6 0 -1.906064 1.411366 -0.130841 7 6 0 0.641826 1.330240 -0.365637 8 6 0 0.641839 -1.330243 -0.365604 9 1 0 -1.912582 -2.499634 -0.127812 10 1 0 -4.034223 -1.241955 0.190030 11 1 0 -4.034235 1.241921 0.190001 12 1 0 -1.912606 2.499612 -0.127871 13 1 0 0.871921 1.699184 -1.384649 14 1 0 0.871938 -1.699210 -1.384606 15 16 0 1.714279 0.000010 0.146299 16 8 0 1.817217 0.000029 1.587815 17 8 0 2.926200 0.000006 -0.641144 18 1 0 0.731174 2.228915 0.275028 19 1 0 0.731195 -2.228901 0.275084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422602 0.000000 3 C 2.439362 1.390983 0.000000 4 C 2.791937 2.410491 1.403668 0.000000 5 C 2.410491 2.791937 2.430608 1.394941 0.000000 6 C 1.390983 2.439362 2.822753 2.430608 1.403668 7 C 1.492750 2.452165 3.750113 4.277213 3.818813 8 C 2.452165 1.492750 2.559972 3.818813 4.277213 9 H 3.430937 2.158562 1.088270 2.166044 3.415464 10 H 3.881335 3.395761 2.158880 1.089478 2.156808 11 H 3.395761 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430937 3.911007 3.415464 2.166044 13 H 2.167209 3.087289 4.354871 4.855828 4.340335 14 H 3.087290 2.167209 3.061384 4.340335 4.855829 15 S 2.567406 2.567406 3.895589 4.867238 4.867238 16 O 3.229444 3.229445 4.336875 5.201961 5.201961 17 O 3.726184 3.726184 5.059953 6.106827 6.106827 18 H 2.169882 3.324167 4.513475 4.827748 4.133855 19 H 3.324167 2.169882 2.790724 4.133855 4.827747 6 7 8 9 10 6 C 0.000000 7 C 2.559972 0.000000 8 C 3.750113 2.660484 0.000000 9 H 3.911007 4.609718 2.819413 0.000000 10 H 3.416450 5.365668 4.709786 2.486793 0.000000 11 H 2.158880 4.709786 5.365668 4.312963 2.483876 12 H 1.088270 2.819413 4.609718 4.999247 4.312963 13 H 3.061384 1.107903 3.204500 5.192608 5.932973 14 H 4.354871 3.204500 1.107903 3.158127 5.172908 15 S 3.895589 1.783745 1.783745 4.413330 5.881298 16 O 4.336874 2.639504 2.639504 4.806568 6.142938 17 O 5.059953 2.657780 2.657779 5.470423 7.119046 18 H 2.790724 1.107271 3.617457 5.432394 5.896031 19 H 4.513475 3.617457 1.107271 2.687970 4.867290 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172908 3.158127 0.000000 14 H 5.932973 5.192609 3.398394 0.000000 15 S 5.881298 4.413329 2.437326 2.437326 0.000000 16 O 6.142937 4.806566 3.551936 3.551937 1.445186 17 O 7.119046 5.470423 2.767683 2.767683 1.445275 18 H 4.867290 2.687969 1.747842 4.266658 2.439484 19 H 5.896030 5.432393 4.266658 1.747842 2.439484 16 17 18 19 16 O 0.000000 17 O 2.489598 0.000000 18 H 2.805500 3.259685 0.000000 19 H 2.805501 3.259685 4.457816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003851 0.6979491 0.6214441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2209513232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975647229306E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000137104 0.000002169 0.000651270 2 6 -0.000137103 -0.000002152 0.000651274 3 6 -0.000241131 0.000031861 -0.000128450 4 6 -0.000354602 -0.000011352 -0.000998937 5 6 -0.000354604 0.000011325 -0.000998948 6 6 -0.000241133 -0.000031866 -0.000128464 7 6 -0.000142541 0.000097822 0.001106779 8 6 -0.000142539 -0.000097794 0.001106774 9 1 -0.000019704 0.000002733 -0.000011843 10 1 -0.000026816 0.000003842 -0.000144872 11 1 -0.000026816 -0.000003846 -0.000144873 12 1 -0.000019704 -0.000002733 -0.000011845 13 1 -0.000023198 0.000069129 0.000131023 14 1 -0.000023197 -0.000069125 0.000131023 15 16 0.000561744 0.000000003 0.000168224 16 8 0.002211439 -0.000000001 -0.000120101 17 8 -0.000840754 -0.000000017 -0.001538059 18 1 -0.000021118 -0.000044744 0.000140014 19 1 -0.000021118 0.000044747 0.000140011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211439 RMS 0.000499987 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007379188 at pt 48 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67524 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715495 0.711211 -0.280406 2 6 0 -0.715488 -0.711225 -0.280388 3 6 0 -1.908418 -1.411264 -0.132137 4 6 0 -3.105326 -0.697501 0.035466 5 6 0 -3.105333 0.697472 0.035449 6 6 0 -1.908431 1.411242 -0.132171 7 6 0 0.640290 1.331171 -0.354339 8 6 0 0.640303 -1.331173 -0.354306 9 1 0 -1.914915 -2.499519 -0.129264 10 1 0 -4.038945 -1.241987 0.172757 11 1 0 -4.038956 1.241952 0.172728 12 1 0 -1.914939 2.499497 -0.129324 13 1 0 0.869490 1.708340 -1.370663 14 1 0 0.869507 -1.708366 -1.370620 15 16 0 1.716248 0.000010 0.146881 16 8 0 1.834097 0.000029 1.587272 17 8 0 2.920056 0.000006 -0.653098 18 1 0 0.728692 2.225162 0.293184 19 1 0 0.728714 -2.225148 0.293240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422435 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792049 2.410659 1.403615 0.000000 5 C 2.410659 2.792049 2.430526 1.394973 0.000000 6 C 1.391084 2.439251 2.822505 2.430526 1.403615 7 C 1.492639 2.452546 3.750498 4.277511 3.818796 8 C 2.452546 1.492639 2.559639 3.818796 4.277511 9 H 3.430778 2.158578 1.088279 2.165983 3.415403 10 H 3.881450 3.395941 2.158879 1.089476 2.156847 11 H 3.395941 3.881450 3.416386 2.156847 1.089476 12 H 2.158578 3.430778 3.910767 3.415403 2.165983 13 H 2.166819 3.091140 4.356908 4.854321 4.335692 14 H 3.091141 2.166820 3.055974 4.335692 4.854322 15 S 2.569388 2.569388 3.899711 4.873039 4.873039 16 O 3.239508 3.239509 4.353680 5.224227 5.224226 17 O 3.723163 3.723163 5.057395 6.104577 6.104577 18 H 2.169500 3.322200 4.512077 4.827844 4.135216 19 H 3.322199 2.169500 2.792457 4.135216 4.827844 6 7 8 9 10 6 C 0.000000 7 C 2.559639 0.000000 8 C 3.750498 2.662344 0.000000 9 H 3.910767 4.610197 2.818655 0.000000 10 H 3.416386 5.366024 4.709683 2.486786 0.000000 11 H 2.158879 4.709683 5.366024 4.312929 2.483940 12 H 1.088279 2.818655 4.610197 4.999016 4.312929 13 H 3.055974 1.108018 3.213122 5.196158 5.931215 14 H 4.356909 3.213122 1.108018 3.149586 5.166471 15 S 3.899711 1.783506 1.783506 4.416927 5.887739 16 O 4.353679 2.639501 2.639501 4.821755 6.167339 17 O 5.057395 2.656800 2.656800 5.467995 7.117041 18 H 2.792457 1.107394 3.615879 5.430445 5.896269 19 H 4.512077 3.615879 1.107394 2.691200 4.869465 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166471 3.149587 0.000000 14 H 5.931216 5.196159 3.416707 0.000000 15 S 5.887739 4.416927 2.436869 2.436869 0.000000 16 O 6.167338 4.821754 3.549390 3.549390 1.445203 17 O 7.117041 5.467995 2.763716 2.763716 1.445379 18 H 4.869465 2.691200 1.747946 4.273257 2.438847 19 H 5.896269 5.430444 4.273256 1.747946 2.438847 16 17 18 19 16 O 0.000000 17 O 2.489691 0.000000 18 H 2.801392 3.263257 0.000000 19 H 2.801393 3.263257 4.450310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021434 0.6966769 0.6202101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1487309602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978185882119E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000131407 0.000002637 0.000623325 2 6 -0.000131406 -0.000002622 0.000623327 3 6 -0.000225855 0.000031130 -0.000125605 4 6 -0.000327473 -0.000011255 -0.000959571 5 6 -0.000327475 0.000011229 -0.000959580 6 6 -0.000225856 -0.000031134 -0.000125617 7 6 -0.000136235 0.000093485 0.001070909 8 6 -0.000136234 -0.000093458 0.001070905 9 1 -0.000018425 0.000002674 -0.000011555 10 1 -0.000023819 0.000003811 -0.000138944 11 1 -0.000023819 -0.000003814 -0.000138945 12 1 -0.000018426 -0.000002675 -0.000011557 13 1 -0.000022124 0.000066399 0.000128410 14 1 -0.000022124 -0.000066395 0.000128411 15 16 0.000527140 0.000000003 0.000162752 16 8 0.002121329 0.000000000 -0.000137685 17 8 -0.000836832 -0.000000017 -0.001468743 18 1 -0.000020480 -0.000044903 0.000134883 19 1 -0.000020480 0.000044905 0.000134881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121329 RMS 0.000480448 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007754745 at pt 48 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.91953 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716700 0.711128 -0.273841 2 6 0 -0.716693 -0.711142 -0.273824 3 6 0 -1.910720 -1.411142 -0.133488 4 6 0 -3.108844 -0.697518 0.025340 5 6 0 -3.108851 0.697489 0.025324 6 6 0 -1.910734 1.411120 -0.133522 7 6 0 0.638760 1.332090 -0.342972 8 6 0 0.638772 -1.332093 -0.342939 9 1 0 -1.917180 -2.499406 -0.130738 10 1 0 -4.043469 -1.242018 0.155526 11 1 0 -4.043481 1.241983 0.155497 12 1 0 -1.917204 2.499384 -0.130798 13 1 0 0.867105 1.717552 -1.356496 14 1 0 0.867122 -1.717578 -1.356454 15 16 0 1.718158 0.000010 0.147466 16 8 0 1.850939 0.000029 1.586576 17 8 0 2.913705 0.000006 -0.664987 18 1 0 0.726195 2.221283 0.311462 19 1 0 0.726217 -2.221268 0.311517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439142 1.391185 0.000000 4 C 2.792159 2.410824 1.403562 0.000000 5 C 2.410824 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439142 2.822262 2.430444 1.403562 7 C 1.492529 2.452923 3.750874 4.277791 3.818762 8 C 2.452923 1.492529 2.559303 3.818762 4.277791 9 H 3.430621 2.158594 1.088287 2.165923 3.415343 10 H 3.881563 3.396117 2.158877 1.089474 2.156885 11 H 3.396117 3.881563 3.416321 2.156885 1.089474 12 H 2.158594 3.430621 3.910532 3.415343 2.165923 13 H 2.166442 3.095021 4.358989 4.852856 4.331072 14 H 3.095021 2.166442 3.050566 4.331072 4.852856 15 S 2.571327 2.571327 3.903722 4.878669 4.878669 16 O 3.249551 3.249552 4.370367 5.246283 5.246282 17 O 3.720017 3.720017 5.054592 6.101982 6.101982 18 H 2.169123 3.320181 4.510633 4.827918 4.136593 19 H 3.320181 2.169122 2.794239 4.136593 4.827918 6 7 8 9 10 6 C 0.000000 7 C 2.559303 0.000000 8 C 3.750874 2.664183 0.000000 9 H 3.910532 4.610665 2.817897 0.000000 10 H 3.416321 5.366358 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366358 4.312896 2.484001 12 H 1.088287 2.817897 4.610665 4.998789 4.312896 13 H 3.050567 1.108131 3.221765 5.199756 5.929504 14 H 4.358990 3.221765 1.108131 3.141015 5.160053 15 S 3.903722 1.783275 1.783275 4.420426 5.893985 16 O 4.370366 2.639493 2.639493 4.836844 6.191497 17 O 5.054592 2.655846 2.655846 5.465339 7.114642 18 H 2.794239 1.107516 3.614189 5.428432 5.896480 19 H 4.510633 3.614189 1.107516 2.694531 4.871670 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160053 3.141015 0.000000 14 H 5.929504 5.199757 3.435130 0.000000 15 S 5.893984 4.420425 2.436420 2.436420 0.000000 16 O 6.191497 4.836843 3.546758 3.546758 1.445223 17 O 7.114642 5.465339 2.759840 2.759840 1.445479 18 H 4.871670 2.694530 1.748052 4.279769 2.438224 19 H 5.896479 5.428432 4.279769 1.748052 2.438224 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 2.797309 3.266913 0.000000 19 H 2.797309 3.266913 4.442551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038268 0.6954436 0.6190140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0786183925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980626148423E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125787 0.000003110 0.000596121 2 6 -0.000125787 -0.000003095 0.000596122 3 6 -0.000211153 0.000030411 -0.000122631 4 6 -0.000301658 -0.000011147 -0.000920976 5 6 -0.000301659 0.000011122 -0.000920983 6 6 -0.000211154 -0.000030416 -0.000122641 7 6 -0.000130041 0.000089179 0.001035206 8 6 -0.000130040 -0.000089154 0.001035203 9 1 -0.000017197 0.000002617 -0.000011256 10 1 -0.000020981 0.000003779 -0.000133148 11 1 -0.000020981 -0.000003783 -0.000133149 12 1 -0.000017198 -0.000002617 -0.000011257 13 1 -0.000021099 0.000063649 0.000125764 14 1 -0.000021098 -0.000063645 0.000125765 15 16 0.000494067 0.000000003 0.000157240 16 8 0.002032781 0.000000001 -0.000153956 17 8 -0.000831339 -0.000000017 -0.001400907 18 1 -0.000019838 -0.000045015 0.000129742 19 1 -0.000019838 0.000045018 0.000129741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032781 RMS 0.000461308 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008156558 at pt 48 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16382 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717894 0.711047 -0.267306 2 6 0 -0.717887 -0.711061 -0.267289 3 6 0 -1.912957 -1.411022 -0.134860 4 6 0 -3.112225 -0.697535 0.015226 5 6 0 -3.112232 0.697505 0.015209 6 6 0 -1.912970 1.411000 -0.134894 7 6 0 0.637234 1.332999 -0.331537 8 6 0 0.637247 -1.333001 -0.331504 9 1 0 -1.919378 -2.499295 -0.132232 10 1 0 -4.047798 -1.242049 0.138337 11 1 0 -4.047810 1.242013 0.138308 12 1 0 -1.919402 2.499273 -0.132292 13 1 0 0.864765 1.726815 -1.342150 14 1 0 0.864782 -1.726840 -1.342107 15 16 0 1.720010 0.000010 0.148052 16 8 0 1.867742 0.000029 1.585727 17 8 0 2.907146 0.000006 -0.676809 18 1 0 0.723684 2.217275 0.329855 19 1 0 0.723705 -2.217260 0.329910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422108 0.000000 3 C 2.439036 1.391285 0.000000 4 C 2.792266 2.410986 1.403508 0.000000 5 C 2.410986 2.792266 2.430364 1.395041 0.000000 6 C 1.391285 2.439036 2.822023 2.430364 1.403508 7 C 1.492422 2.453296 3.751240 4.278055 3.818714 8 C 2.453296 1.492422 2.558963 3.818714 4.278055 9 H 3.430467 2.158611 1.088294 2.165863 3.415285 10 H 3.881674 3.396290 2.158874 1.089472 2.156923 11 H 3.396290 3.881674 3.416258 2.156923 1.089472 12 H 2.158611 3.430467 3.910301 3.415285 2.165863 13 H 2.166076 3.098928 4.361113 4.851432 4.326478 14 H 3.098928 2.166076 3.045163 4.326478 4.851433 15 S 2.573222 2.573222 3.907620 4.884128 4.884128 16 O 3.259569 3.259569 4.386931 5.268125 5.268125 17 O 3.716745 3.716745 5.051545 6.099042 6.099042 18 H 2.168749 3.318111 4.509144 4.827972 4.137989 19 H 3.318110 2.168749 2.796072 4.137989 4.827971 6 7 8 9 10 6 C 0.000000 7 C 2.558963 0.000000 8 C 3.751240 2.666000 0.000000 9 H 3.910301 4.611123 2.817141 0.000000 10 H 3.416258 5.366673 4.709424 2.486775 0.000000 11 H 2.158874 4.709424 5.366673 4.312864 2.484061 12 H 1.088294 2.817141 4.611123 4.998567 4.312864 13 H 3.045163 1.108242 3.230424 5.203399 5.927839 14 H 4.361114 3.230425 1.108242 3.132416 5.153657 15 S 3.907620 1.783050 1.783050 4.423825 5.900035 16 O 4.386930 2.639481 2.639481 4.851832 6.215409 17 O 5.051545 2.654917 2.654917 5.462454 7.111851 18 H 2.796072 1.107636 3.612385 5.426355 5.896664 19 H 4.509143 3.612385 1.107636 2.697964 4.873909 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153658 3.132417 0.000000 14 H 5.927839 5.203399 3.453655 0.000000 15 S 5.900035 4.423825 2.435980 2.435980 0.000000 16 O 6.215408 4.851831 3.544039 3.544039 1.445245 17 O 7.111851 5.462454 2.756061 2.756060 1.445576 18 H 4.873909 2.697963 1.748157 4.286188 2.437618 19 H 5.896663 5.426355 4.286188 1.748157 2.437618 16 17 18 19 16 O 0.000000 17 O 2.489865 0.000000 18 H 2.793253 3.270652 0.000000 19 H 2.793253 3.270652 4.434535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054371 0.6942490 0.6178556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0106155694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982969920009E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 -0.000120252 0.000003576 0.000569648 2 6 -0.000120251 -0.000003563 0.000569649 3 6 -0.000197026 0.000029709 -0.000119539 4 6 -0.000277117 -0.000011037 -0.000883149 5 6 -0.000277119 0.000011014 -0.000883155 6 6 -0.000197027 -0.000029713 -0.000119547 7 6 -0.000123964 0.000084916 0.000999690 8 6 -0.000123963 -0.000084891 0.000999687 9 1 -0.000016019 0.000002561 -0.000010947 10 1 -0.000018296 0.000003748 -0.000127482 11 1 -0.000018296 -0.000003752 -0.000127483 12 1 -0.000016019 -0.000002561 -0.000010948 13 1 -0.000020120 0.000060883 0.000123085 14 1 -0.000020119 -0.000060879 0.000123086 15 16 0.000462485 0.000000003 0.000151704 16 8 0.001945823 0.000000001 -0.000168927 17 8 -0.000824330 -0.000000017 -0.001334563 18 1 -0.000019194 -0.000045079 0.000124597 19 1 -0.000019194 0.000045082 0.000124595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945823 RMS 0.000442564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008583949 at pt 48 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.40811 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719078 0.710967 -0.260800 2 6 0 -0.719071 -0.710981 -0.260783 3 6 0 -1.915127 -1.410905 -0.136252 4 6 0 -3.115470 -0.697553 0.005123 5 6 0 -3.115476 0.697522 0.005107 6 6 0 -1.915140 1.410883 -0.136286 7 6 0 0.635714 1.333894 -0.320036 8 6 0 0.635727 -1.333896 -0.320003 9 1 0 -1.921508 -2.499186 -0.133745 10 1 0 -4.051933 -1.242078 0.121190 11 1 0 -4.051945 1.242041 0.121161 12 1 0 -1.921532 2.499164 -0.133805 13 1 0 0.862469 1.736125 -1.327623 14 1 0 0.862486 -1.736150 -1.327580 15 16 0 1.721802 0.000010 0.148639 16 8 0 1.884501 0.000029 1.584722 17 8 0 2.900383 0.000005 -0.688561 18 1 0 0.721159 2.213136 0.348359 19 1 0 0.721181 -2.213121 0.348414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421948 0.000000 3 C 2.438932 1.391385 0.000000 4 C 2.792371 2.411144 1.403454 0.000000 5 C 2.411144 2.792371 2.430286 1.395075 0.000000 6 C 1.391385 2.438932 2.821789 2.430286 1.403454 7 C 1.492316 2.453664 3.751598 4.278304 3.818653 8 C 2.453664 1.492316 2.558622 3.818653 4.278304 9 H 3.430315 2.158627 1.088302 2.165805 3.415228 10 H 3.881782 3.396460 2.158871 1.089469 2.156960 11 H 3.396460 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430315 3.910075 3.415228 2.165805 13 H 2.165722 3.102861 4.363279 4.850052 4.321911 14 H 3.102861 2.165722 3.039767 4.321911 4.850052 15 S 2.575071 2.575072 3.911406 4.889416 4.889415 16 O 3.269558 3.269558 4.403368 5.289750 5.289749 17 O 3.713346 3.713346 5.048251 6.095758 6.095758 18 H 2.168380 3.315988 4.507608 4.828006 4.139406 19 H 3.315988 2.168380 2.797958 4.139406 4.828006 6 7 8 9 10 6 C 0.000000 7 C 2.558622 0.000000 8 C 3.751598 2.667790 0.000000 9 H 3.910075 4.611571 2.816388 0.000000 10 H 3.416194 5.366968 4.709272 2.486770 0.000000 11 H 2.158871 4.709272 5.366968 4.312832 2.484119 12 H 1.088302 2.816388 4.611571 4.998349 4.312832 13 H 3.039767 1.108350 3.239096 5.207085 5.926222 14 H 4.363280 3.239096 1.108350 3.123794 5.147287 15 S 3.911405 1.782832 1.782832 4.427124 5.905891 16 O 4.403368 2.639464 2.639464 4.866714 6.239071 17 O 5.048252 2.654015 2.654015 5.459341 7.108668 18 H 2.797957 1.107754 3.610463 5.424214 5.896823 19 H 4.507608 3.610463 1.107754 2.701502 4.876184 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147287 3.123795 0.000000 14 H 5.926223 5.207086 3.472275 0.000000 15 S 5.905891 4.427124 2.435549 2.435549 0.000000 16 O 6.239070 4.866713 3.541234 3.541234 1.445270 17 O 7.108668 5.459341 2.752381 2.752381 1.445668 18 H 4.876184 2.701502 1.748263 4.292506 2.437027 19 H 5.896823 5.424213 4.292506 1.748263 2.437027 16 17 18 19 16 O 0.000000 17 O 2.489946 0.000000 18 H 2.789230 3.274472 0.000000 19 H 2.789230 3.274472 4.426257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069760 0.6930931 0.6167348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9447266570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985219070265E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 -0.000114808 0.000004030 0.000543899 2 6 -0.000114808 -0.000004017 0.000543900 3 6 -0.000183463 0.000029022 -0.000116344 4 6 -0.000253819 -0.000010919 -0.000846090 5 6 -0.000253820 0.000010896 -0.000846095 6 6 -0.000183464 -0.000029026 -0.000116351 7 6 -0.000118027 0.000080747 0.000964377 8 6 -0.000118026 -0.000080723 0.000964375 9 1 -0.000014893 0.000002504 -0.000010628 10 1 -0.000015761 0.000003718 -0.000121944 11 1 -0.000015761 -0.000003721 -0.000121945 12 1 -0.000014894 -0.000002504 -0.000010629 13 1 -0.000019185 0.000058093 0.000120348 14 1 -0.000019185 -0.000058090 0.000120349 15 16 0.000432362 0.000000003 0.000146143 16 8 0.001860490 0.000000002 -0.000182553 17 8 -0.000815844 -0.000000017 -0.001269736 18 1 -0.000018546 -0.000045093 0.000119463 19 1 -0.000018546 0.000045096 0.000119462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860490 RMS 0.000424212 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009036203 at pt 48 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.65241 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720249 0.710888 -0.254324 2 6 0 -0.720242 -0.710902 -0.254306 3 6 0 -1.917229 -1.410791 -0.137663 4 6 0 -3.118577 -0.697570 -0.004967 5 6 0 -3.118584 0.697540 -0.004984 6 6 0 -1.917243 1.410769 -0.137697 7 6 0 0.634200 1.334776 -0.308470 8 6 0 0.634213 -1.334777 -0.308437 9 1 0 -1.923569 -2.499079 -0.135276 10 1 0 -4.055875 -1.242106 0.104086 11 1 0 -4.055887 1.242069 0.104056 12 1 0 -1.923593 2.499057 -0.135336 13 1 0 0.860217 1.745478 -1.312918 14 1 0 0.860234 -1.745502 -1.312875 15 16 0 1.723535 0.000010 0.149227 16 8 0 1.901213 0.000029 1.583562 17 8 0 2.893414 0.000005 -0.700241 18 1 0 0.718622 2.208866 0.366969 19 1 0 0.718644 -2.208850 0.367023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421790 0.000000 3 C 2.438831 1.391484 0.000000 4 C 2.792474 2.411298 1.403399 0.000000 5 C 2.411298 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438831 2.821560 2.430209 1.403399 7 C 1.492213 2.454026 3.751947 4.278537 3.818581 8 C 2.454026 1.492213 2.558280 3.818581 4.278537 9 H 3.430167 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396626 2.158866 1.089468 2.156997 11 H 3.396626 3.881887 3.416131 2.156997 1.089468 12 H 2.158644 3.430167 3.909854 3.415173 2.165747 13 H 2.165380 3.106816 4.365485 4.848713 4.317374 14 H 3.106817 2.165380 3.034379 4.317374 4.848714 15 S 2.576874 2.576874 3.915077 4.894532 4.894532 16 O 3.279513 3.279514 4.419675 5.311154 5.311154 17 O 3.709819 3.709819 5.044713 6.092130 6.092130 18 H 2.168016 3.313813 4.506027 4.828023 4.140846 19 H 3.313813 2.168016 2.799899 4.140846 4.828023 6 7 8 9 10 6 C 0.000000 7 C 2.558280 0.000000 8 C 3.751946 2.669554 0.000000 9 H 3.909854 4.612009 2.815641 0.000000 10 H 3.416131 5.367246 4.709107 2.486766 0.000000 11 H 2.158866 4.709107 5.367246 4.312801 2.484176 12 H 1.088309 2.815641 4.612009 4.998137 4.312801 13 H 3.034379 1.108456 3.247773 5.210813 5.924653 14 H 4.365486 3.247773 1.108456 3.115153 5.140945 15 S 3.915077 1.782621 1.782621 4.430323 5.911554 16 O 4.419675 2.639443 2.639443 4.881486 6.262479 17 O 5.044713 2.653139 2.653139 5.456000 7.105097 18 H 2.799899 1.107871 3.608422 5.422008 5.896960 19 H 4.506027 3.608422 1.107871 2.705148 4.878500 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140945 3.115154 0.000000 14 H 5.924654 5.210813 3.490979 0.000000 15 S 5.911554 4.430322 2.435127 2.435127 0.000000 16 O 6.262479 4.881485 3.538342 3.538342 1.445298 17 O 7.105097 5.456000 2.748806 2.748806 1.445757 18 H 4.878500 2.705148 1.748370 4.298715 2.436453 19 H 5.896960 5.422008 4.298715 1.748370 2.436453 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 2.785243 3.278371 0.000000 19 H 2.785243 3.278371 4.417715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084451 0.6919756 0.6156513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8809480190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987375450339E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000109471 0.000004501 0.000518847 2 6 -0.000109471 -0.000004489 0.000518848 3 6 -0.000170464 0.000028353 -0.000113046 4 6 -0.000231730 -0.000010797 -0.000809786 5 6 -0.000231731 0.000010775 -0.000809790 6 6 -0.000170464 -0.000028357 -0.000113052 7 6 -0.000112179 0.000076586 0.000929285 8 6 -0.000112178 -0.000076563 0.000929284 9 1 -0.000013814 0.000002451 -0.000010303 10 1 -0.000013369 0.000003688 -0.000116536 11 1 -0.000013369 -0.000003691 -0.000116537 12 1 -0.000013814 -0.000002452 -0.000010304 13 1 -0.000018294 0.000055307 0.000117605 14 1 -0.000018294 -0.000055304 0.000117606 15 16 0.000403650 0.000000003 0.000140608 16 8 0.001776770 0.000000002 -0.000194976 17 8 -0.000805978 -0.000000016 -0.001206397 18 1 -0.000017899 -0.000045057 0.000114322 19 1 -0.000017900 0.000045059 0.000114321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776770 RMS 0.000406244 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009529431 at pt 48 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.89670 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721408 0.710811 -0.247875 2 6 0 -0.721401 -0.710824 -0.247858 3 6 0 -1.919264 -1.410679 -0.139094 4 6 0 -3.121548 -0.697588 -0.015045 5 6 0 -3.121555 0.697557 -0.015061 6 6 0 -1.919277 1.410657 -0.139128 7 6 0 0.632692 1.335643 -0.296842 8 6 0 0.632705 -1.335644 -0.296809 9 1 0 -1.925561 -2.498975 -0.136825 10 1 0 -4.059625 -1.242134 0.087023 11 1 0 -4.059637 1.242096 0.086993 12 1 0 -1.925585 2.498953 -0.136885 13 1 0 0.858007 1.754867 -1.298035 14 1 0 0.858025 -1.754891 -1.297991 15 16 0 1.725209 0.000010 0.149816 16 8 0 1.917875 0.000029 1.582245 17 8 0 2.886241 0.000005 -0.711845 18 1 0 0.716074 2.204461 0.385679 19 1 0 0.716096 -2.204445 0.385733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792574 2.411449 1.403345 0.000000 5 C 2.411449 2.792574 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821337 2.430133 1.403345 7 C 1.492112 2.454383 3.752286 4.278756 3.818498 8 C 2.454383 1.492112 2.557938 3.818498 4.278756 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881989 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881989 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909638 3.415120 2.165690 13 H 2.165050 3.110794 4.367730 4.847418 4.312869 14 H 3.110794 2.165050 3.029002 4.312870 4.847418 15 S 2.578629 2.578629 3.918634 4.899477 4.899477 16 O 3.289432 3.289433 4.435847 5.332334 5.332334 17 O 3.706163 3.706163 5.040928 6.088161 6.088161 18 H 2.167657 3.311585 4.504402 4.828024 4.142313 19 H 3.311585 2.167657 2.801897 4.142312 4.828024 6 7 8 9 10 6 C 0.000000 7 C 2.557938 0.000000 8 C 3.752286 2.671287 0.000000 9 H 3.909638 4.612435 2.814900 0.000000 10 H 3.416069 5.367506 4.708931 2.486762 0.000000 11 H 2.158861 4.708931 5.367506 4.312770 2.484230 12 H 1.088317 2.814900 4.612435 4.997929 4.312770 13 H 3.029003 1.108559 3.256451 5.214580 5.923133 14 H 4.367730 3.256451 1.108559 3.106496 5.134633 15 S 3.918634 1.782417 1.782417 4.433420 5.917023 16 O 4.435847 2.639418 2.639418 4.896144 6.285631 17 O 5.040928 2.652289 2.652289 5.452430 7.101137 18 H 2.801897 1.107986 3.606256 5.419739 5.897077 19 H 4.504402 3.606256 1.107986 2.708905 4.880858 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134633 3.106497 0.000000 14 H 5.923133 5.214580 3.509759 0.000000 15 S 5.917023 4.433420 2.434714 2.434714 0.000000 16 O 6.285631 4.896143 3.535362 3.535362 1.445328 17 O 7.101137 5.452430 2.745340 2.745340 1.445841 18 H 4.880858 2.708905 1.748476 4.304808 2.435896 19 H 5.897076 5.419738 4.304807 1.748476 2.435896 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.781298 3.282348 0.000000 19 H 2.781298 3.282348 4.408906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098462 0.6908965 0.6146051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8192832780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989440879136E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000104238 0.000004958 0.000494484 2 6 -0.000104238 -0.000004947 0.000494485 3 6 -0.000158017 0.000027702 -0.000109659 4 6 -0.000210812 -0.000010673 -0.000774235 5 6 -0.000210812 0.000010652 -0.000774239 6 6 -0.000158017 -0.000027706 -0.000109663 7 6 -0.000106460 0.000072496 0.000894430 8 6 -0.000106460 -0.000072474 0.000894429 9 1 -0.000012783 0.000002399 -0.000009971 10 1 -0.000011116 0.000003658 -0.000111253 11 1 -0.000011116 -0.000003661 -0.000111254 12 1 -0.000012783 -0.000002400 -0.000009972 13 1 -0.000017446 0.000052514 0.000114833 14 1 -0.000017446 -0.000052511 0.000114834 15 16 0.000376313 0.000000003 0.000135089 16 8 0.001694691 0.000000002 -0.000206152 17 8 -0.000794756 -0.000000016 -0.001144563 18 1 -0.000017251 -0.000044970 0.000109189 19 1 -0.000017252 0.000044972 0.000109188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694691 RMS 0.000388656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010059573 at pt 48 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.14099 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722553 0.710735 -0.241455 2 6 0 -0.722546 -0.710748 -0.241437 3 6 0 -1.921230 -1.410570 -0.140542 4 6 0 -3.124383 -0.697605 -0.025110 5 6 0 -3.124390 0.697574 -0.025126 6 6 0 -1.921243 1.410548 -0.140576 7 6 0 0.631191 1.336493 -0.285151 8 6 0 0.631204 -1.336494 -0.285118 9 1 0 -1.927484 -2.498874 -0.138390 10 1 0 -4.063183 -1.242160 0.070003 11 1 0 -4.063195 1.242122 0.069973 12 1 0 -1.927508 2.498852 -0.138451 13 1 0 0.855840 1.764290 -1.282974 14 1 0 0.855857 -1.764314 -1.282930 15 16 0 1.726824 0.000010 0.150406 16 8 0 1.934484 0.000029 1.580770 17 8 0 2.878865 0.000005 -0.723373 18 1 0 0.713516 2.199922 0.404483 19 1 0 0.713537 -2.199905 0.404538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792672 2.411595 1.403290 0.000000 5 C 2.411595 2.792672 2.430060 1.395180 0.000000 6 C 1.391680 2.438636 2.821119 2.430060 1.403290 7 C 1.492014 2.454733 3.752615 4.278962 3.818405 8 C 2.454733 1.492014 2.557598 3.818405 4.278962 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396947 2.158855 1.089464 2.157070 11 H 3.396947 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909428 3.415069 2.165634 13 H 2.164732 3.114790 4.370012 4.846167 4.308398 14 H 3.114790 2.164732 3.023640 4.308398 4.846167 15 S 2.580336 2.580336 3.922076 4.904252 4.904251 16 O 3.299311 3.299311 4.451880 5.353287 5.353287 17 O 3.702377 3.702377 5.036896 6.083849 6.083849 18 H 2.167304 3.309303 4.502732 4.828011 4.143807 19 H 3.309303 2.167304 2.803954 4.143807 4.828010 6 7 8 9 10 6 C 0.000000 7 C 2.557598 0.000000 8 C 3.752615 2.672987 0.000000 9 H 3.909428 4.612851 2.814167 0.000000 10 H 3.416008 5.367749 4.708745 2.486759 0.000000 11 H 2.158855 4.708745 5.367749 4.312741 2.484282 12 H 1.088324 2.814167 4.612851 4.997726 4.312741 13 H 3.023640 1.108660 3.265125 5.218384 5.921662 14 H 4.370013 3.265125 1.108660 3.097828 5.128356 15 S 3.922076 1.782220 1.782220 4.436416 5.922300 16 O 4.451880 2.639389 2.639389 4.910685 6.308523 17 O 5.036896 2.651467 2.651467 5.448632 7.096792 18 H 2.803954 1.108099 3.603965 5.417405 5.897174 19 H 4.502731 3.603965 1.108099 2.712774 4.883262 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128356 3.097828 0.000000 14 H 5.921662 5.218385 3.528604 0.000000 15 S 5.922299 4.436416 2.434312 2.434312 0.000000 16 O 6.308523 4.910684 3.532297 3.532297 1.445360 17 O 7.096792 5.448632 2.741986 2.741986 1.445921 18 H 4.883262 2.712774 1.748583 4.310776 2.435356 19 H 5.897174 5.417404 4.310776 1.748583 2.435356 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.777398 3.286401 0.000000 19 H 2.777398 3.286401 4.399826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111809 0.6898556 0.6135960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7597330712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991417165096E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 -0.000099120 0.000005412 0.000470796 2 6 -0.000099120 -0.000005401 0.000470796 3 6 -0.000146115 0.000027068 -0.000106191 4 6 -0.000191034 -0.000010542 -0.000739429 5 6 -0.000191035 0.000010523 -0.000739433 6 6 -0.000146115 -0.000027072 -0.000106194 7 6 -0.000100866 0.000068481 0.000859820 8 6 -0.000100865 -0.000068460 0.000859820 9 1 -0.000011799 0.000002349 -0.000009633 10 1 -0.000008997 0.000003630 -0.000106094 11 1 -0.000008997 -0.000003633 -0.000106095 12 1 -0.000011799 -0.000002349 -0.000009634 13 1 -0.000016639 0.000049719 0.000112032 14 1 -0.000016639 -0.000049716 0.000112032 15 16 0.000350330 0.000000003 0.000129607 16 8 0.001614257 0.000000002 -0.000216110 17 8 -0.000782240 -0.000000016 -0.001084229 18 1 -0.000016604 -0.000044831 0.000104070 19 1 -0.000016604 0.000044833 0.000104069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614257 RMS 0.000371443 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010630267 at pt 48 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.38528 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723684 0.710661 -0.235061 2 6 0 -0.723677 -0.710674 -0.235044 3 6 0 -1.923126 -1.410464 -0.142008 4 6 0 -3.127083 -0.697623 -0.035162 5 6 0 -3.127090 0.697592 -0.035178 6 6 0 -1.923140 1.410442 -0.142042 7 6 0 0.629696 1.337326 -0.273401 8 6 0 0.629709 -1.337327 -0.273368 9 1 0 -1.929336 -2.498775 -0.139971 10 1 0 -4.066552 -1.242185 0.053024 11 1 0 -4.066564 1.242147 0.052994 12 1 0 -1.929360 2.498753 -0.140032 13 1 0 0.853714 1.773742 -1.267736 14 1 0 0.853731 -1.773765 -1.267692 15 16 0 1.728379 0.000010 0.150995 16 8 0 1.951037 0.000029 1.579136 17 8 0 2.871287 0.000005 -0.734822 18 1 0 0.710949 2.195245 0.423377 19 1 0 0.710970 -2.195228 0.423432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421336 0.000000 3 C 2.438544 1.391776 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395215 0.000000 6 C 1.391776 2.438544 2.820907 2.429988 1.403236 7 C 1.491918 2.455076 3.752935 4.279155 3.818305 8 C 2.455076 1.491918 2.557259 3.818305 4.279155 9 H 3.429741 2.158693 1.088331 2.165579 3.415020 10 H 3.882186 3.397101 2.158849 1.089462 2.157106 11 H 3.397101 3.882186 3.415948 2.157106 1.089462 12 H 2.158693 3.429741 3.909223 3.415020 2.165579 13 H 2.164426 3.118804 4.372331 4.844959 4.303963 14 H 3.118804 2.164426 3.018293 4.303963 4.844959 15 S 2.581992 2.581992 3.925402 4.908855 4.908855 16 O 3.309146 3.309146 4.467770 5.374010 5.374010 17 O 3.698461 3.698460 5.032618 6.079198 6.079198 18 H 2.166957 3.306968 4.501017 4.827984 4.145332 19 H 3.306968 2.166957 2.806071 4.145332 4.827984 6 7 8 9 10 6 C 0.000000 7 C 2.557259 0.000000 8 C 3.752935 2.674653 0.000000 9 H 3.909223 4.613255 2.813444 0.000000 10 H 3.415948 5.367978 4.708551 2.486757 0.000000 11 H 2.158849 4.708551 5.367978 4.312712 2.484333 12 H 1.088331 2.813444 4.613255 4.997529 4.312712 13 H 3.018293 1.108758 3.273789 5.222224 5.920240 14 H 4.372331 3.273789 1.108758 3.089151 5.122114 15 S 3.925402 1.782030 1.782030 4.439310 5.927384 16 O 4.467770 2.639356 2.639356 4.925104 6.331153 17 O 5.032618 2.650672 2.650672 5.444605 7.092062 18 H 2.806071 1.108209 3.601544 5.415006 5.897254 19 H 4.501017 3.601544 1.108209 2.716758 4.885715 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122114 3.089152 0.000000 14 H 5.920240 5.222224 3.547506 0.000000 15 S 5.927384 4.439309 2.433919 2.433919 0.000000 16 O 6.331153 4.925104 3.529144 3.529144 1.445394 17 O 7.092062 5.444605 2.738748 2.738748 1.445998 18 H 4.885715 2.716758 1.748689 4.316613 2.434834 19 H 5.897254 5.415006 4.316612 1.748689 2.434834 16 17 18 19 16 O 0.000000 17 O 2.490233 0.000000 18 H 2.773549 3.290527 0.000000 19 H 2.773549 3.290527 4.390473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124508 0.6888529 0.6126238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7022975722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993306077185E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 -0.000094131 0.000005880 0.000447765 2 6 -0.000094130 -0.000005870 0.000447767 3 6 -0.000134733 0.000026453 -0.000102654 4 6 -0.000172372 -0.000010390 -0.000705356 5 6 -0.000172372 0.000010371 -0.000705357 6 6 -0.000134733 -0.000026456 -0.000102654 7 6 -0.000095388 0.000064536 0.000825473 8 6 -0.000095388 -0.000064516 0.000825472 9 1 -0.000010862 0.000002300 -0.000009291 10 1 -0.000007007 0.000003602 -0.000101059 11 1 -0.000007007 -0.000003605 -0.000101058 12 1 -0.000010862 -0.000002300 -0.000009290 13 1 -0.000015872 0.000046927 0.000109202 14 1 -0.000015872 -0.000046924 0.000109203 15 16 0.000325665 0.000000003 0.000124163 16 8 0.001535471 0.000000003 -0.000224885 17 8 -0.000768496 -0.000000016 -0.001025374 18 1 -0.000015956 -0.000044639 0.000098967 19 1 -0.000015956 0.000044641 0.000098966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535471 RMS 0.000354596 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011247115 at pt 48 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.62957 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724801 0.710589 -0.228694 2 6 0 -0.724794 -0.710602 -0.228677 3 6 0 -1.924953 -1.410361 -0.143490 4 6 0 -3.129647 -0.697640 -0.045200 5 6 0 -3.129653 0.697609 -0.045217 6 6 0 -1.924966 1.410339 -0.143524 7 6 0 0.628209 1.338141 -0.261593 8 6 0 0.628222 -1.338141 -0.261560 9 1 0 -1.931117 -2.498680 -0.141568 10 1 0 -4.069732 -1.242210 0.036087 11 1 0 -4.069744 1.242171 0.036057 12 1 0 -1.931141 2.498657 -0.141628 13 1 0 0.851628 1.783216 -1.252323 14 1 0 0.851646 -1.783239 -1.252279 15 16 0 1.729876 0.000010 0.151584 16 8 0 1.967531 0.000029 1.577343 17 8 0 2.863507 0.000005 -0.746190 18 1 0 0.708373 2.190431 0.442355 19 1 0 0.708394 -2.190413 0.442409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421191 0.000000 3 C 2.438454 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429918 1.395249 0.000000 6 C 1.391870 2.438454 2.820701 2.429918 1.403182 7 C 1.491824 2.455412 3.753245 4.279336 3.818198 8 C 2.455412 1.491824 2.556924 3.818198 4.279336 9 H 3.429606 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157140 11 H 3.397252 3.882280 3.415889 2.157140 1.089460 12 H 2.158709 3.429606 3.909024 3.414972 2.165526 13 H 2.164133 3.122833 4.374683 4.843795 4.299564 14 H 3.122833 2.164133 3.012964 4.299564 4.843795 15 S 2.583596 2.583596 3.928612 4.913288 4.913288 16 O 3.318933 3.318933 4.483514 5.394498 5.394498 17 O 3.694413 3.694413 5.028094 6.074207 6.074207 18 H 2.166617 3.304579 4.499259 4.827946 4.146890 19 H 3.304579 2.166616 2.808251 4.146889 4.827946 6 7 8 9 10 6 C 0.000000 7 C 2.556924 0.000000 8 C 3.753245 2.676282 0.000000 9 H 3.909024 4.613648 2.812733 0.000000 10 H 3.415889 5.368191 4.708351 2.486755 0.000000 11 H 2.158842 4.708351 5.368191 4.312684 2.484381 12 H 1.088337 2.812733 4.613648 4.997337 4.312684 13 H 3.012964 1.108853 3.282437 5.226096 5.918867 14 H 4.374683 3.282437 1.108853 3.080471 5.115912 15 S 3.928611 1.781847 1.781847 4.442101 5.932276 16 O 4.483514 2.639320 2.639321 4.939399 6.353517 17 O 5.028094 2.649905 2.649905 5.440350 7.086950 18 H 2.808251 1.108318 3.598992 5.412544 5.897319 19 H 4.499258 3.598992 1.108318 2.720860 4.888218 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115912 3.080472 0.000000 14 H 5.918868 5.226097 3.566455 0.000000 15 S 5.932276 4.442100 2.433536 2.433536 0.000000 16 O 6.353516 4.939398 3.525905 3.525905 1.445430 17 O 7.086950 5.440351 2.735630 2.735630 1.446070 18 H 4.888218 2.720859 1.748794 4.322310 2.434329 19 H 5.897318 5.412544 4.322310 1.748794 2.434329 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.769754 3.294724 0.000000 19 H 2.769754 3.294724 4.380844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136577 0.6878881 0.6116885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6469773695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995109350957E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 -0.000089242 0.000006288 0.000425371 2 6 -0.000089242 -0.000006278 0.000425369 3 6 -0.000123935 0.000025860 -0.000099037 4 6 -0.000154754 -0.000010288 -0.000672013 5 6 -0.000154754 0.000010271 -0.000672017 6 6 -0.000123935 -0.000025863 -0.000099039 7 6 -0.000090045 0.000060694 0.000791397 8 6 -0.000090044 -0.000060676 0.000791397 9 1 -0.000009969 0.000002252 -0.000008943 10 1 -0.000005143 0.000003575 -0.000096139 11 1 -0.000005143 -0.000003578 -0.000096140 12 1 -0.000009969 -0.000002253 -0.000008944 13 1 -0.000015141 0.000044137 0.000106341 14 1 -0.000015140 -0.000044134 0.000106341 15 16 0.000302310 0.000000003 0.000118745 16 8 0.001458331 0.000000001 -0.000232462 17 8 -0.000753570 -0.000000014 -0.000967999 18 1 -0.000015309 -0.000044391 0.000093887 19 1 -0.000015309 0.000044393 0.000093885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458331 RMS 0.000338111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011911248 at pt 48 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.87386 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725901 0.710519 -0.222353 2 6 0 -0.725894 -0.710531 -0.222336 3 6 0 -1.926709 -1.410262 -0.144988 4 6 0 -3.132075 -0.697658 -0.055225 5 6 0 -3.132082 0.697626 -0.055242 6 6 0 -1.926722 1.410239 -0.145022 7 6 0 0.626730 1.338936 -0.249729 8 6 0 0.626743 -1.338936 -0.249696 9 1 0 -1.932827 -2.498587 -0.143178 10 1 0 -4.072724 -1.242234 0.019191 11 1 0 -4.072736 1.242194 0.019161 12 1 0 -1.932851 2.498564 -0.143239 13 1 0 0.849583 1.792709 -1.236736 14 1 0 0.849601 -1.792731 -1.236692 15 16 0 1.731313 0.000010 0.152173 16 8 0 1.983963 0.000029 1.575390 17 8 0 2.855528 0.000005 -0.757473 18 1 0 0.705791 2.185478 0.461410 19 1 0 0.705812 -2.185460 0.461464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.438367 1.391963 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391963 2.438367 2.820501 2.429850 1.403129 7 C 1.491734 2.455740 3.753546 4.279505 3.818085 8 C 2.455740 1.491734 2.556593 3.818085 4.279505 9 H 3.429474 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397397 2.158835 1.089459 2.157175 11 H 3.397397 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908831 3.414926 2.165474 13 H 2.163853 3.126875 4.377069 4.842675 4.295206 14 H 3.126875 2.163853 3.007656 4.295206 4.842675 15 S 2.585149 2.585149 3.931704 4.917550 4.917550 16 O 3.328669 3.328669 4.499108 5.414750 5.414750 17 O 3.690233 3.690233 5.023323 6.068878 6.068878 18 H 2.166283 3.302136 4.497457 4.827898 4.148482 19 H 3.302136 2.166283 2.810495 4.148482 4.827898 6 7 8 9 10 6 C 0.000000 7 C 2.556593 0.000000 8 C 3.753546 2.677871 0.000000 9 H 3.908831 4.614029 2.812034 0.000000 10 H 3.415831 5.368391 4.708146 2.486754 0.000000 11 H 2.158835 4.708146 5.368391 4.312657 2.484428 12 H 1.088344 2.812034 4.614029 4.997151 4.312657 13 H 3.007656 1.108944 3.291064 5.229999 5.917545 14 H 4.377069 3.291064 1.108944 3.071792 5.109752 15 S 3.931704 1.781670 1.781670 4.444788 5.936977 16 O 4.499107 2.639282 2.639282 4.953564 6.375612 17 O 5.023323 2.649166 2.649166 5.435868 7.081457 18 H 2.810495 1.108424 3.596305 5.410018 5.897370 19 H 4.497457 3.596305 1.108424 2.725079 4.890776 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109752 3.071792 0.000000 14 H 5.917545 5.230000 3.585441 0.000000 15 S 5.936977 4.444788 2.433164 2.433164 0.000000 16 O 6.375611 4.953564 3.522580 3.522580 1.445469 17 O 7.081457 5.435868 2.732636 2.732636 1.446138 18 H 4.890776 2.725079 1.748898 4.327861 2.433843 19 H 5.897369 5.410018 4.327861 1.748898 2.433843 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.766019 3.298991 0.000000 19 H 2.766019 3.298991 4.370938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148032 0.6869612 0.6107899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5937724951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996828685488E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 -0.000084475 0.000006685 0.000403584 2 6 -0.000084474 -0.000006676 0.000403587 3 6 -0.000113651 0.000025286 -0.000095364 4 6 -0.000138171 -0.000010184 -0.000639383 5 6 -0.000138171 0.000010167 -0.000639384 6 6 -0.000113651 -0.000025289 -0.000095367 7 6 -0.000084823 0.000056952 0.000757603 8 6 -0.000084822 -0.000056933 0.000757602 9 1 -0.000009123 0.000002206 -0.000008594 10 1 -0.000003398 0.000003548 -0.000091339 11 1 -0.000003398 -0.000003551 -0.000091338 12 1 -0.000009123 -0.000002206 -0.000008594 13 1 -0.000014470 0.000041352 0.000103452 14 1 -0.000014470 -0.000041350 0.000103453 15 16 0.000280201 0.000000002 0.000113354 16 8 0.001382839 0.000000002 -0.000238835 17 8 -0.000737491 -0.000000013 -0.000912102 18 1 -0.000014664 -0.000044088 0.000088832 19 1 -0.000014665 0.000044090 0.000088831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382839 RMS 0.000321976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012628425 at pt 48 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.11815 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726986 0.710450 -0.216037 2 6 0 -0.726979 -0.710462 -0.216020 3 6 0 -1.928393 -1.410165 -0.146501 4 6 0 -3.134369 -0.697675 -0.065236 5 6 0 -3.134376 0.697643 -0.065253 6 6 0 -1.928407 1.410142 -0.146535 7 6 0 0.625259 1.339709 -0.237810 8 6 0 0.625272 -1.339709 -0.237777 9 1 0 -1.934466 -2.498497 -0.144802 10 1 0 -4.075529 -1.242256 0.002337 11 1 0 -4.075541 1.242217 0.002307 12 1 0 -1.934490 2.498474 -0.144863 13 1 0 0.847576 1.802215 -1.220977 14 1 0 0.847594 -1.802237 -1.220932 15 16 0 1.732692 0.000010 0.152760 16 8 0 2.000329 0.000029 1.573276 17 8 0 2.847350 0.000004 -0.768671 18 1 0 0.703203 2.180385 0.480537 19 1 0 0.703225 -2.180367 0.480591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438283 1.392053 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392053 2.438283 2.820307 2.429784 1.403076 7 C 1.491646 2.456059 3.753836 4.279663 3.817967 8 C 2.456059 1.491646 2.556267 3.817967 4.279663 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908644 3.414882 2.165423 13 H 2.163585 3.130928 4.379485 4.841598 4.290888 14 H 3.130928 2.163585 3.002370 4.290888 4.841599 15 S 2.586648 2.586648 3.934678 4.921643 4.921642 16 O 3.338351 3.338351 4.514547 5.434762 5.434761 17 O 3.685921 3.685921 5.018306 6.063211 6.063211 18 H 2.165956 3.299638 4.495612 4.827842 4.150111 19 H 3.299638 2.165956 2.812804 4.150111 4.827842 6 7 8 9 10 6 C 0.000000 7 C 2.556267 0.000000 8 C 3.753836 2.679419 0.000000 9 H 3.908644 4.614398 2.811350 0.000000 10 H 3.415774 5.368577 4.707938 2.486753 0.000000 11 H 2.158828 4.707938 5.368577 4.312630 2.484473 12 H 1.088350 2.811350 4.614398 4.996971 4.312630 13 H 3.002370 1.109033 3.299665 5.233931 5.916271 14 H 4.379485 3.299665 1.109033 3.063117 5.103636 15 S 3.934678 1.781501 1.781501 4.447373 5.941488 16 O 4.514547 2.639241 2.639241 4.967598 6.397435 17 O 5.018306 2.648455 2.648455 5.431158 7.075585 18 H 2.812804 1.108527 3.593482 5.407429 5.897409 19 H 4.495612 3.593482 1.108527 2.729420 4.893390 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103636 3.063118 0.000000 14 H 5.916271 5.233931 3.604452 0.000000 15 S 5.941488 4.447373 2.432802 2.432802 0.000000 16 O 6.397434 4.967598 3.519171 3.519171 1.445508 17 O 7.075585 5.431158 2.729769 2.729769 1.446201 18 H 4.893390 2.729420 1.749001 4.333258 2.433376 19 H 5.897409 5.407428 4.333258 1.749001 2.433376 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.762348 3.303323 0.000000 19 H 2.762348 3.303323 4.360752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158889 0.6860721 0.6099278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5426832215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998465740630E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 -0.000079881 0.000007153 0.000382422 2 6 -0.000079881 -0.000007144 0.000382421 3 6 -0.000103810 0.000024731 -0.000091651 4 6 -0.000122637 -0.000010009 -0.000607438 5 6 -0.000122638 0.000009993 -0.000607441 6 6 -0.000103810 -0.000024734 -0.000091651 7 6 -0.000079715 0.000053278 0.000724092 8 6 -0.000079715 -0.000053261 0.000724093 9 1 -0.000008321 0.000002163 -0.000008242 10 1 -0.000001769 0.000003523 -0.000086653 11 1 -0.000001769 -0.000003525 -0.000086654 12 1 -0.000008321 -0.000002163 -0.000008242 13 1 -0.000013812 0.000038588 0.000100537 14 1 -0.000013812 -0.000038585 0.000100537 15 16 0.000259251 0.000000003 0.000108016 16 8 0.001308987 0.000000002 -0.000244097 17 8 -0.000720302 -0.000000014 -0.000857655 18 1 -0.000014021 -0.000043729 0.000083804 19 1 -0.000014022 0.000043731 0.000083802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308987 RMS 0.000306184 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013409138 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.36244 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728054 0.710383 -0.209745 2 6 0 -0.728047 -0.710396 -0.209728 3 6 0 -1.930006 -1.410071 -0.148029 4 6 0 -3.136528 -0.697692 -0.075233 5 6 0 -3.136534 0.697660 -0.075249 6 6 0 -1.930020 1.410049 -0.148063 7 6 0 0.623796 1.340461 -0.225838 8 6 0 0.623809 -1.340461 -0.225805 9 1 0 -1.936032 -2.498410 -0.146439 10 1 0 -4.078148 -1.242278 -0.014478 11 1 0 -4.078160 1.242238 -0.014508 12 1 0 -1.936057 2.498387 -0.146499 13 1 0 0.845607 1.811730 -1.205046 14 1 0 0.845625 -1.811751 -1.205002 15 16 0 1.734011 0.000010 0.153347 16 8 0 2.016627 0.000029 1.571000 17 8 0 2.838974 0.000004 -0.779781 18 1 0 0.700612 2.175152 0.499729 19 1 0 0.700633 -2.175133 0.499783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438202 1.392142 0.000000 4 C 2.793120 2.412267 1.403025 0.000000 5 C 2.412267 2.793120 2.429720 1.395352 0.000000 6 C 1.392142 2.438202 2.820120 2.429720 1.403025 7 C 1.491561 2.456370 3.754116 4.279811 3.817847 8 C 2.456370 1.491561 2.555947 3.817847 4.279811 9 H 3.429223 2.158756 1.088356 2.165374 3.414840 10 H 3.882544 3.397675 2.158820 1.089455 2.157241 11 H 3.397675 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908464 3.414840 2.165374 13 H 2.163330 3.134990 4.381931 4.840566 4.286612 14 H 3.134990 2.163330 2.997110 4.286612 4.840566 15 S 2.588094 2.588094 3.937535 4.925564 4.925564 16 O 3.347974 3.347974 4.529830 5.454530 5.454530 17 O 3.681476 3.681476 5.013042 6.057209 6.057209 18 H 2.165637 3.297086 4.493725 4.827779 4.151779 19 H 3.297086 2.165637 2.815180 4.151779 4.827779 6 7 8 9 10 6 C 0.000000 7 C 2.555947 0.000000 8 C 3.754116 2.680922 0.000000 9 H 3.908464 4.614754 2.810682 0.000000 10 H 3.415719 5.368751 4.707727 2.486753 0.000000 11 H 2.158820 4.707727 5.368751 4.312605 2.484516 12 H 1.088356 2.810682 4.614754 4.996797 4.312605 13 H 2.997110 1.109118 3.308234 5.237888 5.915047 14 H 4.381931 3.308234 1.109118 3.054452 5.097567 15 S 3.937535 1.781339 1.781339 4.449853 5.945808 16 O 4.529829 2.639198 2.639198 4.981497 6.418983 17 O 5.013042 2.647771 2.647771 5.426221 7.069337 18 H 2.815180 1.108628 3.590520 5.404776 5.897438 19 H 4.493725 3.590520 1.108628 2.733882 4.896062 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097567 3.054452 0.000000 14 H 5.915047 5.237888 3.623481 0.000000 15 S 5.945808 4.449853 2.432451 2.432451 0.000000 16 O 6.418983 4.981496 3.515677 3.515677 1.445550 17 O 7.069337 5.426221 2.727033 2.727033 1.446261 18 H 4.896062 2.733882 1.749103 4.338494 2.432928 19 H 5.897438 5.404776 4.338494 1.749103 2.432928 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.758746 3.307719 0.000000 19 H 2.758746 3.307719 4.350285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169164 0.6852207 0.6091021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4937084445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100002213373 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075379 0.000007506 0.000361823 2 6 -0.000075379 -0.000007497 0.000361825 3 6 -0.000094578 0.000024199 -0.000087864 4 6 -0.000108024 -0.000009930 -0.000576185 5 6 -0.000108024 0.000009915 -0.000576184 6 6 -0.000094578 -0.000024202 -0.000087865 7 6 -0.000074745 0.000049745 0.000690868 8 6 -0.000074744 -0.000049729 0.000690868 9 1 -0.000007562 0.000002121 -0.000007886 10 1 -0.000000254 0.000003497 -0.000082085 11 1 -0.000000254 -0.000003499 -0.000082085 12 1 -0.000007562 -0.000002121 -0.000007886 13 1 -0.000013182 0.000035830 0.000097589 14 1 -0.000013182 -0.000035828 0.000097589 15 16 0.000239523 0.000000002 0.000102761 16 8 0.001236747 0.000000001 -0.000248247 17 8 -0.000702063 -0.000000011 -0.000804656 18 1 -0.000013381 -0.000043313 0.000078810 19 1 -0.000013381 0.000043315 0.000078809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236747 RMS 0.000290727 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014251490 at pt 71 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.60673 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729104 0.710319 -0.203477 2 6 0 -0.729097 -0.710331 -0.203460 3 6 0 -1.931546 -1.409981 -0.149570 4 6 0 -3.138552 -0.697709 -0.085215 5 6 0 -3.138559 0.697676 -0.085232 6 6 0 -1.931560 1.409959 -0.149604 7 6 0 0.622341 1.341190 -0.213816 8 6 0 0.622354 -1.341189 -0.213783 9 1 0 -1.937527 -2.498326 -0.148087 10 1 0 -4.080582 -1.242298 -0.031252 11 1 0 -4.080594 1.242258 -0.031282 12 1 0 -1.937551 2.498303 -0.148147 13 1 0 0.843676 1.821247 -1.188947 14 1 0 0.843694 -1.821268 -1.188902 15 16 0 1.735271 0.000010 0.153932 16 8 0 2.032853 0.000029 1.568563 17 8 0 2.830401 0.000004 -0.790801 18 1 0 0.698017 2.169778 0.518981 19 1 0 0.698038 -2.169758 0.519034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412387 1.402974 0.000000 5 C 2.412387 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819940 2.429658 1.402974 7 C 1.491479 2.456671 3.754386 4.279949 3.817723 8 C 2.456671 1.491479 2.555634 3.817723 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415665 2.157272 1.089454 12 H 2.158771 3.429104 3.908290 3.414800 2.165326 13 H 2.163088 3.139058 4.384404 4.839576 4.282381 14 H 3.139058 2.163088 2.991877 4.282381 4.839577 15 S 2.589484 2.589484 3.940272 4.929316 4.929316 16 O 3.357536 3.357536 4.544951 5.474053 5.474053 17 O 3.676897 3.676897 5.007532 6.050872 6.050872 18 H 2.165327 3.294480 4.491797 4.827711 4.153489 19 H 3.294480 2.165327 2.817624 4.153489 4.827711 6 7 8 9 10 6 C 0.000000 7 C 2.555634 0.000000 8 C 3.754386 2.682379 0.000000 9 H 3.908290 4.615098 2.810030 0.000000 10 H 3.415665 5.368913 4.707516 2.486753 0.000000 11 H 2.158812 4.707516 5.368913 4.312580 2.484557 12 H 1.088362 2.810030 4.615098 4.996629 4.312580 13 H 2.991877 1.109200 3.316765 5.241869 5.913872 14 H 4.384404 3.316765 1.109200 3.045799 5.091547 15 S 3.940272 1.781184 1.781184 4.452229 5.949939 16 O 4.544950 2.639154 2.639154 4.995256 6.440254 17 O 5.007532 2.647116 2.647116 5.421058 7.062713 18 H 2.817624 1.108727 3.587416 5.402061 5.897459 19 H 4.491796 3.587416 1.108727 2.738468 4.898796 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091547 3.045799 0.000000 14 H 5.913872 5.241869 3.642515 0.000000 15 S 5.949939 4.452229 2.432112 2.432112 0.000000 16 O 6.440254 4.995256 3.512099 3.512099 1.445592 17 O 7.062713 5.421058 2.724431 2.724431 1.446316 18 H 4.898796 2.738468 1.749202 4.343562 2.432498 19 H 5.897459 5.402060 4.343562 1.749202 2.432498 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755217 3.312176 0.000000 19 H 2.755217 3.312176 4.339536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178872 0.6844067 0.6083128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4468484768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100149943725 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 -0.000071038 0.000007919 0.000341809 2 6 -0.000071038 -0.000007912 0.000341806 3 6 -0.000085775 0.000023688 -0.000084060 4 6 -0.000094393 -0.000009787 -0.000545592 5 6 -0.000094393 0.000009773 -0.000545595 6 6 -0.000085775 -0.000023691 -0.000084060 7 6 -0.000069887 0.000046300 0.000657937 8 6 -0.000069887 -0.000046285 0.000657938 9 1 -0.000006845 0.000002080 -0.000007530 10 1 0.000001158 0.000003474 -0.000077616 11 1 0.000001158 -0.000003476 -0.000077617 12 1 -0.000006845 -0.000002081 -0.000007530 13 1 -0.000012586 0.000033096 0.000094615 14 1 -0.000012586 -0.000033093 0.000094615 15 16 0.000220867 0.000000003 0.000097561 16 8 0.001166123 0.000000002 -0.000251287 17 8 -0.000682772 -0.000000013 -0.000753093 18 1 -0.000012743 -0.000042840 0.000073851 19 1 -0.000012744 0.000042841 0.000073849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166123 RMS 0.000275593 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 37 Maximum DWI gradient std dev = 0.015167957 at pt 71 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.85102 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730137 0.710257 -0.197231 2 6 0 -0.730130 -0.710269 -0.197214 3 6 0 -1.933014 -1.409895 -0.151123 4 6 0 -3.140442 -0.697725 -0.095184 5 6 0 -3.140449 0.697692 -0.095201 6 6 0 -1.933028 1.409872 -0.151157 7 6 0 0.620895 1.341895 -0.201744 8 6 0 0.620908 -1.341894 -0.201711 9 1 0 -1.938948 -2.498245 -0.149746 10 1 0 -4.082832 -1.242318 -0.047987 11 1 0 -4.082844 1.242277 -0.048017 12 1 0 -1.938973 2.498223 -0.149806 13 1 0 0.841781 1.830762 -1.172681 14 1 0 0.841799 -1.830783 -1.172636 15 16 0 1.736473 0.000010 0.154516 16 8 0 2.049005 0.000029 1.565964 17 8 0 2.821633 0.000004 -0.801729 18 1 0 0.695420 2.164262 0.538286 19 1 0 0.695441 -2.164242 0.538339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429599 1.395418 0.000000 6 C 1.392312 2.438049 2.819767 2.429599 1.402924 7 C 1.491400 2.456962 3.754645 4.280078 3.817599 8 C 2.456962 1.491400 2.555328 3.817599 4.280078 9 H 3.428989 2.158786 1.088368 2.165280 3.414762 10 H 3.882704 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428989 3.908122 3.414762 2.165280 13 H 2.162859 3.143131 4.386903 4.838631 4.278196 14 H 3.143131 2.162859 2.986674 4.278196 4.838631 15 S 2.590818 2.590818 3.942890 4.932898 4.932898 16 O 3.367033 3.367033 4.559907 5.493327 5.493327 17 O 3.672185 3.672185 5.001777 6.044202 6.044202 18 H 2.165024 3.291820 4.489827 4.827639 4.155240 19 H 3.291820 2.165024 2.820137 4.155240 4.827638 6 7 8 9 10 6 C 0.000000 7 C 2.555328 0.000000 8 C 3.754645 2.683788 0.000000 9 H 3.908122 4.615428 2.809398 0.000000 10 H 3.415613 5.369064 4.707305 2.486754 0.000000 11 H 2.158804 4.707305 5.369064 4.312557 2.484596 12 H 1.088368 2.809398 4.615428 4.996468 4.312557 13 H 2.986674 1.109279 3.325253 5.245870 5.912746 14 H 4.386904 3.325253 1.109279 3.037164 5.085578 15 S 3.942890 1.781036 1.781036 4.454501 5.953880 16 O 4.559907 2.639109 2.639109 5.008873 6.461245 17 O 5.001777 2.646488 2.646488 5.415669 7.055716 18 H 2.820137 1.108822 3.584170 5.399283 5.897474 19 H 4.489827 3.584170 1.108822 2.743178 4.901593 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085578 3.037164 0.000000 14 H 5.912746 5.245870 3.661544 0.000000 15 S 5.953880 4.454501 2.431784 2.431784 0.000000 16 O 6.461245 5.008873 3.508440 3.508440 1.445636 17 O 7.055716 5.415669 2.721966 2.721966 1.446367 18 H 4.901593 2.743178 1.749300 4.348455 2.432089 19 H 5.897473 5.399283 4.348455 1.749300 2.432089 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.751766 3.316690 0.000000 19 H 2.751766 3.316690 4.328504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188029 0.6836302 0.6075597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4021027447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100289917612 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 -0.000066829 0.000008299 0.000322330 2 6 -0.000066829 -0.000008291 0.000322332 3 6 -0.000077477 0.000023199 -0.000080219 4 6 -0.000081665 -0.000009664 -0.000515654 5 6 -0.000081665 0.000009650 -0.000515654 6 6 -0.000077477 -0.000023201 -0.000080220 7 6 -0.000065157 0.000042983 0.000625300 8 6 -0.000065156 -0.000042968 0.000625300 9 1 -0.000006170 0.000002041 -0.000007171 10 1 0.000002466 0.000003451 -0.000073251 11 1 0.000002466 -0.000003453 -0.000073250 12 1 -0.000006170 -0.000002041 -0.000007171 13 1 -0.000012019 0.000030380 0.000091611 14 1 -0.000012019 -0.000030378 0.000091612 15 16 0.000203313 0.000000001 0.000092435 16 8 0.001097087 0.000000001 -0.000253244 17 8 -0.000662482 -0.000000010 -0.000702944 18 1 -0.000012108 -0.000042308 0.000068929 19 1 -0.000012109 0.000042310 0.000068929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097087 RMS 0.000260775 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016166427 at pt 71 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.09531 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731150 0.710197 -0.191007 2 6 0 -0.731144 -0.710209 -0.190990 3 6 0 -1.934408 -1.409812 -0.152689 4 6 0 -3.142198 -0.697741 -0.105138 5 6 0 -3.142205 0.697708 -0.105155 6 6 0 -1.934422 1.409789 -0.152723 7 6 0 0.619459 1.342574 -0.189626 8 6 0 0.619472 -1.342573 -0.189593 9 1 0 -1.940297 -2.498168 -0.151415 10 1 0 -4.084898 -1.242337 -0.064684 11 1 0 -4.084910 1.242296 -0.064714 12 1 0 -1.940321 2.498145 -0.151475 13 1 0 0.839921 1.840269 -1.156250 14 1 0 0.839939 -1.840290 -1.156204 15 16 0 1.737615 0.000010 0.155097 16 8 0 2.065080 0.000029 1.563202 17 8 0 2.812671 0.000004 -0.812562 18 1 0 0.692823 2.158605 0.557638 19 1 0 0.692844 -2.158584 0.557691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819601 2.429541 1.402876 7 C 1.491324 2.457243 3.754894 4.280197 3.817473 8 C 2.457243 1.491324 2.555032 3.817473 4.280197 9 H 3.428878 2.158800 1.088373 2.165236 3.414725 10 H 3.882779 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882779 3.415563 2.157332 1.089451 12 H 2.158800 3.428878 3.907962 3.414725 2.165236 13 H 2.162642 3.147206 4.389426 4.837727 4.274058 14 H 3.147206 2.162643 2.981503 4.274058 4.837728 15 S 2.592095 2.592095 3.945388 4.936310 4.936310 16 O 3.376462 3.376462 4.574696 5.512349 5.512349 17 O 3.667339 3.667339 4.995776 6.037199 6.037199 18 H 2.164730 3.289105 4.487817 4.827564 4.157037 19 H 3.289105 2.164730 2.822721 4.157037 4.827564 6 7 8 9 10 6 C 0.000000 7 C 2.555032 0.000000 8 C 3.754894 2.685146 0.000000 9 H 3.907962 4.615746 2.808785 0.000000 10 H 3.415563 5.369204 4.707095 2.486755 0.000000 11 H 2.158796 4.707095 5.369204 4.312534 2.484633 12 H 1.088373 2.808785 4.615746 4.996313 4.312534 13 H 2.981503 1.109354 3.333692 5.249890 5.911668 14 H 4.389427 3.333693 1.109354 3.028550 5.079664 15 S 3.945388 1.780894 1.780894 4.456667 5.957633 16 O 4.574696 2.639063 2.639063 5.022345 6.481954 17 O 4.995776 2.645889 2.645889 5.410054 7.048347 18 H 2.822721 1.108915 3.580779 5.396444 5.897483 19 H 4.487817 3.580779 1.108915 2.748014 4.904455 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079664 3.028551 0.000000 14 H 5.911668 5.249890 3.680559 0.000000 15 S 5.957633 4.456667 2.431468 2.431469 0.000000 16 O 6.481954 5.022345 3.504700 3.504700 1.445681 17 O 7.048347 5.410054 2.719640 2.719640 1.446413 18 H 4.904455 2.748014 1.749396 4.353166 2.431699 19 H 5.897483 5.396444 4.353166 1.749396 2.431699 16 17 18 19 16 O 0.000000 17 O 2.490612 0.000000 18 H 2.748399 3.321259 0.000000 19 H 2.748399 3.321259 4.317189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196649 0.6828910 0.6068427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3594699744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100422282474 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000062764 0.000008669 0.000303375 2 6 -0.000062764 -0.000008662 0.000303373 3 6 -0.000069653 0.000022731 -0.000076351 4 6 -0.000069823 -0.000009539 -0.000486340 5 6 -0.000069824 0.000009527 -0.000486343 6 6 -0.000069652 -0.000022733 -0.000076351 7 6 -0.000060544 0.000039789 0.000592955 8 6 -0.000060544 -0.000039775 0.000592955 9 1 -0.000005534 0.000002004 -0.000006812 10 1 0.000003674 0.000003429 -0.000068984 11 1 0.000003674 -0.000003430 -0.000068985 12 1 -0.000005534 -0.000002004 -0.000006811 13 1 -0.000011481 0.000027688 0.000088579 14 1 -0.000011480 -0.000027685 0.000088579 15 16 0.000186821 0.000000003 0.000087385 16 8 0.001029616 0.000000002 -0.000254143 17 8 -0.000641233 -0.000000012 -0.000654181 18 1 -0.000011477 -0.000041719 0.000064051 19 1 -0.000011478 0.000041720 0.000064049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029616 RMS 0.000246260 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017260080 at pt 71 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.33960 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732145 0.710139 -0.184803 2 6 0 -0.732139 -0.710151 -0.184786 3 6 0 -1.935729 -1.409732 -0.154265 4 6 0 -3.143821 -0.697757 -0.115077 5 6 0 -3.143828 0.697723 -0.115094 6 6 0 -1.935743 1.409710 -0.154299 7 6 0 0.618031 1.343227 -0.177463 8 6 0 0.618044 -1.343225 -0.177430 9 1 0 -1.941573 -2.498094 -0.153093 10 1 0 -4.086782 -1.242355 -0.081343 11 1 0 -4.086794 1.242313 -0.081373 12 1 0 -1.941597 2.498071 -0.153154 13 1 0 0.838095 1.849764 -1.139656 14 1 0 0.838113 -1.849784 -1.139611 15 16 0 1.738699 0.000010 0.155677 16 8 0 2.081075 0.000029 1.560278 17 8 0 2.803517 0.000003 -0.823300 18 1 0 0.690227 2.152805 0.577031 19 1 0 0.690248 -2.152785 0.577083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402830 0.000000 5 C 2.412722 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819442 2.429487 1.402830 7 C 1.491252 2.457513 3.755132 4.280308 3.817348 8 C 2.457513 1.491252 2.554744 3.817348 4.280308 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882850 3.398173 2.158788 1.089450 2.157361 11 H 3.398173 3.882850 3.415515 2.157361 1.089450 12 H 2.158814 3.428772 3.907808 3.414690 2.165193 13 H 2.162439 3.151281 4.391971 4.836867 4.269969 14 H 3.151282 2.162439 2.976366 4.269969 4.836867 15 S 2.593314 2.593314 3.947766 4.939553 4.939553 16 O 3.385820 3.385820 4.589313 5.531117 5.531117 17 O 3.662360 3.662360 4.989531 6.029866 6.029866 18 H 2.164445 3.286337 4.485768 4.827489 4.158880 19 H 3.286337 2.164445 2.825377 4.158880 4.827489 6 7 8 9 10 6 C 0.000000 7 C 2.554744 0.000000 8 C 3.755132 2.686452 0.000000 9 H 3.907808 4.616049 2.808194 0.000000 10 H 3.415515 5.369334 4.706889 2.486756 0.000000 11 H 2.158788 4.706889 5.369334 4.312513 2.484668 12 H 1.088378 2.808194 4.616049 4.996165 4.312513 13 H 2.976366 1.109425 3.342077 5.253925 5.910638 14 H 4.391972 3.342077 1.109425 3.019963 5.073805 15 S 3.947766 1.780760 1.780760 4.458729 5.961198 16 O 4.589313 2.639019 2.639019 5.035668 6.502377 17 O 4.989531 2.645317 2.645317 5.404215 7.040609 18 H 2.825377 1.109004 3.577241 5.393544 5.897490 19 H 4.485768 3.577241 1.109004 2.752976 4.907385 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073805 3.019963 0.000000 14 H 5.910639 5.253925 3.699548 0.000000 15 S 5.961198 4.458728 2.431165 2.431165 0.000000 16 O 6.502376 5.035668 3.500880 3.500880 1.445727 17 O 7.040609 5.404216 2.717458 2.717458 1.446455 18 H 4.907385 2.752976 1.749489 4.357688 2.431328 19 H 5.897490 5.393544 4.357688 1.749489 2.431328 16 17 18 19 16 O 0.000000 17 O 2.490655 0.000000 18 H 2.745119 3.325879 0.000000 19 H 2.745119 3.325879 4.305590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204747 0.6821890 0.6061617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3189492906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547180464 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000058853 0.000009051 0.000284913 2 6 -0.000058852 -0.000009044 0.000284916 3 6 -0.000062272 0.000022286 -0.000072460 4 6 -0.000058850 -0.000009395 -0.000457635 5 6 -0.000058850 0.000009383 -0.000457630 6 6 -0.000062272 -0.000022289 -0.000072460 7 6 -0.000056047 0.000036716 0.000560902 8 6 -0.000056046 -0.000036702 0.000560902 9 1 -0.000004939 0.000001968 -0.000006452 10 1 0.000004787 0.000003407 -0.000064817 11 1 0.000004787 -0.000003409 -0.000064816 12 1 -0.000004939 -0.000001969 -0.000006452 13 1 -0.000010968 0.000025022 0.000085517 14 1 -0.000010968 -0.000025022 0.000085518 15 16 0.000171360 0.000000001 0.000082409 16 8 0.000963685 -0.000000001 -0.000254013 17 8 -0.000619060 -0.000000008 -0.000606771 18 1 -0.000010851 -0.000041070 0.000059214 19 1 -0.000010851 0.000041072 0.000059215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963685 RMS 0.000232038 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 46 Maximum DWI gradient std dev = 0.018470316 at pt 95 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.58390 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733121 0.710084 -0.178620 2 6 0 -0.733114 -0.710096 -0.178602 3 6 0 -1.936975 -1.409656 -0.155851 4 6 0 -3.145310 -0.697772 -0.125003 5 6 0 -3.145317 0.697738 -0.125020 6 6 0 -1.936989 1.409634 -0.155886 7 6 0 0.616614 1.343852 -0.165257 8 6 0 0.616627 -1.343850 -0.165224 9 1 0 -1.942775 -2.498024 -0.154780 10 1 0 -4.088485 -1.242372 -0.097965 11 1 0 -4.088497 1.242330 -0.097995 12 1 0 -1.942799 2.498001 -0.154840 13 1 0 0.836304 1.859241 -1.122902 14 1 0 0.836322 -1.859260 -1.122856 15 16 0 1.739723 0.000010 0.156254 16 8 0 2.096987 0.000029 1.557191 17 8 0 2.794172 0.000003 -0.833939 18 1 0 0.687634 2.146865 0.596457 19 1 0 0.687655 -2.146844 0.596510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420180 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402785 0.000000 5 C 2.412823 2.793491 2.429434 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429434 1.402785 7 C 1.491182 2.457772 3.755358 4.280411 3.817225 8 C 2.457772 1.491182 2.554467 3.817225 4.280411 9 H 3.428671 2.158827 1.088383 2.165152 3.414658 10 H 3.882919 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907662 3.414658 2.165152 13 H 2.162250 3.155355 4.394536 4.836048 4.265930 14 H 3.155355 2.162250 2.971266 4.265930 4.836049 15 S 2.594475 2.594475 3.950023 4.942626 4.942626 16 O 3.395103 3.395103 4.603757 5.549628 5.549628 17 O 3.657246 3.657246 4.983041 6.022203 6.022203 18 H 2.164169 3.283514 4.483680 4.827414 4.160771 19 H 3.283514 2.164169 2.828105 4.160771 4.827414 6 7 8 9 10 6 C 0.000000 7 C 2.554467 0.000000 8 C 3.755358 2.687703 0.000000 9 H 3.907662 4.616339 2.807625 0.000000 10 H 3.415468 5.369454 4.706687 2.486757 0.000000 11 H 2.158779 4.706687 5.369454 4.312492 2.484701 12 H 1.088383 2.807625 4.616339 4.996024 4.312492 13 H 2.971266 1.109492 3.350403 5.257974 5.909656 14 H 4.394537 3.350403 1.109492 3.011406 5.068005 15 S 3.950023 1.780633 1.780633 4.460684 5.964574 16 O 4.603756 2.638975 2.638975 5.048839 6.522512 17 O 4.983041 2.644773 2.644773 5.398153 7.032504 18 H 2.828105 1.109090 3.573555 5.390584 5.897496 19 H 4.483680 3.573555 1.109090 2.758065 4.910385 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.068005 3.011407 0.000000 14 H 5.909657 5.257974 3.718501 0.000000 15 S 5.964574 4.460684 2.430873 2.430873 0.000000 16 O 6.522511 5.048839 3.496982 3.496982 1.445773 17 O 7.032504 5.398153 2.715421 2.715421 1.446493 18 H 4.910385 2.758065 1.749579 4.362016 2.430978 19 H 5.897496 5.390584 4.362016 1.749579 2.430978 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741931 3.330547 0.000000 19 H 2.741931 3.330547 4.293708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212337 0.6815241 0.6055166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2805400162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100664748215 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 -0.000055061 0.000009365 0.000266931 2 6 -0.000055061 -0.000009360 0.000266927 3 6 -0.000055401 0.000021865 -0.000068548 4 6 -0.000048679 -0.000009304 -0.000429507 5 6 -0.000048679 0.000009293 -0.000429518 6 6 -0.000055401 -0.000021868 -0.000068549 7 6 -0.000051673 0.000033788 0.000529133 8 6 -0.000051673 -0.000033776 0.000529134 9 1 -0.000004383 0.000001935 -0.000006091 10 1 0.000005808 0.000003387 -0.000060738 11 1 0.000005808 -0.000003389 -0.000060741 12 1 -0.000004383 -0.000001935 -0.000006093 13 1 -0.000010480 0.000022385 0.000082425 14 1 -0.000010480 -0.000022380 0.000082424 15 16 0.000156899 0.000000002 0.000077519 16 8 0.000899268 0.000000002 -0.000252843 17 8 -0.000595972 -0.000000012 -0.000560717 18 1 -0.000010228 -0.000040363 0.000054428 19 1 -0.000010228 0.000040363 0.000054424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899268 RMS 0.000218098 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019796188 at pt 95 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.82819 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734076 0.710032 -0.172455 2 6 0 -0.734070 -0.710043 -0.172437 3 6 0 -1.938147 -1.409584 -0.157447 4 6 0 -3.146666 -0.697786 -0.134913 5 6 0 -3.146673 0.697752 -0.134930 6 6 0 -1.938161 1.409562 -0.157481 7 6 0 0.615206 1.344449 -0.153010 8 6 0 0.615219 -1.344447 -0.152977 9 1 0 -1.943903 -2.497956 -0.156473 10 1 0 -4.090007 -1.242388 -0.114550 11 1 0 -4.090019 1.242345 -0.114581 12 1 0 -1.943927 2.497934 -0.156534 13 1 0 0.834544 1.868694 -1.105991 14 1 0 0.834563 -1.868713 -1.105945 15 16 0 1.740689 0.000010 0.156829 16 8 0 2.112812 0.000029 1.553940 17 8 0 2.784636 0.000003 -0.844477 18 1 0 0.685045 2.140783 0.615912 19 1 0 0.685066 -2.140761 0.615964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819146 2.429385 1.402741 7 C 1.491116 2.458020 3.755574 4.280507 3.817104 8 C 2.458020 1.491116 2.554201 3.817104 4.280507 9 H 3.428574 2.158839 1.088388 2.165114 3.414627 10 H 3.882983 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882983 3.415424 2.157414 1.089448 12 H 2.158839 3.428574 3.907522 3.414627 2.165114 13 H 2.162073 3.159423 4.397120 4.835272 4.261943 14 H 3.159423 2.162073 2.966204 4.261943 4.835272 15 S 2.595577 2.595577 3.952159 4.945531 4.945531 16 O 3.404309 3.404309 4.618022 5.567880 5.567880 17 O 3.651999 3.651999 4.976307 6.014212 6.014212 18 H 2.163903 3.280639 4.481554 4.827341 4.162711 19 H 3.280639 2.163903 2.830906 4.162711 4.827341 6 7 8 9 10 6 C 0.000000 7 C 2.554201 0.000000 8 C 3.755574 2.688897 0.000000 9 H 3.907522 4.616615 2.807081 0.000000 10 H 3.415424 5.369565 4.706489 2.486759 0.000000 11 H 2.158771 4.706489 5.369565 4.312473 2.484733 12 H 1.088388 2.807081 4.616615 4.995890 4.312473 13 H 2.966204 1.109556 3.358663 5.262033 5.908721 14 H 4.397120 3.358663 1.109556 3.002885 5.062265 15 S 3.952159 1.780513 1.780513 4.462534 5.967764 16 O 4.618022 2.638933 2.638933 5.061856 6.542356 17 O 4.976307 2.644256 2.644256 5.391868 7.024033 18 H 2.830906 1.109173 3.569719 5.387564 5.897503 19 H 4.481554 3.569719 1.109173 2.763281 4.913455 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062265 3.002885 0.000000 14 H 5.908721 5.262033 3.737407 0.000000 15 S 5.967764 4.462534 2.430594 2.430594 0.000000 16 O 6.542356 5.061856 3.493009 3.493009 1.445820 17 O 7.024033 5.391868 2.713532 2.713531 1.446527 18 H 4.913455 2.763281 1.749666 4.366143 2.430648 19 H 5.897503 5.387564 4.366143 1.749666 2.430648 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738840 3.335260 0.000000 19 H 2.738840 3.335260 4.281545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219431 0.6808962 0.6049073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2442402305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775116590 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000051418 0.000009681 0.000249390 2 6 -0.000051418 -0.000009673 0.000249398 3 6 -0.000048966 0.000021463 -0.000064629 4 6 -0.000039319 -0.000009199 -0.000401956 5 6 -0.000039319 0.000009189 -0.000401940 6 6 -0.000048965 -0.000021465 -0.000064624 7 6 -0.000047412 0.000030997 0.000497648 8 6 -0.000047411 -0.000030984 0.000497649 9 1 -0.000003863 0.000001903 -0.000005736 10 1 0.000006739 0.000003368 -0.000056755 11 1 0.000006740 -0.000003370 -0.000056749 12 1 -0.000003863 -0.000001903 -0.000005733 13 1 -0.000010016 0.000019774 0.000079300 14 1 -0.000010015 -0.000019778 0.000079303 15 16 0.000143399 0.000000001 0.000072703 16 8 0.000836333 0.000000000 -0.000250674 17 8 -0.000572004 -0.000000007 -0.000515965 18 1 -0.000009609 -0.000039594 0.000049683 19 1 -0.000009611 0.000039599 0.000049688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836333 RMS 0.000204428 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021268131 at pt 95 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.07248 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735012 0.709982 -0.166307 2 6 0 -0.735005 -0.709993 -0.166290 3 6 0 -1.939244 -1.409516 -0.159051 4 6 0 -3.147889 -0.697800 -0.144810 5 6 0 -3.147896 0.697766 -0.144826 6 6 0 -1.939258 1.409493 -0.159085 7 6 0 0.613809 1.345017 -0.140725 8 6 0 0.613822 -1.345015 -0.140691 9 1 0 -1.944958 -2.497893 -0.158174 10 1 0 -4.091348 -1.242403 -0.131101 11 1 0 -4.091360 1.242360 -0.131130 12 1 0 -1.944982 2.497870 -0.158235 13 1 0 0.832817 1.878118 -1.088926 14 1 0 0.832835 -1.878137 -1.088879 15 16 0 1.741595 0.000010 0.157401 16 8 0 2.128550 0.000029 1.550527 17 8 0 2.774913 0.000003 -0.854914 18 1 0 0.682461 2.134561 0.635387 19 1 0 0.682482 -2.134538 0.635440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402700 7 C 1.491054 2.458255 3.755778 4.280595 3.816985 8 C 2.458255 1.491054 2.553946 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414598 10 H 3.883045 3.398491 2.158764 1.089447 2.157439 11 H 3.398491 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907390 3.414598 2.165077 13 H 2.161910 3.163486 4.399719 4.834536 4.258008 14 H 3.163486 2.161910 2.961184 4.258008 4.834536 15 S 2.596619 2.596619 3.954173 4.948266 4.948266 16 O 3.413434 3.413434 4.632107 5.585870 5.585869 17 O 3.646618 3.646618 4.969330 6.005894 6.005894 18 H 2.163647 3.277710 4.479392 4.827273 4.164703 19 H 3.277710 2.163647 2.833782 4.164703 4.827273 6 7 8 9 10 6 C 0.000000 7 C 2.553946 0.000000 8 C 3.755778 2.690032 0.000000 9 H 3.907390 4.616876 2.806561 0.000000 10 H 3.415381 5.369668 4.706298 2.486761 0.000000 11 H 2.158764 4.706298 5.369668 4.312455 2.484763 12 H 1.088392 2.806561 4.616876 4.995763 4.312455 13 H 2.961184 1.109616 3.366852 5.266100 5.907832 14 H 4.399719 3.366853 1.109616 2.994402 5.056588 15 S 3.954173 1.780400 1.780400 4.464278 5.970766 16 O 4.632107 2.638894 2.638894 5.074715 6.561908 17 O 4.969330 2.643767 2.643767 5.385360 7.015199 18 H 2.833782 1.109253 3.565734 5.384487 5.897511 19 H 4.479391 3.565733 1.109253 2.768626 4.916599 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056588 2.994402 0.000000 14 H 5.907832 5.266100 3.756256 0.000000 15 S 5.970766 4.464278 2.430329 2.430329 0.000000 16 O 6.561907 5.074715 3.488961 3.488961 1.445868 17 O 7.015199 5.385361 2.711792 2.711792 1.446557 18 H 4.916599 2.768625 1.749750 4.370064 2.430338 19 H 5.897511 5.384486 4.370063 1.749750 2.430338 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735850 3.340014 0.000000 19 H 2.735850 3.340014 4.269099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226044 0.6803051 0.6043337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2100487291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878410472 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000047927 0.000009994 0.000232284 2 6 -0.000047928 -0.000009991 0.000232274 3 6 -0.000042952 0.000021086 -0.000060680 4 6 -0.000030746 -0.000009085 -0.000374913 5 6 -0.000030746 0.000009075 -0.000374938 6 6 -0.000042954 -0.000021088 -0.000060690 7 6 -0.000043259 0.000028336 0.000466436 8 6 -0.000043259 -0.000028327 0.000466436 9 1 -0.000003380 0.000001873 -0.000005373 10 1 0.000007586 0.000003350 -0.000052845 11 1 0.000007585 -0.000003350 -0.000052853 12 1 -0.000003380 -0.000001873 -0.000005380 13 1 -0.000009571 0.000017209 0.000076150 14 1 -0.000009574 -0.000017198 0.000076148 15 16 0.000130847 0.000000003 0.000067965 16 8 0.000774845 -0.000000002 -0.000247517 17 8 -0.000547189 -0.000000009 -0.000472491 18 1 -0.000009000 -0.000038772 0.000045000 19 1 -0.000008998 0.000038769 0.000044990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774845 RMS 0.000191016 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022913100 at pt 95 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.31677 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735926 0.709934 -0.160177 2 6 0 -0.735919 -0.709945 -0.160159 3 6 0 -1.940265 -1.409452 -0.160662 4 6 0 -3.148980 -0.697814 -0.154691 5 6 0 -3.148987 0.697779 -0.154708 6 6 0 -1.940279 1.409429 -0.160697 7 6 0 0.612422 1.345555 -0.128402 8 6 0 0.612435 -1.345552 -0.128369 9 1 0 -1.945938 -2.497833 -0.159880 10 1 0 -4.092510 -1.242417 -0.147616 11 1 0 -4.092522 1.242373 -0.147647 12 1 0 -1.945962 2.497810 -0.159942 13 1 0 0.831120 1.887510 -1.071708 14 1 0 0.831138 -1.887527 -1.071662 15 16 0 1.742443 0.000010 0.157969 16 8 0 2.144195 0.000029 1.546950 17 8 0 2.765003 0.000003 -0.865247 18 1 0 0.679884 2.128198 0.654879 19 1 0 0.679905 -2.128176 0.654930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413097 1.402660 0.000000 5 C 2.413097 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490995 2.458478 3.755970 4.280676 3.816870 8 C 2.458478 1.490995 2.553704 3.816870 4.280676 9 H 3.428396 2.158862 1.088397 2.165042 3.414570 10 H 3.883103 3.398585 2.158756 1.089446 2.157463 11 H 3.398585 3.883103 3.415341 2.157463 1.089446 12 H 2.158862 3.428396 3.907266 3.414570 2.165042 13 H 2.161760 3.167540 4.402333 4.833840 4.254127 14 H 3.167539 2.161760 2.956206 4.254127 4.833840 15 S 2.597600 2.597600 3.956065 4.950832 4.950832 16 O 3.422477 3.422477 4.646008 5.603594 5.603594 17 O 3.641103 3.641103 4.962111 5.997252 5.997252 18 H 2.163402 3.274729 4.477193 4.827209 4.166747 19 H 3.274729 2.163402 2.836732 4.166747 4.827209 6 7 8 9 10 6 C 0.000000 7 C 2.553704 0.000000 8 C 3.755970 2.691107 0.000000 9 H 3.907266 4.617123 2.806068 0.000000 10 H 3.415341 5.369762 4.706114 2.486763 0.000000 11 H 2.158756 4.706114 5.369762 4.312437 2.484790 12 H 1.088397 2.806068 4.617123 4.995643 4.312437 13 H 2.956206 1.109671 3.374967 5.270172 5.906989 14 H 4.402333 3.374966 1.109671 2.985963 5.050974 15 S 3.956065 1.780294 1.780294 4.465916 5.973582 16 O 4.646008 2.638858 2.638858 5.087413 6.581164 17 O 4.962111 2.643304 2.643304 5.378633 7.006003 18 H 2.836732 1.109329 3.561596 5.381351 5.897524 19 H 4.477193 3.561596 1.109329 2.774097 4.919816 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050974 2.985962 0.000000 14 H 5.906989 5.270172 3.775037 0.000000 15 S 5.973582 4.465916 2.430076 2.430076 0.000000 16 O 6.581164 5.087414 3.484841 3.484841 1.445915 17 O 7.006003 5.378633 2.710205 2.710205 1.446582 18 H 4.919816 2.774097 1.749830 4.373771 2.430048 19 H 5.897524 5.381351 4.373772 1.749830 2.430048 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732966 3.344805 0.000000 19 H 2.732966 3.344804 4.256374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232187 0.6797509 0.6037959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1779653100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100974748574 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000044544 0.000010235 0.000215562 2 6 -0.000044543 -0.000010227 0.000215574 3 6 -0.000037450 0.000020735 -0.000056748 4 6 -0.000022886 -0.000009040 -0.000348424 5 6 -0.000022888 0.000009032 -0.000348397 6 6 -0.000037447 -0.000020736 -0.000056745 7 6 -0.000039218 0.000025832 0.000435488 8 6 -0.000039217 -0.000025820 0.000435489 9 1 -0.000002934 0.000001844 -0.000005024 10 1 0.000008348 0.000003332 -0.000049031 11 1 0.000008350 -0.000003335 -0.000049022 12 1 -0.000002933 -0.000001845 -0.000005016 13 1 -0.000009150 0.000014662 0.000072964 14 1 -0.000009148 -0.000014670 0.000072965 15 16 0.000119169 -0.000000002 0.000063342 16 8 0.000714774 0.000000006 -0.000243386 17 8 -0.000521496 -0.000000008 -0.000430302 18 1 -0.000008392 -0.000037884 0.000040351 19 1 -0.000008394 0.000037887 0.000040359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714774 RMS 0.000177850 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 = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024761759 at pt 95 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.56106 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736820 0.709890 -0.154062 2 6 0 -0.736813 -0.709901 -0.154044 3 6 0 -1.941211 -1.409391 -0.162280 4 6 0 -3.149938 -0.697826 -0.164559 5 6 0 -3.149945 0.697791 -0.164576 6 6 0 -1.941225 1.409368 -0.162314 7 6 0 0.611046 1.346061 -0.116046 8 6 0 0.611059 -1.346058 -0.116012 9 1 0 -1.946844 -2.497777 -0.161592 10 1 0 -4.093493 -1.242430 -0.164099 11 1 0 -4.093505 1.242386 -0.164128 12 1 0 -1.946868 2.497754 -0.161652 13 1 0 0.829453 1.896861 -1.054343 14 1 0 0.829472 -1.896879 -1.054296 15 16 0 1.743232 0.000010 0.158535 16 8 0 2.159747 0.000030 1.543210 17 8 0 2.754907 0.000003 -0.875474 18 1 0 0.677316 2.121697 0.674377 19 1 0 0.677337 -2.121674 0.674430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392813 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392813 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458688 3.756151 4.280750 3.816760 8 C 2.458688 1.490939 2.553474 3.816760 4.280750 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398674 2.158749 1.089445 2.157485 11 H 3.398674 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907149 3.414545 2.165009 13 H 2.161624 3.171583 4.404959 4.833184 4.250301 14 H 3.171583 2.161624 2.951274 4.250301 4.833185 15 S 2.598520 2.598520 3.957835 4.953229 4.953229 16 O 3.431433 3.431433 4.659723 5.621052 5.621052 17 O 3.635455 3.635455 4.954651 5.988285 5.988285 18 H 2.163167 3.271695 4.474960 4.827152 4.168846 19 H 3.271695 2.163167 2.839757 4.168845 4.827152 6 7 8 9 10 6 C 0.000000 7 C 2.553474 0.000000 8 C 3.756151 2.692120 0.000000 9 H 3.907149 4.617355 2.805601 0.000000 10 H 3.415303 5.369849 4.705938 2.486765 0.000000 11 H 2.158749 4.705938 5.369849 4.312421 2.484816 12 H 1.088400 2.805601 4.617355 4.995531 4.312421 13 H 2.951274 1.109723 3.383000 5.274246 5.906190 14 H 4.404959 3.383000 1.109723 2.977571 5.045427 15 S 3.957835 1.780195 1.780195 4.467448 5.976212 16 O 4.659723 2.638827 2.638827 5.099949 6.600122 17 O 4.954651 2.642868 2.642868 5.371685 6.996447 18 H 2.839757 1.109401 3.557307 5.378160 5.897543 19 H 4.474959 3.557307 1.109401 2.779696 4.923110 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045427 2.977571 0.000000 14 H 5.906190 5.274247 3.793741 0.000000 15 S 5.976212 4.467447 2.429837 2.429837 0.000000 16 O 6.600122 5.099948 3.480652 3.480652 1.445963 17 O 6.996448 5.371685 2.708771 2.708771 1.446603 18 H 4.923110 2.779696 1.749906 4.377262 2.429779 19 H 5.897542 5.378159 4.377262 1.749906 2.429779 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730192 3.349629 0.000000 19 H 2.730191 3.349629 4.243371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237872 0.6792333 0.6032935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1479863551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064243189 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000041321 0.000010482 0.000199243 2 6 -0.000041323 -0.000010481 0.000199222 3 6 -0.000032330 0.000020402 -0.000052804 4 6 -0.000015779 -0.000008970 -0.000322367 5 6 -0.000015780 0.000008963 -0.000322390 6 6 -0.000032333 -0.000020405 -0.000052803 7 6 -0.000035266 0.000023457 0.000404794 8 6 -0.000035268 -0.000023449 0.000404798 9 1 -0.000002520 0.000001819 -0.000004662 10 1 0.000009035 0.000003317 -0.000045277 11 1 0.000009033 -0.000003317 -0.000045285 12 1 -0.000002521 -0.000001818 -0.000004672 13 1 -0.000008746 0.000012172 0.000069749 14 1 -0.000008748 -0.000012161 0.000069749 15 16 0.000108419 0.000000008 0.000058817 16 8 0.000656061 -0.000000008 -0.000238356 17 8 -0.000495022 -0.000000007 -0.000389291 18 1 -0.000007796 -0.000036943 0.000035773 19 1 -0.000007795 0.000036942 0.000035762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656061 RMS 0.000164920 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026867720 at pt 95 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.80535 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737692 0.709848 -0.147961 2 6 0 -0.737685 -0.709859 -0.147943 3 6 0 -1.942081 -1.409335 -0.163903 4 6 0 -3.150763 -0.697838 -0.174412 5 6 0 -3.150770 0.697803 -0.174429 6 6 0 -1.942094 1.409312 -0.163938 7 6 0 0.609680 1.346536 -0.103656 8 6 0 0.609693 -1.346533 -0.103624 9 1 0 -1.947676 -2.497724 -0.163307 10 1 0 -4.094297 -1.242442 -0.180548 11 1 0 -4.094309 1.242398 -0.180579 12 1 0 -1.947700 2.497701 -0.163368 13 1 0 0.827815 1.906169 -1.036832 14 1 0 0.827834 -1.906186 -1.036786 15 16 0 1.743963 0.000010 0.159097 16 8 0 2.175202 0.000029 1.539307 17 8 0 2.744629 0.000003 -0.885594 18 1 0 0.674758 2.115058 0.693879 19 1 0 0.674778 -2.115034 0.693931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458885 3.756320 4.280819 3.816654 8 C 2.458885 1.490887 2.553258 3.816654 4.280819 9 H 3.428239 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415268 2.157506 1.089444 12 H 2.158883 3.428239 3.907040 3.414521 2.164979 13 H 2.161501 3.175613 4.407595 4.832568 4.246532 14 H 3.175613 2.161501 2.946390 4.246532 4.832568 15 S 2.599377 2.599377 3.959482 4.955458 4.955458 16 O 3.440300 3.440300 4.673248 5.638241 5.638241 17 O 3.629675 3.629675 4.946950 5.978997 5.978997 18 H 2.162943 3.268610 4.472692 4.827103 4.170999 19 H 3.268611 2.162943 2.842858 4.170999 4.827103 6 7 8 9 10 6 C 0.000000 7 C 2.553258 0.000000 8 C 3.756320 2.693069 0.000000 9 H 3.907040 4.617571 2.805164 0.000000 10 H 3.415268 5.369928 4.705771 2.486767 0.000000 11 H 2.158742 4.705771 5.369928 4.312406 2.484840 12 H 1.088404 2.805164 4.617571 4.995426 4.312406 13 H 2.946390 1.109770 3.390948 5.278322 5.905436 14 H 4.407595 3.390948 1.109770 2.969232 5.039948 15 S 3.959482 1.780103 1.780103 4.468872 5.978656 16 O 4.673249 2.638800 2.638800 5.112317 6.618781 17 O 4.946950 2.642458 2.642458 5.364519 6.986534 18 H 2.842858 1.109470 3.552865 5.374912 5.897568 19 H 4.472692 3.552865 1.109470 2.785422 4.926481 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039948 2.969231 0.000000 14 H 5.905435 5.278321 3.812356 0.000000 15 S 5.978656 4.468872 2.429612 2.429612 0.000000 16 O 6.618781 5.112318 3.476394 3.476394 1.446010 17 O 6.986534 5.364518 2.707493 2.707493 1.446621 18 H 4.926481 2.785422 1.749978 4.380530 2.429530 19 H 5.897569 5.374913 4.380530 1.749978 2.429530 16 17 18 19 16 O 0.000000 17 O 2.490861 0.000000 18 H 2.727531 3.354483 0.000000 19 H 2.727531 3.354483 4.230092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243109 0.6787524 0.6028267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1201117639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147000090 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000038236 0.000010706 0.000183240 2 6 -0.000038234 -0.000010699 0.000183251 3 6 -0.000027640 0.000020095 -0.000048874 4 6 -0.000009378 -0.000008916 -0.000296811 5 6 -0.000009378 0.000008909 -0.000296794 6 6 -0.000027637 -0.000020096 -0.000048874 7 6 -0.000031434 0.000021245 0.000374357 8 6 -0.000031433 -0.000021234 0.000374356 9 1 -0.000002142 0.000001794 -0.000004315 10 1 0.000009639 0.000003301 -0.000041610 11 1 0.000009641 -0.000003303 -0.000041603 12 1 -0.000002141 -0.000001794 -0.000004307 13 1 -0.000008363 0.000009700 0.000066498 14 1 -0.000008362 -0.000009707 0.000066498 15 16 0.000098563 -0.000000007 0.000054338 16 8 0.000598687 0.000000009 -0.000232361 17 8 -0.000467753 -0.000000005 -0.000349456 18 1 -0.000007199 -0.000035938 0.000031231 19 1 -0.000007200 0.000035940 0.000031237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598687 RMS 0.000152214 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029277948 at pt 143 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.04964 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738542 0.709810 -0.141873 2 6 0 -0.738535 -0.709820 -0.141856 3 6 0 -1.942874 -1.409282 -0.165532 4 6 0 -3.151457 -0.697849 -0.184251 5 6 0 -3.151464 0.697814 -0.184268 6 6 0 -1.942888 1.409259 -0.165566 7 6 0 0.608326 1.346978 -0.091237 8 6 0 0.608339 -1.346974 -0.091204 9 1 0 -1.948433 -2.497675 -0.165026 10 1 0 -4.094924 -1.242454 -0.196967 11 1 0 -4.094936 1.242409 -0.196997 12 1 0 -1.948458 2.497652 -0.165086 13 1 0 0.826205 1.915428 -1.019181 14 1 0 0.826224 -1.915445 -1.019133 15 16 0 1.744634 0.000010 0.159656 16 8 0 2.190557 0.000030 1.535242 17 8 0 2.734168 0.000002 -0.895604 18 1 0 0.672211 2.108282 0.713376 19 1 0 0.672231 -2.108258 0.713428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429176 1.395663 0.000000 6 C 1.392925 2.437525 2.818541 2.429176 1.402554 7 C 1.490839 2.459068 3.756476 4.280881 3.816555 8 C 2.459068 1.490839 2.553057 3.816555 4.280881 9 H 3.428168 2.158892 1.088408 2.164950 3.414499 10 H 3.883255 3.398835 2.158735 1.089443 2.157526 11 H 3.398835 3.883255 3.415234 2.157526 1.089443 12 H 2.158892 3.428168 3.906939 3.414499 2.164950 13 H 2.161392 3.179629 4.410240 4.831989 4.242819 14 H 3.179629 2.161393 2.941554 4.242819 4.831989 15 S 2.600173 2.600173 3.961007 4.957518 4.957518 16 O 3.449076 3.449076 4.686582 5.655157 5.655157 17 O 3.623762 3.623762 4.939009 5.969388 5.969388 18 H 2.162730 3.265475 4.470392 4.827063 4.173209 19 H 3.265475 2.162730 2.846035 4.173209 4.827063 6 7 8 9 10 6 C 0.000000 7 C 2.553057 0.000000 8 C 3.756476 2.693952 0.000000 9 H 3.906939 4.617773 2.804755 0.000000 10 H 3.415234 5.370000 4.705613 2.486770 0.000000 11 H 2.158735 4.705613 5.370000 4.312392 2.484863 12 H 1.088408 2.804755 4.617773 4.995328 4.312392 13 H 2.941554 1.109813 3.398805 5.282393 5.904724 14 H 4.410240 3.398805 1.109813 2.960948 5.034538 15 S 3.961007 1.780018 1.780018 4.470190 5.980914 16 O 4.686582 2.638780 2.638780 5.124518 6.637137 17 O 4.939009 2.642073 2.642073 5.357135 6.976266 18 H 2.846035 1.109535 3.548271 5.371611 5.897604 19 H 4.470392 3.548270 1.109535 2.791274 4.929929 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034538 2.960948 0.000000 14 H 5.904724 5.282394 3.830873 0.000000 15 S 5.980914 4.470190 2.429402 2.429402 0.000000 16 O 6.637137 5.124518 3.472072 3.472072 1.446058 17 O 6.976266 5.357135 2.706372 2.706372 1.446634 18 H 4.929929 2.791274 1.750046 4.383570 2.429302 19 H 5.897603 5.371611 4.383570 1.750046 2.429302 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724989 3.359364 0.000000 19 H 2.724989 3.359364 4.216539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247910 0.6783080 0.6023953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0943396837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223118302 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000035323 0.000010967 0.000167582 2 6 -0.000035324 -0.000010966 0.000167573 3 6 -0.000023284 0.000019809 -0.000044939 4 6 -0.000003702 -0.000008806 -0.000271646 5 6 -0.000003702 0.000008799 -0.000271667 6 6 -0.000023286 -0.000019811 -0.000044940 7 6 -0.000027684 0.000019168 0.000344150 8 6 -0.000027685 -0.000019162 0.000344150 9 1 -0.000001797 0.000001771 -0.000003953 10 1 0.000010173 0.000003287 -0.000037999 11 1 0.000010171 -0.000003287 -0.000038006 12 1 -0.000001798 -0.000001771 -0.000003961 13 1 -0.000007995 0.000007288 0.000063214 14 1 -0.000007996 -0.000007278 0.000063214 15 16 0.000089541 0.000000011 0.000049930 16 8 0.000542604 -0.000000010 -0.000225443 17 8 -0.000439689 -0.000000008 -0.000310763 18 1 -0.000006613 -0.000034877 0.000026757 19 1 -0.000006612 0.000034875 0.000026749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542604 RMS 0.000139719 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032069128 at pt 143 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.29394 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739370 0.709774 -0.135798 2 6 0 -0.739363 -0.709784 -0.135781 3 6 0 -1.943592 -1.409234 -0.167164 4 6 0 -3.152018 -0.697860 -0.194075 5 6 0 -3.152025 0.697824 -0.194093 6 6 0 -1.943605 1.409211 -0.167198 7 6 0 0.606984 1.347387 -0.078790 8 6 0 0.606997 -1.347383 -0.078757 9 1 0 -1.949116 -2.497630 -0.166746 10 1 0 -4.095373 -1.242464 -0.213355 11 1 0 -4.095385 1.242419 -0.213386 12 1 0 -1.949140 2.497607 -0.166808 13 1 0 0.824622 1.924633 -1.001390 14 1 0 0.824641 -1.924649 -1.001344 15 16 0 1.745247 0.000010 0.160211 16 8 0 2.205811 0.000029 1.531013 17 8 0 2.723527 0.000002 -0.905503 18 1 0 0.669677 2.101370 0.732864 19 1 0 0.669698 -2.101346 0.732914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437484 1.392975 0.000000 4 C 2.793868 2.413389 1.402524 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437484 2.818445 2.429142 1.402524 7 C 1.490795 2.459238 3.756621 4.280937 3.816461 8 C 2.459238 1.490795 2.552870 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183628 4.412891 4.831449 4.239164 14 H 3.183627 2.161297 2.936771 4.239164 4.831448 15 S 2.600906 2.600906 3.962408 4.959410 4.959411 16 O 3.457758 3.457758 4.699720 5.671800 5.671800 17 O 3.617717 3.617717 4.930830 5.959461 5.959461 18 H 2.162528 3.262289 4.468060 4.827034 4.175476 19 H 3.262289 2.162528 2.849288 4.175476 4.827035 6 7 8 9 10 6 C 0.000000 7 C 2.552870 0.000000 8 C 3.756621 2.694769 0.000000 9 H 3.906845 4.617958 2.804376 0.000000 10 H 3.415204 5.370065 4.705466 2.486772 0.000000 11 H 2.158729 4.705466 5.370065 4.312380 2.484883 12 H 1.088411 2.804376 4.617958 4.995238 4.312380 13 H 2.936771 1.109852 3.406567 5.286461 5.904055 14 H 4.412891 3.406567 1.109852 2.952726 5.029199 15 S 3.962408 1.779940 1.779940 4.471402 5.982988 16 O 4.699720 2.638766 2.638766 5.136547 6.655188 17 O 4.930830 2.641714 2.641714 5.349535 6.965644 18 H 2.849288 1.109596 3.543523 5.368257 5.897649 19 H 4.468061 3.543523 1.109596 2.797252 4.933458 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029199 2.952725 0.000000 14 H 5.904054 5.286460 3.849282 0.000000 15 S 5.982988 4.471402 2.429206 2.429206 0.000000 16 O 6.655189 5.136547 3.467686 3.467687 1.446104 17 O 6.965643 5.349535 2.705408 2.705408 1.446644 18 H 4.933458 2.797252 1.750109 4.386379 2.429093 19 H 5.897649 5.368257 4.386379 1.750109 2.429093 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722569 3.364267 0.000000 19 H 2.722569 3.364267 4.202716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252283 0.6779000 0.6019992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706672256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292689949 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 -0.000032541 0.000011194 0.000152217 2 6 -0.000032540 -0.000011188 0.000152223 3 6 -0.000019354 0.000019547 -0.000041029 4 6 0.000001311 -0.000008723 -0.000246928 5 6 0.000001310 0.000008718 -0.000246907 6 6 -0.000019351 -0.000019548 -0.000041031 7 6 -0.000024033 0.000017246 0.000314160 8 6 -0.000024032 -0.000017236 0.000314159 9 1 -0.000001484 0.000001750 -0.000003605 10 1 0.000010631 0.000003273 -0.000034458 11 1 0.000010633 -0.000003275 -0.000034452 12 1 -0.000001483 -0.000001751 -0.000003599 13 1 -0.000007645 0.000004899 0.000059894 14 1 -0.000007642 -0.000004907 0.000059895 15 16 0.000081395 -0.000000009 0.000045664 16 8 0.000487745 0.000000008 -0.000217690 17 8 -0.000410858 -0.000000002 -0.000273166 18 1 -0.000006030 -0.000033754 0.000022324 19 1 -0.000006031 0.000033756 0.000022330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487745 RMS 0.000127430 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035345813 at pt 143 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.53823 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740177 0.709741 -0.129734 2 6 0 -0.740170 -0.709751 -0.129716 3 6 0 -1.944232 -1.409190 -0.168799 4 6 0 -3.152448 -0.697869 -0.203886 5 6 0 -3.152455 0.697834 -0.203903 6 6 0 -1.944246 1.409167 -0.168833 7 6 0 0.605653 1.347761 -0.066317 8 6 0 0.605666 -1.347757 -0.066284 9 1 0 -1.949724 -2.497589 -0.168470 10 1 0 -4.095646 -1.242474 -0.229714 11 1 0 -4.095658 1.242428 -0.229744 12 1 0 -1.949748 2.497566 -0.168530 13 1 0 0.823066 1.933778 -0.983467 14 1 0 0.823084 -1.933794 -0.983419 15 16 0 1.745802 0.000010 0.160763 16 8 0 2.220960 0.000030 1.526623 17 8 0 2.712707 0.000002 -0.915289 18 1 0 0.667159 2.094325 0.752333 19 1 0 0.667179 -2.094300 0.752385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459393 3.756753 4.280987 3.816374 8 C 2.459393 1.490754 2.552698 3.816374 4.280987 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398972 2.158723 1.089441 2.157561 11 H 3.398972 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906760 3.414461 2.164900 13 H 2.161216 3.187607 4.415547 4.830944 4.235569 14 H 3.187608 2.161216 2.932040 4.235569 4.830944 15 S 2.601575 2.601575 3.963686 4.961134 4.961134 16 O 3.466343 3.466343 4.712661 5.688166 5.688166 17 O 3.611542 3.611542 4.922414 5.949216 5.949216 18 H 2.162339 3.259054 4.465699 4.827018 4.177801 19 H 3.259053 2.162339 2.852617 4.177801 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552698 0.000000 8 C 3.756753 2.695518 0.000000 9 H 3.906760 4.618128 2.804029 0.000000 10 H 3.415175 5.370123 4.705330 2.486774 0.000000 11 H 2.158723 4.705330 5.370123 4.312368 2.484902 12 H 1.088414 2.804028 4.618128 4.995155 4.312368 13 H 2.932040 1.109886 3.414229 5.290520 5.903426 14 H 4.415547 3.414229 1.109886 2.944567 5.023933 15 S 3.963686 1.779870 1.779870 4.472506 5.984876 16 O 4.712661 2.638760 2.638760 5.148402 6.672933 17 O 4.922414 2.641380 2.641380 5.341720 6.954670 18 H 2.852617 1.109653 3.538622 5.364852 5.897707 19 H 4.465698 3.538622 1.109653 2.803354 4.937067 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023933 2.944567 0.000000 14 H 5.903426 5.290520 3.867572 0.000000 15 S 5.984876 4.472506 2.429024 2.429024 0.000000 16 O 6.672933 5.148402 3.463241 3.463241 1.446150 17 O 6.954670 5.341720 2.704604 2.704604 1.446649 18 H 4.937067 2.803354 1.750167 4.388952 2.428905 19 H 5.897707 5.364851 4.388952 1.750167 2.428905 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720275 3.369188 0.000000 19 H 2.720275 3.369188 4.188626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256239 0.6775285 0.6016385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0490966473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101355800192 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000029897 0.000011403 0.000137131 2 6 -0.000029897 -0.000011401 0.000137130 3 6 -0.000015803 0.000019306 -0.000037119 4 6 0.000005663 -0.000008642 -0.000222538 5 6 0.000005663 0.000008636 -0.000222557 6 6 -0.000015805 -0.000019308 -0.000037119 7 6 -0.000020477 0.000015482 0.000284368 8 6 -0.000020478 -0.000015478 0.000284370 9 1 -0.000001203 0.000001731 -0.000003255 10 1 0.000011022 0.000003261 -0.000030966 11 1 0.000011020 -0.000003261 -0.000030971 12 1 -0.000001204 -0.000001731 -0.000003261 13 1 -0.000007304 0.000002574 0.000056538 14 1 -0.000007306 -0.000002564 0.000056538 15 16 0.000073984 0.000000011 0.000041477 16 8 0.000434116 -0.000000011 -0.000208959 17 8 -0.000381180 -0.000000008 -0.000236720 18 1 -0.000005459 -0.000032575 0.000017961 19 1 -0.000005458 0.000032574 0.000017953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434116 RMS 0.000115331 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039228630 at pt 143 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.78252 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740960 0.709711 -0.123679 2 6 0 -0.740953 -0.709721 -0.123662 3 6 0 -1.944796 -1.409149 -0.170435 4 6 0 -3.152746 -0.697878 -0.213683 5 6 0 -3.152753 0.697842 -0.213700 6 6 0 -1.944810 1.409126 -0.170470 7 6 0 0.604334 1.348101 -0.053820 8 6 0 0.604347 -1.348096 -0.053788 9 1 0 -1.950257 -2.497552 -0.170193 10 1 0 -4.095742 -1.242482 -0.246045 11 1 0 -4.095754 1.242436 -0.246076 12 1 0 -1.950282 2.497529 -0.170255 13 1 0 0.821534 1.942860 -0.965413 14 1 0 0.821553 -1.942875 -0.965366 15 16 0 1.746297 0.000010 0.161310 16 8 0 2.236001 0.000029 1.522070 17 8 0 2.701711 0.000002 -0.924961 18 1 0 0.664656 2.087148 0.771781 19 1 0 0.664677 -2.087123 0.771831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413501 1.402470 0.000000 5 C 2.413501 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490718 2.459534 3.756873 4.281033 3.816294 8 C 2.459534 1.490718 2.552541 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161148 3.191567 4.418205 4.830476 4.232033 14 H 3.191567 2.161148 2.927365 4.232033 4.830476 15 S 2.602181 2.602180 3.964840 4.962690 4.962690 16 O 3.474829 3.474829 4.725402 5.704254 5.704254 17 O 3.605236 3.605236 4.913761 5.938655 5.938655 18 H 2.162161 3.255770 4.463307 4.827015 4.180186 19 H 3.255770 2.162161 2.856022 4.180186 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552541 0.000000 8 C 3.756873 2.696197 0.000000 9 H 3.906682 4.618282 2.803713 0.000000 10 H 3.415150 5.370176 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370176 4.312357 2.484919 12 H 1.088416 2.803713 4.618282 4.995081 4.312357 13 H 2.927365 1.109916 3.421786 5.294569 5.902838 14 H 4.418205 3.421786 1.109916 2.936477 5.018741 15 S 3.964840 1.779806 1.779806 4.473503 5.986580 16 O 4.725402 2.638762 2.638762 5.160080 6.690369 17 O 4.913761 2.641069 2.641069 5.333691 6.943346 18 H 2.856022 1.109706 3.533568 5.361396 5.897779 19 H 4.463307 3.533568 1.109706 2.809580 4.940756 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018741 2.936477 0.000000 14 H 5.902838 5.294568 3.885735 0.000000 15 S 5.986580 4.473503 2.428858 2.428858 0.000000 16 O 6.690369 5.160081 3.458739 3.458739 1.446195 17 O 6.943346 5.333691 2.703960 2.703959 1.446651 18 H 4.940756 2.809581 1.750220 4.391285 2.428738 19 H 5.897779 5.361396 4.391285 1.750220 2.428738 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718111 3.374123 0.000000 19 H 2.718111 3.374123 4.174271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259785 0.6771932 0.6013130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0296248700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412526972 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000027388 0.000011606 0.000122277 2 6 -0.000027388 -0.000011602 0.000122278 3 6 -0.000012634 0.000019091 -0.000033220 4 6 0.000009371 -0.000008566 -0.000198536 5 6 0.000009372 0.000008562 -0.000198518 6 6 -0.000012632 -0.000019092 -0.000033219 7 6 -0.000017014 0.000013880 0.000254768 8 6 -0.000017013 -0.000013871 0.000254767 9 1 -0.000000955 0.000001714 -0.000002908 10 1 0.000011339 0.000003250 -0.000027538 11 1 0.000011341 -0.000003251 -0.000027533 12 1 -0.000000954 -0.000001715 -0.000002904 13 1 -0.000006981 0.000000276 0.000053144 14 1 -0.000006979 -0.000000283 0.000053144 15 16 0.000067342 -0.000000011 0.000037359 16 8 0.000381659 0.000000011 -0.000199309 17 8 -0.000350702 -0.000000001 -0.000201333 18 1 -0.000004891 -0.000031335 0.000013637 19 1 -0.000004892 0.000031336 0.000013644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381659 RMS 0.000103420 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 21 Maximum DWI gradient std dev = 0.043931447 at pt 143 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.02681 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741722 0.709685 -0.117633 2 6 0 -0.741715 -0.709695 -0.117616 3 6 0 -1.945283 -1.409114 -0.172073 4 6 0 -3.152913 -0.697886 -0.223466 5 6 0 -3.152920 0.697850 -0.223483 6 6 0 -1.945297 1.409090 -0.172107 7 6 0 0.603028 1.348405 -0.041303 8 6 0 0.603041 -1.348401 -0.041269 9 1 0 -1.950716 -2.497519 -0.171917 10 1 0 -4.095662 -1.242490 -0.262349 11 1 0 -4.095674 1.242444 -0.262379 12 1 0 -1.950740 2.497495 -0.171977 13 1 0 0.820027 1.951872 -0.947233 14 1 0 0.820046 -1.951888 -0.947185 15 16 0 1.746734 0.000010 0.161852 16 8 0 2.250933 0.000030 1.517356 17 8 0 2.690540 0.000002 -0.934517 18 1 0 0.662172 2.079842 0.791199 19 1 0 0.662192 -2.079816 0.791250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459661 3.756980 4.281073 3.816222 8 C 2.459661 1.490685 2.552401 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164858 13 H 2.161094 3.195503 4.420864 4.830043 4.228557 14 H 3.195503 2.161094 2.922747 4.228557 4.830043 15 S 2.602722 2.602722 3.965870 4.964078 4.964078 16 O 3.483214 3.483214 4.737941 5.720061 5.720061 17 O 3.598801 3.598801 4.904873 5.927780 5.927780 18 H 2.161995 3.252438 4.460888 4.827027 4.182631 19 H 3.252438 2.161995 2.859503 4.182631 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552401 0.000000 8 C 3.756980 2.696806 0.000000 9 H 3.906613 4.618419 2.803429 0.000000 10 H 3.415127 5.370222 4.705093 2.486778 0.000000 11 H 2.158713 4.705093 5.370222 4.312348 2.484934 12 H 1.088419 2.803429 4.618419 4.995014 4.312348 13 H 2.922747 1.109942 3.429235 5.298605 5.902289 14 H 4.420864 3.429235 1.109942 2.928460 5.013624 15 S 3.965870 1.779749 1.779749 4.474393 5.988100 16 O 4.737941 2.638774 2.638774 5.171581 6.707494 17 O 4.904873 2.640782 2.640782 5.325450 6.931675 18 H 2.859503 1.109755 3.528363 5.357892 5.897867 19 H 4.460888 3.528363 1.109755 2.815929 4.944528 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013624 2.928460 0.000000 14 H 5.902289 5.298605 3.903760 0.000000 15 S 5.988100 4.474393 2.428708 2.428708 0.000000 16 O 6.707493 5.171580 3.454183 3.454183 1.446239 17 O 6.931675 5.325450 2.703475 2.703475 1.446649 18 H 4.944528 2.815929 1.750268 4.393375 2.428590 19 H 5.897866 5.357891 4.393375 1.750268 2.428590 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716079 3.379068 0.000000 19 H 2.716079 3.379068 4.159657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262930 0.6768943 0.6010227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0122502671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101462940968 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 -0.000025011 0.000011781 0.000107651 2 6 -0.000025012 -0.000011780 0.000107652 3 6 -0.000009843 0.000018895 -0.000029339 4 6 0.000012453 -0.000008494 -0.000174812 5 6 0.000012453 0.000008488 -0.000174828 6 6 -0.000009845 -0.000018896 -0.000029342 7 6 -0.000013634 0.000012426 0.000225332 8 6 -0.000013635 -0.000012422 0.000225335 9 1 -0.000000735 0.000001699 -0.000002560 10 1 0.000011594 0.000003241 -0.000024149 11 1 0.000011592 -0.000003241 -0.000024152 12 1 -0.000000737 -0.000001699 -0.000002562 13 1 -0.000006666 -0.000001959 0.000049713 14 1 -0.000006667 0.000001968 0.000049713 15 16 0.000061476 0.000000012 0.000033327 16 8 0.000330321 -0.000000012 -0.000188763 17 8 -0.000319434 -0.000000007 -0.000166972 18 1 -0.000004336 -0.000030036 0.000009382 19 1 -0.000004335 0.000030036 0.000009374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330321 RMS 0.000091693 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049746756 at pt 143 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.27111 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742460 0.709661 -0.111594 2 6 0 -0.742453 -0.709671 -0.111577 3 6 0 -1.945693 -1.409082 -0.173710 4 6 0 -3.152948 -0.697893 -0.233235 5 6 0 -3.152955 0.697857 -0.233252 6 6 0 -1.945707 1.409059 -0.173745 7 6 0 0.601733 1.348674 -0.028765 8 6 0 0.601747 -1.348669 -0.028733 9 1 0 -1.951100 -2.497489 -0.173638 10 1 0 -4.095406 -1.242497 -0.278627 11 1 0 -4.095418 1.242450 -0.278658 12 1 0 -1.951124 2.497466 -0.173700 13 1 0 0.818544 1.960812 -0.928931 14 1 0 0.818563 -1.960826 -0.928884 15 16 0 1.747113 0.000010 0.162391 16 8 0 2.265753 0.000029 1.512481 17 8 0 2.679195 0.000002 -0.943955 18 1 0 0.659708 2.072407 0.810582 19 1 0 0.659728 -2.072381 0.810632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429036 1.402426 7 C 1.490656 2.459772 3.757075 4.281108 3.816158 8 C 2.459772 1.490656 2.552277 3.816158 4.281108 9 H 3.427896 2.158928 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415107 2.157601 1.089440 12 H 2.158928 3.427896 3.906552 3.414417 2.164841 13 H 2.161053 3.199415 4.423522 4.829643 4.225142 14 H 3.199415 2.161053 2.918187 4.225142 4.829643 15 S 2.603199 2.603199 3.966777 4.965298 4.965298 16 O 3.491495 3.491495 4.750274 5.735585 5.735586 17 O 3.592237 3.592237 4.895751 5.916593 5.916593 18 H 2.161842 3.249060 4.458442 4.827055 4.185138 19 H 3.249060 2.161842 2.863060 4.185138 4.827055 6 7 8 9 10 6 C 0.000000 7 C 2.552277 0.000000 8 C 3.757075 2.697343 0.000000 9 H 3.906552 4.618541 2.803179 0.000000 10 H 3.415107 5.370262 4.704993 2.486780 0.000000 11 H 2.158709 4.704993 5.370262 4.312340 2.484947 12 H 1.088421 2.803179 4.618541 4.994955 4.312340 13 H 2.918187 1.109963 3.436572 5.302626 5.901778 14 H 4.423522 3.436571 1.109963 2.920519 5.008584 15 S 3.966777 1.779699 1.779699 4.475176 5.989436 16 O 4.750275 2.638796 2.638796 5.182899 6.724305 17 O 4.895751 2.640518 2.640518 5.316999 6.919659 18 H 2.863060 1.109799 3.523006 5.354340 5.897971 19 H 4.458442 3.523006 1.109799 2.822397 4.948382 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008584 2.920519 0.000000 14 H 5.901777 5.302626 3.921639 0.000000 15 S 5.989436 4.475176 2.428573 2.428573 0.000000 16 O 6.724305 5.182899 3.449576 3.449576 1.446281 17 O 6.919659 5.316999 2.703151 2.703151 1.446644 18 H 4.948382 2.822398 1.750311 4.395219 2.428462 19 H 5.897971 5.354340 4.395219 1.750311 2.428462 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714183 3.384020 0.000000 19 H 2.714183 3.384020 4.144788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265681 0.6766315 0.6007675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969746618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507105527 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022775 0.000011960 0.000093228 2 6 -0.000022774 -0.000011956 0.000093227 3 6 -0.000007414 0.000018723 -0.000025484 4 6 0.000014907 -0.000008416 -0.000151407 5 6 0.000014906 0.000008414 -0.000151395 6 6 -0.000007411 -0.000018725 -0.000025474 7 6 -0.000010351 0.000011156 0.000196043 8 6 -0.000010349 -0.000011150 0.000196042 9 1 -0.000000547 0.000001686 -0.000002228 10 1 0.000011781 0.000003232 -0.000020804 11 1 0.000011783 -0.000003233 -0.000020802 12 1 -0.000000545 -0.000001686 -0.000002226 13 1 -0.000006359 -0.000004162 0.000046242 14 1 -0.000006357 0.000004156 0.000046242 15 16 0.000056293 -0.000000011 0.000029282 16 8 0.000280113 0.000000011 -0.000177182 17 8 -0.000287321 -0.000000001 -0.000133648 18 1 -0.000003789 -0.000028679 0.000005170 19 1 -0.000003791 0.000028680 0.000005176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287321 RMS 0.000080150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057125754 at pt 143 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.51540 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743176 0.709641 -0.105562 2 6 0 -0.743169 -0.709651 -0.105544 3 6 0 -1.946026 -1.409054 -0.175347 4 6 0 -3.152852 -0.697899 -0.242991 5 6 0 -3.152859 0.697863 -0.243008 6 6 0 -1.946039 1.409031 -0.175381 7 6 0 0.600452 1.348907 -0.016212 8 6 0 0.600465 -1.348901 -0.016178 9 1 0 -1.951409 -2.497464 -0.175360 10 1 0 -4.094974 -1.242503 -0.294881 11 1 0 -4.094986 1.242456 -0.294911 12 1 0 -1.951433 2.497440 -0.175420 13 1 0 0.817083 1.969674 -0.910513 14 1 0 0.817102 -1.969688 -0.910464 15 16 0 1.747433 0.000010 0.162925 16 8 0 2.280458 0.000030 1.507445 17 8 0 2.667679 0.000001 -0.953274 18 1 0 0.657265 2.064847 0.829923 19 1 0 0.657285 -2.064820 0.829975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757156 4.281138 3.816103 8 C 2.459869 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161026 3.203301 4.426177 4.829277 4.221789 14 H 3.203301 2.161026 2.913688 4.221789 4.829277 15 S 2.603611 2.603611 3.967559 4.966351 4.966351 16 O 3.499671 3.499671 4.762401 5.750825 5.750825 17 O 3.585545 3.585545 4.886397 5.905096 5.905096 18 H 2.161701 3.245636 4.455972 4.827101 4.187705 19 H 3.245636 2.161701 2.866692 4.187705 4.827101 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757156 2.697808 0.000000 9 H 3.906499 4.618646 2.802962 0.000000 10 H 3.415089 5.370296 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370296 4.312332 2.484958 12 H 1.088422 2.802962 4.618646 4.994904 4.312332 13 H 2.913689 1.109979 3.443791 5.306629 5.901303 14 H 4.426177 3.443791 1.109979 2.912658 5.003622 15 S 3.967559 1.779656 1.779656 4.475851 5.990587 16 O 4.762401 2.638829 2.638829 5.194035 6.740800 17 O 4.886398 2.640277 2.640277 5.308338 6.907299 18 H 2.866692 1.109839 3.517498 5.350743 5.898095 19 H 4.455971 3.517498 1.109839 2.828986 4.952319 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003622 2.912658 0.000000 14 H 5.901303 5.306629 3.939362 0.000000 15 S 5.990587 4.475851 2.428455 2.428455 0.000000 16 O 6.740800 5.194034 3.444921 3.444921 1.446323 17 O 6.907299 5.308338 2.702988 2.702988 1.446635 18 H 4.952319 2.828985 1.750348 4.396814 2.428354 19 H 5.898095 5.350743 4.396814 1.750348 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712427 3.388974 0.000000 19 H 2.712427 3.388975 4.129668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268041 0.6764048 0.6005475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837917535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545076437 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020652 0.000012089 0.000078963 2 6 -0.000020652 -0.000012090 0.000078963 3 6 -0.000005370 0.000018575 -0.000021630 4 6 0.000016768 -0.000008370 -0.000128232 5 6 0.000016769 0.000008366 -0.000128244 6 6 -0.000005373 -0.000018575 -0.000021643 7 6 -0.000007134 0.000010031 0.000166888 8 6 -0.000007135 -0.000010028 0.000166890 9 1 -0.000000386 0.000001674 -0.000001889 10 1 0.000011905 0.000003224 -0.000017497 11 1 0.000011903 -0.000003224 -0.000017499 12 1 -0.000000387 -0.000001674 -0.000001889 13 1 -0.000006063 -0.000006300 0.000042729 14 1 -0.000006064 0.000006310 0.000042729 15 16 0.000051890 0.000000013 0.000025396 16 8 0.000230899 -0.000000011 -0.000164804 17 8 -0.000254413 -0.000000007 -0.000101270 18 1 -0.000003253 -0.000027268 0.000001023 19 1 -0.000003252 0.000027266 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254413 RMS 0.000068817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066852715 at pt 286 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.75970 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001428 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697459 0.732723 -0.667266 2 6 0 -0.697447 -0.732725 -0.667252 3 6 0 -1.846394 -1.414267 -0.077514 4 6 0 -2.895982 -0.725195 0.426644 5 6 0 -2.895993 0.725161 0.426639 6 6 0 -1.846420 1.414248 -0.077527 7 6 0 0.429240 1.421937 -1.023633 8 6 0 0.429287 -1.421913 -1.023592 9 1 0 -1.828367 -2.504147 -0.077812 10 1 0 -3.763574 -1.231442 0.848723 11 1 0 -3.763593 1.231397 0.848717 12 1 0 -1.828413 2.504128 -0.077835 13 1 0 1.142235 1.089311 -1.772465 14 1 0 1.142231 -1.089288 -1.772480 15 16 0 1.775506 -0.000019 0.359295 16 8 0 1.377265 0.000080 1.724238 17 8 0 3.084188 -0.000019 -0.202323 18 1 0 0.543698 2.475961 -0.798498 19 1 0 0.543759 -2.475938 -0.798459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465448 0.000000 3 C 2.505480 1.460264 0.000000 4 C 2.855813 2.455651 1.353008 0.000000 5 C 2.455655 2.855807 2.435771 1.450356 0.000000 6 C 1.460268 2.505476 2.828516 2.435772 1.353007 7 C 1.368014 2.457438 3.757354 4.215517 3.694044 8 C 2.457434 1.368024 2.464518 3.694052 4.215517 9 H 3.479042 2.182739 1.090028 2.135169 3.438419 10 H 3.944266 3.456592 2.137035 1.089565 2.181547 11 H 3.456596 3.944260 3.396041 2.181547 1.089566 12 H 2.182741 3.479039 3.918436 3.438419 2.135169 13 H 2.175567 2.815270 4.251196 4.943249 4.612586 14 H 2.815258 2.175565 3.451145 4.612578 4.943238 15 S 2.776021 2.775996 3.912680 4.727919 4.727931 16 O 3.249697 3.249717 3.954576 4.524425 4.524405 17 O 3.879940 3.879921 5.130918 6.056725 6.056736 18 H 2.143961 3.442867 4.622363 4.855901 4.049412 19 H 3.442868 2.143968 2.712884 4.049420 4.855903 6 7 8 9 10 6 C 0.000000 7 C 2.464509 0.000000 8 C 3.757352 2.843850 0.000000 9 H 3.918437 4.626608 2.676328 0.000000 10 H 3.396041 5.303379 4.595860 2.494648 0.000000 11 H 2.137034 4.595851 5.303380 4.307882 2.462840 12 H 1.090028 2.676315 4.626603 5.008274 4.307881 13 H 3.451154 1.086164 2.715760 4.960772 6.026897 14 H 4.251187 2.715765 1.086168 3.701104 5.563976 15 S 3.912712 2.397265 2.397178 4.410172 5.695380 16 O 3.954539 3.235926 3.235938 4.449114 5.358302 17 O 5.130948 3.121740 3.121660 5.515375 7.036544 18 H 2.712876 1.083860 3.906044 5.563052 5.916990 19 H 4.622364 3.906053 1.083862 2.479336 4.776515 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.563985 3.701111 0.000000 14 H 6.026886 4.960763 2.178599 0.000000 15 S 5.695396 4.410222 2.476301 2.476289 0.000000 16 O 5.358274 4.449055 3.669958 3.670013 1.421853 17 O 7.036560 5.515423 2.724549 2.724536 1.424101 18 H 4.776506 2.479326 1.797125 3.744046 2.998051 19 H 5.916993 5.563052 3.744043 1.797132 2.997961 16 17 18 19 16 O 0.000000 17 O 2.573951 0.000000 18 H 3.631668 3.597220 0.000000 19 H 3.631721 3.597129 4.951899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898601 0.6992411 0.6531691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4166644520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= 0.014227 0.000001 -0.026968 Rot= 0.999997 0.000001 -0.002399 0.000000 Ang= 0.27 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) = 0.376692799455E-02 A.U. after 20 cycles NFock= 19 Conv=0.69D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.59D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.72D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155459 0.000140382 -0.000147410 2 6 -0.000148438 -0.000142786 -0.000149247 3 6 0.000008648 -0.000135842 0.000082671 4 6 -0.000058831 0.000023117 0.000115912 5 6 -0.000059606 -0.000023162 0.000116101 6 6 0.000009198 0.000135707 0.000081670 7 6 -0.001486426 0.001536930 -0.002363896 8 6 -0.001495115 -0.001536877 -0.002366782 9 1 -0.000014259 -0.000010753 0.000024740 10 1 -0.000000929 0.000009183 0.000013621 11 1 -0.000000703 -0.000009318 0.000013606 12 1 -0.000014252 0.000010947 0.000024839 13 1 -0.000084654 0.000107466 0.000235921 14 1 -0.000083801 -0.000107722 0.000237814 15 16 0.003913928 0.000003004 0.004250971 16 8 -0.000247289 -0.000001223 0.000984509 17 8 0.000433463 -0.000000528 -0.000400870 18 1 -0.000258137 0.000146104 -0.000377608 19 1 -0.000257338 -0.000144630 -0.000376561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250971 RMS 0.000990787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003264 at pt 31 Maximum DWI gradient std dev = 0.052118258 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696145 0.734881 -0.668848 2 6 0 -0.696131 -0.734884 -0.668836 3 6 0 -1.847392 -1.414811 -0.076483 4 6 0 -2.895800 -0.725978 0.427095 5 6 0 -2.895812 0.725944 0.427090 6 6 0 -1.847419 1.414792 -0.076498 7 6 0 0.417748 1.430220 -1.036663 8 6 0 0.417781 -1.430206 -1.036632 9 1 0 -1.829227 -2.504786 -0.076398 10 1 0 -3.763811 -1.231094 0.849700 11 1 0 -3.763830 1.231048 0.849695 12 1 0 -1.829273 2.504767 -0.076422 13 1 0 1.147623 1.088669 -1.764256 14 1 0 1.147636 -1.088656 -1.764250 15 16 0 1.784005 -0.000010 0.368556 16 8 0 1.376288 0.000074 1.728711 17 8 0 3.086214 -0.000021 -0.204023 18 1 0 0.527251 2.486731 -0.821612 19 1 0 0.527309 -2.486710 -0.821560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469765 0.000000 3 C 2.509471 1.462390 0.000000 4 C 2.858965 2.457577 1.351755 0.000000 5 C 2.457579 2.858963 2.436309 1.451922 0.000000 6 C 1.462392 2.509470 2.829604 2.436310 1.351754 7 C 1.363650 2.462458 3.761251 4.215611 3.690292 8 C 2.462457 1.363652 2.460312 3.690292 4.215609 9 H 3.482860 2.183447 1.090126 2.134301 3.439291 10 H 3.947356 3.458733 2.136405 1.089578 2.182205 11 H 3.458735 3.947354 3.395749 2.182205 1.089578 12 H 2.183448 3.482859 3.919620 3.439291 2.134301 13 H 2.173607 2.815088 4.252777 4.944111 4.613343 14 H 2.815089 2.173606 3.453279 4.613340 4.944109 15 S 2.787008 2.786987 3.922597 4.736141 4.736150 16 O 3.253184 3.253201 3.956355 4.524609 4.524593 17 O 3.881029 3.881007 5.134041 6.058863 6.058875 18 H 2.142199 3.449466 4.627763 4.857783 4.046849 19 H 3.449465 2.142200 2.709855 4.046849 4.857780 6 7 8 9 10 6 C 0.000000 7 C 2.460312 0.000000 8 C 3.761250 2.860426 0.000000 9 H 3.919620 4.631984 2.669423 0.000000 10 H 3.395750 5.303432 4.591689 2.494507 0.000000 11 H 2.136405 4.591689 5.303430 4.307760 2.462142 12 H 1.090126 2.669422 4.631983 5.009553 4.307760 13 H 3.453282 1.085711 2.721550 4.962199 6.027956 14 H 4.252778 2.721555 1.085713 3.703510 5.565549 15 S 3.922624 2.426285 2.426228 4.418974 5.703098 16 O 3.956323 3.257516 3.257539 4.450626 5.358083 17 O 5.134072 3.139999 3.139936 5.518306 7.039085 18 H 2.709854 1.083722 3.924361 5.569881 5.918507 19 H 4.627760 3.924362 1.083722 2.471610 4.773195 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565553 3.703516 0.000000 14 H 6.027955 4.962201 2.177325 0.000000 15 S 5.703111 4.419015 2.477719 2.477697 0.000000 16 O 5.358057 4.450574 3.665807 3.665842 1.419949 17 O 7.039102 5.518356 2.716193 2.716159 1.422532 18 H 4.773195 2.471607 1.796668 3.749245 3.029821 19 H 5.918504 5.569879 3.749239 1.796671 3.029742 16 17 18 19 16 O 0.000000 17 O 2.580564 0.000000 18 H 3.661759 3.621277 0.000000 19 H 3.661795 3.621183 4.973441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744690 0.6972124 0.6516886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1088055256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000255 0.000000 -0.000266 Rot= 1.000000 0.000000 -0.000016 0.000000 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) = 0.317899658188E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.98D-08 Max=5.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.92D-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 0.000051443 0.000357098 -0.000337112 2 6 0.000051188 -0.000357252 -0.000337248 3 6 -0.000141322 -0.000160223 0.000195405 4 6 -0.000024560 -0.000083295 0.000164481 5 6 -0.000024532 0.000083376 0.000164327 6 6 -0.000141252 0.000160184 0.000195244 7 6 -0.002755962 0.002285062 -0.003679211 8 6 -0.002756511 -0.002285961 -0.003680311 9 1 -0.000020854 -0.000013892 0.000035949 10 1 -0.000002369 0.000010738 0.000024876 11 1 -0.000002375 -0.000010722 0.000024849 12 1 -0.000020845 0.000013886 0.000035909 13 1 -0.000011892 0.000082415 0.000244988 14 1 -0.000012161 -0.000082622 0.000245216 15 16 0.006254379 0.000002475 0.006833781 16 8 -0.000338496 -0.000000754 0.001654204 17 8 0.000713457 -0.000000267 -0.000608781 18 1 -0.000408596 0.000217527 -0.000588227 19 1 -0.000408738 -0.000217773 -0.000588341 ------------------------------------------------------------------- Cartesian Forces: Max 0.006833781 RMS 0.001590847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003098 at pt 14 Maximum DWI gradient std dev = 0.029996002 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48845 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695182 0.736697 -0.670348 2 6 0 -0.695168 -0.736701 -0.670336 3 6 0 -1.848312 -1.415258 -0.075597 4 6 0 -2.895699 -0.726604 0.427632 5 6 0 -2.895711 0.726570 0.427626 6 6 0 -1.848338 1.415239 -0.075613 7 6 0 0.406598 1.438122 -1.049871 8 6 0 0.406629 -1.438111 -1.049843 9 1 0 -1.830026 -2.505310 -0.074938 10 1 0 -3.763945 -1.230778 0.850888 11 1 0 -3.763964 1.230734 0.850881 12 1 0 -1.830072 2.505291 -0.074963 13 1 0 1.151667 1.088960 -1.757598 14 1 0 1.151679 -1.088950 -1.757592 15 16 0 1.792582 -0.000007 0.377965 16 8 0 1.375444 0.000073 1.733400 17 8 0 3.088234 -0.000022 -0.205658 18 1 0 0.509824 2.497363 -0.846169 19 1 0 0.509877 -2.497345 -0.846120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473397 0.000000 3 C 2.512836 1.464205 0.000000 4 C 2.861657 2.459262 1.350741 0.000000 5 C 2.459263 2.861655 2.436740 1.453174 0.000000 6 C 1.464206 2.512835 2.830496 2.436741 1.350741 7 C 1.360131 2.467345 3.765051 4.215948 3.687078 8 C 2.467345 1.360132 2.456509 3.687078 4.215947 9 H 3.486114 2.184120 1.090205 2.133548 3.439956 10 H 3.949991 3.460582 2.135897 1.089583 2.182704 11 H 3.460583 3.949989 3.395491 2.182703 1.089583 12 H 2.184121 3.486113 3.920591 3.439957 2.133548 13 H 2.171877 2.815311 4.254422 4.944964 4.613870 14 H 2.815312 2.171877 3.454784 4.613867 4.944963 15 S 2.798332 2.798312 3.932526 4.744511 4.744520 16 O 3.257009 3.257025 3.958312 4.525013 4.524997 17 O 3.882387 3.882365 5.137052 6.061059 6.061071 18 H 2.140770 3.455733 4.632838 4.859435 4.044246 19 H 3.455733 2.140772 2.706599 4.044245 4.859433 6 7 8 9 10 6 C 0.000000 7 C 2.456510 0.000000 8 C 3.765050 2.876233 0.000000 9 H 3.920591 4.637202 2.663077 0.000000 10 H 3.395491 5.303711 4.587969 2.494319 0.000000 11 H 2.135897 4.587969 5.303709 4.307583 2.461512 12 H 1.090205 2.663078 4.637201 5.010600 4.307584 13 H 3.454788 1.085320 2.728018 4.963931 6.028982 14 H 4.254424 2.728023 1.085321 3.705127 5.566655 15 S 3.932551 2.455175 2.455125 4.427748 5.710818 16 O 3.958281 3.279214 3.279239 4.452198 5.357905 17 O 5.137083 3.157868 3.157809 5.521127 7.041550 18 H 2.706599 1.083578 3.942092 5.576417 5.919809 19 H 4.632837 3.942092 1.083578 2.463723 4.769653 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566659 3.705134 0.000000 14 H 6.028981 4.963934 2.177910 0.000000 15 S 5.710830 4.427785 2.481381 2.481362 0.000000 16 O 5.357880 4.452148 3.663716 3.663750 1.418170 17 O 7.041567 5.521178 2.710109 2.710076 1.421032 18 H 4.769654 2.463723 1.796180 3.755571 3.062815 19 H 5.919806 5.576415 3.755565 1.796182 3.062746 16 17 18 19 16 O 0.000000 17 O 2.587198 0.000000 18 H 3.693228 3.646284 0.000000 19 H 3.693267 3.646196 4.994709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592470 0.6951033 0.6502170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7968183725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000301 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 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) = 0.237792046181E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081100 0.000411706 -0.000429765 2 6 0.000080985 -0.000411965 -0.000429915 3 6 -0.000208829 -0.000147221 0.000221336 4 6 -0.000027870 -0.000103863 0.000216818 5 6 -0.000027841 0.000103966 0.000216658 6 6 -0.000208692 0.000147168 0.000221168 7 6 -0.003403705 0.002601303 -0.004501436 8 6 -0.003404466 -0.002602192 -0.004502275 9 1 -0.000022974 -0.000012948 0.000043134 10 1 -0.000000775 0.000010516 0.000036528 11 1 -0.000000777 -0.000010496 0.000036497 12 1 -0.000022957 0.000012942 0.000043101 13 1 -0.000007568 0.000089749 0.000217724 14 1 -0.000007575 -0.000089808 0.000217743 15 16 0.007671858 0.000001957 0.008440810 16 8 -0.000336854 -0.000000556 0.002129253 17 8 0.000876834 -0.000000171 -0.000697863 18 1 -0.000514896 0.000252983 -0.000739714 19 1 -0.000514999 -0.000253070 -0.000739801 ------------------------------------------------------------------- Cartesian Forces: Max 0.008440810 RMS 0.001947532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002220 at pt 67 Maximum DWI gradient std dev = 0.016357021 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73270 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694551 0.738198 -0.671804 2 6 0 -0.694538 -0.738203 -0.671793 3 6 0 -1.849177 -1.415593 -0.074849 4 6 0 -2.895676 -0.727092 0.428264 5 6 0 -2.895688 0.727059 0.428257 6 6 0 -1.849203 1.415574 -0.074866 7 6 0 0.395759 1.445517 -1.063285 8 6 0 0.395788 -1.445507 -1.063259 9 1 0 -1.830766 -2.505707 -0.073465 10 1 0 -3.763977 -1.230509 0.852303 11 1 0 -3.763996 1.230465 0.852295 12 1 0 -1.830811 2.505687 -0.073491 13 1 0 1.154310 1.089973 -1.752663 14 1 0 1.154323 -1.089964 -1.752658 15 16 0 1.801222 -0.000006 0.387519 16 8 0 1.374793 0.000071 1.738335 17 8 0 3.090254 -0.000022 -0.207174 18 1 0 0.491625 2.507624 -0.872013 19 1 0 0.491675 -2.507610 -0.871967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476400 0.000000 3 C 2.515618 1.465739 0.000000 4 C 2.863944 2.460743 1.349933 0.000000 5 C 2.460745 2.863942 2.437060 1.454150 0.000000 6 C 1.465740 2.515617 2.831168 2.437060 1.349933 7 C 1.357326 2.471971 3.768646 4.216455 3.684360 8 C 2.471972 1.357327 2.453104 3.684359 4.216453 9 H 3.488826 2.184738 1.090269 2.132894 3.440429 10 H 3.952225 3.462180 2.135492 1.089580 2.183073 11 H 3.462181 3.952223 3.395254 2.183073 1.089580 12 H 2.184739 3.488825 3.921324 3.440430 2.132894 13 H 2.170320 2.815803 4.256038 4.945762 4.614175 14 H 2.815805 2.170321 3.455733 4.614173 4.945761 15 S 2.809981 2.809963 3.942472 4.753017 4.753025 16 O 3.261255 3.261272 3.960521 4.525700 4.525685 17 O 3.884019 3.883997 5.139974 6.063314 6.063326 18 H 2.139619 3.461569 4.637506 4.860856 4.041659 19 H 3.461569 2.139620 2.703236 4.041657 4.860853 6 7 8 9 10 6 C 0.000000 7 C 2.453105 0.000000 8 C 3.768646 2.891024 0.000000 9 H 3.921324 4.642125 2.657303 0.000000 10 H 3.395255 5.304149 4.584675 2.494089 0.000000 11 H 2.135492 4.584676 5.304147 4.307364 2.460974 12 H 1.090269 2.657304 4.642124 5.011394 4.307365 13 H 3.455736 1.084921 2.734829 4.965813 6.029928 14 H 4.256040 2.734834 1.084922 3.706045 5.567337 15 S 3.942495 2.483886 2.483843 4.436483 5.718532 16 O 3.960492 3.301044 3.301072 4.453892 5.357830 17 O 5.140005 3.175344 3.175288 5.523837 7.043939 18 H 2.703237 1.083443 3.958915 5.582532 5.920900 19 H 4.637505 3.958915 1.083443 2.455879 4.765991 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567341 3.706051 0.000000 14 H 6.029928 4.965816 2.179937 0.000000 15 S 5.718542 4.436518 2.487354 2.487337 0.000000 16 O 5.357806 4.453843 3.663819 3.663853 1.416526 17 O 7.043956 5.523887 2.706382 2.706349 1.419600 18 H 4.765992 2.455880 1.795671 3.762625 3.096720 19 H 5.920896 5.582531 3.762620 1.795672 3.096659 16 17 18 19 16 O 0.000000 17 O 2.593803 0.000000 18 H 3.725819 3.671944 0.000000 19 H 3.725861 3.671860 5.015234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442375 0.6929080 0.6487621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4821134049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 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) = 0.145967180771E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=3.09D-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 0.000048526 0.000396637 -0.000487480 2 6 0.000048414 -0.000396901 -0.000487614 3 6 -0.000241718 -0.000113839 0.000211566 4 6 -0.000040192 -0.000096393 0.000264304 5 6 -0.000040156 0.000096506 0.000264148 6 6 -0.000241567 0.000113781 0.000211412 7 6 -0.003697083 0.002620575 -0.004949081 8 6 -0.003697708 -0.002621326 -0.004949839 9 1 -0.000022657 -0.000010049 0.000046247 10 1 0.000001748 0.000009269 0.000046699 11 1 0.000001746 -0.000009247 0.000046667 12 1 -0.000022638 0.000010042 0.000046217 13 1 -0.000021010 0.000096672 0.000166289 14 1 -0.000021021 -0.000096713 0.000166298 15 16 0.008400701 0.000001580 0.009318961 16 8 -0.000257281 -0.000000413 0.002441890 17 8 0.000956597 -0.000000102 -0.000691945 18 1 -0.000577310 0.000255090 -0.000832328 19 1 -0.000577392 -0.000255172 -0.000832412 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318961 RMS 0.002129032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001574 at pt 45 Maximum DWI gradient std dev = 0.011081214 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97695 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694224 0.739433 -0.673278 2 6 0 -0.694211 -0.739438 -0.673268 3 6 0 -1.850008 -1.415821 -0.074219 4 6 0 -2.895718 -0.727472 0.428997 5 6 0 -2.895730 0.727439 0.428990 6 6 0 -1.850033 1.415802 -0.074236 7 6 0 0.385170 1.452326 -1.076907 8 6 0 0.385197 -1.452318 -1.076883 9 1 0 -1.831448 -2.505983 -0.072003 10 1 0 -3.763910 -1.230288 0.853946 11 1 0 -3.763929 1.230244 0.853937 12 1 0 -1.831492 2.505964 -0.072030 13 1 0 1.155692 1.091423 -1.749400 14 1 0 1.155705 -1.091416 -1.749395 15 16 0 1.809902 -0.000004 0.397203 16 8 0 1.374398 0.000071 1.743522 17 8 0 3.092270 -0.000022 -0.208530 18 1 0 0.472919 2.517302 -0.898862 19 1 0 0.472967 -2.517290 -0.898818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478871 0.000000 3 C 2.517902 1.467045 0.000000 4 C 2.865902 2.462065 1.349281 0.000000 5 C 2.462066 2.865900 2.437277 1.454911 0.000000 6 C 1.467046 2.517901 2.831623 2.437278 1.349281 7 C 1.355073 2.476251 3.771959 4.217047 3.682049 8 C 2.476251 1.355074 2.450063 3.682048 4.217046 9 H 3.491065 2.185294 1.090322 2.132316 3.440742 10 H 3.954135 3.463578 2.135166 1.089570 2.183350 11 H 3.463578 3.954134 3.395031 2.183350 1.089570 12 H 2.185294 3.491064 3.921829 3.440743 2.132316 13 H 2.168899 2.816426 4.257551 4.946485 4.614313 14 H 2.816428 2.168900 3.456264 4.614311 4.946485 15 S 2.821939 2.821923 3.952432 4.761625 4.761633 16 O 3.266003 3.266020 3.963045 4.526719 4.526704 17 O 3.885913 3.885892 5.142824 6.065610 6.065622 18 H 2.138675 3.466907 4.641712 4.862045 4.039133 19 H 3.466907 2.138676 2.699891 4.039131 4.862043 6 7 8 9 10 6 C 0.000000 7 C 2.450064 0.000000 8 C 3.771958 2.904644 0.000000 9 H 3.921829 4.646659 2.652076 0.000000 10 H 3.395031 5.304665 4.581756 2.493830 0.000000 11 H 2.135166 4.581758 5.304664 4.307115 2.460532 12 H 1.090322 2.652078 4.646659 5.011947 4.307116 13 H 3.456267 1.084529 2.741635 4.967696 6.030775 14 H 4.257553 2.741639 1.084530 3.706444 5.567700 15 S 3.952453 2.512394 2.512356 4.445167 5.726220 16 O 3.963016 3.323016 3.323047 4.455770 5.357923 17 O 5.142854 3.192457 3.192404 5.526435 7.046248 18 H 2.699892 1.083316 3.974579 5.588130 5.921781 19 H 4.641710 3.974578 1.083316 2.448281 4.762319 11 12 13 14 15 11 H 0.000000 12 H 2.493830 0.000000 13 H 5.567703 3.706449 0.000000 14 H 6.030775 4.967699 2.182839 0.000000 15 S 5.726230 4.445200 2.495418 2.495403 0.000000 16 O 5.357900 4.455722 3.665978 3.666011 1.415005 17 O 7.046266 5.526484 2.704786 2.704753 1.418232 18 H 4.762322 2.448283 1.795195 3.769940 3.131156 19 H 5.921778 5.588129 3.769935 1.795196 3.131101 16 17 18 19 16 O 0.000000 17 O 2.600307 0.000000 18 H 3.759164 3.697902 0.000000 19 H 3.759208 3.697821 5.034592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294759 0.6906285 0.6473301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1664237918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 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) = 0.490688734658E-03 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 -0.000017153 0.000349632 -0.000533224 2 6 -0.000017258 -0.000349898 -0.000533346 3 6 -0.000255372 -0.000074586 0.000185803 4 6 -0.000053429 -0.000078710 0.000306308 5 6 -0.000053397 0.000078827 0.000306158 6 6 -0.000255225 0.000074532 0.000185671 7 6 -0.003761818 0.002450531 -0.005135679 8 6 -0.003762338 -0.002451170 -0.005136349 9 1 -0.000021160 -0.000006555 0.000046277 10 1 0.000004514 0.000007578 0.000055109 11 1 0.000004514 -0.000007557 0.000055078 12 1 -0.000021140 0.000006551 0.000046250 13 1 -0.000042440 0.000097578 0.000107168 14 1 -0.000042452 -0.000097613 0.000107173 15 16 0.008639327 0.000001297 0.009674664 16 8 -0.000120918 -0.000000314 0.002632026 17 8 0.000979668 -0.000000057 -0.000617696 18 1 -0.000601927 0.000234515 -0.000875653 19 1 -0.000601996 -0.000234582 -0.000875738 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674664 RMS 0.002189502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001110 at pt 45 Maximum DWI gradient std dev = 0.008579412 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22121 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694195 0.740443 -0.674837 2 6 0 -0.694182 -0.740450 -0.674826 3 6 0 -1.850823 -1.415953 -0.073689 4 6 0 -2.895809 -0.727768 0.429841 5 6 0 -2.895821 0.727736 0.429834 6 6 0 -1.850848 1.415933 -0.073706 7 6 0 0.374784 1.458489 -1.090747 8 6 0 0.374810 -1.458483 -1.090724 9 1 0 -1.832081 -2.506151 -0.070572 10 1 0 -3.763748 -1.230113 0.855827 11 1 0 -3.763767 1.230070 0.855817 12 1 0 -1.832124 2.506132 -0.070600 13 1 0 1.155915 1.093042 -1.747757 14 1 0 1.155928 -1.093035 -1.747752 15 16 0 1.818597 -0.000003 0.407007 16 8 0 1.374321 0.000070 1.748971 17 8 0 3.094282 -0.000022 -0.209681 18 1 0 0.453983 2.526217 -0.926441 19 1 0 0.454029 -2.526206 -0.926400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480893 0.000000 3 C 2.519764 1.468158 0.000000 4 C 2.867588 2.463252 1.348753 0.000000 5 C 2.463253 2.867587 2.437407 1.455504 0.000000 6 C 1.468159 2.519763 2.831885 2.437408 1.348754 7 C 1.353250 2.480123 3.774937 4.217664 3.680085 8 C 2.480123 1.353251 2.447369 3.680083 4.217662 9 H 3.492893 2.185781 1.090364 2.131802 3.440926 10 H 3.955778 3.464809 2.134905 1.089556 2.183561 11 H 3.464810 3.955777 3.394816 2.183561 1.089556 12 H 2.185782 3.492892 3.922130 3.440927 2.131802 13 H 2.167577 2.817043 4.258877 4.947096 4.614317 14 H 2.817045 2.167578 3.456489 4.614315 4.947095 15 S 2.834214 2.834199 3.962401 4.770303 4.770310 16 O 3.271354 3.271371 3.965951 4.528119 4.528105 17 O 3.888086 3.888065 5.145621 6.067931 6.067944 18 H 2.137897 3.471700 4.645429 4.863026 4.036731 19 H 3.471700 2.137897 2.696687 4.036729 4.863024 6 7 8 9 10 6 C 0.000000 7 C 2.447370 0.000000 8 C 3.774936 2.916971 0.000000 9 H 3.922130 4.650740 2.647393 0.000000 10 H 3.394816 5.305203 4.579179 2.493557 0.000000 11 H 2.134905 4.579180 5.305201 4.306850 2.460183 12 H 1.090364 2.647395 4.650740 5.012284 4.306851 13 H 3.456491 1.084149 2.748108 4.969433 6.031483 14 H 4.258879 2.748111 1.084150 3.706484 5.567820 15 S 3.962422 2.540681 2.540646 4.453797 5.733863 16 O 3.965922 3.345154 3.345186 4.457903 5.358247 17 O 5.145651 3.209236 3.209185 5.528932 7.048475 18 H 2.696689 1.083195 3.988870 5.593150 5.922478 19 H 4.645428 3.988870 1.083195 2.441135 4.758764 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 5.567823 3.706489 0.000000 14 H 6.031483 4.969437 2.186078 0.000000 15 S 5.733873 4.453828 2.505375 2.505361 0.000000 16 O 5.358225 4.457856 3.670068 3.670102 1.413595 17 O 7.048493 5.528981 2.705131 2.705098 1.416925 18 H 4.758766 2.441138 1.794786 3.777071 3.165761 19 H 5.922475 5.593149 3.777067 1.794787 3.165711 16 17 18 19 16 O 0.000000 17 O 2.606642 0.000000 18 H 3.792924 3.723816 0.000000 19 H 3.792970 3.723739 5.052423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149783 0.6882648 0.6459245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8508594333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.483660426141E-03 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.66D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099634 0.000293014 -0.000579463 2 6 -0.000099734 -0.000293267 -0.000579578 3 6 -0.000259239 -0.000038476 0.000154502 4 6 -0.000063135 -0.000059700 0.000342885 5 6 -0.000063106 0.000059814 0.000342748 6 6 -0.000259102 0.000038426 0.000154384 7 6 -0.003680981 0.002167742 -0.005139093 8 6 -0.003681421 -0.002168290 -0.005139682 9 1 -0.000019194 -0.000003299 0.000044245 10 1 0.000007272 0.000005832 0.000061960 11 1 0.000007272 -0.000005811 0.000061931 12 1 -0.000019175 0.000003295 0.000044220 13 1 -0.000065171 0.000090598 0.000048478 14 1 -0.000065182 -0.000090624 0.000048479 15 16 0.008533251 0.000001063 0.009659513 16 8 0.000053788 -0.000000238 0.002730808 17 8 0.000965960 -0.000000019 -0.000497228 18 1 -0.000596206 0.000200289 -0.000879515 19 1 -0.000596265 -0.000200347 -0.000879594 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659513 RMS 0.002167430 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= -0.0001822288 Current lowest Hessian eigenvalue = 0.0000547081 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007303360 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46547 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694476 0.741267 -0.676548 2 6 0 -0.694464 -0.741273 -0.676538 3 6 0 -1.851639 -1.416003 -0.073247 4 6 0 -2.895935 -0.727999 0.430810 5 6 0 -2.895947 0.727967 0.430802 6 6 0 -1.851663 1.415983 -0.073264 7 6 0 0.364573 1.463951 -1.104811 8 6 0 0.364598 -1.463947 -1.104790 9 1 0 -1.832673 -2.506230 -0.069183 10 1 0 -3.763486 -1.229981 0.857965 11 1 0 -3.763505 1.229939 0.857954 12 1 0 -1.832715 2.506210 -0.069212 13 1 0 1.155060 1.094579 -1.747689 14 1 0 1.155072 -1.094573 -1.747684 15 16 0 1.827285 -0.000002 0.416918 16 8 0 1.374633 0.000070 1.754699 17 8 0 3.096294 -0.000022 -0.210581 18 1 0 0.435090 2.534223 -0.954482 19 1 0 0.435135 -2.534215 -0.954444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482540 0.000000 3 C 2.521271 1.469106 0.000000 4 C 2.869042 2.464320 1.348324 0.000000 5 C 2.464320 2.869041 2.437468 1.455965 0.000000 6 C 1.469107 2.521270 2.831986 2.437469 1.348324 7 C 1.351764 2.483544 3.777546 4.218257 3.678420 8 C 2.483545 1.351765 2.445012 3.678419 4.218256 9 H 3.494369 2.186200 1.090399 2.131344 3.441012 10 H 3.957192 3.465896 2.134695 1.089538 2.183724 11 H 3.465896 3.957191 3.394610 2.183724 1.089538 12 H 2.186200 3.494368 3.922261 3.441013 2.131344 13 H 2.166323 2.817527 4.259932 4.947546 4.614205 14 H 2.817529 2.166324 3.456496 4.614204 4.947546 15 S 2.846827 2.846813 3.972380 4.779015 4.779022 16 O 3.277429 3.277447 3.969317 4.529958 4.529943 17 O 3.890575 3.890555 5.148389 6.070268 6.070280 18 H 2.137256 3.475920 4.648655 4.863832 4.034524 19 H 3.475921 2.137256 2.693741 4.034523 4.863830 6 7 8 9 10 6 C 0.000000 7 C 2.445014 0.000000 8 C 3.777546 2.927898 0.000000 9 H 3.922261 4.654326 2.643262 0.000000 10 H 3.394611 5.305717 4.576923 2.493282 0.000000 11 H 2.134694 4.576924 5.305716 4.306583 2.459920 12 H 1.090399 2.643264 4.654326 5.012440 4.306583 13 H 3.456499 1.083789 2.753943 4.970891 6.032007 14 H 4.259933 2.753946 1.083789 3.706313 5.567761 15 S 3.972399 2.568724 2.568693 4.462372 5.741436 16 O 3.969288 3.367486 3.367520 4.460369 5.358864 17 O 5.148418 3.225704 3.225655 5.531346 7.050615 18 H 2.693742 1.083076 4.001615 5.597559 5.923026 19 H 4.648654 4.001614 1.083076 2.434629 4.755446 11 12 13 14 15 11 H 0.000000 12 H 2.493282 0.000000 13 H 5.567763 3.706317 0.000000 14 H 6.032007 4.970894 2.189152 0.000000 15 S 5.741446 4.462401 2.517046 2.517033 0.000000 16 O 5.358842 4.460322 3.675988 3.676021 1.412286 17 O 7.050633 5.531394 2.707258 2.707226 1.415677 18 H 4.755449 2.434632 1.794466 3.783610 3.200194 19 H 5.923024 5.597559 3.783606 1.794466 3.200148 16 17 18 19 16 O 0.000000 17 O 2.612746 0.000000 18 H 3.826791 3.749372 0.000000 19 H 3.826840 3.749298 5.068437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007490 0.6858155 0.6445473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5360747961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143290121059E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000190367 0.000237859 -0.000631279 2 6 -0.000190459 -0.000238096 -0.000631384 3 6 -0.000258647 -0.000010367 0.000122175 4 6 -0.000067253 -0.000043020 0.000374629 5 6 -0.000067230 0.000043128 0.000374503 6 6 -0.000258519 0.000010321 0.000122075 7 6 -0.003508093 0.001826934 -0.005014194 8 6 -0.003508465 -0.001827403 -0.005014705 9 1 -0.000017166 -0.000000714 0.000040929 10 1 0.000009971 0.000004275 0.000067615 11 1 0.000009971 -0.000004255 0.000067587 12 1 -0.000017149 0.000000712 0.000040907 13 1 -0.000085879 0.000076517 -0.000005466 14 1 -0.000085891 -0.000076541 -0.000005467 15 16 0.008189260 0.000000871 0.009384427 16 8 0.000251076 -0.000000180 0.002762704 17 8 0.000930078 0.000000009 -0.000348421 18 1 -0.000567594 0.000159680 -0.000853280 19 1 -0.000567646 -0.000159728 -0.000853355 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384427 RMS 0.002090193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006529201 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70973 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695094 0.741932 -0.678485 2 6 0 -0.695082 -0.741940 -0.678475 3 6 0 -1.852472 -1.415993 -0.072888 4 6 0 -2.896082 -0.728179 0.431918 5 6 0 -2.896093 0.728147 0.431910 6 6 0 -1.852496 1.415973 -0.072905 7 6 0 0.354519 1.468668 -1.119101 8 6 0 0.354542 -1.468665 -1.119082 9 1 0 -1.833234 -2.506238 -0.067847 10 1 0 -3.763115 -1.229885 0.860392 11 1 0 -3.763134 1.229844 0.860380 12 1 0 -1.833276 2.506219 -0.067877 13 1 0 1.153185 1.095809 -1.749162 14 1 0 1.153198 -1.095804 -1.749156 15 16 0 1.835937 -0.000001 0.426922 16 8 0 1.375403 0.000069 1.760724 17 8 0 3.098314 -0.000022 -0.211185 18 1 0 0.416508 2.541212 -0.982726 19 1 0 0.416550 -2.541206 -0.982689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483872 0.000000 3 C 2.522481 1.469910 0.000000 4 C 2.870291 2.465271 1.347975 0.000000 5 C 2.465272 2.870290 2.437479 1.456326 0.000000 6 C 1.469910 2.522481 2.831965 2.437479 1.347975 7 C 1.350546 2.486484 3.779767 4.218791 3.677021 8 C 2.486484 1.350546 2.442992 3.677020 4.218790 9 H 3.495548 2.186551 1.090427 2.130940 3.441029 10 H 3.958404 3.466847 2.134527 1.089516 2.183853 11 H 3.466848 3.958403 3.394417 2.183853 1.089516 12 H 2.186551 3.495547 3.922262 3.441029 2.130940 13 H 2.165113 2.817762 4.260636 4.947788 4.613990 14 H 2.817764 2.165113 3.456363 4.613989 4.947788 15 S 2.859809 2.859796 3.982362 4.787721 4.787728 16 O 3.284366 3.284384 3.973228 4.532290 4.532276 17 O 3.893432 3.893412 5.151154 6.072609 6.072621 18 H 2.136733 3.479553 4.651403 4.864503 4.032583 19 H 3.479553 2.136734 2.691153 4.032581 4.864501 6 7 8 9 10 6 C 0.000000 7 C 2.442993 0.000000 8 C 3.779767 2.937333 0.000000 9 H 3.922262 4.657389 2.639700 0.000000 10 H 3.394418 5.306175 4.574979 2.493020 0.000000 11 H 2.134527 4.574981 5.306174 4.306324 2.459728 12 H 1.090427 2.639702 4.657390 5.012457 4.306325 13 H 3.456365 1.083452 2.758869 4.971948 6.032299 14 H 4.260638 2.758872 1.083453 3.706062 5.567571 15 S 3.982380 2.596493 2.596465 4.470888 5.748904 16 O 3.973199 3.390042 3.390077 4.463250 5.359828 17 O 5.151183 3.241879 3.241832 5.533700 7.052663 18 H 2.691155 1.082955 4.012674 5.601348 5.923471 19 H 4.651402 4.012673 1.082955 2.428927 4.752485 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.567573 3.706066 0.000000 14 H 6.032299 4.971950 2.191613 0.000000 15 S 5.748913 4.470916 2.530275 2.530264 0.000000 16 O 5.359807 4.463204 3.683657 3.683691 1.411071 17 O 7.052680 5.533747 2.711042 2.711010 1.414488 18 H 4.752487 2.428930 1.794243 3.789197 3.234139 19 H 5.923469 5.601348 3.789194 1.794243 3.234097 16 17 18 19 16 O 0.000000 17 O 2.618559 0.000000 18 H 3.860493 3.774286 0.000000 19 H 3.860544 3.774214 5.082418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867848 0.6832789 0.6431989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2223942682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233729125586E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283819 0.000188987 -0.000689240 2 6 -0.000283905 -0.000189206 -0.000689335 3 6 -0.000256617 0.000007985 0.000090082 4 6 -0.000065075 -0.000029847 0.000402250 5 6 -0.000065056 0.000029946 0.000402138 6 6 -0.000256503 -0.000008026 0.000089999 7 6 -0.003278998 0.001467455 -0.004800278 8 6 -0.003279317 -0.001467857 -0.004800718 9 1 -0.000015341 0.000001046 0.000036839 10 1 0.000012692 0.000003039 0.000072471 11 1 0.000012692 -0.000003021 0.000072446 12 1 -0.000015326 -0.000001047 0.000036819 13 1 -0.000102933 0.000057275 -0.000052432 14 1 -0.000102944 -0.000057296 -0.000052434 15 16 0.007686467 0.000000709 0.008931345 16 8 0.000457753 -0.000000134 0.002746472 17 8 0.000882455 0.000000033 -0.000185505 18 1 -0.000523090 0.000118212 -0.000805426 19 1 -0.000523135 -0.000118251 -0.000805493 ------------------------------------------------------------------- Cartesian Forces: Max 0.008931345 RMS 0.001977525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006028461 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95398 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696083 0.742467 -0.680725 2 6 0 -0.696071 -0.742475 -0.680715 3 6 0 -1.853340 -1.415943 -0.072613 4 6 0 -2.896230 -0.728321 0.433185 5 6 0 -2.896242 0.728289 0.433177 6 6 0 -1.853364 1.415923 -0.072631 7 6 0 0.344617 1.472605 -1.133606 8 6 0 0.344640 -1.472603 -1.133588 9 1 0 -1.833777 -2.506199 -0.066578 10 1 0 -3.762616 -1.229817 0.863154 11 1 0 -3.762635 1.229776 0.863142 12 1 0 -1.833819 2.506179 -0.066608 13 1 0 1.150342 1.096538 -1.752138 14 1 0 1.150355 -1.096533 -1.752133 15 16 0 1.844521 0.000000 0.436999 16 8 0 1.376708 0.000069 1.767073 17 8 0 3.100352 -0.000022 -0.211444 18 1 0 0.398482 2.547114 -1.010919 19 1 0 0.398524 -2.547109 -1.010885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484942 0.000000 3 C 2.523445 1.470585 0.000000 4 C 2.871351 2.466105 1.347693 0.000000 5 C 2.466106 2.871350 2.437458 1.456610 0.000000 6 C 1.470585 2.523445 2.831866 2.437458 1.347693 7 C 1.349541 2.488920 3.781591 4.219242 3.675865 8 C 2.488920 1.349541 2.441310 3.675864 4.219241 9 H 3.496477 2.186839 1.090448 2.130591 3.441002 10 H 3.959430 3.467669 2.134394 1.089493 2.183956 11 H 3.467670 3.959429 3.394241 2.183956 1.089493 12 H 2.186839 3.496477 3.922175 3.441003 2.130591 13 H 2.163927 2.817651 4.260924 4.947777 4.613681 14 H 2.817653 2.163927 3.456153 4.613680 4.947777 15 S 2.873192 2.873180 3.992339 4.796372 4.796379 16 O 3.292313 3.292332 3.977781 4.535174 4.535160 17 O 3.896721 3.896701 5.153947 6.074946 6.074958 18 H 2.136317 3.482596 4.653702 4.865084 4.030973 19 H 3.482596 2.136318 2.689011 4.030971 4.865082 6 7 8 9 10 6 C 0.000000 7 C 2.441311 0.000000 8 C 3.781592 2.945209 0.000000 9 H 3.922175 4.659918 2.636728 0.000000 10 H 3.394242 5.306552 4.573344 2.492783 0.000000 11 H 2.134394 4.573345 5.306552 4.306086 2.459593 12 H 1.090448 2.636730 4.659919 5.012378 4.306087 13 H 3.456154 1.083145 2.762652 4.972504 6.032316 14 H 4.260925 2.762654 1.083145 3.705847 5.567294 15 S 3.992357 2.623943 2.623918 4.479342 5.756217 16 O 3.977752 3.412845 3.412881 4.466640 5.361188 17 O 5.153976 3.257773 3.257728 5.536022 7.054607 18 H 2.689012 1.082830 4.021949 5.604528 5.923858 19 H 4.653701 4.021948 1.082830 2.424161 4.749985 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 H 5.567296 3.705850 0.000000 14 H 6.032316 4.972507 2.193071 0.000000 15 S 5.756226 4.479368 2.544917 2.544907 0.000000 16 O 5.361167 4.466593 3.693011 3.693045 1.409945 17 O 7.054624 5.536070 2.716380 2.716348 1.413362 18 H 4.749987 2.424164 1.794121 3.793530 3.267305 19 H 5.923856 5.604528 3.793527 1.794121 3.267268 16 17 18 19 16 O 0.000000 17 O 2.624020 0.000000 18 H 3.893790 3.798310 0.000000 19 H 3.893843 3.798241 5.094222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730776 0.6806540 0.6418792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9099197223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318499125797E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375300 0.000147949 -0.000751056 2 6 -0.000375379 -0.000148144 -0.000751143 3 6 -0.000254887 0.000017001 0.000057810 4 6 -0.000056650 -0.000020223 0.000426462 5 6 -0.000056633 0.000020311 0.000426362 6 6 -0.000254785 -0.000017039 0.000057740 7 6 -0.003018866 0.001117687 -0.004526542 8 6 -0.003019143 -0.001118032 -0.004526918 9 1 -0.000013894 0.000002002 0.000032185 10 1 0.000015526 0.000002163 0.000076829 11 1 0.000015525 -0.000002147 0.000076807 12 1 -0.000013880 -0.000002004 0.000032168 13 1 -0.000115696 0.000035325 -0.000091263 14 1 -0.000115707 -0.000035343 -0.000091266 15 16 0.007084499 0.000000571 0.008362092 16 8 0.000662920 -0.000000097 0.002696171 17 8 0.000830288 0.000000053 -0.000019721 18 1 -0.000468948 0.000079786 -0.000743329 19 1 -0.000468988 -0.000079819 -0.000743386 ------------------------------------------------------------------- Cartesian Forces: Max 0.008362092 RMS 0.001843929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 45 Maximum DWI gradient std dev = 0.005658837 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19822 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697479 0.742891 -0.683340 2 6 0 -0.697468 -0.742900 -0.683331 3 6 0 -1.854260 -1.415876 -0.072433 4 6 0 -2.896360 -0.728434 0.434634 5 6 0 -2.896372 0.728402 0.434625 6 6 0 -1.854284 1.415855 -0.072451 7 6 0 0.334875 1.475744 -1.148299 8 6 0 0.334897 -1.475743 -1.148282 9 1 0 -1.834322 -2.506133 -0.065397 10 1 0 -3.761961 -1.229769 0.866308 11 1 0 -3.761980 1.229729 0.866295 12 1 0 -1.834363 2.506113 -0.065428 13 1 0 1.146582 1.096611 -1.756572 14 1 0 1.146594 -1.096606 -1.756568 15 16 0 1.852996 0.000000 0.447121 16 8 0 1.378623 0.000069 1.773768 17 8 0 3.102420 -0.000022 -0.211314 18 1 0 0.381236 2.551895 -1.038818 19 1 0 0.381276 -2.551892 -1.038786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485790 0.000000 3 C 2.524207 1.471143 0.000000 4 C 2.872236 2.466816 1.347467 0.000000 5 C 2.466817 2.872235 2.437423 1.456836 0.000000 6 C 1.471143 2.524207 2.831731 2.437424 1.347467 7 C 1.348709 2.490844 3.783023 4.219591 3.674932 8 C 2.490844 1.348709 2.439968 3.674931 4.219591 9 H 3.497202 2.187069 1.090462 2.130299 3.440958 10 H 3.960283 3.468363 2.134290 1.089470 2.184039 11 H 3.468363 3.960282 3.394087 2.184039 1.089470 12 H 2.187069 3.497201 3.922046 3.440958 2.130299 13 H 2.162755 2.817120 4.260747 4.947479 4.613285 14 H 2.817121 2.162755 3.455918 4.613284 4.947479 15 S 2.886997 2.886986 4.002298 4.804910 4.804916 16 O 3.301419 3.301438 3.983076 4.538665 4.538651 17 O 3.900509 3.900489 5.156803 6.077269 6.077281 18 H 2.135998 3.485060 4.655593 4.865620 4.029749 19 H 3.485061 2.135999 2.687377 4.029748 4.865619 6 7 8 9 10 6 C 0.000000 7 C 2.439969 0.000000 8 C 3.783023 2.951486 0.000000 9 H 3.922046 4.661913 2.634360 0.000000 10 H 3.394087 5.306835 4.572015 2.492584 0.000000 11 H 2.134290 4.572016 5.306835 4.305877 2.459498 12 H 1.090462 2.634362 4.661913 5.012246 4.305878 13 H 3.455919 1.082870 2.765113 4.972487 6.032026 14 H 4.260748 2.765115 1.082870 3.705763 5.566967 15 S 4.002315 2.651014 2.650991 4.487727 5.763314 16 O 3.983047 3.435914 3.435952 4.470637 5.362983 17 O 5.156831 3.273398 3.273354 5.538349 7.056435 18 H 2.687378 1.082699 4.029391 5.607129 5.924236 19 H 4.655593 4.029391 1.082699 2.420424 4.748032 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 H 5.566968 3.705765 0.000000 14 H 6.032026 4.972488 2.193217 0.000000 15 S 5.763323 4.487753 2.560828 2.560819 0.000000 16 O 5.362963 4.470591 3.703991 3.704026 1.408909 17 O 7.056452 5.538395 2.723184 2.723153 1.412302 18 H 4.748033 2.420426 1.794095 3.796380 3.299433 19 H 5.924235 5.607129 3.796377 1.794095 3.299398 16 17 18 19 16 O 0.000000 17 O 2.629074 0.000000 18 H 3.926479 3.821241 0.000000 19 H 3.926533 3.821175 5.103787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596167 0.6779417 0.6405874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5986120386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.397001797990E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460340 0.000114756 -0.000812880 2 6 -0.000460415 -0.000114931 -0.000812958 3 6 -0.000254376 0.000018495 0.000024328 4 6 -0.000042516 -0.000013715 0.000447785 5 6 -0.000042502 0.000013792 0.000447698 6 6 -0.000254287 -0.000018528 0.000024271 7 6 -0.002746121 0.000797970 -0.004215257 8 6 -0.002746361 -0.000798265 -0.004215573 9 1 -0.000012962 0.000002305 0.000026982 10 1 0.000018557 0.000001624 0.000080862 11 1 0.000018556 -0.000001610 0.000080844 12 1 -0.000012949 -0.000002307 0.000026968 13 1 -0.000124052 0.000013103 -0.000121483 14 1 -0.000124063 -0.000013120 -0.000121489 15 16 0.006429249 0.000000449 0.007724293 16 8 0.000857736 -0.000000065 0.002622066 17 8 0.000778086 0.000000073 0.000140233 18 1 -0.000410603 0.000046871 -0.000673320 19 1 -0.000410638 -0.000046898 -0.000673369 ------------------------------------------------------------------- Cartesian Forces: Max 0.007724293 RMS 0.001700185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000145 at pt 33 Maximum DWI gradient std dev = 0.005329916 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.44246 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699316 0.743223 -0.686400 2 6 0 -0.699305 -0.743232 -0.686391 3 6 0 -1.855252 -1.415810 -0.072370 4 6 0 -2.896448 -0.728525 0.436289 5 6 0 -2.896460 0.728494 0.436280 6 6 0 -1.855275 1.415790 -0.072388 7 6 0 0.325302 1.478087 -1.163140 8 6 0 0.325323 -1.478087 -1.163124 9 1 0 -1.834892 -2.506060 -0.064347 10 1 0 -3.761117 -1.229732 0.869918 11 1 0 -3.761136 1.229692 0.869904 12 1 0 -1.834932 2.506040 -0.064378 13 1 0 1.141965 1.095928 -1.762391 14 1 0 1.141976 -1.095924 -1.762387 15 16 0 1.861315 0.000001 0.457250 16 8 0 1.381223 0.000069 1.780833 17 8 0 3.104532 -0.000022 -0.210749 18 1 0 0.364951 2.555569 -1.066192 19 1 0 0.364990 -2.555567 -1.066162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486456 0.000000 3 C 2.524806 1.471597 0.000000 4 C 2.872954 2.467401 1.347288 0.000000 5 C 2.467401 2.872953 2.437392 1.457019 0.000000 6 C 1.471597 2.524806 2.831600 2.437392 1.347288 7 C 1.348016 2.492261 3.784076 4.219832 3.674205 8 C 2.492262 1.348016 2.438961 3.674204 4.219832 9 H 3.497760 2.187249 1.090470 2.130064 3.440915 10 H 3.960972 3.468930 2.134210 1.089447 2.184107 11 H 3.468930 3.960972 3.393959 2.184107 1.089447 12 H 2.187249 3.497760 3.921911 3.440915 2.130064 13 H 2.161590 2.816125 4.260083 4.946878 4.612812 14 H 2.816126 2.161591 3.455700 4.612812 4.946878 15 S 2.901232 2.901221 4.012217 4.813263 4.813270 16 O 3.311821 3.311840 3.989216 4.542810 4.542796 17 O 3.904858 3.904840 5.159755 6.079568 6.079580 18 H 2.135768 3.486973 4.657128 4.866154 4.028949 19 H 3.486974 2.135768 2.686288 4.028948 4.866153 6 7 8 9 10 6 C 0.000000 7 C 2.438962 0.000000 8 C 3.784076 2.956173 0.000000 9 H 3.921911 4.663390 2.632597 0.000000 10 H 3.393959 5.307017 4.570988 2.492430 0.000000 11 H 2.134210 4.570989 5.307016 4.305704 2.459425 12 H 1.090470 2.632599 4.663391 5.012101 4.305705 13 H 3.455701 1.082629 2.766148 4.971855 6.031414 14 H 4.260084 2.766149 1.082629 3.705883 5.566620 15 S 4.012233 2.677636 2.677616 4.496037 5.770119 16 O 3.989187 3.459260 3.459299 4.475351 5.365243 17 O 5.159783 3.288765 3.288723 5.540720 7.058128 18 H 2.686289 1.082562 4.035015 5.609197 5.924649 19 H 4.657128 4.035015 1.082562 2.417760 4.746683 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566621 3.705884 0.000000 14 H 6.031414 4.971857 2.191851 0.000000 15 S 5.770128 4.496062 2.577853 2.577845 0.000000 16 O 5.365223 4.475305 3.716529 3.716563 1.407963 17 O 7.058145 5.540765 2.731368 2.731338 1.411316 18 H 4.746684 2.417762 1.794156 3.797612 3.330302 19 H 5.924648 5.609198 3.797610 1.794156 3.330271 16 17 18 19 16 O 0.000000 17 O 2.633665 0.000000 18 H 3.958401 3.842933 0.000000 19 H 3.958457 3.842869 5.111137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463891 0.6751458 0.6393220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2883531175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469069001520E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-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 -0.000534798 0.000088537 -0.000870144 2 6 -0.000534863 -0.000088688 -0.000870212 3 6 -0.000255391 0.000014930 -0.000011341 4 6 -0.000023594 -0.000009669 0.000466497 5 6 -0.000023580 0.000009736 0.000466423 6 6 -0.000255311 -0.000014961 -0.000011387 7 6 -0.002474527 0.000522056 -0.003884108 8 6 -0.002474738 -0.000522309 -0.003884373 9 1 -0.000012654 0.000002142 0.000021139 10 1 0.000021806 0.000001364 0.000084596 11 1 0.000021805 -0.000001352 0.000084579 12 1 -0.000012643 -0.000002145 0.000021127 13 1 -0.000128255 -0.000007195 -0.000143168 14 1 -0.000128264 0.000007180 -0.000143172 15 16 0.005756305 0.000000349 0.007055321 16 8 0.001035159 -0.000000040 0.002531737 17 8 0.000728616 0.000000086 0.000287606 18 1 -0.000352520 0.000020684 -0.000600539 19 1 -0.000352550 -0.000020707 -0.000600580 ------------------------------------------------------------------- Cartesian Forces: Max 0.007055321 RMS 0.001554315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004993519 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.68669 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701614 0.743480 -0.689960 2 6 0 -0.701603 -0.743490 -0.689951 3 6 0 -1.856335 -1.415762 -0.072455 4 6 0 -2.896469 -0.728602 0.438177 5 6 0 -2.896480 0.728571 0.438167 6 6 0 -1.856358 1.415741 -0.072473 7 6 0 0.315914 1.479669 -1.178069 8 6 0 0.315934 -1.479670 -1.178054 9 1 0 -1.835521 -2.505997 -0.063487 10 1 0 -3.760043 -1.229700 0.874051 11 1 0 -3.760062 1.229661 0.874037 12 1 0 -1.835561 2.505977 -0.063519 13 1 0 1.136568 1.094453 -1.769489 14 1 0 1.136579 -1.094450 -1.769485 15 16 0 1.869425 0.000001 0.467344 16 8 0 1.384574 0.000069 1.788281 17 8 0 3.106701 -0.000021 -0.209711 18 1 0 0.349751 2.558195 -1.092833 19 1 0 0.349788 -2.558194 -1.092804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486970 0.000000 3 C 2.525276 1.471957 0.000000 4 C 2.873517 2.467859 1.347149 0.000000 5 C 2.467859 2.873517 2.437376 1.457173 0.000000 6 C 1.471957 2.525275 2.831503 2.437376 1.347149 7 C 1.347438 2.493197 3.784781 4.219966 3.673669 8 C 2.493198 1.347438 2.438276 3.673668 4.219965 9 H 3.498187 2.187386 1.090471 2.129885 3.440890 10 H 3.961509 3.469374 2.134150 1.089425 2.184161 11 H 3.469375 3.961509 3.393860 2.184161 1.089425 12 H 2.187386 3.498187 3.921804 3.440890 2.129885 13 H 2.160435 2.814660 4.258941 4.945979 4.612277 14 H 2.814661 2.160435 3.455530 4.612276 4.945979 15 S 2.915880 2.915870 4.022072 4.821355 4.821361 16 O 3.323631 3.323650 3.996299 4.547645 4.547631 17 O 3.909821 3.909803 5.162838 6.081829 6.081841 18 H 2.135618 3.488378 4.658360 4.866720 4.028586 19 H 3.488378 2.135619 2.685748 4.028585 4.866719 6 7 8 9 10 6 C 0.000000 7 C 2.438277 0.000000 8 C 3.784781 2.959338 0.000000 9 H 3.921804 4.664386 2.631419 0.000000 10 H 3.393860 5.307099 4.570253 2.492328 0.000000 11 H 2.134150 4.570254 5.307099 4.305572 2.459360 12 H 1.090471 2.631421 4.664386 5.011974 4.305572 13 H 3.455531 1.082424 2.765745 4.970613 6.030489 14 H 4.258941 2.765746 1.082424 3.706248 5.566281 15 S 4.022087 2.703737 2.703718 4.504269 5.776547 16 O 3.996270 3.482884 3.482924 4.480896 5.367982 17 O 5.162865 3.303891 3.303850 5.543181 7.059662 18 H 2.685749 1.082418 4.038905 5.610794 5.925132 19 H 4.658360 4.038905 1.082418 2.416153 4.745959 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566282 3.706249 0.000000 14 H 6.030489 4.970615 2.188904 0.000000 15 S 5.776555 4.504293 2.595829 2.595822 0.000000 16 O 5.367963 4.480849 3.730538 3.730573 1.407109 17 O 7.059679 5.543226 2.740841 2.740812 1.410410 18 H 4.745961 2.416154 1.794292 3.797206 3.359749 19 H 5.925131 5.610794 3.797204 1.794292 3.359721 16 17 18 19 16 O 0.000000 17 O 2.637745 0.000000 18 H 3.989447 3.863308 0.000000 19 H 3.989504 3.863246 5.116389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333785 0.6722730 0.6380808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9789602084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534836734175E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-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 -0.000595255 0.000068184 -0.000918531 2 6 -0.000595313 -0.000068320 -0.000918590 3 6 -0.000257769 0.000008889 -0.000049581 4 6 -0.000001089 -0.000007403 0.000482504 5 6 -0.000001078 0.000007461 0.000482441 6 6 -0.000257698 -0.000008916 -0.000049616 7 6 -0.002214262 0.000297729 -0.003547229 8 6 -0.002214447 -0.000297944 -0.003547449 9 1 -0.000013026 0.000001711 0.000014590 10 1 0.000025240 0.000001305 0.000087924 11 1 0.000025239 -0.000001295 0.000087910 12 1 -0.000013017 -0.000001712 0.000014581 13 1 -0.000128817 -0.000023871 -0.000156783 14 1 -0.000128826 0.000023856 -0.000156788 15 16 0.005093282 0.000000266 0.006384558 16 8 0.001189922 -0.000000020 0.002430625 17 8 0.000683142 0.000000097 0.000417456 18 1 -0.000298101 0.000001436 -0.000528993 19 1 -0.000298127 -0.000001454 -0.000529029 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384558 RMS 0.001412152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004630442 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.93092 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704380 0.743675 -0.694059 2 6 0 -0.704369 -0.743685 -0.694051 3 6 0 -1.857529 -1.415741 -0.072728 4 6 0 -2.896395 -0.728668 0.440320 5 6 0 -2.896406 0.728637 0.440310 6 6 0 -1.857551 1.415720 -0.072746 7 6 0 0.306722 1.480557 -1.193016 8 6 0 0.306742 -1.480559 -1.193002 9 1 0 -1.836253 -2.505954 -0.062900 10 1 0 -3.758698 -1.229666 0.878768 11 1 0 -3.758717 1.229628 0.878752 12 1 0 -1.836292 2.505934 -0.062932 13 1 0 1.130487 1.092228 -1.777725 14 1 0 1.130497 -1.092225 -1.777721 15 16 0 1.877274 0.000002 0.477353 16 8 0 1.388730 0.000069 1.796123 17 8 0 3.108939 -0.000021 -0.208173 18 1 0 0.335690 2.559875 -1.118564 19 1 0 0.335726 -2.559875 -1.118536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487361 0.000000 3 C 2.525645 1.472236 0.000000 4 C 2.873941 2.468197 1.347045 0.000000 5 C 2.468198 2.873941 2.437382 1.457304 0.000000 6 C 1.472236 2.525645 2.831461 2.437382 1.347045 7 C 1.346952 2.493697 3.785177 4.220002 3.673305 8 C 2.493698 1.346952 2.437885 3.673304 4.220002 9 H 3.498512 2.187488 1.090465 2.129760 3.440890 10 H 3.961909 3.469706 2.134107 1.089405 2.184203 11 H 3.469706 3.961908 3.393789 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440890 2.129760 13 H 2.159295 2.812760 4.257365 4.944811 4.611696 14 H 2.812761 2.159295 3.455425 4.611696 4.944811 15 S 2.930904 2.930894 4.031832 4.829104 4.829110 16 O 3.336924 3.336944 4.004411 4.553191 4.553178 17 O 3.915428 3.915410 5.166083 6.084037 6.084049 18 H 2.135540 3.489333 4.659345 4.867340 4.028643 19 H 3.489333 2.135540 2.685726 4.028642 4.867339 6 7 8 9 10 6 C 0.000000 7 C 2.437886 0.000000 8 C 3.785178 2.961116 0.000000 9 H 3.921745 4.664952 2.630778 0.000000 10 H 3.393790 5.307093 4.569790 2.492277 0.000000 11 H 2.134107 4.569791 5.307093 4.305479 2.459294 12 H 1.090465 2.630779 4.664952 5.011888 4.305479 13 H 3.455426 1.082253 2.763998 4.968811 6.029284 14 H 4.257365 2.763999 1.082253 3.706865 5.565973 15 S 4.031847 2.729251 2.729234 4.512424 5.782508 16 O 4.004382 3.506784 3.506825 4.487385 5.371201 17 O 5.166110 3.318802 3.318763 5.545785 7.061014 18 H 2.685727 1.082270 4.041223 5.611986 5.925704 19 H 4.659345 4.041223 1.082270 2.415526 4.745839 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565974 3.706866 0.000000 14 H 6.029284 4.968812 2.184452 0.000000 15 S 5.782517 4.512447 2.614579 2.614573 0.000000 16 O 5.371182 4.487339 3.745916 3.745950 1.406353 17 O 7.061030 5.545829 2.751504 2.751476 1.409591 18 H 4.745840 2.415528 1.794487 3.795265 3.387681 19 H 5.925703 5.611986 3.795264 1.794487 3.387655 16 17 18 19 16 O 0.000000 17 O 2.641273 0.000000 18 H 4.019564 3.882369 0.000000 19 H 4.019623 3.882309 5.119750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205657 0.6693334 0.6368608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6701986059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594640501896E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 -0.000639493 0.000052583 -0.000954657 2 6 -0.000639547 -0.000052701 -0.000954706 3 6 -0.000261069 0.000002578 -0.000089828 4 6 0.000023619 -0.000006345 0.000495318 5 6 0.000023630 0.000006395 0.000495268 6 6 -0.000261007 -0.000002602 -0.000089854 7 6 -0.001972467 0.000127224 -0.003215810 8 6 -0.001972627 -0.000127410 -0.003215993 9 1 -0.000014058 0.000001179 0.000007384 10 1 0.000028766 0.000001374 0.000090647 11 1 0.000028765 -0.000001365 0.000090635 12 1 -0.000014049 -0.000001180 0.000007377 13 1 -0.000126344 -0.000035903 -0.000163262 14 1 -0.000126353 0.000035889 -0.000163267 15 16 0.004461104 0.000000195 0.005734760 16 8 0.001318516 -0.000000004 0.002322607 17 8 0.000641851 0.000000106 0.000526477 18 1 -0.000249607 -0.000011431 -0.000461533 19 1 -0.000249630 0.000011416 -0.000461562 ------------------------------------------------------------------- Cartesian Forces: Max 0.005734760 RMS 0.001277727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004243761 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17515 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707600 0.743821 -0.698717 2 6 0 -0.707590 -0.743832 -0.698709 3 6 0 -1.858849 -1.415750 -0.073232 4 6 0 -2.896199 -0.728726 0.442738 5 6 0 -2.896210 0.728695 0.442728 6 6 0 -1.858871 1.415730 -0.073250 7 6 0 0.297732 1.480850 -1.207906 8 6 0 0.297751 -1.480853 -1.207893 9 1 0 -1.837135 -2.505938 -0.062681 10 1 0 -3.757041 -1.229630 0.884114 11 1 0 -3.757060 1.229591 0.884097 12 1 0 -1.837174 2.505918 -0.062714 13 1 0 1.123831 1.089360 -1.786927 14 1 0 1.123841 -1.089358 -1.786924 15 16 0 1.884812 0.000002 0.487231 16 8 0 1.393726 0.000069 1.804355 17 8 0 3.111255 -0.000021 -0.206121 18 1 0 0.322750 2.560748 -1.143248 19 1 0 0.322785 -2.560750 -1.143222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487654 0.000000 3 C 2.525937 1.472445 0.000000 4 C 2.874244 2.468428 1.346968 0.000000 5 C 2.468429 2.874243 2.437412 1.457421 0.000000 6 C 1.472445 2.525937 2.831480 2.437413 1.346968 7 C 1.346543 2.493826 3.785317 4.219958 3.673091 8 C 2.493826 1.346543 2.437749 3.673091 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962190 3.469939 2.134077 1.089388 2.184236 11 H 3.469940 3.962190 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.158179 2.810500 4.255433 4.943428 4.611092 14 H 2.810501 2.158179 3.455389 4.611092 4.943428 15 S 2.946242 2.946233 4.041469 4.836434 4.836440 16 O 3.351732 3.351753 4.013617 4.559452 4.559439 17 O 3.921685 3.921667 5.169515 6.086176 6.086187 18 H 2.135522 3.489910 4.660134 4.868020 4.029075 19 H 3.489910 2.135522 2.686156 4.029074 4.868020 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961704 0.000000 9 H 3.921743 4.665157 2.630599 0.000000 10 H 3.393747 5.307017 4.569567 2.492272 0.000000 11 H 2.134077 4.569568 5.307017 4.305425 2.459221 12 H 1.090455 2.630600 4.665157 5.011857 4.305425 13 H 3.455390 1.082113 2.761102 4.966539 6.027859 14 H 4.255433 2.761102 1.082114 3.707708 5.565710 15 S 4.041484 2.754129 2.754114 4.520513 5.787920 16 O 4.013588 3.530954 3.530996 4.494926 5.374887 17 O 5.169542 3.333537 3.333500 5.548583 7.062156 18 H 2.686156 1.082121 4.042196 5.612847 5.926370 19 H 4.660135 4.042196 1.082121 2.415746 4.746257 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565711 3.707709 0.000000 14 H 6.027858 4.966540 2.178717 0.000000 15 S 5.787929 4.520535 2.633931 2.633925 0.000000 16 O 5.374868 4.494880 3.762540 3.762575 1.405695 17 O 7.062172 5.548626 2.763251 2.763224 1.408865 18 H 4.746258 2.415747 1.794725 3.792010 3.414077 19 H 5.926369 5.612847 3.792009 1.794725 3.414053 16 17 18 19 16 O 0.000000 17 O 2.644223 0.000000 18 H 4.048757 3.900193 0.000000 19 H 4.048817 3.900136 5.121498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079279 0.6663398 0.6356580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3617911660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648930682854E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666820 0.000040719 -0.000976528 2 6 -0.000666869 -0.000040822 -0.000976570 3 6 -0.000264653 -0.000002456 -0.000130590 4 6 0.000049058 -0.000006074 0.000504125 5 6 0.000049070 0.000006118 0.000504084 6 6 -0.000264598 0.000002434 -0.000130607 7 6 -0.001753427 0.000007785 -0.002898407 8 6 -0.001753567 -0.000007946 -0.002898558 9 1 -0.000015633 0.000000674 -0.000000242 10 1 0.000032247 0.000001510 0.000092531 11 1 0.000032246 -0.000001502 0.000092522 12 1 -0.000015626 -0.000000675 -0.000000247 13 1 -0.000121574 -0.000043009 -0.000163852 14 1 -0.000121582 0.000042997 -0.000163858 15 16 0.003874814 0.000000134 0.005122810 16 8 0.001419158 0.000000011 0.002210402 17 8 0.000604166 0.000000114 0.000612883 18 1 -0.000208196 -0.000018935 -0.000399938 19 1 -0.000208215 0.000018922 -0.000399961 ------------------------------------------------------------------- Cartesian Forces: Max 0.005122810 RMS 0.001153570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003853203 at pt 47 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41938 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711245 0.743930 -0.703930 2 6 0 -0.711234 -0.743941 -0.703921 3 6 0 -1.860309 -1.415789 -0.074008 4 6 0 -2.895858 -0.728778 0.445440 5 6 0 -2.895870 0.728748 0.445431 6 6 0 -1.860331 1.415768 -0.074027 7 6 0 0.288941 1.480672 -1.222664 8 6 0 0.288960 -1.480675 -1.222652 9 1 0 -1.838218 -2.505950 -0.062927 10 1 0 -3.755039 -1.229589 0.890112 11 1 0 -3.755058 1.229551 0.890095 12 1 0 -1.838257 2.505930 -0.062960 13 1 0 1.116717 1.086015 -1.796911 14 1 0 1.116727 -1.086013 -1.796908 15 16 0 1.892000 0.000002 0.496936 16 8 0 1.399579 0.000069 1.812966 17 8 0 3.113654 -0.000020 -0.203555 18 1 0 0.310848 2.560979 -1.166793 19 1 0 0.310881 -2.560982 -1.166769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874449 2.468571 1.346913 0.000000 5 C 2.468572 2.874448 2.437466 1.457525 0.000000 6 C 1.472598 2.526170 2.831557 2.437466 1.346913 7 C 1.346197 2.493661 3.785257 4.219856 3.673003 8 C 2.493662 1.346197 2.437816 3.673002 4.219856 9 H 3.498953 2.187611 1.090441 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470093 3.962376 3.393729 2.184260 1.089374 12 H 2.187612 3.498953 3.921797 3.440978 2.129644 13 H 2.157099 2.807984 4.253246 4.941900 4.610487 14 H 2.807984 2.157099 3.455413 4.610487 4.941900 15 S 2.961822 2.961814 4.050959 4.843280 4.843286 16 O 3.368037 3.368057 4.023953 4.566413 4.566400 17 O 3.928573 3.928556 5.173151 6.088228 6.088239 18 H 2.135553 3.490186 4.660771 4.868754 4.029811 19 H 3.490187 2.135553 2.686943 4.029810 4.868753 6 7 8 9 10 6 C 0.000000 7 C 2.437817 0.000000 8 C 3.785257 2.961347 0.000000 9 H 3.921797 4.665078 2.630786 0.000000 10 H 3.393729 5.306892 4.569544 2.492305 0.000000 11 H 2.134057 4.569545 5.306892 4.305403 2.459140 12 H 1.090442 2.630787 4.665078 5.011881 4.305403 13 H 3.455414 1.082001 2.757327 4.963926 6.026286 14 H 4.253247 2.757328 1.082002 3.708721 5.565500 15 S 4.050973 2.778346 2.778332 4.528551 5.792714 16 O 4.023924 3.555384 3.555426 4.503603 5.379015 17 O 5.173177 3.348138 3.348103 5.551621 7.063064 18 H 2.686943 1.081973 4.042100 5.613447 5.927115 19 H 4.660771 4.042100 1.081973 2.416635 4.747112 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565501 3.708722 0.000000 14 H 6.026286 4.963927 2.172028 0.000000 15 S 5.792722 4.528574 2.653719 2.653714 0.000000 16 O 5.378996 4.503557 3.780279 3.780314 1.405139 17 O 7.063081 5.551664 2.775970 2.775945 1.408234 18 H 4.747113 2.416636 1.794992 3.787749 3.438989 19 H 5.927115 5.613447 3.787748 1.794991 3.438967 16 17 18 19 16 O 0.000000 17 O 2.646585 0.000000 18 H 4.077078 3.916921 0.000000 19 H 4.077140 3.916866 5.121961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954414 0.6633061 0.6344679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0534549124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698208541814E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678111 0.000031724 -0.000983620 2 6 -0.000678154 -0.000031815 -0.000983656 3 6 -0.000267795 -0.000005435 -0.000169661 4 6 0.000073754 -0.000006304 0.000507961 5 6 0.000073764 0.000006341 0.000507931 6 6 -0.000267746 0.000005416 -0.000169673 7 6 -0.001558950 -0.000067276 -0.002601178 8 6 -0.001559072 0.000067137 -0.002601301 9 1 -0.000017556 0.000000279 -0.000007886 10 1 0.000035517 0.000001671 0.000093360 11 1 0.000035517 -0.000001664 0.000093353 12 1 -0.000017550 -0.000000281 -0.000007890 13 1 -0.000115208 -0.000045603 -0.000159991 14 1 -0.000115216 0.000045591 -0.000159996 15 16 0.003344204 0.000000086 0.004560231 16 8 0.001491624 0.000000023 0.002095978 17 8 0.000569093 0.000000119 0.000676221 18 1 -0.000174049 -0.000022288 -0.000345082 19 1 -0.000174067 0.000022278 -0.000345101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560231 RMS 0.001040991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003482290 at pt 47 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66361 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715269 0.744009 -0.709672 2 6 0 -0.715259 -0.744021 -0.709664 3 6 0 -1.861916 -1.415851 -0.075090 4 6 0 -2.895355 -0.728825 0.448426 5 6 0 -2.895367 0.728795 0.448416 6 6 0 -1.861938 1.415830 -0.075109 7 6 0 0.280339 1.480152 -1.237223 8 6 0 0.280357 -1.480157 -1.237212 9 1 0 -1.839545 -2.505988 -0.063721 10 1 0 -3.752670 -1.229545 0.896758 11 1 0 -3.752689 1.229508 0.896741 12 1 0 -1.839583 2.505967 -0.063754 13 1 0 1.109259 1.082387 -1.807493 14 1 0 1.109269 -1.082386 -1.807490 15 16 0 1.898813 0.000002 0.506437 16 8 0 1.406280 0.000069 1.821937 17 8 0 3.116133 -0.000020 -0.200497 18 1 0 0.299851 2.560737 -1.189154 19 1 0 0.299884 -2.560740 -1.189131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472706 0.000000 4 C 2.874579 2.468648 1.346874 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472706 2.526359 2.831681 2.437537 1.346874 7 C 1.345902 2.493287 3.785056 4.219719 3.673013 8 C 2.493288 1.345902 2.438031 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129633 3.441056 10 H 3.962491 3.470186 2.134045 1.089362 2.184279 11 H 3.470186 3.962491 3.393729 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441056 2.129633 13 H 2.156065 2.805328 4.250917 4.940304 4.609901 14 H 2.805328 2.156065 3.455481 4.609900 4.940303 15 S 2.977565 2.977557 4.060283 4.849599 4.849605 16 O 3.385773 3.385794 4.035424 4.574045 4.574031 17 O 3.936049 3.936033 5.176995 6.090177 6.090188 18 H 2.135620 3.490241 4.661290 4.869521 4.030765 19 H 3.490242 2.135620 2.687980 4.030764 4.869520 6 7 8 9 10 6 C 0.000000 7 C 2.438032 0.000000 8 C 3.785056 2.960309 0.000000 9 H 3.921898 4.664797 2.631234 0.000000 10 H 3.393730 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306740 4.305407 2.459053 12 H 1.090426 2.631235 4.664797 5.011955 4.305408 13 H 3.455481 1.081912 2.752986 4.961111 6.024646 14 H 4.250918 2.752986 1.081912 3.709835 5.565345 15 S 4.060297 2.801902 2.801889 4.536561 5.796844 16 O 4.035394 3.580063 3.580106 4.513469 5.383555 17 O 5.177020 3.362653 3.362619 5.554937 7.063721 18 H 2.687981 1.081829 4.041226 5.613850 5.927916 19 H 4.661291 4.041226 1.081829 2.417995 4.748284 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565345 3.709835 0.000000 14 H 6.024646 4.961111 2.164774 0.000000 15 S 5.796852 4.536583 2.673803 2.673799 0.000000 16 O 5.383537 4.513422 3.798999 3.799035 1.404682 17 O 7.063737 5.554979 2.789549 2.789524 1.407701 18 H 4.748285 2.417996 1.795272 3.782836 3.462524 19 H 5.927916 5.613851 3.782835 1.795272 3.462503 16 17 18 19 16 O 0.000000 17 O 2.648365 0.000000 18 H 4.104617 3.932730 0.000000 19 H 4.104679 3.932677 5.121477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830844 0.6602468 0.6332856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7449577002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742981902107E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675477 0.000024885 -0.000976673 2 6 -0.000675515 -0.000024964 -0.000976703 3 6 -0.000269787 -0.000006255 -0.000204598 4 6 0.000096335 -0.000006864 0.000505957 5 6 0.000096347 0.000006897 0.000505934 6 6 -0.000269742 0.000006237 -0.000204605 7 6 -0.001388835 -0.000107072 -0.002328131 8 6 -0.001388941 0.000106951 -0.002328232 9 1 -0.000019582 0.000000039 -0.000015058 10 1 0.000038406 0.000001833 0.000092984 11 1 0.000038406 -0.000001826 0.000092978 12 1 -0.000019576 -0.000000040 -0.000015061 13 1 -0.000107895 -0.000044583 -0.000153116 14 1 -0.000107901 0.000044573 -0.000153121 15 16 0.002874508 0.000000044 0.004053775 16 8 0.001537013 0.000000034 0.001980845 17 8 0.000535503 0.000000123 0.000717167 18 1 -0.000146626 -0.000022701 -0.000297164 19 1 -0.000146641 0.000022691 -0.000297179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053775 RMS 0.000940351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003156147 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.90784 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719622 0.744067 -0.715901 2 6 0 -0.719613 -0.744080 -0.715894 3 6 0 -1.863672 -1.415928 -0.076494 4 6 0 -2.894681 -0.728867 0.451680 5 6 0 -2.894692 0.728838 0.451670 6 6 0 -1.863693 1.415907 -0.076513 7 6 0 0.271909 1.479419 -1.251531 8 6 0 0.271926 -1.479424 -1.251520 9 1 0 -1.841145 -2.506045 -0.065114 10 1 0 -3.749928 -1.229500 0.904017 11 1 0 -3.749947 1.229463 0.904000 12 1 0 -1.841183 2.506024 -0.065147 13 1 0 1.101558 1.078669 -1.818507 14 1 0 1.101567 -1.078669 -1.818505 15 16 0 1.905241 0.000002 0.515715 16 8 0 1.413798 0.000069 1.831238 17 8 0 3.118686 -0.000019 -0.196986 18 1 0 0.289607 2.560181 -1.210325 19 1 0 0.289638 -2.560185 -1.210303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526514 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 C 1.345651 2.492783 3.784766 4.219567 3.673095 8 C 2.492783 1.345651 2.438339 3.673095 4.219567 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962557 3.470238 2.134038 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.155086 2.802647 4.248554 4.938711 4.609349 14 H 2.802648 2.155086 3.455573 4.609349 4.938710 15 S 2.993396 2.993389 4.069432 4.855369 4.855375 16 O 3.404840 3.404861 4.047999 4.582305 4.582292 17 O 3.944052 3.944037 5.181042 6.092008 6.092019 18 H 2.135712 3.490147 4.661719 4.870296 4.031849 19 H 3.490147 2.135712 2.689162 4.031849 4.870296 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958842 0.000000 9 H 3.922033 4.664387 2.631840 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306581 4.305430 2.458963 12 H 1.090409 2.631841 4.664387 5.012069 4.305430 13 H 3.455573 1.081840 2.748382 4.958232 6.023014 14 H 4.248554 2.748382 1.081841 3.710975 5.565238 15 S 4.069445 2.824819 2.824808 4.544562 5.800293 16 O 4.047969 3.604975 3.605019 4.524534 5.388474 17 O 5.181067 3.377120 3.377087 5.558550 7.064112 18 H 2.689162 1.081692 4.039853 5.614112 5.928741 19 H 4.661719 4.039853 1.081692 2.419634 4.749649 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565239 3.710975 0.000000 14 H 6.023014 4.958232 2.157339 0.000000 15 S 5.800301 4.544584 2.694072 2.694069 0.000000 16 O 5.388455 4.524488 3.818574 3.818610 1.404321 17 O 7.064128 5.558591 2.803873 2.803851 1.407263 18 H 4.749650 2.419635 1.795557 3.777617 3.484825 19 H 5.928740 5.614112 3.777616 1.795557 3.484806 16 17 18 19 16 O 0.000000 17 O 2.649591 0.000000 18 H 4.131475 3.947805 0.000000 19 H 4.131538 3.947755 5.120366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708408 0.6571749 0.6321066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4361757618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783736922796E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661711 0.000019658 -0.000957310 2 6 -0.000661744 -0.000019728 -0.000957335 3 6 -0.000270030 -0.000005280 -0.000233238 4 6 0.000115658 -0.000007644 0.000497568 5 6 0.000115670 0.000007674 0.000497552 6 6 -0.000269990 0.000005264 -0.000233241 7 6 -0.001241498 -0.000121454 -0.002081406 8 6 -0.001241591 0.000121347 -0.002081488 9 1 -0.000021464 -0.000000034 -0.000021287 10 1 0.000040754 0.000001982 0.000091345 11 1 0.000040755 -0.000001976 0.000091342 12 1 -0.000021458 0.000000033 -0.000021288 13 1 -0.000100200 -0.000041099 -0.000144500 14 1 -0.000100207 0.000041090 -0.000144505 15 16 0.002467152 0.000000011 0.003606119 16 8 0.001557452 0.000000042 0.001866270 17 8 0.000502373 0.000000125 0.000737281 18 1 -0.000124955 -0.000021241 -0.000255933 19 1 -0.000124968 0.000021232 -0.000255945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606119 RMS 0.000851305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002900831 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.15209 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724250 0.744110 -0.722563 2 6 0 -0.724240 -0.744123 -0.722555 3 6 0 -1.865569 -1.416012 -0.078220 4 6 0 -2.893835 -0.728905 0.455172 5 6 0 -2.893846 0.728876 0.455162 6 6 0 -1.865591 1.415991 -0.078238 7 6 0 0.263632 1.478579 -1.265553 8 6 0 0.263649 -1.478585 -1.265542 9 1 0 -1.843032 -2.506116 -0.067118 10 1 0 -3.746825 -1.229456 0.911823 11 1 0 -3.746844 1.229420 0.911805 12 1 0 -1.843069 2.506095 -0.067152 13 1 0 1.093693 1.075026 -1.829819 14 1 0 1.093702 -1.075027 -1.829817 15 16 0 1.911294 0.000002 0.524768 16 8 0 1.422084 0.000069 1.840833 17 8 0 3.121297 -0.000018 -0.193076 18 1 0 0.279963 2.559445 -1.230340 19 1 0 0.279993 -2.559450 -1.230319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472833 2.526641 2.832003 2.437702 1.346830 7 C 1.345434 2.492216 3.784431 4.219417 3.673225 8 C 2.492217 1.345434 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441244 10 H 3.962593 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441244 2.129660 13 H 2.154168 2.800039 4.246246 4.937179 4.608842 14 H 2.800039 2.154168 3.455669 4.608842 4.937178 15 S 3.009256 3.009249 4.078405 4.860598 4.860604 16 O 3.425105 3.425126 4.061615 4.591146 4.591132 17 O 3.952507 3.952492 5.185274 6.093711 6.093721 18 H 2.135819 3.489962 4.662076 4.871057 4.032984 19 H 3.489962 2.135819 2.690395 4.032984 4.871056 6 7 8 9 10 6 C 0.000000 7 C 2.438693 0.000000 8 C 3.784431 2.957164 0.000000 9 H 3.922187 4.663911 2.632516 0.000000 10 H 3.393767 5.306429 4.570217 2.492511 0.000000 11 H 2.134036 4.570217 5.306428 4.305464 2.458877 12 H 1.090393 2.632517 4.663912 5.012210 4.305464 13 H 3.455669 1.081782 2.743777 4.955406 6.021449 14 H 4.246246 2.743777 1.081782 3.712078 5.565171 15 S 4.078418 2.847144 2.847133 4.552572 5.803075 16 O 4.061585 3.630102 3.630146 4.536763 5.393738 17 O 5.185298 3.391564 3.391533 5.562459 7.064235 18 H 2.690395 1.081563 4.038216 5.614276 5.929558 19 H 4.662076 4.038216 1.081563 2.421387 4.751097 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565172 3.712078 0.000000 14 H 6.021449 4.955406 2.150054 0.000000 15 S 5.803084 4.552593 2.714448 2.714445 0.000000 16 O 5.393719 4.536716 3.838888 3.838924 1.404049 17 O 7.064250 5.562498 2.818834 2.818813 1.406914 18 H 4.751097 2.421388 1.795837 3.772391 3.506051 19 H 5.929558 5.614277 3.772390 1.795837 3.506033 16 17 18 19 16 O 0.000000 17 O 2.650304 0.000000 18 H 4.157758 3.962316 0.000000 19 H 4.157823 3.962269 5.118896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587016 0.6541018 0.6309265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1271258203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820921389004E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 -0.000639745 0.000015648 -0.000927625 2 6 -0.000639774 -0.000015710 -0.000927649 3 6 -0.000268094 -0.000003099 -0.000254125 4 6 0.000130890 -0.000008555 0.000482735 5 6 0.000130903 0.000008582 0.000482726 6 6 -0.000268057 0.000003083 -0.000254124 7 6 -0.001114603 -0.000119532 -0.001861571 8 6 -0.001114683 0.000119436 -0.001861638 9 1 -0.000022994 0.000000048 -0.000026223 10 1 0.000042438 0.000002113 0.000088490 11 1 0.000042439 -0.000002108 0.000088487 12 1 -0.000022990 -0.000000049 -0.000026224 13 1 -0.000092577 -0.000036259 -0.000135158 14 1 -0.000092583 0.000036250 -0.000135163 15 16 0.002120557 -0.000000018 0.003216641 16 8 0.001555791 0.000000051 0.001753413 17 8 0.000468939 0.000000127 0.000738776 18 1 -0.000107924 -0.000018782 -0.000220879 19 1 -0.000107935 0.000018774 -0.000220888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216641 RMS 0.000773030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745705 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.39634 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729100 0.744142 -0.729592 2 6 0 -0.729091 -0.744155 -0.729584 3 6 0 -1.867598 -1.416097 -0.080248 4 6 0 -2.892827 -0.728939 0.458860 5 6 0 -2.892838 0.728910 0.458849 6 6 0 -1.867619 1.416075 -0.080266 7 6 0 0.255486 1.477716 -1.279274 8 6 0 0.255502 -1.477723 -1.279264 9 1 0 -1.845197 -2.506194 -0.069704 10 1 0 -3.743388 -1.229415 0.920087 11 1 0 -3.743407 1.229380 0.920068 12 1 0 -1.845234 2.506173 -0.069738 13 1 0 1.085723 1.071579 -1.841329 14 1 0 1.085731 -1.071581 -1.841327 15 16 0 1.916995 0.000002 0.533608 16 8 0 1.431071 0.000070 1.850687 17 8 0 3.123946 -0.000018 -0.188835 18 1 0 0.270781 2.558634 -1.249265 19 1 0 0.270811 -2.558640 -1.249245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832172 2.437785 1.346818 7 C 1.345248 2.491638 3.784085 4.219279 3.673381 8 C 2.491638 1.345248 2.439055 3.673381 4.219278 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.153313 2.797573 4.244059 4.935746 4.608383 14 H 2.797573 2.153313 3.455755 4.608382 4.935746 15 S 3.025101 3.025094 4.087212 4.865320 4.865326 16 O 3.446421 3.446443 4.076181 4.600515 4.600501 17 O 3.961332 3.961318 5.189661 6.095276 6.095287 18 H 2.135932 3.489732 4.662376 4.871781 4.034109 19 H 3.489732 2.135933 2.691608 4.034109 4.871781 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784085 2.955439 0.000000 9 H 3.922347 4.663418 2.633197 0.000000 10 H 3.393794 5.306292 4.570549 2.492584 0.000000 11 H 2.134035 4.570549 5.306292 4.305503 2.458795 12 H 1.090378 2.633197 4.663418 5.012367 4.305503 13 H 3.455755 1.081733 2.739366 4.952717 6.019992 14 H 4.244059 2.739366 1.081733 3.713099 5.565133 15 S 4.087225 2.868936 2.868926 4.560603 5.805236 16 O 4.076151 3.655420 3.655465 4.550076 5.399322 17 O 5.189684 3.405997 3.405968 5.566641 7.064092 18 H 2.691608 1.081443 4.036497 5.614376 5.930343 19 H 4.662377 4.036497 1.081443 2.423130 4.752539 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565133 3.713099 0.000000 14 H 6.019991 4.952717 2.143160 0.000000 15 S 5.805245 4.560624 2.734889 2.734887 0.000000 16 O 5.399303 4.550029 3.859842 3.859878 1.403858 17 O 7.064108 5.566680 2.834327 2.834307 1.406646 18 H 4.752540 2.423130 1.796108 3.767379 3.526366 19 H 5.930342 5.614376 3.767378 1.796107 3.526349 16 17 18 19 16 O 0.000000 17 O 2.650561 0.000000 18 H 4.183567 3.976400 0.000000 19 H 4.183632 3.976355 5.117275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466651 0.6510357 0.6297419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8179508542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854936064434E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612233 0.000012575 -0.000889878 2 6 -0.000612260 -0.000012632 -0.000889897 3 6 -0.000263744 -0.000000319 -0.000266729 4 6 0.000141556 -0.000009494 0.000461929 5 6 0.000141568 0.000009519 0.000461923 6 6 -0.000263709 0.000000305 -0.000266724 7 6 -0.001005564 -0.000108670 -0.001667927 8 6 -0.001005636 0.000108584 -0.001667984 9 1 -0.000024034 0.000000249 -0.000029688 10 1 0.000043383 0.000002222 0.000084557 11 1 0.000043384 -0.000002217 0.000084555 12 1 -0.000024029 -0.000000250 -0.000029688 13 1 -0.000085354 -0.000030974 -0.000125813 14 1 -0.000085359 0.000030966 -0.000125817 15 16 0.001830877 -0.000000044 0.002882218 16 8 0.001535327 0.000000059 0.001643400 17 8 0.000434806 0.000000129 0.000724287 18 1 -0.000094485 -0.000015967 -0.000191359 19 1 -0.000094495 0.000015960 -0.000191367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882218 RMS 0.000704423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712781 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.64060 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734126 0.744165 -0.736919 2 6 0 -0.734117 -0.744179 -0.736912 3 6 0 -1.869740 -1.416177 -0.082544 4 6 0 -2.891676 -0.728969 0.462692 5 6 0 -2.891687 0.728940 0.462682 6 6 0 -1.869760 1.416155 -0.082562 7 6 0 0.247448 1.476885 -1.292697 8 6 0 0.247463 -1.476892 -1.292688 9 1 0 -1.847618 -2.506274 -0.072806 10 1 0 -3.739660 -1.229378 0.928700 11 1 0 -3.739679 1.229343 0.928682 12 1 0 -1.847654 2.506253 -0.072839 13 1 0 1.077680 1.068401 -1.852974 14 1 0 1.077687 -1.068403 -1.852973 15 16 0 1.922386 0.000002 0.542261 16 8 0 1.440685 0.000070 1.860761 17 8 0 3.126608 -0.000017 -0.184342 18 1 0 0.261948 2.557820 -1.267194 19 1 0 0.261977 -2.557826 -1.267174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832332 2.437862 1.346808 7 C 1.345085 2.491082 3.783750 4.219157 3.673547 8 C 2.491083 1.345085 2.439403 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.152521 2.795290 4.242031 4.934434 4.607968 14 H 2.795290 2.152521 3.455820 4.607968 4.934433 15 S 3.040911 3.040904 4.095872 4.869592 4.869598 16 O 3.468634 3.468655 4.091588 4.610362 4.610349 17 O 3.970442 3.970428 5.194166 6.096701 6.096711 18 H 2.136047 3.489490 4.662632 4.872456 4.035181 19 H 3.489490 2.136047 2.692755 4.035181 4.872456 6 7 8 9 10 6 C 0.000000 7 C 2.439403 0.000000 8 C 3.783750 2.953777 0.000000 9 H 3.922504 4.662938 2.633839 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306175 4.305544 2.458721 12 H 1.090366 2.633839 4.662939 5.012527 4.305544 13 H 3.455820 1.081690 2.735269 4.950219 6.018659 14 H 4.242031 2.735269 1.081690 3.714011 5.565110 15 S 4.095885 2.890272 2.890263 4.568661 5.806848 16 O 4.091558 3.680909 3.680955 4.564359 5.405206 17 O 5.194188 3.420416 3.420389 5.571058 7.063698 18 H 2.692755 1.081333 4.034818 5.614435 5.931078 19 H 4.662632 4.034818 1.081333 2.424781 4.753918 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565111 3.714011 0.000000 14 H 6.018659 4.950219 2.136804 0.000000 15 S 5.806857 4.568681 2.755387 2.755386 0.000000 16 O 5.405187 4.564311 3.881357 3.881394 1.403737 17 O 7.063713 5.571095 2.850255 2.850237 1.406450 18 H 4.753918 2.424781 1.796365 3.762720 3.545929 19 H 5.931078 5.614435 3.762719 1.796365 3.545914 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 4.208991 3.990159 0.000000 19 H 4.209057 3.990116 5.115646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347346 0.6479820 0.6285496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5088688219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886132237963E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 -0.000581332 0.000010248 -0.000846290 2 6 -0.000581358 -0.000010300 -0.000846308 3 6 -0.000256983 0.000002554 -0.000271390 4 6 0.000147576 -0.000010372 0.000436068 5 6 0.000147587 0.000010395 0.000436065 6 6 -0.000256950 -0.000002567 -0.000271382 7 6 -0.000911893 -0.000094130 -0.001498826 8 6 -0.000911956 0.000094052 -0.001498875 9 1 -0.000024521 0.000000520 -0.000031684 10 1 0.000043568 0.000002305 0.000079751 11 1 0.000043568 -0.000002300 0.000079750 12 1 -0.000024516 -0.000000521 -0.000031684 13 1 -0.000078739 -0.000025867 -0.000116917 14 1 -0.000078744 0.000025860 -0.000116921 15 16 0.001592719 -0.000000063 0.002597998 16 8 0.001499602 0.000000064 0.001537290 17 8 0.000399911 0.000000129 0.000696721 18 1 -0.000083765 -0.000013217 -0.000166679 19 1 -0.000083773 0.000013211 -0.000166686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597998 RMS 0.000644281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804626 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.88487 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739287 0.744183 -0.744478 2 6 0 -0.739278 -0.744197 -0.744471 3 6 0 -1.871976 -1.416249 -0.085063 4 6 0 -2.890407 -0.728995 0.466615 5 6 0 -2.890418 0.728966 0.466604 6 6 0 -1.871996 1.416228 -0.085082 7 6 0 0.239495 1.476117 -1.305843 8 6 0 0.239510 -1.476125 -1.305833 9 1 0 -1.850256 -2.506353 -0.076332 10 1 0 -3.735694 -1.229345 0.937550 11 1 0 -3.735712 1.229311 0.937531 12 1 0 -1.850292 2.506331 -0.076365 13 1 0 1.069576 1.065521 -1.864723 14 1 0 1.069584 -1.065524 -1.864721 15 16 0 1.927518 0.000002 0.550763 16 8 0 1.450845 0.000071 1.871022 17 8 0 3.129254 -0.000016 -0.179679 18 1 0 0.253370 2.557044 -1.284236 19 1 0 0.253398 -2.557052 -1.284217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490569 3.783437 4.219053 3.673712 8 C 2.490569 1.344943 2.439721 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.151788 2.793206 4.240178 4.933243 4.607593 14 H 2.793206 2.151788 3.455860 4.607592 4.933243 15 S 3.056682 3.056675 4.104412 4.873491 4.873497 16 O 3.491593 3.491615 4.107721 4.620645 4.620632 17 O 3.979754 3.979741 5.198747 6.097985 6.097995 18 H 2.136158 3.489254 4.662851 4.873075 4.036176 19 H 3.489254 2.136158 2.693811 4.036176 4.873075 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783437 2.952243 0.000000 9 H 3.922650 4.662491 2.634419 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571205 5.306078 4.305583 2.458656 12 H 1.090355 2.634419 4.662491 5.012684 4.305583 13 H 3.455860 1.081652 2.731544 4.947934 6.017455 14 H 4.240177 2.731545 1.081652 3.714807 5.565092 15 S 4.104425 2.911241 2.911232 4.576749 5.808000 16 O 4.107690 3.706555 3.706601 4.579477 5.411378 17 O 5.198769 3.434810 3.434784 5.575655 7.063070 18 H 2.693811 1.081232 4.033251 5.614469 5.931754 19 H 4.662851 4.033251 1.081232 2.426297 4.755198 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565093 3.714807 0.000000 14 H 6.017455 4.947934 2.131046 0.000000 15 S 5.808009 4.576770 2.775963 2.775962 0.000000 16 O 5.411360 4.579428 3.903375 3.903412 1.403673 17 O 7.063085 5.575691 2.866533 2.866517 1.406313 18 H 4.755198 2.426298 1.796607 3.758480 3.564892 19 H 5.931754 5.614469 3.758479 1.796607 3.564878 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 4.234113 4.003662 0.000000 19 H 4.234180 4.003621 5.114096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229154 0.6449430 0.6273470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2001094182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914814302382E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548721 0.000008513 -0.000798931 2 6 -0.000548743 -0.000008561 -0.000798946 3 6 -0.000248005 0.000005179 -0.000269135 4 6 0.000149198 -0.000011093 0.000406374 5 6 0.000149210 0.000011113 0.000406375 6 6 -0.000247973 -0.000005192 -0.000269126 7 6 -0.000831329 -0.000079170 -0.001352000 8 6 -0.000831387 0.000079099 -0.001352044 9 1 -0.000024465 0.000000809 -0.000032358 10 1 0.000043029 0.000002359 0.000074316 11 1 0.000043030 -0.000002355 0.000074316 12 1 -0.000024461 -0.000000810 -0.000032357 13 1 -0.000072830 -0.000021289 -0.000108717 14 1 -0.000072833 0.000021282 -0.000108720 15 16 0.001399754 -0.000000078 0.002358117 16 8 0.001452206 0.000000070 0.001436050 17 8 0.000364513 0.000000129 0.000659077 18 1 -0.000075093 -0.000010764 -0.000146142 19 1 -0.000075101 0.000010758 -0.000146149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358117 RMS 0.000591438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996805 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.12915 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744550 0.744197 -0.752204 2 6 0 -0.744541 -0.744211 -0.752197 3 6 0 -1.874286 -1.416314 -0.087757 4 6 0 -2.889048 -0.729017 0.470570 5 6 0 -2.889059 0.728988 0.470560 6 6 0 -1.874306 1.416292 -0.087775 7 6 0 0.231603 1.475427 -1.318739 8 6 0 0.231617 -1.475436 -1.318730 9 1 0 -1.853067 -2.506426 -0.080179 10 1 0 -3.731548 -1.229316 0.946520 11 1 0 -3.731566 1.229282 0.946501 12 1 0 -1.853102 2.506405 -0.080212 13 1 0 1.061410 1.062941 -1.876567 14 1 0 1.061417 -1.062945 -1.876565 15 16 0 1.932446 0.000002 0.559157 16 8 0 1.461476 0.000071 1.881440 17 8 0 3.131857 -0.000015 -0.174926 18 1 0 0.244975 2.556330 -1.300513 19 1 0 0.245002 -2.556338 -1.300495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344817 2.490105 3.783153 4.218965 3.673866 8 C 2.490105 1.344817 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393871 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.151111 2.791320 4.238497 4.932169 4.607248 14 H 2.791320 2.151111 3.455873 4.607248 4.932168 15 S 3.072426 3.072420 4.112864 4.877102 4.877108 16 O 3.515161 3.515183 4.124462 4.631326 4.631313 17 O 3.989189 3.989177 5.203361 6.099131 6.099141 18 H 2.136265 3.489035 4.663040 4.873638 4.037084 19 H 3.489035 2.136265 2.694767 4.037084 4.873637 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783153 2.950863 0.000000 9 H 3.922783 4.662085 2.634930 0.000000 10 H 3.393871 5.305996 4.571500 2.492751 0.000000 11 H 2.134038 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634931 4.662085 5.012831 4.305618 13 H 3.455873 1.081617 2.728203 4.945863 6.016370 14 H 4.238497 2.728204 1.081617 3.715489 5.565070 15 S 4.112877 2.931934 2.931926 4.584870 5.808795 16 O 4.124431 3.732346 3.732394 4.595288 5.417838 17 O 5.203382 3.449160 3.449136 5.580370 7.062233 18 H 2.694767 1.081139 4.031829 5.614489 5.932369 19 H 4.663040 4.031829 1.081139 2.427664 4.756365 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565070 3.715489 0.000000 14 H 6.016369 4.945863 2.125886 0.000000 15 S 5.808803 4.584891 2.796657 2.796657 0.000000 16 O 5.417818 4.595238 3.925858 3.925895 1.403654 17 O 7.062248 5.580405 2.883089 2.883074 1.406223 18 H 4.756365 2.427664 1.796834 3.754672 3.583398 19 H 5.932369 5.614490 3.754672 1.796834 3.583384 16 17 18 19 16 O 0.000000 17 O 2.649304 0.000000 18 H 4.259009 4.016955 0.000000 19 H 4.259078 4.016917 5.112668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112129 0.6419185 0.6261314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8918650194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941245876362E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-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 -0.000515638 0.000007255 -0.000749658 2 6 -0.000515659 -0.000007299 -0.000749673 3 6 -0.000237183 0.000007364 -0.000261391 4 6 0.000146938 -0.000011586 0.000374208 5 6 0.000146949 0.000011604 0.000374209 6 6 -0.000237150 -0.000007376 -0.000261378 7 6 -0.000761900 -0.000065502 -0.001224875 8 6 -0.000761953 0.000065437 -0.001224914 9 1 -0.000023928 0.000001074 -0.000031943 10 1 0.000041851 0.000002383 0.000068506 11 1 0.000041852 -0.000002379 0.000068506 12 1 -0.000023924 -0.000001075 -0.000031942 13 1 -0.000067640 -0.000017376 -0.000101304 14 1 -0.000067644 0.000017370 -0.000101307 15 16 0.001245243 -0.000000093 0.002156286 16 8 0.001396651 0.000000075 0.001340495 17 8 0.000329094 0.000000129 0.000614351 18 1 -0.000067977 -0.000008695 -0.000129085 19 1 -0.000067984 0.000008690 -0.000129090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156286 RMS 0.000544858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003248051 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.37343 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749886 0.744207 -0.760040 2 6 0 -0.749878 -0.744222 -0.760033 3 6 0 -1.876649 -1.416369 -0.090576 4 6 0 -2.887631 -0.729037 0.474506 5 6 0 -2.887641 0.729008 0.474496 6 6 0 -1.876668 1.416347 -0.090594 7 6 0 0.223750 1.474816 -1.331421 8 6 0 0.223763 -1.474826 -1.331413 9 1 0 -1.856003 -2.506492 -0.084243 10 1 0 -3.727281 -1.229291 0.955503 11 1 0 -3.727300 1.229257 0.955484 12 1 0 -1.856037 2.506471 -0.084276 13 1 0 1.053168 1.060642 -1.888513 14 1 0 1.053174 -1.060646 -1.888512 15 16 0 1.937229 0.000001 0.567486 16 8 0 1.472508 0.000072 1.891993 17 8 0 3.134388 -0.000014 -0.170161 18 1 0 0.236704 2.555685 -1.316142 19 1 0 0.236730 -2.555694 -1.316124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346784 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489692 3.782899 4.218890 3.674006 8 C 2.489692 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150485 2.789619 4.236978 4.931197 4.606926 14 H 2.789619 2.150485 3.455861 4.606926 4.931197 15 S 3.088164 3.088158 4.121264 4.880514 4.880520 16 O 3.539216 3.539239 4.141706 4.642378 4.642364 17 O 3.998676 3.998664 5.207963 6.100146 6.100155 18 H 2.136366 3.488837 4.663205 4.874144 4.037903 19 H 3.488837 2.136366 2.695625 4.037903 4.874144 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782899 2.949642 0.000000 9 H 3.922899 4.661721 2.635374 0.000000 10 H 3.393890 5.305927 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635374 4.661721 5.012963 4.305648 13 H 3.455861 1.081585 2.725228 4.943997 6.015389 14 H 4.236978 2.725228 1.081585 3.716069 5.565035 15 S 4.121276 2.952447 2.952439 4.593024 5.809337 16 O 4.141674 3.758280 3.758328 4.611654 5.424588 17 O 5.207984 3.463447 3.463425 5.585142 7.061214 18 H 2.695625 1.081054 4.030560 5.614502 5.932924 19 H 4.663205 4.030560 1.081054 2.428884 4.757417 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716069 0.000000 14 H 6.015389 4.943997 2.121288 0.000000 15 S 5.809346 4.593044 2.817526 2.817526 0.000000 16 O 5.424568 4.611604 3.948782 3.948820 1.403668 17 O 7.061228 5.585176 2.899862 2.899849 1.406169 18 H 4.757417 2.428884 1.797046 3.751278 3.601577 19 H 5.932924 5.614502 3.751277 1.797046 3.601563 16 17 18 19 16 O 0.000000 17 O 2.648457 0.000000 18 H 4.283748 4.030067 0.000000 19 H 4.283818 4.030031 5.111378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996319 0.6389065 0.6249000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5842689013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965657546391E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-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 -0.000483005 0.000006374 -0.000700089 2 6 -0.000483027 -0.000006414 -0.000700105 3 6 -0.000225016 0.000009042 -0.000249732 4 6 0.000141493 -0.000011822 0.000340916 5 6 0.000141509 0.000011837 0.000340926 6 6 -0.000224991 -0.000009053 -0.000249725 7 6 -0.000701909 -0.000053802 -0.001114833 8 6 -0.000701952 0.000053745 -0.001114860 9 1 -0.000023003 0.000001284 -0.000030712 10 1 0.000040148 0.000002374 0.000062558 11 1 0.000040148 -0.000002372 0.000062558 12 1 -0.000023001 -0.000001285 -0.000030711 13 1 -0.000063127 -0.000014129 -0.000094672 14 1 -0.000063132 0.000014123 -0.000094676 15 16 0.001122515 -0.000000096 0.001986312 16 8 0.001336232 0.000000082 0.001251238 17 8 0.000294250 0.000000118 0.000565401 18 1 -0.000062063 -0.000007013 -0.000114897 19 1 -0.000062067 0.000007008 -0.000114899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986312 RMS 0.000503674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516836 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.61772 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755274 0.744215 -0.767936 2 6 0 -0.755266 -0.744231 -0.767930 3 6 0 -1.879046 -1.416417 -0.093476 4 6 0 -2.886185 -0.729054 0.478375 5 6 0 -2.886196 0.729026 0.478365 6 6 0 -1.879066 1.416395 -0.093494 7 6 0 0.215913 1.474281 -1.343924 8 6 0 0.215927 -1.474291 -1.343916 9 1 0 -1.859017 -2.506551 -0.088428 10 1 0 -3.722953 -1.229268 0.964402 11 1 0 -3.722971 1.229235 0.964384 12 1 0 -1.859052 2.506529 -0.088461 13 1 0 1.044831 1.058597 -1.900577 14 1 0 1.044837 -1.058602 -1.900577 15 16 0 1.941922 0.000001 0.575793 16 8 0 1.483879 0.000072 1.902662 17 8 0 3.136823 -0.000013 -0.165451 18 1 0 0.228509 2.555109 -1.331230 19 1 0 0.228535 -2.555118 -1.331212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344605 2.489328 3.782673 4.218824 3.674129 8 C 2.489328 1.344605 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470361 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.923000 3.441701 2.129749 13 H 2.149904 2.788086 4.235607 4.930314 4.606620 14 H 2.788086 2.149904 3.455827 4.606620 4.930314 15 S 3.103922 3.103916 4.129644 4.883814 4.883820 16 O 3.563657 3.563680 4.159360 4.653782 4.653767 17 O 4.008152 4.008141 5.212517 6.101037 6.101045 18 H 2.136461 3.488662 4.663351 4.874600 4.038638 19 H 3.488662 2.136461 2.696393 4.038638 4.874599 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948573 0.000000 9 H 3.923000 4.661398 2.635755 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134038 4.571996 5.305866 4.305674 2.458503 12 H 1.090330 2.635755 4.661398 5.013079 4.305674 13 H 3.455827 1.081555 2.722586 4.942317 6.014499 14 H 4.235607 2.722586 1.081555 3.716559 5.564984 15 S 4.129657 2.972865 2.972857 4.601210 5.809727 16 O 4.159328 3.784356 3.784405 4.628451 5.431640 17 O 5.212536 3.477651 3.477631 5.589910 7.060040 18 H 2.696393 1.080975 4.029440 5.614510 5.933421 19 H 4.663351 4.029440 1.080975 2.429969 4.758359 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564985 3.716559 0.000000 14 H 6.014498 4.942317 2.117199 0.000000 15 S 5.809736 4.601230 2.838628 2.838628 0.000000 16 O 5.431620 4.628400 3.972136 3.972175 1.403704 17 O 7.060053 5.589942 2.916805 2.916793 1.406140 18 H 4.758359 2.429969 1.797244 3.748260 3.619543 19 H 5.933421 5.614510 3.748260 1.797244 3.619530 16 17 18 19 16 O 0.000000 17 O 2.647511 0.000000 18 H 4.308389 4.043016 0.000000 19 H 4.308460 4.042982 5.110227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881761 0.6359042 0.6236500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2774003304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988254356326E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 -0.000451532 0.000005768 -0.000651591 2 6 -0.000451548 -0.000005804 -0.000651605 3 6 -0.000212018 0.000010218 -0.000235621 4 6 0.000133612 -0.000011779 0.000307702 5 6 0.000133621 0.000011792 0.000307703 6 6 -0.000211993 -0.000010231 -0.000235611 7 6 -0.000649882 -0.000044154 -0.001019384 8 6 -0.000649922 0.000044101 -0.001019409 9 1 -0.000021812 0.000001426 -0.000028943 10 1 0.000038056 0.000002337 0.000056688 11 1 0.000038057 -0.000002334 0.000056688 12 1 -0.000021808 -0.000001427 -0.000028942 13 1 -0.000059229 -0.000011475 -0.000088769 14 1 -0.000059231 0.000011470 -0.000088771 15 16 0.001025294 -0.000000104 0.001842444 16 8 0.001273884 0.000000085 0.001168710 17 8 0.000260643 0.000000116 0.000514815 18 1 -0.000057093 -0.000005670 -0.000103049 19 1 -0.000057099 0.000005666 -0.000103054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842444 RMS 0.000467182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770668 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.86201 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760694 0.744221 -0.775851 2 6 0 -0.760686 -0.744237 -0.775844 3 6 0 -1.881464 -1.416456 -0.096418 4 6 0 -2.884740 -0.729070 0.482136 5 6 0 -2.884750 0.729042 0.482125 6 6 0 -1.881483 1.416434 -0.096436 7 6 0 0.208077 1.473815 -1.356278 8 6 0 0.208089 -1.473826 -1.356271 9 1 0 -1.862071 -2.506600 -0.092650 10 1 0 -3.718615 -1.229248 0.973137 11 1 0 -3.718633 1.229215 0.973119 12 1 0 -1.862105 2.506578 -0.092682 13 1 0 1.036382 1.056778 -1.912776 14 1 0 1.036387 -1.056784 -1.912776 15 16 0 1.946574 0.000000 0.584112 16 8 0 1.495542 0.000073 1.913432 17 8 0 3.139142 -0.000012 -0.160854 18 1 0 0.220356 2.554598 -1.345869 19 1 0 0.220381 -2.554608 -1.345852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782472 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149365 2.786704 4.234367 4.929508 4.606326 14 H 2.786704 2.149365 3.455774 4.606326 4.929508 15 S 3.119722 3.119715 4.138036 4.887079 4.887085 16 O 3.588398 3.588421 4.177346 4.665526 4.665511 17 O 4.017565 4.017554 5.216987 6.101813 6.101821 18 H 2.136550 3.488507 4.663480 4.875008 4.039295 19 H 3.488508 2.136550 2.697078 4.039295 4.875008 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947641 0.000000 9 H 3.923084 4.661113 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661113 5.013179 4.305694 13 H 3.455774 1.081526 2.720243 4.940805 6.013685 14 H 4.234367 2.720243 1.081526 3.716972 5.564915 15 S 4.138049 2.993263 2.993255 4.609428 5.810056 16 O 4.177313 3.810576 3.810626 4.645572 5.439009 17 O 5.217005 3.491755 3.491736 5.594620 7.058739 18 H 2.697078 1.080903 4.028456 5.614516 5.933867 19 H 4.663480 4.028456 1.080903 2.430931 4.759199 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716972 0.000000 14 H 6.013684 4.940805 2.113563 0.000000 15 S 5.810066 4.609449 2.860014 2.860015 0.000000 16 O 5.438988 4.645520 3.995913 3.995953 1.403753 17 O 7.058751 5.594651 2.933878 2.933868 1.406127 18 H 4.759200 2.430931 1.797427 3.745581 3.637393 19 H 5.933867 5.614516 3.745581 1.797427 3.637380 16 17 18 19 16 O 0.000000 17 O 2.646523 0.000000 18 H 4.332983 4.055811 0.000000 19 H 4.333055 4.055780 5.109207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768498 0.6329085 0.6223786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9713029656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100922178480E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 -0.000421702 0.000005387 -0.000605252 2 6 -0.000421714 -0.000005422 -0.000605257 3 6 -0.000198773 0.000010952 -0.000220353 4 6 0.000124075 -0.000011508 0.000275562 5 6 0.000124083 0.000011520 0.000275564 6 6 -0.000198743 -0.000010963 -0.000220337 7 6 -0.000604603 -0.000036368 -0.000936326 8 6 -0.000604649 0.000036315 -0.000936363 9 1 -0.000020447 0.000001502 -0.000026867 10 1 0.000035711 0.000002273 0.000051061 11 1 0.000035714 -0.000002269 0.000051063 12 1 -0.000020441 -0.000001503 -0.000026865 13 1 -0.000055862 -0.000009325 -0.000083501 14 1 -0.000055865 0.000009319 -0.000083504 15 16 0.000948050 -0.000000124 0.001719691 16 8 0.001212122 0.000000089 0.001093016 17 8 0.000228792 0.000000127 0.000464856 18 1 -0.000052871 -0.000004608 -0.000093092 19 1 -0.000052878 0.000004605 -0.000093097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719691 RMS 0.000434819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991955 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.10630 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766131 0.744225 -0.783751 2 6 0 -0.766124 -0.744241 -0.783744 3 6 0 -1.883888 -1.416488 -0.099373 4 6 0 -2.883321 -0.729083 0.485756 5 6 0 -2.883331 0.729055 0.485746 6 6 0 -1.883906 1.416466 -0.099390 7 6 0 0.200226 1.473411 -1.368508 8 6 0 0.200238 -1.473422 -1.368501 9 1 0 -1.865129 -2.506641 -0.096843 10 1 0 -3.714313 -1.229230 0.981643 11 1 0 -3.714331 1.229197 0.981625 12 1 0 -1.865162 2.506619 -0.096875 13 1 0 1.027805 1.055160 -1.925122 14 1 0 1.027810 -1.055167 -1.925122 15 16 0 1.951224 0.000000 0.592473 16 8 0 1.507457 0.000074 1.924293 17 8 0 3.141330 -0.000010 -0.156412 18 1 0 0.212217 2.554147 -1.360134 19 1 0 0.212241 -2.554158 -1.360118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458139 0.000000 6 C 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782294 4.218712 3.674322 8 C 2.488727 1.344432 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.148864 2.785456 4.233245 4.928768 4.606040 14 H 2.785456 2.148864 3.455705 4.606040 4.928768 15 S 3.135583 3.135577 4.146465 4.890375 4.890381 16 O 3.613373 3.613397 4.195604 4.677605 4.677590 17 O 4.026871 4.026862 5.221348 6.102486 6.102494 18 H 2.136633 3.488372 4.663595 4.875373 4.039882 19 H 3.488372 2.136633 2.697689 4.039882 4.875373 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782294 2.946833 0.000000 9 H 3.923153 4.660862 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660862 5.013261 4.305709 13 H 3.455705 1.081499 2.718165 4.939443 6.012936 14 H 4.233244 2.718165 1.081499 3.717321 5.564828 15 S 4.146477 3.013699 3.013692 4.617678 5.810402 16 O 4.195570 3.836940 3.836991 4.662933 5.446711 17 O 5.221365 3.505744 3.505727 5.599230 7.057336 18 H 2.697689 1.080835 4.027596 5.614521 5.934265 19 H 4.663595 4.027596 1.080835 2.431787 4.759948 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717321 0.000000 14 H 6.012936 4.939443 2.110327 0.000000 15 S 5.810411 4.617699 2.881726 2.881727 0.000000 16 O 5.446691 4.662880 4.020107 4.020148 1.403807 17 O 7.057348 5.599258 2.951051 2.951043 1.406123 18 H 4.759948 2.431787 1.797597 3.743200 3.655200 19 H 5.934265 5.614521 3.743200 1.797597 3.655187 16 17 18 19 16 O 0.000000 17 O 2.645538 0.000000 18 H 4.357567 4.068460 0.000000 19 H 4.357642 4.068432 5.108305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656576 0.6299167 0.6210833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6660105713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102872971858E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393870 0.000005170 -0.000561789 2 6 -0.000393888 -0.000005204 -0.000561804 3 6 -0.000185777 0.000011322 -0.000205016 4 6 0.000113617 -0.000011056 0.000245305 5 6 0.000113628 0.000011068 0.000245311 6 6 -0.000185746 -0.000011331 -0.000205000 7 6 -0.000565047 -0.000030159 -0.000863812 8 6 -0.000565091 0.000030109 -0.000863845 9 1 -0.000019013 0.000001517 -0.000024682 10 1 0.000033237 0.000002189 0.000045796 11 1 0.000033238 -0.000002187 0.000045796 12 1 -0.000019009 -0.000001517 -0.000024680 13 1 -0.000052944 -0.000007582 -0.000078772 14 1 -0.000052947 0.000007577 -0.000078775 15 16 0.000886007 -0.000000137 0.001613817 16 8 0.001152898 0.000000096 0.001024166 17 8 0.000199212 0.000000129 0.000417294 18 1 -0.000049248 -0.000003771 -0.000084653 19 1 -0.000049255 0.000003767 -0.000084657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613817 RMS 0.000406119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165890 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.35059 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771576 0.744228 -0.791610 2 6 0 -0.771569 -0.744244 -0.791604 3 6 0 -1.886310 -1.416515 -0.102317 4 6 0 -2.881948 -0.729095 0.489213 5 6 0 -2.881958 0.729067 0.489203 6 6 0 -1.886328 1.416492 -0.102335 7 6 0 0.192351 1.473061 -1.380629 8 6 0 0.192362 -1.473073 -1.380623 9 1 0 -1.868165 -2.506675 -0.100959 10 1 0 -3.710086 -1.229213 0.989871 11 1 0 -3.710103 1.229181 0.989853 12 1 0 -1.868198 2.506652 -0.100991 13 1 0 1.019091 1.053719 -1.937620 14 1 0 1.019095 -1.053727 -1.937621 15 16 0 1.955901 -0.000001 0.600893 16 8 0 1.519598 0.000075 1.935234 17 8 0 3.143375 -0.000009 -0.152157 18 1 0 0.204073 2.553749 -1.374080 19 1 0 0.204096 -2.553761 -1.374065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488480 3.782137 4.218663 3.674394 8 C 2.488480 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.148398 2.784329 4.232227 4.928088 4.605763 14 H 2.784328 2.148397 3.455624 4.605762 4.928087 15 S 3.151519 3.151513 4.154949 4.893754 4.893761 16 O 3.638533 3.638557 4.214090 4.690018 4.690003 17 O 4.036041 4.036033 5.225582 6.103068 6.103075 18 H 2.136710 3.488254 4.663698 4.875700 4.040405 19 H 3.488254 2.136711 2.698234 4.040405 4.875701 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946134 0.000000 9 H 3.923209 4.660642 2.636598 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636598 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716322 4.938216 6.012246 14 H 4.232227 2.716322 1.081474 3.717615 5.564725 15 S 4.154962 3.034214 3.034207 4.625958 5.810824 16 O 4.214055 3.863447 3.863499 4.680472 5.454764 17 O 5.225598 3.519606 3.519591 5.603707 7.055855 18 H 2.698234 1.080771 4.026845 5.614526 5.934620 19 H 4.663698 4.026844 1.080771 2.432547 4.760613 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717615 0.000000 14 H 6.012245 4.938216 2.107445 0.000000 15 S 5.810833 4.625979 2.903788 2.903790 0.000000 16 O 5.454743 4.680417 4.044709 4.044750 1.403861 17 O 7.055867 5.603734 2.968300 2.968293 1.406121 18 H 4.760613 2.432547 1.797755 3.741085 3.673018 19 H 5.934620 5.614526 3.741085 1.797755 3.673005 16 17 18 19 16 O 0.000000 17 O 2.644589 0.000000 18 H 4.382170 4.080965 0.000000 19 H 4.382247 4.080940 5.107510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546058 0.6269264 0.6197615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3615636350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104693457395E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 -0.000368289 0.000005065 -0.000521773 2 6 -0.000368306 -0.000005097 -0.000521786 3 6 -0.000173403 0.000011408 -0.000190292 4 6 0.000102831 -0.000010476 0.000217413 5 6 0.000102843 0.000010487 0.000217422 6 6 -0.000173375 -0.000011417 -0.000190277 7 6 -0.000530338 -0.000025237 -0.000800239 8 6 -0.000530383 0.000025191 -0.000800273 9 1 -0.000017593 0.000001488 -0.000022534 10 1 0.000030748 0.000002092 0.000040981 11 1 0.000030750 -0.000002089 0.000040982 12 1 -0.000017588 -0.000001488 -0.000022532 13 1 -0.000050409 -0.000006170 -0.000074503 14 1 -0.000050412 0.000006165 -0.000074506 15 16 0.000835375 -0.000000146 0.001521513 16 8 0.001097585 0.000000101 0.000961904 17 8 0.000172196 0.000000129 0.000373401 18 1 -0.000046113 -0.000003107 -0.000077448 19 1 -0.000046119 0.000003104 -0.000077453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521513 RMS 0.000380686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294310 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.59488 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777020 0.744229 -0.799411 2 6 0 -0.777013 -0.744246 -0.799405 3 6 0 -1.888726 -1.416535 -0.105237 4 6 0 -2.880638 -0.729106 0.492491 5 6 0 -2.880648 0.729078 0.492481 6 6 0 -1.888744 1.416513 -0.105255 7 6 0 0.184447 1.472759 -1.392654 8 6 0 0.184457 -1.472772 -1.392648 9 1 0 -1.871164 -2.506700 -0.104967 10 1 0 -3.705962 -1.229198 0.997791 11 1 0 -3.705979 1.229166 0.997773 12 1 0 -1.871196 2.506678 -0.104998 13 1 0 1.010235 1.052435 -1.950270 14 1 0 1.010239 -1.052443 -1.950272 15 16 0 1.960626 -0.000002 0.609383 16 8 0 1.531946 0.000077 1.946246 17 8 0 3.145273 -0.000007 -0.148103 18 1 0 0.195913 2.553399 -1.387749 19 1 0 0.195935 -2.553412 -1.387735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488264 3.781998 4.218617 3.674452 8 C 2.488264 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147964 2.783309 4.231304 4.927460 4.605493 14 H 2.783308 2.147964 3.455533 4.605492 4.927460 15 S 3.167537 3.167531 4.163503 4.897254 4.897260 16 O 3.663840 3.663866 4.232773 4.702766 4.702750 17 O 4.045055 4.045048 5.229678 6.103568 6.103575 18 H 2.136783 3.488151 4.663790 4.875993 4.040871 19 H 3.488151 2.136783 2.698721 4.040871 4.875993 6 7 8 9 10 6 C 0.000000 7 C 2.441041 0.000000 8 C 3.781998 2.945531 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 3.455533 1.081450 2.714686 4.937109 6.011607 14 H 4.231304 2.714686 1.081450 3.717862 5.564608 15 S 4.163516 3.054831 3.054825 4.634269 5.811368 16 O 4.232737 3.890091 3.890145 4.698145 5.463182 17 O 5.229693 3.533333 3.533321 5.608031 7.054318 18 H 2.698721 1.080712 4.026190 5.614530 5.934937 19 H 4.663790 4.026190 1.080712 2.433223 4.761205 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717862 0.000000 14 H 6.011607 4.937109 2.104878 0.000000 15 S 5.811378 4.634290 2.926208 2.926209 0.000000 16 O 5.463160 4.698088 4.069703 4.069745 1.403913 17 O 7.054328 5.608055 2.985603 2.985599 1.406120 18 H 4.761205 2.433222 1.797900 3.739206 3.690882 19 H 5.934937 5.614530 3.739206 1.797900 3.690869 16 17 18 19 16 O 0.000000 17 O 2.643695 0.000000 18 H 4.406809 4.093328 0.000000 19 H 4.406888 4.093306 5.106811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437016 0.6239361 0.6184113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0580191566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106398008367E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 -0.000345062 0.000005032 -0.000485438 2 6 -0.000345079 -0.000005062 -0.000485453 3 6 -0.000161944 0.000011288 -0.000176681 4 6 0.000092211 -0.000009814 0.000192184 5 6 0.000092222 0.000009824 0.000192191 6 6 -0.000161915 -0.000011297 -0.000176664 7 6 -0.000499777 -0.000021345 -0.000744324 8 6 -0.000499821 0.000021302 -0.000744358 9 1 -0.000016242 0.000001431 -0.000020517 10 1 0.000028337 0.000001986 0.000036655 11 1 0.000028339 -0.000001984 0.000036655 12 1 -0.000016238 -0.000001432 -0.000020515 13 1 -0.000048188 -0.000005026 -0.000070617 14 1 -0.000048191 0.000005022 -0.000070620 15 16 0.000793210 -0.000000157 0.001440202 16 8 0.001046990 0.000000107 0.000905872 17 8 0.000147904 0.000000130 0.000333939 18 1 -0.000043375 -0.000002581 -0.000071253 19 1 -0.000043381 0.000002578 -0.000071257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440202 RMS 0.000358166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380889 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.83917 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782459 0.744228 -0.807143 2 6 0 -0.782452 -0.744246 -0.807137 3 6 0 -1.891132 -1.416551 -0.108125 4 6 0 -2.879403 -0.729115 0.495582 5 6 0 -2.879413 0.729088 0.495572 6 6 0 -1.891150 1.416528 -0.108142 7 6 0 0.176511 1.472499 -1.404588 8 6 0 0.176522 -1.472512 -1.404582 9 1 0 -1.874114 -2.506719 -0.108850 10 1 0 -3.701960 -1.229184 1.005387 11 1 0 -3.701976 1.229153 1.005369 12 1 0 -1.874145 2.506697 -0.108881 13 1 0 1.001238 1.051291 -1.963064 14 1 0 1.001241 -1.051300 -1.963066 15 16 0 1.965411 -0.000003 0.617946 16 8 0 1.544490 0.000078 1.957322 17 8 0 3.147024 -0.000006 -0.144258 18 1 0 0.187732 2.553092 -1.401169 19 1 0 0.187752 -2.553105 -1.401156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781874 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.147561 2.782386 4.230466 4.926882 4.605232 14 H 2.782385 2.147561 3.455436 4.605231 4.926881 15 S 3.183638 3.183632 4.172135 4.900898 4.900904 16 O 3.689271 3.689297 4.251636 4.715850 4.715833 17 O 4.053904 4.053897 5.233633 6.104000 6.104006 18 H 2.136850 3.488061 4.663872 4.876255 4.041286 19 H 3.488061 2.136850 2.699156 4.041286 4.876255 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781874 2.945011 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458336 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713234 4.936111 6.011018 14 H 4.230466 2.713234 1.081428 3.718068 5.564482 15 S 4.172148 3.075560 3.075553 4.642608 5.812064 16 O 4.251599 3.916864 3.916919 4.715925 5.471974 17 O 5.233647 3.546920 3.546911 5.612191 7.052739 18 H 2.699156 1.080656 4.025621 5.614533 5.935219 19 H 4.663872 4.025621 1.080656 2.433823 4.761730 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718068 0.000000 14 H 6.011017 4.936111 2.102591 0.000000 15 S 5.812073 4.642630 2.948976 2.948978 0.000000 16 O 5.471951 4.715867 4.095069 4.095113 1.403959 17 O 7.052749 5.612214 3.002944 3.002942 1.406116 18 H 4.761730 2.433823 1.798034 3.737535 3.708809 19 H 5.935219 5.614534 3.737535 1.798034 3.708797 16 17 18 19 16 O 0.000000 17 O 2.642868 0.000000 18 H 4.431494 4.105550 0.000000 19 H 4.431574 4.105532 5.106197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329526 0.6209450 0.6170311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7554539173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107999733289E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 -0.000324191 0.000005044 -0.000452818 2 6 -0.000324208 -0.000005073 -0.000452833 3 6 -0.000151570 0.000011031 -0.000164433 4 6 0.000082123 -0.000009135 0.000169716 5 6 0.000082134 0.000009144 0.000169724 6 6 -0.000151541 -0.000011040 -0.000164416 7 6 -0.000472760 -0.000018283 -0.000695024 8 6 -0.000472804 0.000018241 -0.000695059 9 1 -0.000015003 0.000001357 -0.000018694 10 1 0.000026062 0.000001878 0.000032817 11 1 0.000026064 -0.000001877 0.000032818 12 1 -0.000014999 -0.000001358 -0.000018692 13 1 -0.000046237 -0.000004095 -0.000067056 14 1 -0.000046240 0.000004090 -0.000067060 15 16 0.000757326 -0.000000169 0.001368017 16 8 0.001001440 0.000000113 0.000855549 17 8 0.000126344 0.000000132 0.000299215 18 1 -0.000040967 -0.000002158 -0.000065883 19 1 -0.000040974 0.000002155 -0.000065887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368017 RMS 0.000338239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437106 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.08346 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787891 0.744226 -0.814798 2 6 0 -0.787884 -0.744244 -0.814793 3 6 0 -1.893529 -1.416562 -0.110978 4 6 0 -2.878251 -0.729123 0.498485 5 6 0 -2.878260 0.729096 0.498475 6 6 0 -1.893546 1.416539 -0.110995 7 6 0 0.168546 1.472275 -1.416431 8 6 0 0.168555 -1.472289 -1.416427 9 1 0 -1.877012 -2.506733 -0.112605 10 1 0 -3.698092 -1.229171 1.012655 11 1 0 -3.698108 1.229140 1.012638 12 1 0 -1.877043 2.506710 -0.112636 13 1 0 0.992106 1.050270 -1.975987 14 1 0 0.992108 -1.050281 -1.975989 15 16 0 1.970260 -0.000004 0.626580 16 8 0 1.557223 0.000079 1.968451 17 8 0 3.148630 -0.000004 -0.140615 18 1 0 0.179528 2.552822 -1.414360 19 1 0 0.179547 -2.552836 -1.414347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487908 3.781765 4.218534 3.674535 8 C 2.487908 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.147187 2.781550 4.229706 4.926349 4.604981 14 H 2.781550 2.147187 3.455334 4.604980 4.926348 15 S 3.199820 3.199814 4.180849 4.904700 4.904706 16 O 3.714807 3.714834 4.270666 4.729267 4.729250 17 O 4.062586 4.062580 5.237451 6.104372 6.104378 18 H 2.136912 3.487981 4.663945 4.876490 4.041656 19 H 3.487981 2.136912 2.699544 4.041656 4.876490 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660126 5.013443 4.305729 13 H 3.455334 1.081407 2.711946 4.935210 6.010473 14 H 4.229705 2.711946 1.081407 3.718239 5.564349 15 S 4.180862 3.096397 3.096391 4.650977 5.812926 16 O 4.270628 3.943757 3.943814 4.733801 5.481143 17 O 5.237463 3.560367 3.560360 5.616187 7.051133 18 H 2.699544 1.080604 4.025127 5.614536 5.935470 19 H 4.663945 4.025127 1.080604 2.434357 4.762196 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010473 4.935210 2.100551 0.000000 15 S 5.812936 4.650999 2.972073 2.972075 0.000000 16 O 5.481119 4.733741 4.120783 4.120828 1.404001 17 O 7.051143 5.616207 3.020308 3.020309 1.406110 18 H 4.762196 2.434357 1.798157 3.736049 3.726805 19 H 5.935470 5.614536 3.736049 1.798157 3.726793 16 17 18 19 16 O 0.000000 17 O 2.642109 0.000000 18 H 4.456226 4.117635 0.000000 19 H 4.456310 4.117620 5.105658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223666 0.6179528 0.6156196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4539595999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109510456686E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305595 0.000005081 -0.000423785 2 6 -0.000305612 -0.000005109 -0.000423800 3 6 -0.000142340 0.000010695 -0.000153631 4 6 0.000072801 -0.000008473 0.000149944 5 6 0.000072813 0.000008482 0.000149953 6 6 -0.000142313 -0.000010703 -0.000153614 7 6 -0.000448795 -0.000015872 -0.000651443 8 6 -0.000448840 0.000015832 -0.000651480 9 1 -0.000013894 0.000001278 -0.000017087 10 1 0.000023967 0.000001772 0.000029452 11 1 0.000023969 -0.000001771 0.000029453 12 1 -0.000013889 -0.000001279 -0.000017085 13 1 -0.000044507 -0.000003338 -0.000063776 14 1 -0.000044511 0.000003333 -0.000063780 15 16 0.000726162 -0.000000182 0.001303519 16 8 0.000960855 0.000000120 0.000810403 17 8 0.000107403 0.000000135 0.000269173 18 1 -0.000038834 -0.000001819 -0.000061205 19 1 -0.000038840 0.000001815 -0.000061210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303519 RMS 0.000320603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475823 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32775 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793315 0.744223 -0.822376 2 6 0 -0.793309 -0.744242 -0.822371 3 6 0 -1.895919 -1.416569 -0.113797 4 6 0 -2.877183 -0.729131 0.501204 5 6 0 -2.877192 0.729103 0.501195 6 6 0 -1.895936 1.416546 -0.113813 7 6 0 0.160553 1.472083 -1.428185 8 6 0 0.160561 -1.472098 -1.428181 9 1 0 -1.879861 -2.506741 -0.116236 10 1 0 -3.694362 -1.229159 1.019603 11 1 0 -3.694378 1.229128 1.019586 12 1 0 -1.879890 2.506718 -0.116266 13 1 0 0.982847 1.049361 -1.989021 14 1 0 0.982849 -1.049372 -1.989024 15 16 0 1.975174 -0.000006 0.635280 16 8 0 1.570141 0.000081 1.979627 17 8 0 3.150099 -0.000002 -0.137165 18 1 0 0.171305 2.552585 -1.427335 19 1 0 0.171323 -2.552599 -1.427324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146839 2.780793 4.229015 4.925859 4.604741 14 H 2.780793 2.146839 3.455230 4.604741 4.925858 15 S 3.216080 3.216073 4.189646 4.908663 4.908669 16 O 3.740440 3.740468 4.289859 4.743013 4.742995 17 O 4.071105 4.071101 5.241136 6.104693 6.104698 18 H 2.136969 3.487912 4.664009 4.876700 4.041985 19 H 3.487912 2.136969 2.699890 4.041985 4.876700 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923320 4.659993 2.637235 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 3.455231 1.081387 2.710802 4.934397 6.009971 14 H 4.229015 2.710802 1.081387 3.718382 5.564212 15 S 4.189660 3.117336 3.117330 4.659376 5.813962 16 O 4.289819 3.970757 3.970816 4.751769 5.490689 17 O 5.241147 3.573675 3.573671 5.620024 7.049509 18 H 2.699890 1.080556 4.024697 5.614538 5.935695 19 H 4.664009 4.024697 1.080556 2.434832 4.762611 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718382 0.000000 14 H 6.009970 4.934397 2.098732 0.000000 15 S 5.813972 4.659399 2.995469 2.995472 0.000000 16 O 5.490664 4.751706 4.146814 4.146861 1.404037 17 O 7.049517 5.620042 3.037682 3.037686 1.406101 18 H 4.762611 2.434831 1.798270 3.734728 3.744869 19 H 5.935695 5.614538 3.734728 1.798270 3.744856 16 17 18 19 16 O 0.000000 17 O 2.641416 0.000000 18 H 4.481005 4.129583 0.000000 19 H 4.481092 4.129573 5.105184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119506 0.6149596 0.6141761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1536386236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110940703481E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 -0.000289111 0.000005120 -0.000398069 2 6 -0.000289130 -0.000005147 -0.000398093 3 6 -0.000134246 0.000010320 -0.000144247 4 6 0.000064378 -0.000007856 0.000132699 5 6 0.000064390 0.000007861 0.000132709 6 6 -0.000134220 -0.000010329 -0.000144231 7 6 -0.000427470 -0.000013975 -0.000612837 8 6 -0.000427507 0.000013942 -0.000612864 9 1 -0.000012918 0.000001201 -0.000015694 10 1 0.000022079 0.000001672 0.000026523 11 1 0.000022079 -0.000001672 0.000026523 12 1 -0.000012917 -0.000001202 -0.000015694 13 1 -0.000042958 -0.000002720 -0.000060742 14 1 -0.000042962 0.000002717 -0.000060745 15 16 0.000698609 -0.000000191 0.001245610 16 8 0.000924900 0.000000129 0.000769851 17 8 0.000090870 0.000000132 0.000243518 18 1 -0.000036932 -0.000001545 -0.000057108 19 1 -0.000036935 0.000001542 -0.000057110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245610 RMS 0.000304975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508560 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.57204 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798732 0.744219 -0.829878 2 6 0 -0.798726 -0.744238 -0.829873 3 6 0 -1.898305 -1.416573 -0.116586 4 6 0 -2.876201 -0.729137 0.503747 5 6 0 -2.876209 0.729110 0.503738 6 6 0 -1.898321 1.416550 -0.116602 7 6 0 0.152535 1.471918 -1.439848 8 6 0 0.152543 -1.471933 -1.439844 9 1 0 -1.882663 -2.506745 -0.119754 10 1 0 -3.690768 -1.229148 1.026245 11 1 0 -3.690784 1.229118 1.026228 12 1 0 -1.882692 2.506722 -0.119783 13 1 0 0.973472 1.048548 -2.002147 14 1 0 0.973473 -1.048560 -2.002151 15 16 0 1.980149 -0.000007 0.644038 16 8 0 1.583240 0.000083 1.990840 17 8 0 3.151437 0.000000 -0.133891 18 1 0 0.163066 2.552376 -1.440106 19 1 0 0.163083 -2.552391 -1.440095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146517 2.780107 4.228387 4.925408 4.604514 14 H 2.780106 2.146517 3.455126 4.604513 4.925408 15 S 3.232411 3.232405 4.198525 4.912784 4.912791 16 O 3.766162 3.766191 4.309212 4.757081 4.757062 17 O 4.079473 4.079469 5.244699 6.104968 6.104973 18 H 2.137023 3.487849 4.664066 4.876888 4.042280 19 H 3.487849 2.137023 2.700200 4.042280 4.876888 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637336 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709784 4.933661 6.009508 14 H 4.228387 2.709784 1.081369 3.718499 5.564076 15 S 4.198540 3.138362 3.138356 4.667808 5.815168 16 O 4.309171 3.997854 3.997914 4.769830 5.500601 17 O 5.244709 3.586848 3.586846 5.623712 7.047872 18 H 2.700200 1.080510 4.024323 5.614538 5.935895 19 H 4.664066 4.024323 1.080510 2.435254 4.762980 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718499 0.000000 14 H 6.009508 4.933661 2.097108 0.000000 15 S 5.815179 4.667832 3.019133 3.019135 0.000000 16 O 5.500575 4.769764 4.173133 4.173181 1.404070 17 O 7.047879 5.623727 3.055056 3.055061 1.406090 18 H 4.762980 2.435253 1.798374 3.733550 3.762992 19 H 5.935895 5.614539 3.733550 1.798374 3.762979 16 17 18 19 16 O 0.000000 17 O 2.640781 0.000000 18 H 4.505828 4.141399 0.000000 19 H 4.505917 4.141393 5.104768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017105 0.6127006 0.6119662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8546000151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112299711725E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274560 0.000005152 -0.000375392 2 6 -0.000274573 -0.000005176 -0.000375403 3 6 -0.000127176 0.000009934 -0.000136133 4 6 0.000056884 -0.000007293 0.000117734 5 6 0.000056893 0.000007294 0.000117742 6 6 -0.000127156 -0.000009942 -0.000136120 7 6 -0.000408379 -0.000012483 -0.000578498 8 6 -0.000408416 0.000012450 -0.000578529 9 1 -0.000012075 0.000001130 -0.000014504 10 1 0.000020393 0.000001580 0.000023990 11 1 0.000020395 -0.000001578 0.000023991 12 1 -0.000012072 -0.000001131 -0.000014502 13 1 -0.000041563 -0.000002222 -0.000057929 14 1 -0.000041565 0.000002219 -0.000057932 15 16 0.000673901 -0.000000205 0.001193409 16 8 0.000893039 0.000000138 0.000733336 17 8 0.000076492 0.000000136 0.000221767 18 1 -0.000035228 -0.000001323 -0.000053511 19 1 -0.000035234 0.000001320 -0.000053517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193409 RMS 0.000291084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542166 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81633 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804144 0.744214 -0.837307 2 6 0 -0.804138 -0.744233 -0.837302 3 6 0 -1.900689 -1.416574 -0.119350 4 6 0 -2.875300 -0.729142 0.506125 5 6 0 -2.875309 0.729115 0.506116 6 6 0 -1.900704 1.416551 -0.119366 7 6 0 0.144498 1.471775 -1.451418 8 6 0 0.144505 -1.471791 -1.451415 9 1 0 -1.885426 -2.506745 -0.123171 10 1 0 -3.687305 -1.229137 1.032600 11 1 0 -3.687321 1.229107 1.032583 12 1 0 -1.885454 2.506722 -0.123200 13 1 0 0.963993 1.047820 -2.015343 14 1 0 0.963994 -1.047833 -2.015348 15 16 0 1.985182 -0.000009 0.652848 16 8 0 1.596517 0.000085 2.002083 17 8 0 3.152653 0.000002 -0.130776 18 1 0 0.154816 2.552192 -1.452682 19 1 0 0.154832 -2.552208 -1.452672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470493 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.146219 2.779483 4.227816 4.924994 4.604299 14 H 2.779482 2.146219 3.455023 4.604298 4.924994 15 S 3.248810 3.248803 4.207486 4.917057 4.917064 16 O 3.791969 3.791999 4.328723 4.771458 4.771439 17 O 4.087698 4.087696 5.248150 6.105204 6.105207 18 H 2.137072 3.487794 4.664116 4.877057 4.042543 19 H 3.487794 2.137072 2.700477 4.042543 4.877057 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455023 1.081352 2.708877 4.932995 6.009082 14 H 4.227816 2.708877 1.081352 3.718595 5.563941 15 S 4.207501 3.159462 3.159455 4.676274 5.816535 16 O 4.328680 4.025034 4.025097 4.787988 5.510868 17 O 5.248158 3.599890 3.599891 5.627262 7.046223 18 H 2.700477 1.080467 4.023996 5.614538 5.936074 19 H 4.664116 4.023996 1.080467 2.435630 4.763309 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009082 4.932995 2.095653 0.000000 15 S 5.816547 4.676299 3.043027 3.043029 0.000000 16 O 5.510841 4.787920 4.199707 4.199758 1.404099 17 O 7.046229 5.627275 3.072417 3.072426 1.406077 18 H 4.763309 2.435630 1.798469 3.732498 3.781166 19 H 5.936074 5.614538 3.732498 1.798469 3.781152 16 17 18 19 16 O 0.000000 17 O 2.640198 0.000000 18 H 4.530689 4.153087 0.000000 19 H 4.530782 4.153085 5.104400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916509 0.6111930 0.6089732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5569522044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113595468690E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261670 0.000005177 -0.000355335 2 6 -0.000261684 -0.000005200 -0.000355354 3 6 -0.000121054 0.000009562 -0.000129148 4 6 0.000050318 -0.000006802 0.000104781 5 6 0.000050329 0.000006805 0.000104791 6 6 -0.000121032 -0.000009571 -0.000129134 7 6 -0.000391224 -0.000011310 -0.000547860 8 6 -0.000391261 0.000011279 -0.000547892 9 1 -0.000011348 0.000001066 -0.000013497 10 1 0.000018905 0.000001497 0.000021796 11 1 0.000018907 -0.000001497 0.000021798 12 1 -0.000011345 -0.000001067 -0.000013495 13 1 -0.000040286 -0.000001818 -0.000055311 14 1 -0.000040289 0.000001815 -0.000055315 15 16 0.000651430 -0.000000221 0.001146133 16 8 0.000864729 0.000000147 0.000700279 17 8 0.000063965 0.000000141 0.000203432 18 1 -0.000033692 -0.000001145 -0.000050332 19 1 -0.000033696 0.000001143 -0.000050335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146133 RMS 0.000278682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004589809 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.06062 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809553 0.744207 -0.844668 2 6 0 -0.809547 -0.744227 -0.844663 3 6 0 -1.903074 -1.416573 -0.122095 4 6 0 -2.874477 -0.729147 0.508348 5 6 0 -2.874485 0.729120 0.508339 6 6 0 -1.903089 1.416549 -0.122111 7 6 0 0.136444 1.471651 -1.462896 8 6 0 0.136450 -1.471668 -1.462894 9 1 0 -1.888157 -2.506743 -0.126504 10 1 0 -3.683965 -1.229128 1.038689 11 1 0 -3.683980 1.229098 1.038672 12 1 0 -1.888184 2.506720 -0.126532 13 1 0 0.954423 1.047166 -2.028590 14 1 0 0.954422 -1.047180 -2.028596 15 16 0 1.990266 -0.000011 0.661701 16 8 0 1.609969 0.000088 2.013347 17 8 0 3.153754 0.000004 -0.127801 18 1 0 0.146561 2.552028 -1.465072 19 1 0 0.146576 -2.552045 -1.465063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778914 4.227295 4.924614 4.604096 14 H 2.778914 2.145942 3.454921 4.604096 4.924613 15 S 3.265270 3.265263 4.216524 4.921471 4.921479 16 O 3.817859 3.817890 4.348391 4.786132 4.786112 17 O 4.095795 4.095794 5.251498 6.105400 6.105403 18 H 2.137117 3.487743 4.664159 4.877209 4.042780 19 H 3.487743 2.137117 2.700726 4.042780 4.877209 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393903 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659675 5.013463 4.305708 13 H 3.454921 1.081336 2.708065 4.932389 6.008690 14 H 4.227294 2.708064 1.081336 3.718674 5.563809 15 S 4.216540 3.180622 3.180614 4.684777 5.818053 16 O 4.348346 4.052288 4.052353 4.806251 5.521473 17 O 5.251504 3.612808 3.612812 5.630688 7.044562 18 H 2.700726 1.080427 4.023709 5.614535 5.936235 19 H 4.664159 4.023709 1.080427 2.435966 4.763604 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563810 3.718674 0.000000 14 H 6.008689 4.932389 2.094346 0.000000 15 S 5.818065 4.684803 3.067118 3.067121 0.000000 16 O 5.521445 4.806179 4.226508 4.226560 1.404127 17 O 7.044568 5.630698 3.089758 3.089769 1.406065 18 H 4.763604 2.435966 1.798556 3.731554 3.799383 19 H 5.936235 5.614536 3.731555 1.798556 3.799368 16 17 18 19 16 O 0.000000 17 O 2.639657 0.000000 18 H 4.555585 4.164652 0.000000 19 H 4.555682 4.164654 5.104073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817748 0.6096539 0.6059818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2608014069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114834773043E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 -0.000250241 0.000005176 -0.000337547 2 6 -0.000250256 -0.000005199 -0.000337564 3 6 -0.000115722 0.000009210 -0.000123148 4 6 0.000044618 -0.000006362 0.000093583 5 6 0.000044626 0.000006364 0.000093589 6 6 -0.000115699 -0.000009218 -0.000123130 7 6 -0.000375669 -0.000010383 -0.000520359 8 6 -0.000375708 0.000010352 -0.000520393 9 1 -0.000010725 0.000001013 -0.000012642 10 1 0.000017601 0.000001420 0.000019895 11 1 0.000017602 -0.000001419 0.000019894 12 1 -0.000010722 -0.000001013 -0.000012639 13 1 -0.000039106 -0.000001488 -0.000052868 14 1 -0.000039110 0.000001485 -0.000052871 15 16 0.000630733 -0.000000236 0.001103084 16 8 0.000839374 0.000000155 0.000670155 17 8 0.000053005 0.000000146 0.000187976 18 1 -0.000032298 -0.000001001 -0.000047504 19 1 -0.000032304 0.000000999 -0.000047510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103084 RMS 0.000267535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653264 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30491 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814961 0.744200 -0.851966 2 6 0 -0.814956 -0.744220 -0.851962 3 6 0 -1.905464 -1.416569 -0.124828 4 6 0 -2.873725 -0.729151 0.510430 5 6 0 -2.873734 0.729124 0.510421 6 6 0 -1.905478 1.416546 -0.124843 7 6 0 0.128378 1.471542 -1.474281 8 6 0 0.128383 -1.471560 -1.474280 9 1 0 -1.890864 -2.506738 -0.129766 10 1 0 -3.680736 -1.229119 1.044534 11 1 0 -3.680751 1.229089 1.044518 12 1 0 -1.890890 2.506715 -0.129794 13 1 0 0.944773 1.046576 -2.041870 14 1 0 0.944772 -1.046591 -2.041876 15 16 0 1.995395 -0.000013 0.670590 16 8 0 1.623591 0.000090 2.024625 17 8 0 3.154746 0.000007 -0.124951 18 1 0 0.138304 2.551882 -1.477285 19 1 0 0.138317 -2.551899 -1.477278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781365 4.218383 3.674629 8 C 2.487320 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145685 2.778395 4.226817 4.924264 4.603907 14 H 2.778394 2.145685 3.454823 4.603906 4.924263 15 S 3.281787 3.281780 4.225638 4.926015 4.926023 16 O 3.843828 3.843860 4.368215 4.801087 4.801066 17 O 4.103773 4.103773 5.254751 6.105559 6.105561 18 H 2.137160 3.487696 4.664197 4.877347 4.042993 19 H 3.487696 2.137160 2.700951 4.042993 4.877347 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781365 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081320 2.707334 4.931837 6.008328 14 H 4.226817 2.707334 1.081320 3.718739 5.563683 15 S 4.225655 3.201828 3.201820 4.693319 5.819707 16 O 4.368168 4.079605 4.079673 4.824623 5.532397 17 O 5.254756 3.625606 3.625613 5.634001 7.042887 18 H 2.700951 1.080389 4.023455 5.614532 5.936380 19 H 4.664197 4.023455 1.080389 2.436268 4.763869 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563683 3.718739 0.000000 14 H 6.008328 4.931837 2.093167 0.000000 15 S 5.819720 4.693347 3.091374 3.091376 0.000000 16 O 5.532368 4.824548 4.253505 4.253559 1.404154 17 O 7.042891 5.634009 3.107067 3.107081 1.406052 18 H 4.763869 2.436268 1.798636 3.730705 3.817632 19 H 5.936380 5.614532 3.730705 1.798636 3.817617 16 17 18 19 16 O 0.000000 17 O 2.639150 0.000000 18 H 4.580512 4.176098 0.000000 19 H 4.580612 4.176105 5.103781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720842 0.6080841 0.6029930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9662489216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116023320912E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-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 -0.000240011 0.000005167 -0.000321668 2 6 -0.000240022 -0.000005190 -0.000321683 3 6 -0.000111060 0.000008886 -0.000117931 4 6 0.000039698 -0.000006004 0.000083851 5 6 0.000039708 0.000006004 0.000083863 6 6 -0.000111038 -0.000008894 -0.000117917 7 6 -0.000361457 -0.000009645 -0.000495492 8 6 -0.000361498 0.000009618 -0.000495529 9 1 -0.000010188 0.000000965 -0.000011917 10 1 0.000016459 0.000001357 0.000018236 11 1 0.000016461 -0.000001356 0.000018238 12 1 -0.000010184 -0.000000965 -0.000011915 13 1 -0.000038000 -0.000001224 -0.000050578 14 1 -0.000038004 0.000001221 -0.000050583 15 16 0.000611431 -0.000000252 0.001063622 16 8 0.000816422 0.000000164 0.000642469 17 8 0.000043328 0.000000151 0.000174891 18 1 -0.000031020 -0.000000886 -0.000044977 19 1 -0.000031024 0.000000884 -0.000044980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063622 RMS 0.000257427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738085 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54920 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820370 0.744192 -0.859208 2 6 0 -0.820365 -0.744213 -0.859204 3 6 0 -1.907860 -1.416565 -0.127552 4 6 0 -2.873040 -0.729155 0.512381 5 6 0 -2.873047 0.729128 0.512372 6 6 0 -1.907874 1.416540 -0.127567 7 6 0 0.120303 1.471446 -1.485575 8 6 0 0.120307 -1.471464 -1.485574 9 1 0 -1.893551 -2.506732 -0.132973 10 1 0 -3.677608 -1.229110 1.050157 11 1 0 -3.677622 1.229081 1.050141 12 1 0 -1.893577 2.506708 -0.133000 13 1 0 0.935055 1.046041 -2.055164 14 1 0 0.935053 -1.046056 -2.055171 15 16 0 2.000562 -0.000015 0.679512 16 8 0 1.637380 0.000093 2.035911 17 8 0 3.155636 0.000009 -0.122209 18 1 0 0.130051 2.551750 -1.489330 19 1 0 0.130062 -2.551768 -1.489324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343911 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343911 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090274 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145446 2.777918 4.226379 4.923941 4.603729 14 H 2.777917 2.145446 3.454728 4.603729 4.923940 15 S 3.298357 3.298349 4.234824 4.930677 4.930685 16 O 3.869875 3.869909 4.388191 4.816309 4.816287 17 O 4.111642 4.111643 5.257918 6.105679 6.105680 18 H 2.137199 3.487652 4.664229 4.877472 4.043187 19 H 3.487652 2.137199 2.701155 4.043187 4.877472 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 3.454728 1.081306 2.706673 4.931331 6.007994 14 H 4.226379 2.706673 1.081306 3.718793 5.563561 15 S 4.234841 3.223069 3.223060 4.701902 5.821484 16 O 4.388142 4.106978 4.107049 4.843109 5.543623 17 O 5.257920 3.638288 3.638299 5.637212 7.041193 18 H 2.701155 1.080354 4.023227 5.614526 5.936511 19 H 4.664230 4.023227 1.080354 2.436541 4.764110 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007994 4.931331 2.092098 0.000000 15 S 5.821497 4.701931 3.115764 3.115766 0.000000 16 O 5.543591 4.843031 4.280673 4.280730 1.404180 17 O 7.041196 5.637216 3.124336 3.124353 1.406041 18 H 4.764109 2.436540 1.798710 3.729935 3.835908 19 H 5.936511 5.614526 3.729935 1.798710 3.835891 16 17 18 19 16 O 0.000000 17 O 2.638671 0.000000 18 H 4.605466 4.187430 0.000000 19 H 4.605572 4.187442 5.103517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625798 0.6064844 0.6000081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6733930707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165786036E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000230777 0.000005139 -0.000307355 2 6 -0.000230794 -0.000005160 -0.000307373 3 6 -0.000106923 0.000008592 -0.000113379 4 6 0.000035457 -0.000005678 0.000075370 5 6 0.000035465 0.000005680 0.000075376 6 6 -0.000106901 -0.000008600 -0.000113359 7 6 -0.000348316 -0.000009061 -0.000472807 8 6 -0.000348357 0.000009033 -0.000472845 9 1 -0.000009720 0.000000924 -0.000011300 10 1 0.000015461 0.000001296 0.000016783 11 1 0.000015462 -0.000001296 0.000016783 12 1 -0.000009717 -0.000000924 -0.000011298 13 1 -0.000036952 -0.000001009 -0.000048426 14 1 -0.000036955 0.000001006 -0.000048429 15 16 0.000593185 -0.000000270 0.001027126 16 8 0.000795371 0.000000175 0.000616783 17 8 0.000034684 0.000000157 0.000163731 18 1 -0.000029833 -0.000000793 -0.000042687 19 1 -0.000029840 0.000000791 -0.000042694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027126 RMS 0.000248165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004842943 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.79349 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825781 0.744183 -0.866397 2 6 0 -0.825776 -0.744204 -0.866394 3 6 0 -1.910265 -1.416558 -0.130275 4 6 0 -2.872413 -0.729157 0.514212 5 6 0 -2.872421 0.729131 0.514204 6 6 0 -1.910279 1.416534 -0.130289 7 6 0 0.112222 1.471360 -1.496777 8 6 0 0.112226 -1.471378 -1.496777 9 1 0 -1.896227 -2.506724 -0.136137 10 1 0 -3.674570 -1.229102 1.055577 11 1 0 -3.674584 1.229073 1.055561 12 1 0 -1.896251 2.506699 -0.136163 13 1 0 0.925281 1.045553 -2.068457 14 1 0 0.925278 -1.045569 -2.068465 15 16 0 2.005763 -0.000017 0.688459 16 8 0 1.651332 0.000097 2.047201 17 8 0 3.156427 0.000012 -0.119561 18 1 0 0.121804 2.551629 -1.501216 19 1 0 0.121814 -2.551648 -1.501212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145224 2.777478 4.225975 4.923642 4.603563 14 H 2.777478 2.145224 3.454637 4.603563 4.923642 15 S 3.314975 3.314966 4.244077 4.935444 4.935453 16 O 3.895999 3.896034 4.408320 4.831784 4.831760 17 O 4.119409 4.119412 5.261003 6.105757 6.105757 18 H 2.137235 3.487610 4.664257 4.877586 4.043364 19 H 3.487610 2.137235 2.701341 4.043365 4.877586 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706071 4.930865 6.007685 14 H 4.225974 2.706070 1.081293 3.718838 5.563445 15 S 4.244096 3.244334 3.244325 4.710527 5.823368 16 O 4.408268 4.134398 4.134473 4.861716 5.555131 17 O 5.261003 3.650859 3.650873 5.640329 7.039474 18 H 2.701341 1.080321 4.023022 5.614519 5.936630 19 H 4.664257 4.023021 1.080321 2.436788 4.764329 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563446 3.718838 0.000000 14 H 6.007684 4.930865 2.091121 0.000000 15 S 5.823382 4.710557 3.140262 3.140264 0.000000 16 O 5.555098 4.861634 4.307988 4.308048 1.404208 17 O 7.039476 5.640329 3.141554 3.141575 1.406031 18 H 4.764328 2.436788 1.798779 3.729233 3.854203 19 H 5.936630 5.614519 3.729233 1.798779 3.854185 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 4.630447 4.198650 0.000000 19 H 4.630557 4.198667 5.103277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532618 0.6048560 0.5970283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3823249419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265938577E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 -0.000222308 0.000005113 -0.000294304 2 6 -0.000222318 -0.000005135 -0.000294318 3 6 -0.000103227 0.000008323 -0.000109331 4 6 0.000031815 -0.000005419 0.000067898 5 6 0.000031822 0.000005420 0.000067906 6 6 -0.000103202 -0.000008331 -0.000109314 7 6 -0.000336033 -0.000008594 -0.000451893 8 6 -0.000336082 0.000008568 -0.000451940 9 1 -0.000009315 0.000000889 -0.000010770 10 1 0.000014581 0.000001246 0.000015491 11 1 0.000014584 -0.000001246 0.000015495 12 1 -0.000009311 -0.000000890 -0.000010767 13 1 -0.000035935 -0.000000833 -0.000046378 14 1 -0.000035939 0.000000830 -0.000046382 15 16 0.000575702 -0.000000291 0.000993043 16 8 0.000775784 0.000000184 0.000592685 17 8 0.000026841 0.000000166 0.000154100 18 1 -0.000028728 -0.000000719 -0.000040609 19 1 -0.000028733 0.000000717 -0.000040613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993043 RMS 0.000239574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971492 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03779 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831196 0.744173 -0.873540 2 6 0 -0.831192 -0.744195 -0.873537 3 6 0 -1.912680 -1.416551 -0.132999 4 6 0 -2.871840 -0.729160 0.515932 5 6 0 -2.871847 0.729133 0.515924 6 6 0 -1.912693 1.416527 -0.133013 7 6 0 0.104139 1.471281 -1.507888 8 6 0 0.104142 -1.471301 -1.507890 9 1 0 -1.898895 -2.506714 -0.139268 10 1 0 -3.671614 -1.229095 1.060812 11 1 0 -3.671627 1.229066 1.060796 12 1 0 -1.898919 2.506690 -0.139294 13 1 0 0.915460 1.045104 -2.081734 14 1 0 0.915456 -1.045121 -2.081744 15 16 0 2.010992 -0.000020 0.697431 16 8 0 1.665444 0.000100 2.058488 17 8 0 3.157120 0.000015 -0.116997 18 1 0 0.113566 2.551518 -1.512951 19 1 0 0.113575 -2.551538 -1.512949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145017 2.777071 4.225600 4.923365 4.603408 14 H 2.777070 2.145017 3.454551 4.603407 4.923365 15 S 3.331636 3.331627 4.253396 4.940307 4.940316 16 O 3.922198 3.922236 4.428599 4.847499 4.847474 17 O 4.127080 4.127085 5.264009 6.105789 6.105788 18 H 2.137269 3.487570 4.664281 4.877691 4.043528 19 H 3.487570 2.137269 2.701512 4.043528 4.877691 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659368 2.637682 0.000000 10 H 3.393866 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454551 1.081281 2.705518 4.930434 6.007397 14 H 4.225599 2.705517 1.081281 3.718876 5.563336 15 S 4.253416 3.265616 3.265606 4.719195 5.825347 16 O 4.428545 4.161861 4.161939 4.880448 5.566908 17 O 5.264007 3.663317 3.663336 5.643357 7.037723 18 H 2.701511 1.080290 4.022833 5.614510 5.936740 19 H 4.664281 4.022833 1.080290 2.437015 4.764530 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718876 0.000000 14 H 6.007396 4.930434 2.090224 0.000000 15 S 5.825362 4.719227 3.164843 3.164845 0.000000 16 O 5.566873 4.880361 4.335429 4.335492 1.404237 17 O 7.037723 5.643354 3.158709 3.158734 1.406024 18 H 4.764530 2.437015 1.798842 3.728587 3.872513 19 H 5.936740 5.614510 3.728588 1.798842 3.872494 16 17 18 19 16 O 0.000000 17 O 2.637770 0.000000 18 H 4.655452 4.209760 0.000000 19 H 4.655568 4.209783 5.103056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441297 0.6031998 0.5940547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0931311238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326746301E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.06D-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 -0.000214446 0.000005059 -0.000282249 2 6 -0.000214463 -0.000005080 -0.000282271 3 6 -0.000099850 0.000008077 -0.000105697 4 6 0.000028654 -0.000005179 0.000061266 5 6 0.000028662 0.000005179 0.000061274 6 6 -0.000099824 -0.000008085 -0.000105675 7 6 -0.000324379 -0.000008206 -0.000432388 8 6 -0.000324426 0.000008181 -0.000432432 9 1 -0.000008950 0.000000859 -0.000010304 10 1 0.000013804 0.000001202 0.000014341 11 1 0.000013804 -0.000001202 0.000014339 12 1 -0.000008947 -0.000000859 -0.000010303 13 1 -0.000034941 -0.000000691 -0.000044427 14 1 -0.000034945 0.000000688 -0.000044430 15 16 0.000558759 -0.000000316 0.000960876 16 8 0.000757263 0.000000198 0.000569818 17 8 0.000019593 0.000000176 0.000145649 18 1 -0.000027681 -0.000000660 -0.000038689 19 1 -0.000027688 0.000000658 -0.000038696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960876 RMS 0.000231504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120246 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.28208 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836614 0.744162 -0.880638 2 6 0 -0.836611 -0.744185 -0.880636 3 6 0 -1.915107 -1.416543 -0.135729 4 6 0 -2.871315 -0.729162 0.517550 5 6 0 -2.871322 0.729135 0.517542 6 6 0 -1.915119 1.416518 -0.135742 7 6 0 0.096057 1.471208 -1.518910 8 6 0 0.096059 -1.471229 -1.518913 9 1 0 -1.901561 -2.506704 -0.142378 10 1 0 -3.668729 -1.229088 1.065875 11 1 0 -3.668742 1.229059 1.065860 12 1 0 -1.901584 2.506680 -0.142403 13 1 0 0.905603 1.044688 -2.094983 14 1 0 0.905598 -1.044706 -2.094994 15 16 0 2.016243 -0.000023 0.706422 16 8 0 1.679715 0.000104 2.069770 17 8 0 3.157716 0.000019 -0.114508 18 1 0 0.105342 2.551415 -1.524543 19 1 0 0.105348 -2.551435 -1.524542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.144824 2.776691 4.225250 4.923107 4.603262 14 H 2.776691 2.144824 3.454469 4.603262 4.923107 15 S 3.348338 3.348328 4.262775 4.945254 4.945264 16 O 3.948474 3.948513 4.449029 4.863445 4.863419 17 O 4.134656 4.134663 5.266938 6.105770 6.105768 18 H 2.137301 3.487530 4.664301 4.877788 4.043679 19 H 3.487530 2.137301 2.701670 4.043679 4.877788 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659303 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090266 2.637716 4.659303 5.013384 4.305658 13 H 3.454469 1.081269 2.705006 4.930033 6.007129 14 H 4.225250 2.705005 1.081269 3.718909 5.563232 15 S 4.262797 3.286904 3.286894 4.727906 5.827410 16 O 4.448971 4.189361 4.189443 4.899309 5.578940 17 O 5.266933 3.675663 3.675686 5.646302 7.035934 18 H 2.701670 1.080261 4.022658 5.614500 5.936840 19 H 4.664301 4.022658 1.080261 2.437225 4.764717 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007128 4.930032 2.089394 0.000000 15 S 5.827426 4.727941 3.189485 3.189487 0.000000 16 O 5.578903 4.899217 4.362977 4.363042 1.404267 17 O 7.035932 5.646295 3.175788 3.175817 1.406019 18 H 4.764716 2.437224 1.798901 3.727990 3.890833 19 H 5.936841 5.614500 3.727990 1.798901 3.890812 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 4.680483 4.220759 0.000000 19 H 4.680605 4.220789 5.102850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351827 0.6015171 0.5910885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8058929762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350481333E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 -0.000207024 0.000005007 -0.000270962 2 6 -0.000207035 -0.000005028 -0.000270978 3 6 -0.000096721 0.000007854 -0.000102359 4 6 0.000025900 -0.000004990 0.000055306 5 6 0.000025910 0.000004989 0.000055317 6 6 -0.000096697 -0.000007863 -0.000102341 7 6 -0.000313189 -0.000007889 -0.000413979 8 6 -0.000313240 0.000007866 -0.000414029 9 1 -0.000008622 0.000000832 -0.000009896 10 1 0.000013104 0.000001163 0.000013290 11 1 0.000013107 -0.000001162 0.000013293 12 1 -0.000008618 -0.000000833 -0.000009892 13 1 -0.000033952 -0.000000572 -0.000042546 14 1 -0.000033957 0.000000570 -0.000042552 15 16 0.000542139 -0.000000340 0.000930169 16 8 0.000739482 0.000000211 0.000547881 17 8 0.000012776 0.000000185 0.000138089 18 1 -0.000026679 -0.000000612 -0.000036903 19 1 -0.000026685 0.000000610 -0.000036908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930169 RMS 0.000223824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292486 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52637 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842038 0.744151 -0.887696 2 6 0 -0.842035 -0.744174 -0.887694 3 6 0 -1.917545 -1.416534 -0.138468 4 6 0 -2.870835 -0.729164 0.519071 5 6 0 -2.870842 0.729137 0.519063 6 6 0 -1.917557 1.416510 -0.138481 7 6 0 0.087980 1.471140 -1.529843 8 6 0 0.087980 -1.471161 -1.529848 9 1 0 -1.904228 -2.506693 -0.145475 10 1 0 -3.665910 -1.229081 1.070780 11 1 0 -3.665922 1.229052 1.070765 12 1 0 -1.904250 2.506668 -0.145499 13 1 0 0.895720 1.044301 -2.108190 14 1 0 0.895712 -1.044319 -2.108203 15 16 0 2.021511 -0.000027 0.715433 16 8 0 1.694144 0.000109 2.081043 17 8 0 3.158213 0.000023 -0.112088 18 1 0 0.097133 2.551318 -1.535997 19 1 0 0.097137 -2.551338 -1.535998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781100 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.144643 2.776336 4.224923 4.922866 4.603126 14 H 2.776335 2.144643 3.454391 4.603126 4.922865 15 S 3.365076 3.365065 4.272214 4.950278 4.950289 16 O 3.974824 3.974866 4.469609 4.879613 4.879586 17 O 4.142138 4.142147 5.269787 6.105694 6.105691 18 H 2.137331 3.487492 4.664318 4.877878 4.043821 19 H 3.487491 2.137331 2.701817 4.043821 4.877878 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305647 13 H 3.454391 1.081259 2.704528 4.929657 6.006877 14 H 4.224922 2.704527 1.081259 3.718939 5.563134 15 S 4.272237 3.308193 3.308181 4.736662 5.829545 16 O 4.469548 4.216894 4.216981 4.918305 5.591217 17 O 5.269780 3.687893 3.687921 5.649164 7.034097 18 H 2.701817 1.080234 4.022494 5.614488 5.936934 19 H 4.664318 4.022493 1.080234 2.437419 4.764891 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563135 3.718939 0.000000 14 H 6.006877 4.929656 2.088620 0.000000 15 S 5.829562 4.736700 3.214167 3.214169 0.000000 16 O 5.591178 4.918208 4.390614 4.390683 1.404301 17 O 7.034094 5.649152 3.192776 3.192810 1.406016 18 H 4.764890 2.437419 1.798957 3.727432 3.909159 19 H 5.936934 5.614488 3.727433 1.798957 3.909136 16 17 18 19 16 O 0.000000 17 O 2.636915 0.000000 18 H 4.705538 4.231647 0.000000 19 H 4.705666 4.231684 5.102656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264200 0.5998088 0.5881309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5206878180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338824870E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199907 0.000004952 -0.000260247 2 6 -0.000199925 -0.000004972 -0.000260273 3 6 -0.000093767 0.000007652 -0.000099240 4 6 0.000023475 -0.000004841 0.000049888 5 6 0.000023482 0.000004841 0.000049895 6 6 -0.000093740 -0.000007660 -0.000099216 7 6 -0.000302307 -0.000007615 -0.000396396 8 6 -0.000302359 0.000007591 -0.000396447 9 1 -0.000008322 0.000000808 -0.000009527 10 1 0.000012468 0.000001127 0.000012326 11 1 0.000012468 -0.000001127 0.000012325 12 1 -0.000008319 -0.000000809 -0.000009526 13 1 -0.000032963 -0.000000477 -0.000040729 14 1 -0.000032967 0.000000474 -0.000040732 15 16 0.000525675 -0.000000364 0.000900535 16 8 0.000722170 0.000000225 0.000526606 17 8 0.000006247 0.000000195 0.000131188 18 1 -0.000025701 -0.000000574 -0.000035211 19 1 -0.000025709 0.000000574 -0.000035219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900535 RMS 0.000216423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492216 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.77066 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847465 0.744140 -0.894716 2 6 0 -0.847462 -0.744163 -0.894714 3 6 0 -1.919997 -1.416525 -0.141220 4 6 0 -2.870395 -0.729165 0.520501 5 6 0 -2.870402 0.729138 0.520493 6 6 0 -1.920009 1.416500 -0.141232 7 6 0 0.079910 1.471075 -1.540687 8 6 0 0.079908 -1.471097 -1.540693 9 1 0 -1.906900 -2.506682 -0.148566 10 1 0 -3.663150 -1.229074 1.075536 11 1 0 -3.663162 1.229046 1.075521 12 1 0 -1.906920 2.506657 -0.148588 13 1 0 0.885819 1.043937 -2.121344 14 1 0 0.885810 -1.043956 -2.121358 15 16 0 2.026794 -0.000031 0.724461 16 8 0 1.708732 0.000113 2.092305 17 8 0 3.158608 0.000027 -0.109734 18 1 0 0.088943 2.551225 -1.547318 19 1 0 0.088945 -2.551246 -1.547323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781054 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129681 13 H 2.144473 2.776002 4.224615 4.922639 4.602998 14 H 2.776001 2.144473 3.454318 4.602998 4.922639 15 S 3.381846 3.381835 4.281708 4.955370 4.955382 16 O 4.001251 4.001295 4.490342 4.896000 4.895971 17 O 4.149521 4.149532 5.272556 6.105555 6.105551 18 H 2.137360 3.487453 4.664332 4.877962 4.043954 19 H 3.487453 2.137360 2.701956 4.043954 4.877963 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704079 4.929303 6.006641 14 H 4.224614 2.704078 1.081249 3.718966 5.563042 15 S 4.281732 3.329475 3.329462 4.745463 5.831746 16 O 4.490278 4.244457 4.244549 4.937440 5.603734 17 O 5.272546 3.699999 3.700032 5.651944 7.032207 18 H 2.701956 1.080208 4.022337 5.614474 5.937021 19 H 4.664333 4.022337 1.080208 2.437602 4.765054 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006640 4.929302 2.087893 0.000000 15 S 5.831764 4.745504 3.238873 3.238875 0.000000 16 O 5.603693 4.937338 4.418325 4.418398 1.404336 17 O 7.032202 5.651927 3.209657 3.209695 1.406017 18 H 4.765054 2.437602 1.799009 3.726908 3.927487 19 H 5.937022 5.614474 3.726909 1.799009 3.927462 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 4.730618 4.242418 0.000000 19 H 4.730754 4.242462 5.102471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178408 0.5980759 0.5851828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2375890824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292965872E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-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 -0.000192984 0.000004885 -0.000249931 2 6 -0.000193000 -0.000004906 -0.000249950 3 6 -0.000090931 0.000007456 -0.000096286 4 6 0.000021291 -0.000004677 0.000044896 5 6 0.000021301 0.000004675 0.000044908 6 6 -0.000090908 -0.000007462 -0.000096265 7 6 -0.000291593 -0.000007379 -0.000379423 8 6 -0.000291649 0.000007358 -0.000379479 9 1 -0.000008040 0.000000788 -0.000009188 10 1 0.000011878 0.000001094 0.000011425 11 1 0.000011880 -0.000001093 0.000011428 12 1 -0.000008036 -0.000000788 -0.000009185 13 1 -0.000031958 -0.000000392 -0.000038950 14 1 -0.000031964 0.000000390 -0.000038956 15 16 0.000509273 -0.000000399 0.000871673 16 8 0.000705102 0.000000244 0.000505730 17 8 -0.000000144 0.000000209 0.000124772 18 1 -0.000024755 -0.000000542 -0.000033607 19 1 -0.000024762 0.000000541 -0.000033613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871673 RMS 0.000209213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717870 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01495 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852895 0.744128 -0.901699 2 6 0 -0.852893 -0.744152 -0.901698 3 6 0 -1.922463 -1.416516 -0.143986 4 6 0 -2.869994 -0.729166 0.521842 5 6 0 -2.870001 0.729140 0.521835 6 6 0 -1.922474 1.416491 -0.143998 7 6 0 0.071851 1.471012 -1.551440 8 6 0 0.071848 -1.471034 -1.551448 9 1 0 -1.909579 -2.506670 -0.151656 10 1 0 -3.660447 -1.229067 1.080148 11 1 0 -3.660459 1.229039 1.080134 12 1 0 -1.909598 2.506645 -0.151678 13 1 0 0.875910 1.043593 -2.134434 14 1 0 0.875899 -1.043613 -2.134450 15 16 0 2.032086 -0.000035 0.733506 16 8 0 1.723481 0.000119 2.103554 17 8 0 3.158895 0.000031 -0.107444 18 1 0 0.080774 2.551136 -1.558513 19 1 0 0.080774 -2.551158 -1.558519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.144314 2.775685 4.224324 4.922426 4.602878 14 H 2.775685 2.144313 3.454249 4.602878 4.922425 15 S 3.398645 3.398633 4.291255 4.960527 4.960540 16 O 4.027755 4.027801 4.511231 4.912605 4.912574 17 O 4.156799 4.156812 5.275238 6.105345 6.105339 18 H 2.137386 3.487414 4.664344 4.878042 4.044080 19 H 3.487414 2.137386 2.702087 4.044081 4.878042 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454249 1.081240 2.703653 4.928968 6.006418 14 H 4.224323 2.703653 1.081240 3.718991 5.562955 15 S 4.291282 3.350744 3.350729 4.754309 5.834005 16 O 4.511163 4.272048 4.272145 4.956722 5.616488 17 O 5.275225 3.711974 3.712013 5.654638 7.030254 18 H 2.702087 1.080184 4.022187 5.614459 5.937103 19 H 4.664344 4.022186 1.080183 2.437775 4.765209 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006417 4.928967 2.087207 0.000000 15 S 5.834024 4.754353 3.263585 3.263586 0.000000 16 O 5.616444 4.956612 4.446095 4.446173 1.404375 17 O 7.030248 5.654616 3.226411 3.226455 1.406021 18 H 4.765209 2.437774 1.799058 3.726413 3.945814 19 H 5.937104 5.614459 3.726413 1.799059 3.945786 16 17 18 19 16 O 0.000000 17 O 2.636081 0.000000 18 H 4.755724 4.253065 0.000000 19 H 4.755868 4.253118 5.102294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094444 0.5963193 0.5822453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9566705900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213694602E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186173 0.000004800 -0.000239890 2 6 -0.000186190 -0.000004817 -0.000239920 3 6 -0.000088178 0.000007265 -0.000093428 4 6 0.000019297 -0.000004537 0.000040251 5 6 0.000019306 0.000004535 0.000040260 6 6 -0.000088150 -0.000007275 -0.000093407 7 6 -0.000280954 -0.000007154 -0.000362886 8 6 -0.000281014 0.000007135 -0.000362944 9 1 -0.000007770 0.000000767 -0.000008871 10 1 0.000011324 0.000001065 0.000010579 11 1 0.000011323 -0.000001065 0.000010578 12 1 -0.000007767 -0.000000768 -0.000008870 13 1 -0.000030932 -0.000000323 -0.000037204 14 1 -0.000030936 0.000000321 -0.000037209 15 16 0.000492778 -0.000000424 0.000843262 16 8 0.000688088 0.000000258 0.000485162 17 8 -0.000006416 0.000000219 0.000118657 18 1 -0.000023814 -0.000000517 -0.000032056 19 1 -0.000023822 0.000000514 -0.000032065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843262 RMS 0.000202119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962470 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25925 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858327 0.744115 -0.908645 2 6 0 -0.858326 -0.744140 -0.908644 3 6 0 -1.924944 -1.416507 -0.146770 4 6 0 -2.869631 -0.729167 0.523098 5 6 0 -2.869637 0.729141 0.523090 6 6 0 -1.924954 1.416481 -0.146781 7 6 0 0.063807 1.470951 -1.562101 8 6 0 0.063802 -1.470974 -1.562111 9 1 0 -1.912267 -2.506659 -0.154752 10 1 0 -3.657798 -1.229061 1.084621 11 1 0 -3.657810 1.229033 1.084607 12 1 0 -1.912285 2.506633 -0.154772 13 1 0 0.866002 1.043267 -2.147448 14 1 0 0.865990 -1.043287 -2.147466 15 16 0 2.037385 -0.000040 0.742569 16 8 0 1.738396 0.000125 2.114790 17 8 0 3.159066 0.000036 -0.105220 18 1 0 0.072630 2.551050 -1.569581 19 1 0 0.072627 -2.551073 -1.569591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144163 2.775385 4.224047 4.922224 4.602765 14 H 2.775384 2.144163 3.454184 4.602765 4.922223 15 S 3.415468 3.415455 4.300855 4.965742 4.965757 16 O 4.054337 4.054386 4.532279 4.929428 4.929395 17 O 4.163964 4.163980 5.277829 6.105056 6.105049 18 H 2.137412 3.487376 4.664354 4.878117 4.044201 19 H 3.487376 2.137412 2.702212 4.044201 4.878117 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454184 1.081232 2.703248 4.928649 6.006206 14 H 4.224046 2.703247 1.081232 3.719016 5.562873 15 S 4.300884 3.371992 3.371976 4.763200 5.836318 16 O 4.532207 4.299663 4.299767 4.976155 5.629481 17 O 5.277812 3.723805 3.723851 5.657243 7.028232 18 H 2.702211 1.080161 4.022041 5.614443 5.937181 19 H 4.664354 4.022040 1.080160 2.437939 4.765357 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562874 3.719016 0.000000 14 H 6.006205 4.928648 2.086554 0.000000 15 S 5.836339 4.763248 3.288286 3.288287 0.000000 16 O 5.629434 4.976039 4.473912 4.473994 1.404416 17 O 7.028223 5.657215 3.243019 3.243069 1.406028 18 H 4.765357 2.437938 1.799105 3.725940 3.964135 19 H 5.937181 5.614443 3.725941 1.799105 3.964104 16 17 18 19 16 O 0.000000 17 O 2.635668 0.000000 18 H 4.780856 4.263580 0.000000 19 H 4.781010 4.263642 5.102122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012304 0.5945398 0.5793193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6780025014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101487708E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 -0.000179398 0.000004729 -0.000230043 2 6 -0.000179415 -0.000004750 -0.000230062 3 6 -0.000085462 0.000007091 -0.000090621 4 6 0.000017437 -0.000004427 0.000035864 5 6 0.000017446 0.000004425 0.000035875 6 6 -0.000085439 -0.000007097 -0.000090598 7 6 -0.000270311 -0.000006947 -0.000346633 8 6 -0.000270376 0.000006928 -0.000346701 9 1 -0.000007514 0.000000748 -0.000008570 10 1 0.000010791 0.000001036 0.000009769 11 1 0.000010793 -0.000001036 0.000009771 12 1 -0.000007510 -0.000000748 -0.000008566 13 1 -0.000029879 -0.000000262 -0.000035478 14 1 -0.000029886 0.000000260 -0.000035485 15 16 0.000476175 -0.000000453 0.000815134 16 8 0.000670989 0.000000273 0.000464707 17 8 -0.000012681 0.000000231 0.000112740 18 1 -0.000022875 -0.000000494 -0.000030548 19 1 -0.000022883 0.000000493 -0.000030556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815134 RMS 0.000195088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242803 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.50354 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863760 0.744103 -0.915554 2 6 0 -0.863760 -0.744127 -0.915555 3 6 0 -1.927440 -1.416497 -0.149573 4 6 0 -2.869305 -0.729168 0.524267 5 6 0 -2.869310 0.729141 0.524260 6 6 0 -1.927449 1.416471 -0.149583 7 6 0 0.055782 1.470891 -1.572668 8 6 0 0.055776 -1.470915 -1.572679 9 1 0 -1.914967 -2.506647 -0.157857 10 1 0 -3.655204 -1.229054 1.088957 11 1 0 -3.655215 1.229027 1.088943 12 1 0 -1.914984 2.506621 -0.157876 13 1 0 0.856105 1.042955 -2.160375 14 1 0 0.856091 -1.042976 -2.160395 15 16 0 2.042688 -0.000046 0.751650 16 8 0 1.753481 0.000132 2.126010 17 8 0 3.159114 0.000042 -0.103063 18 1 0 0.064514 2.550966 -1.580525 19 1 0 0.064508 -2.550990 -1.580538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.144021 2.775099 4.223783 4.922032 4.602658 14 H 2.775098 2.144021 3.454123 4.602658 4.922031 15 S 3.432312 3.432297 4.310505 4.971015 4.971031 16 O 4.081000 4.081052 4.553493 4.946474 4.946439 17 O 4.171005 4.171024 5.280320 6.104680 6.104672 18 H 2.137437 3.487337 4.664362 4.878189 4.044316 19 H 3.487337 2.137437 2.702331 4.044317 4.878189 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134071 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702860 4.928345 6.006005 14 H 4.223782 2.702859 1.081224 3.719040 5.562796 15 S 4.310537 3.393214 3.393197 4.772136 5.838683 16 O 4.553415 4.327301 4.327411 4.995748 5.642717 17 O 5.280299 3.735479 3.735532 5.659752 7.026132 18 H 2.702330 1.080139 4.021898 5.614426 5.937255 19 H 4.664362 4.021898 1.080139 2.438096 4.765499 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562796 3.719039 0.000000 14 H 6.006004 4.928344 2.085931 0.000000 15 S 5.838706 4.772188 3.312961 3.312963 0.000000 16 O 5.642667 4.995624 4.501762 4.501850 1.404460 17 O 7.026121 5.659719 3.259455 3.259512 1.406037 18 H 4.765498 2.438095 1.799150 3.725489 3.982446 19 H 5.937255 5.614426 3.725489 1.799150 3.982413 16 17 18 19 16 O 0.000000 17 O 2.635255 0.000000 18 H 4.806014 4.273952 0.000000 19 H 4.806178 4.274024 5.101956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931989 0.5927381 0.5764055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4016566237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956586262E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 -0.000172620 0.000004631 -0.000220282 2 6 -0.000172632 -0.000004650 -0.000220304 3 6 -0.000082764 0.000006912 -0.000087834 4 6 0.000015660 -0.000004310 0.000031692 5 6 0.000015670 0.000004310 0.000031703 6 6 -0.000082737 -0.000006920 -0.000087810 7 6 -0.000259588 -0.000006735 -0.000330563 8 6 -0.000259667 0.000006716 -0.000330645 9 1 -0.000007265 0.000000729 -0.000008283 10 1 0.000010272 0.000001010 0.000008991 11 1 0.000010275 -0.000001009 0.000008992 12 1 -0.000007259 -0.000000730 -0.000008278 13 1 -0.000028795 -0.000000212 -0.000033767 14 1 -0.000028802 0.000000208 -0.000033774 15 16 0.000459425 -0.000000478 0.000787125 16 8 0.000653699 0.000000286 0.000444268 17 8 -0.000018981 0.000000242 0.000106938 18 1 -0.000021939 -0.000000474 -0.000029078 19 1 -0.000021952 0.000000473 -0.000029091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787125 RMS 0.000188079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553263 at pt 143 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74783 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869191 0.744090 -0.922426 2 6 0 -0.869192 -0.744115 -0.922427 3 6 0 -1.929952 -1.416488 -0.152397 4 6 0 -2.869017 -0.729169 0.525350 5 6 0 -2.869022 0.729142 0.525344 6 6 0 -1.929960 1.416461 -0.152407 7 6 0 0.047782 1.470832 -1.583136 8 6 0 0.047772 -1.470857 -1.583151 9 1 0 -1.917681 -2.506635 -0.160975 10 1 0 -3.652667 -1.229048 1.093154 11 1 0 -3.652678 1.229021 1.093141 12 1 0 -1.917696 2.506609 -0.160992 13 1 0 0.846229 1.042655 -2.173202 14 1 0 0.846212 -1.042678 -2.173226 15 16 0 2.047992 -0.000052 0.760749 16 8 0 1.768744 0.000139 2.137215 17 8 0 3.159028 0.000048 -0.100979 18 1 0 0.056430 2.550885 -1.591345 19 1 0 0.056420 -2.550909 -1.591363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143886 2.774825 4.223531 4.921849 4.602557 14 H 2.774824 2.143886 3.454066 4.602557 4.921848 15 S 3.449172 3.449156 4.320205 4.976345 4.976362 16 O 4.107745 4.107801 4.574878 4.963751 4.963714 17 O 4.177909 4.177931 5.282702 6.104210 6.104199 18 H 2.137460 3.487298 4.664368 4.878257 4.044427 19 H 3.487298 2.137460 2.702445 4.044427 4.878257 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 3.454066 1.081218 2.702487 4.928054 6.005812 14 H 4.223530 2.702486 1.081218 3.719063 5.562723 15 S 4.320240 3.414402 3.414383 4.781119 5.841100 16 O 4.574795 4.354958 4.355076 5.015508 5.656206 17 O 5.282677 3.746979 3.747039 5.662158 7.023946 18 H 2.702445 1.080118 4.021759 5.614408 5.937325 19 H 4.664368 4.021759 1.080118 2.438247 4.765635 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562723 3.719063 0.000000 14 H 6.005811 4.928053 2.085333 0.000000 15 S 5.841125 4.781176 3.337595 3.337597 0.000000 16 O 5.656152 5.015376 4.529632 4.529728 1.404506 17 O 7.023933 5.662118 3.275695 3.275760 1.406050 18 H 4.765634 2.438246 1.799193 3.725054 4.000743 19 H 5.937325 5.614408 3.725055 1.799193 4.000707 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.831199 4.284165 0.000000 19 H 4.831375 4.284250 5.101793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853502 0.5909146 0.5735050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1277061334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779064800E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 -0.000165773 0.000004538 -0.000210551 2 6 -0.000165794 -0.000004560 -0.000210586 3 6 -0.000080082 0.000006734 -0.000085067 4 6 0.000013936 -0.000004201 0.000027696 5 6 0.000013947 0.000004201 0.000027709 6 6 -0.000080051 -0.000006740 -0.000085041 7 6 -0.000248778 -0.000006524 -0.000314632 8 6 -0.000248862 0.000006506 -0.000314716 9 1 -0.000007013 0.000000711 -0.000007992 10 1 0.000009760 0.000000981 0.000008238 11 1 0.000009761 -0.000000981 0.000008240 12 1 -0.000007008 -0.000000711 -0.000007988 13 1 -0.000027681 -0.000000164 -0.000032067 14 1 -0.000027689 0.000000162 -0.000032074 15 16 0.000442516 -0.000000509 0.000759106 16 8 0.000636157 0.000000304 0.000423761 17 8 -0.000025342 0.000000255 0.000101221 18 1 -0.000020996 -0.000000456 -0.000027623 19 1 -0.000021007 0.000000455 -0.000027634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759106 RMS 0.000181066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006904483 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.99212 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874619 0.744076 -0.929258 2 6 0 -0.874620 -0.744102 -0.929260 3 6 0 -1.932482 -1.416478 -0.155244 4 6 0 -2.868770 -0.729169 0.526345 5 6 0 -2.868775 0.729142 0.526339 6 6 0 -1.932489 1.416452 -0.155252 7 6 0 0.039810 1.470774 -1.593502 8 6 0 0.039798 -1.470799 -1.593520 9 1 0 -1.920411 -2.506623 -0.164109 10 1 0 -3.650190 -1.229042 1.097210 11 1 0 -3.650200 1.229014 1.097198 12 1 0 -1.920424 2.506596 -0.164125 13 1 0 0.836383 1.042367 -2.185919 14 1 0 0.836363 -1.042391 -2.185947 15 16 0 2.053296 -0.000058 0.769868 16 8 0 1.784193 0.000147 2.148403 17 8 0 3.158797 0.000054 -0.098974 18 1 0 0.048383 2.550805 -1.602039 19 1 0 0.048369 -2.550829 -1.602061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441843 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129661 13 H 2.143759 2.774562 4.223289 4.921674 4.602461 14 H 2.774561 2.143758 3.454012 4.602461 4.921673 15 S 3.466042 3.466025 4.329954 4.981731 4.981749 16 O 4.134574 4.134634 4.596443 4.981269 4.981228 17 O 4.184660 4.184685 5.284964 6.103634 6.103622 18 H 2.137483 3.487259 4.664373 4.878322 4.044534 19 H 3.487259 2.137483 2.702555 4.044534 4.878322 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658896 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 3.454012 1.081212 2.702127 4.927774 6.005628 14 H 4.223288 2.702126 1.081212 3.719087 5.562653 15 S 4.329992 3.435548 3.435528 4.790149 5.843570 16 O 4.596354 4.382632 4.382759 5.035443 5.669958 17 O 5.284935 3.758285 3.758354 5.664452 7.021669 18 H 2.702555 1.080098 4.021622 5.614389 5.937392 19 H 4.664373 4.021622 1.080098 2.438392 4.765766 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562654 3.719087 0.000000 14 H 6.005628 4.927773 2.084758 0.000000 15 S 5.843597 4.790210 3.362173 3.362175 0.000000 16 O 5.669901 5.035301 4.557512 4.557614 1.404555 17 O 7.021652 5.664404 3.291711 3.291784 1.406064 18 H 4.765765 2.438391 1.799234 3.724636 4.019020 19 H 5.937392 5.614389 3.724637 1.799235 4.018982 16 17 18 19 16 O 0.000000 17 O 2.634433 0.000000 18 H 4.856409 4.294206 0.000000 19 H 4.856598 4.294303 5.101634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776851 0.5890699 0.5706183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8562261219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126568892132E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 -0.000158860 0.000004435 -0.000200831 2 6 -0.000158886 -0.000004456 -0.000200871 3 6 -0.000077386 0.000006552 -0.000082282 4 6 0.000012230 -0.000004094 0.000023846 5 6 0.000012242 0.000004092 0.000023862 6 6 -0.000077353 -0.000006558 -0.000082254 7 6 -0.000237848 -0.000006303 -0.000298779 8 6 -0.000237929 0.000006287 -0.000298860 9 1 -0.000006763 0.000000692 -0.000007705 10 1 0.000009247 0.000000952 0.000007505 11 1 0.000009248 -0.000000954 0.000007507 12 1 -0.000006761 -0.000000693 -0.000007703 13 1 -0.000026536 -0.000000120 -0.000030375 14 1 -0.000026544 0.000000120 -0.000030383 15 16 0.000425470 -0.000000539 0.000731020 16 8 0.000618309 0.000000323 0.000403134 17 8 -0.000031777 0.000000264 0.000095552 18 1 -0.000020047 -0.000000439 -0.000026186 19 1 -0.000020054 0.000000438 -0.000026196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731020 RMS 0.000174035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302137 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23641 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880040 0.744063 -0.936048 2 6 0 -0.880042 -0.744089 -0.936052 3 6 0 -1.935030 -1.416468 -0.158115 4 6 0 -2.868567 -0.729169 0.527249 5 6 0 -2.868571 0.729142 0.527243 6 6 0 -1.935036 1.416442 -0.158122 7 6 0 0.031873 1.470717 -1.603761 8 6 0 0.031859 -1.470742 -1.603781 9 1 0 -1.923157 -2.506611 -0.167260 10 1 0 -3.647778 -1.229036 1.101121 11 1 0 -3.647787 1.229008 1.101109 12 1 0 -1.923169 2.506584 -0.167275 13 1 0 0.826578 1.042090 -2.198514 14 1 0 0.826555 -1.042114 -2.198544 15 16 0 2.058597 -0.000066 0.779007 16 8 0 1.799837 0.000155 2.159573 17 8 0 3.158407 0.000061 -0.097055 18 1 0 0.040376 2.550727 -1.612604 19 1 0 0.040359 -2.550752 -1.612631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218204 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499429 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184253 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.143637 2.774310 4.223057 4.921507 4.602370 14 H 2.774308 2.143637 3.453961 4.602370 4.921506 15 S 3.482920 3.482901 4.339753 4.987176 4.987196 16 O 4.161491 4.161555 4.618196 4.999039 4.998996 17 O 4.191240 4.191270 5.287096 6.102945 6.102931 18 H 2.137505 3.487220 4.664376 4.878385 4.044638 19 H 3.487220 2.137505 2.702661 4.044638 4.878385 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305175 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453961 1.081207 2.701779 4.927505 6.005452 14 H 4.223056 2.701778 1.081207 3.719110 5.562588 15 S 4.339795 3.456645 3.456623 4.799225 5.846097 16 O 4.618101 4.410320 4.410456 5.055562 5.683989 17 O 5.287062 3.769377 3.769455 5.666624 7.019291 18 H 2.702661 1.080080 4.021488 5.614369 5.937456 19 H 4.664376 4.021487 1.080079 2.438532 4.765893 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562588 3.719110 0.000000 14 H 6.005451 4.927503 2.084203 0.000000 15 S 5.846127 4.799292 3.386679 3.386681 0.000000 16 O 5.683928 5.055410 4.585387 4.585497 1.404606 17 O 7.019272 5.666568 3.307473 3.307555 1.406082 18 H 4.765892 2.438531 1.799274 3.724232 4.037272 19 H 5.937457 5.614369 3.724233 1.799274 4.037229 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 4.881642 4.304056 0.000000 19 H 4.881845 4.304165 5.101479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702050 0.5872044 0.5677464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5872962144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325984096E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 -0.000151881 0.000004323 -0.000191115 2 6 -0.000151903 -0.000004343 -0.000191153 3 6 -0.000074659 0.000006360 -0.000079447 4 6 0.000010513 -0.000003975 0.000020115 5 6 0.000010521 0.000003970 0.000020128 6 6 -0.000074628 -0.000006366 -0.000079417 7 6 -0.000226777 -0.000006076 -0.000282966 8 6 -0.000226859 0.000006063 -0.000283051 9 1 -0.000006519 0.000000673 -0.000007425 10 1 0.000008729 0.000000926 0.000006791 11 1 0.000008731 -0.000000925 0.000006792 12 1 -0.000006514 -0.000000673 -0.000007421 13 1 -0.000025362 -0.000000083 -0.000028692 14 1 -0.000025370 0.000000081 -0.000028700 15 16 0.000408335 -0.000000574 0.000702831 16 8 0.000600135 0.000000344 0.000382360 17 8 -0.000038294 0.000000278 0.000089925 18 1 -0.000019093 -0.000000422 -0.000024771 19 1 -0.000019104 0.000000421 -0.000024781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702831 RMS 0.000166978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007753840 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.48071 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885451 0.744049 -0.942793 2 6 0 -0.885454 -0.744076 -0.942798 3 6 0 -1.937598 -1.416459 -0.161012 4 6 0 -2.868412 -0.729169 0.528057 5 6 0 -2.868416 0.729142 0.528052 6 6 0 -1.937603 1.416432 -0.161018 7 6 0 0.023977 1.470660 -1.613905 8 6 0 0.023960 -1.470686 -1.613929 9 1 0 -1.925922 -2.506599 -0.170432 10 1 0 -3.645439 -1.229029 1.104879 11 1 0 -3.645447 1.229002 1.104868 12 1 0 -1.925932 2.506572 -0.170445 13 1 0 0.816825 1.041822 -2.210971 14 1 0 0.816799 -1.041846 -2.211006 15 16 0 2.063895 -0.000074 0.788169 16 8 0 1.815686 0.000165 2.170724 17 8 0 3.157844 0.000069 -0.095231 18 1 0 0.032417 2.550650 -1.623036 19 1 0 0.032395 -2.550676 -1.623068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.143522 2.774067 4.222834 4.921347 4.602284 14 H 2.774065 2.143521 3.453913 4.602283 4.921346 15 S 3.499798 3.499778 4.349602 4.992683 4.992705 16 O 4.188496 4.188565 4.640147 5.017077 5.017030 17 O 4.197630 4.197663 5.289084 6.102133 6.102117 18 H 2.137526 3.487181 4.664379 4.878445 4.044738 19 H 3.487181 2.137526 2.702764 4.044738 4.878445 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923059 4.658788 2.637960 0.000000 10 H 3.393768 5.305159 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458031 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 3.453913 1.081202 2.701442 4.927245 6.005283 14 H 4.222832 2.701441 1.081202 3.719134 5.562525 15 S 4.349647 3.477683 3.477659 4.808349 5.848686 16 O 4.640045 4.438017 4.438162 5.075876 5.698318 17 O 5.289044 3.780229 3.780317 5.668661 7.016808 18 H 2.702763 1.080062 4.021356 5.614349 5.937518 19 H 4.664379 4.021355 1.080062 2.438667 4.766015 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562526 3.719133 0.000000 14 H 6.005282 4.927244 2.083668 0.000000 15 S 5.848719 4.808423 3.411096 3.411098 0.000000 16 O 5.698252 5.075712 4.613245 4.613363 1.404659 17 O 7.016786 5.668596 3.322947 3.323039 1.406101 18 H 4.766015 2.438666 1.799313 3.723841 4.055491 19 H 5.937518 5.614349 3.723842 1.799313 4.055444 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 4.906897 4.313693 0.000000 19 H 4.907115 4.313817 5.101326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629119 0.5853184 0.5648898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3210031585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050245056E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144822 0.000004200 -0.000181385 2 6 -0.000144846 -0.000004220 -0.000181422 3 6 -0.000071920 0.000006160 -0.000076587 4 6 0.000008768 -0.000003855 0.000016499 5 6 0.000008780 0.000003851 0.000016514 6 6 -0.000071889 -0.000006168 -0.000076557 7 6 -0.000215583 -0.000005835 -0.000267206 8 6 -0.000215671 0.000005821 -0.000267297 9 1 -0.000006272 0.000000651 -0.000007140 10 1 0.000008204 0.000000895 0.000006094 11 1 0.000008206 -0.000000895 0.000006097 12 1 -0.000006266 -0.000000652 -0.000007136 13 1 -0.000024159 -0.000000047 -0.000027020 14 1 -0.000024169 0.000000047 -0.000027030 15 16 0.000391160 -0.000000610 0.000674533 16 8 0.000581636 0.000000361 0.000361424 17 8 -0.000044882 0.000000296 0.000084360 18 1 -0.000018133 -0.000000405 -0.000023364 19 1 -0.000018143 0.000000404 -0.000023375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674533 RMS 0.000159902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008270850 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72500 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890849 0.744035 -0.949489 2 6 0 -0.890853 -0.744063 -0.949495 3 6 0 -1.940188 -1.416450 -0.163935 4 6 0 -2.868310 -0.729169 0.528765 5 6 0 -2.868314 0.729142 0.528760 6 6 0 -1.940191 1.416422 -0.163940 7 6 0 0.016129 1.470604 -1.623927 8 6 0 0.016108 -1.470631 -1.623955 9 1 0 -1.928707 -2.506587 -0.173626 10 1 0 -3.643180 -1.229023 1.108476 11 1 0 -3.643188 1.228996 1.108466 12 1 0 -1.928715 2.506560 -0.173636 13 1 0 0.807136 1.041563 -2.223278 14 1 0 0.807106 -1.041588 -2.223317 15 16 0 2.069187 -0.000083 0.797354 16 8 0 1.831754 0.000176 2.181855 17 8 0 3.157092 0.000078 -0.093511 18 1 0 0.024511 2.550575 -1.633329 19 1 0 0.024484 -2.550602 -1.633366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875051 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962766 3.393759 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.143412 2.773833 4.222618 4.921193 4.602201 14 H 2.773831 2.143411 3.453867 4.602200 4.921192 15 S 3.516673 3.516650 4.359502 4.998258 4.998282 16 O 4.215592 4.215666 4.662307 5.035401 5.035350 17 O 4.203808 4.203846 5.290914 6.101189 6.101170 18 H 2.137547 3.487142 4.664381 4.878503 4.044835 19 H 3.487142 2.137547 2.702863 4.044835 4.878503 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658734 2.637985 0.000000 10 H 3.393758 5.305145 4.573287 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 3.453868 1.081199 2.701116 4.926994 6.005120 14 H 4.222617 2.701115 1.081198 3.719157 5.562466 15 S 4.359551 3.498652 3.498625 4.817522 5.851344 16 O 4.662197 4.465717 4.465874 5.096393 5.712966 17 O 5.290869 3.790814 3.790913 5.670550 7.014212 18 H 2.702862 1.080045 4.021226 5.614328 5.937577 19 H 4.664381 4.021226 1.080044 2.438798 4.766134 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562467 3.719157 0.000000 14 H 6.005119 4.926993 2.083151 0.000000 15 S 5.851381 4.817603 3.435406 3.435409 0.000000 16 O 5.712894 5.096217 4.641070 4.641198 1.404713 17 O 7.014186 5.670476 3.338097 3.338200 1.406121 18 H 4.766134 2.438797 1.799350 3.723463 4.073668 19 H 5.937577 5.614328 3.723464 1.799350 4.073617 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.932169 4.323094 0.000000 19 H 4.932404 4.323234 5.101177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558082 0.5834120 0.5620495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0574381378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128741613900E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 -0.000137690 0.000004070 -0.000171642 2 6 -0.000137715 -0.000004091 -0.000171683 3 6 -0.000069173 0.000005947 -0.000073695 4 6 0.000006992 -0.000003729 0.000012995 5 6 0.000007002 0.000003723 0.000013010 6 6 -0.000069139 -0.000005953 -0.000073660 7 6 -0.000204293 -0.000005581 -0.000251520 8 6 -0.000204386 0.000005571 -0.000251616 9 1 -0.000006023 0.000000630 -0.000006855 10 1 0.000007667 0.000000864 0.000005414 11 1 0.000007667 -0.000000864 0.000005415 12 1 -0.000006018 -0.000000631 -0.000006850 13 1 -0.000022932 -0.000000016 -0.000025359 14 1 -0.000022941 0.000000014 -0.000025367 15 16 0.000373997 -0.000000646 0.000646141 16 8 0.000562842 0.000000383 0.000340333 17 8 -0.000051516 0.000000310 0.000078890 18 1 -0.000017165 -0.000000388 -0.000021968 19 1 -0.000017177 0.000000387 -0.000021981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646141 RMS 0.000152816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008864775 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96929 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896231 0.744022 -0.956132 2 6 0 -0.896236 -0.744049 -0.956139 3 6 0 -1.942800 -1.416440 -0.166886 4 6 0 -2.868269 -0.729169 0.529366 5 6 0 -2.868272 0.729142 0.529362 6 6 0 -1.942802 1.416413 -0.166889 7 6 0 0.008337 1.470549 -1.633819 8 6 0 0.008313 -1.470577 -1.633851 9 1 0 -1.931514 -2.506575 -0.176843 10 1 0 -3.641014 -1.229017 1.111903 11 1 0 -3.641021 1.228990 1.111893 12 1 0 -1.931519 2.506548 -0.176851 13 1 0 0.797524 1.041312 -2.235419 14 1 0 0.797491 -1.041339 -2.235462 15 16 0 2.074473 -0.000093 0.806562 16 8 0 1.848053 0.000188 2.192964 17 8 0 3.156135 0.000088 -0.091907 18 1 0 0.016666 2.550502 -1.643475 19 1 0 0.016634 -2.550530 -1.643519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438193 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499355 3.923017 3.441817 2.129651 13 H 2.143307 2.773608 4.222411 4.921045 4.602122 14 H 2.773606 2.143306 3.453824 4.602121 4.921044 15 S 3.533536 3.533511 4.369453 5.003907 5.003933 16 O 4.242780 4.242860 4.684687 5.054030 5.053976 17 O 4.209749 4.209792 5.292571 6.100102 6.100080 18 H 2.137567 3.487104 4.664382 4.878559 4.044928 19 H 3.487104 2.137567 2.702959 4.044929 4.878559 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923016 4.658682 2.638009 0.000000 10 H 3.393748 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 3.453825 1.081196 2.700801 4.926753 6.004963 14 H 4.222409 2.700800 1.081195 3.719180 5.562409 15 S 4.369508 3.519541 3.519511 4.826745 5.854082 16 O 4.684569 4.493416 4.493585 5.117126 5.727958 17 O 5.292519 3.801103 3.801215 5.672279 7.011497 18 H 2.702958 1.080028 4.021100 5.614307 5.937634 19 H 4.664382 4.021099 1.080028 2.438924 4.766249 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562410 3.719179 0.000000 14 H 6.004962 4.926751 2.082651 0.000000 15 S 5.854122 4.826833 3.459591 3.459594 0.000000 16 O 5.727880 5.116936 4.668846 4.668984 1.404768 17 O 7.011467 5.672194 3.352885 3.352999 1.406144 18 H 4.766248 2.438923 1.799386 3.723098 4.091795 19 H 5.937634 5.614307 3.723099 1.799387 4.091739 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.957454 4.332233 0.000000 19 H 4.957707 4.332392 5.101032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488972 0.5814853 0.5592260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7967027119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400084776E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-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 -0.000130515 0.000003928 -0.000161908 2 6 -0.000130535 -0.000003949 -0.000161948 3 6 -0.000066413 0.000005722 -0.000070768 4 6 0.000005165 -0.000003599 0.000009596 5 6 0.000005177 0.000003594 0.000009612 6 6 -0.000066376 -0.000005729 -0.000070731 7 6 -0.000192917 -0.000005317 -0.000235923 8 6 -0.000193022 0.000005306 -0.000236029 9 1 -0.000005776 0.000000607 -0.000006568 10 1 0.000007117 0.000000828 0.000004753 11 1 0.000007119 -0.000000829 0.000004754 12 1 -0.000005770 -0.000000608 -0.000006562 13 1 -0.000021685 0.000000014 -0.000023713 14 1 -0.000021695 -0.000000015 -0.000023724 15 16 0.000356912 -0.000000687 0.000617688 16 8 0.000543791 0.000000407 0.000319101 17 8 -0.000058172 0.000000327 0.000073564 18 1 -0.000016196 -0.000000370 -0.000020590 19 1 -0.000016210 0.000000369 -0.000020604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617688 RMS 0.000145735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551424 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.21358 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901591 0.744008 -0.962715 2 6 0 -0.901598 -0.744036 -0.962724 3 6 0 -1.945438 -1.416431 -0.169866 4 6 0 -2.868296 -0.729169 0.529854 5 6 0 -2.868298 0.729141 0.529851 6 6 0 -1.945439 1.416403 -0.169868 7 6 0 0.000609 1.470496 -1.643569 8 6 0 0.000581 -1.470524 -1.643607 9 1 0 -1.934345 -2.506563 -0.180084 10 1 0 -3.638952 -1.229011 1.115146 11 1 0 -3.638959 1.228984 1.115137 12 1 0 -1.934348 2.506535 -0.180089 13 1 0 0.788005 1.041071 -2.247376 14 1 0 0.787966 -1.041098 -2.247425 15 16 0 2.079751 -0.000104 0.815796 16 8 0 1.864599 0.000202 2.204047 17 8 0 3.154954 0.000098 -0.090429 18 1 0 0.008890 2.550431 -1.653466 19 1 0 0.008851 -2.550459 -1.653517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346702 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218164 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090236 2.129649 3.441810 10 H 3.962758 3.470713 2.134098 1.089183 2.184224 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129650 13 H 2.143206 2.773390 4.222211 4.920903 4.602047 14 H 2.773389 2.143205 3.453784 4.602046 4.920902 15 S 3.550380 3.550353 4.379458 5.009637 5.009666 16 O 4.270062 4.270149 4.707302 5.072987 5.072928 17 O 4.215429 4.215477 5.294040 6.098862 6.098837 18 H 2.137587 3.487066 4.664382 4.878613 4.045019 19 H 3.487066 2.137587 2.703051 4.045020 4.878613 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393738 5.305116 4.573319 2.493079 0.000000 11 H 2.134098 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 3.453784 1.081193 2.700497 4.926519 6.004812 14 H 4.222210 2.700495 1.081193 3.719202 5.562355 15 S 4.379518 3.540335 3.540303 4.836019 5.856909 16 O 4.707174 4.521103 4.521287 5.138085 5.743322 17 O 5.293981 3.811063 3.811189 5.673830 7.008657 18 H 2.703051 1.080013 4.020976 5.614286 5.937688 19 H 4.664382 4.020976 1.080012 2.439046 4.766360 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562356 3.719202 0.000000 14 H 6.004810 4.926517 2.082169 0.000000 15 S 5.856953 4.836116 3.483629 3.483632 0.000000 16 O 5.743238 5.137880 4.696555 4.696706 1.404825 17 O 7.008623 5.673734 3.367267 3.367395 1.406167 18 H 4.766359 2.439045 1.799422 3.722745 4.109860 19 H 5.937689 5.614286 3.722746 1.799422 4.109798 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.982744 4.341083 0.000000 19 H 4.983018 4.341261 5.100891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421830 0.5795385 0.5564202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5389087887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025733767E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 -0.000123307 0.000003779 -0.000152205 2 6 -0.000123337 -0.000003802 -0.000152257 3 6 -0.000063657 0.000005479 -0.000067823 4 6 0.000003291 -0.000003445 0.000006320 5 6 0.000003301 0.000003439 0.000006335 6 6 -0.000063618 -0.000005486 -0.000067784 7 6 -0.000181506 -0.000005040 -0.000220459 8 6 -0.000181618 0.000005031 -0.000220576 9 1 -0.000005528 0.000000583 -0.000006278 10 1 0.000006558 0.000000792 0.000004115 11 1 0.000006558 -0.000000792 0.000004114 12 1 -0.000005522 -0.000000583 -0.000006273 13 1 -0.000020419 0.000000041 -0.000022085 14 1 -0.000020429 -0.000000042 -0.000022094 15 16 0.000339994 -0.000000720 0.000589240 16 8 0.000524520 0.000000428 0.000297748 17 8 -0.000064816 0.000000339 0.000068428 18 1 -0.000015225 -0.000000351 -0.000019225 19 1 -0.000015240 0.000000351 -0.000019240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589240 RMS 0.000138681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347495 at pt 191 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45786 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906926 0.743994 -0.969232 2 6 0 -0.906934 -0.744023 -0.969243 3 6 0 -1.948103 -1.416422 -0.172877 4 6 0 -2.868399 -0.729168 0.530221 5 6 0 -2.868401 0.729141 0.530218 6 6 0 -1.948102 1.416393 -0.172877 7 6 0 -0.007044 1.470444 -1.653167 8 6 0 -0.007077 -1.470473 -1.653210 9 1 0 -1.937202 -2.506551 -0.183349 10 1 0 -3.637009 -1.229004 1.118192 11 1 0 -3.637014 1.228977 1.118184 12 1 0 -1.937202 2.506523 -0.183352 13 1 0 0.778592 1.040838 -2.259129 14 1 0 0.778549 -1.040865 -2.259185 15 16 0 2.085021 -0.000117 0.825054 16 8 0 1.881407 0.000216 2.215102 17 8 0 3.153530 0.000110 -0.089092 18 1 0 0.001192 2.550363 -1.663289 19 1 0 0.001146 -2.550391 -1.663349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438182 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218156 9 H 3.499303 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.143110 2.773181 4.222019 4.920767 4.601975 14 H 2.773179 2.143109 3.453745 4.601974 4.920765 15 S 3.567199 3.567169 4.389519 5.015457 5.015489 16 O 4.297439 4.297533 4.730164 5.092296 5.092233 17 O 4.220818 4.220873 5.295304 6.097460 6.097432 18 H 2.137607 3.487029 4.664382 4.878664 4.045107 19 H 3.487028 2.137606 2.703141 4.045107 4.878665 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393728 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573333 5.305102 4.305523 2.457981 12 H 1.090235 2.638054 4.658580 5.013074 4.305523 13 H 3.453745 1.081192 2.700203 4.926294 6.004666 14 H 4.222017 2.700201 1.081192 3.719224 5.562303 15 S 4.389585 3.561020 3.560985 4.845345 5.859839 16 O 4.730025 4.548771 4.548970 5.159285 5.759089 17 O 5.295236 3.820659 3.820800 5.675190 7.005688 18 H 2.703140 1.079997 4.020857 5.614265 5.937740 19 H 4.664382 4.020857 1.079997 2.439163 4.766467 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562304 3.719224 0.000000 14 H 6.004665 4.926292 2.081703 0.000000 15 S 5.859888 4.845452 3.507496 3.507500 0.000000 16 O 5.758998 5.159062 4.724176 4.724340 1.404882 17 O 7.005649 5.675080 3.381199 3.381341 1.406191 18 H 4.766466 2.439162 1.799456 3.722404 4.127849 19 H 5.937741 5.614265 3.722405 1.799456 4.127782 16 17 18 19 16 O 0.000000 17 O 2.632034 0.000000 18 H 5.008031 4.349611 0.000000 19 H 5.008329 4.349812 5.100754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356704 0.5775715 0.5536329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2841817095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618735384E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-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 -0.000116112 0.000003613 -0.000142561 2 6 -0.000116143 -0.000003636 -0.000142612 3 6 -0.000060905 0.000005224 -0.000064866 4 6 0.000001362 -0.000003294 0.000003161 5 6 0.000001374 0.000003285 0.000003181 6 6 -0.000060867 -0.000005229 -0.000064828 7 6 -0.000170086 -0.000004747 -0.000205168 8 6 -0.000170207 0.000004737 -0.000205291 9 1 -0.000005281 0.000000555 -0.000005987 10 1 0.000005985 0.000000754 0.000003499 11 1 0.000005987 -0.000000753 0.000003501 12 1 -0.000005275 -0.000000556 -0.000005981 13 1 -0.000019140 0.000000062 -0.000020482 14 1 -0.000019153 -0.000000063 -0.000020494 15 16 0.000323334 -0.000000761 0.000560870 16 8 0.000505083 0.000000454 0.000276295 17 8 -0.000071424 0.000000354 0.000063544 18 1 -0.000014259 -0.000000331 -0.000017882 19 1 -0.000014274 0.000000331 -0.000017898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560870 RMS 0.000131677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011279662 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.70215 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912230 0.743980 -0.975677 2 6 0 -0.912240 -0.744010 -0.975690 3 6 0 -1.950800 -1.416413 -0.175919 4 6 0 -2.868590 -0.729168 0.530457 5 6 0 -2.868591 0.729140 0.530455 6 6 0 -1.950797 1.416384 -0.175917 7 6 0 -0.014611 1.470394 -1.662597 8 6 0 -0.014649 -1.470424 -1.662647 9 1 0 -1.940087 -2.506539 -0.186641 10 1 0 -3.635200 -1.228998 1.121027 11 1 0 -3.635205 1.228971 1.121019 12 1 0 -1.940084 2.506511 -0.186640 13 1 0 0.769306 1.040613 -2.270658 14 1 0 0.769256 -1.040642 -2.270721 15 16 0 2.090282 -0.000131 0.834337 16 8 0 1.898493 0.000233 2.226124 17 8 0 3.151841 0.000123 -0.087907 18 1 0 -0.006416 2.550296 -1.672934 19 1 0 -0.006471 -2.550326 -1.673003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875056 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780567 4.218146 3.674798 8 C 2.486194 1.343598 2.441711 3.674798 4.218147 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187597 3.499278 3.922953 3.441797 2.129647 13 H 2.143019 2.772980 4.221834 4.920636 4.601906 14 H 2.772978 2.143018 3.453708 4.601905 4.920634 15 S 3.583982 3.583949 4.399638 5.021379 5.021414 16 O 4.324910 4.325012 4.753288 5.111985 5.111917 17 O 4.225888 4.225950 5.296344 6.095886 6.095854 18 H 2.137626 3.486992 4.664382 4.878714 4.045192 19 H 3.486992 2.137625 2.703227 4.045192 4.878715 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922952 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638074 4.658530 5.013050 4.305512 13 H 3.453708 1.081191 2.699920 4.926076 6.004526 14 H 4.221832 2.699918 1.081191 3.719245 5.562253 15 S 4.399710 3.581578 3.581539 4.854725 5.862888 16 O 4.753138 4.576406 4.576623 5.180738 5.775293 17 O 5.296268 3.829852 3.830010 5.676340 7.002585 18 H 2.703226 1.079983 4.020742 5.614244 5.937790 19 H 4.664382 4.020741 1.079982 2.439275 4.766570 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562254 3.719245 0.000000 14 H 6.004525 4.926074 2.081255 0.000000 15 S 5.862941 4.854843 3.531165 3.531169 0.000000 16 O 5.775195 5.180496 4.751684 4.751864 1.404939 17 O 7.002540 5.676217 3.394628 3.394787 1.406216 18 H 4.766569 2.439274 1.799489 3.722076 4.145748 19 H 5.937791 5.614244 3.722077 1.799490 4.145675 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 5.033304 4.357784 0.000000 19 H 5.033630 4.358010 5.100622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293653 0.5755841 0.5508649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0326611738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131179375675E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-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 -0.000108959 0.000003438 -0.000133015 2 6 -0.000108985 -0.000003461 -0.000133067 3 6 -0.000058168 0.000004942 -0.000061900 4 6 -0.000000618 -0.000003104 0.000000138 5 6 -0.000000609 0.000003099 0.000000158 6 6 -0.000058124 -0.000004951 -0.000061858 7 6 -0.000158699 -0.000004441 -0.000190086 8 6 -0.000158835 0.000004433 -0.000190225 9 1 -0.000005040 0.000000529 -0.000005700 10 1 0.000005401 0.000000712 0.000002907 11 1 0.000005403 -0.000000711 0.000002909 12 1 -0.000005034 -0.000000528 -0.000005694 13 1 -0.000017854 0.000000077 -0.000018912 14 1 -0.000017867 -0.000000080 -0.000018924 15 16 0.000307011 -0.000000806 0.000532663 16 8 0.000485546 0.000000481 0.000254763 17 8 -0.000077959 0.000000372 0.000058978 18 1 -0.000013295 -0.000000310 -0.000016558 19 1 -0.000013316 0.000000310 -0.000016576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532663 RMS 0.000124751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012373992 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94644 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917498 0.743966 -0.982040 2 6 0 -0.917510 -0.743997 -0.982056 3 6 0 -1.953530 -1.416403 -0.178994 4 6 0 -2.868880 -0.729167 0.530552 5 6 0 -2.868880 0.729139 0.530551 6 6 0 -1.953525 1.416374 -0.178990 7 6 0 -0.022080 1.470346 -1.671845 8 6 0 -0.022125 -1.470377 -1.671902 9 1 0 -1.943005 -2.506527 -0.189960 10 1 0 -3.633546 -1.228991 1.123632 11 1 0 -3.633550 1.228965 1.123625 12 1 0 -1.942998 2.506499 -0.189956 13 1 0 0.760164 1.040397 -2.281938 14 1 0 0.760107 -1.040426 -2.282009 15 16 0 2.095533 -0.000147 0.843644 16 8 0 1.915878 0.000252 2.237106 17 8 0 3.149867 0.000137 -0.086890 18 1 0 -0.013923 2.550232 -1.682383 19 1 0 -0.013987 -2.550262 -1.682464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832777 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218138 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962743 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187595 3.499252 3.922931 3.441791 2.129646 13 H 2.142931 2.772786 4.221655 4.920510 4.601841 14 H 2.772784 2.142930 3.453673 4.601840 4.920509 15 S 3.600719 3.600684 4.409817 5.027414 5.027453 16 O 4.352474 4.352585 4.776691 5.132084 5.132009 17 O 4.230606 4.230675 5.297143 6.094131 6.094095 18 H 2.137644 3.486957 4.664381 4.878762 4.045273 19 H 3.486957 2.137644 2.703310 4.045274 4.878763 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305073 4.305502 2.457956 12 H 1.090230 2.638093 4.658482 5.013026 4.305502 13 H 3.453673 1.081191 2.699649 4.925867 6.004391 14 H 4.221653 2.699647 1.081191 3.719265 5.562206 15 S 4.409896 3.601988 3.601947 4.864162 5.866072 16 O 4.776526 4.603993 4.604231 5.202458 5.791975 17 O 5.297058 3.838599 3.838776 5.677264 6.999343 18 H 2.703309 1.079969 4.020631 5.614223 5.937838 19 H 4.664381 4.020630 1.079968 2.439383 4.766669 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562206 3.719265 0.000000 14 H 6.004390 4.925864 2.080823 0.000000 15 S 5.866131 4.864292 3.554603 3.554610 0.000000 16 O 5.791867 5.202194 4.779051 4.779249 1.404995 17 O 6.999293 5.677124 3.407500 3.407679 1.406241 18 H 4.766668 2.439382 1.799522 3.721760 4.163538 19 H 5.937838 5.614223 3.721762 1.799522 4.163459 16 17 18 19 16 O 0.000000 17 O 2.631289 0.000000 18 H 5.058549 4.365564 0.000000 19 H 5.058906 4.365818 5.100494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232748 0.5735763 0.5481173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7845072992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708059434E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 -0.000101839 0.000003240 -0.000123569 2 6 -0.000101879 -0.000003267 -0.000123641 3 6 -0.000055496 0.000004649 -0.000058958 4 6 -0.000002631 -0.000002934 -0.000002739 5 6 -0.000002615 0.000002927 -0.000002719 6 6 -0.000055452 -0.000004654 -0.000058917 7 6 -0.000147413 -0.000004127 -0.000175299 8 6 -0.000147554 0.000004119 -0.000175435 9 1 -0.000004796 0.000000497 -0.000005406 10 1 0.000004807 0.000000666 0.000002343 11 1 0.000004807 -0.000000667 0.000002345 12 1 -0.000004792 -0.000000498 -0.000005401 13 1 -0.000016568 0.000000098 -0.000017373 14 1 -0.000016581 -0.000000097 -0.000017384 15 16 0.000291093 -0.000000855 0.000504657 16 8 0.000465974 0.000000512 0.000233222 17 8 -0.000084366 0.000000392 0.000054803 18 1 -0.000012342 -0.000000289 -0.000015256 19 1 -0.000012357 0.000000289 -0.000015274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504657 RMS 0.000117929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013657804 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.19073 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922723 0.743952 -0.988313 2 6 0 -0.922738 -0.743983 -0.988332 3 6 0 -1.956299 -1.416394 -0.182104 4 6 0 -2.869283 -0.729167 0.530496 5 6 0 -2.869282 0.729138 0.530495 6 6 0 -1.956292 1.416364 -0.182097 7 6 0 -0.029437 1.470299 -1.680892 8 6 0 -0.029489 -1.470331 -1.680957 9 1 0 -1.945958 -2.506515 -0.193307 10 1 0 -3.632067 -1.228985 1.125988 11 1 0 -3.632069 1.228958 1.125982 12 1 0 -1.945947 2.506486 -0.193299 13 1 0 0.751189 1.040189 -2.292942 14 1 0 0.751124 -1.040219 -2.293022 15 16 0 2.100773 -0.000165 0.852973 16 8 0 1.933579 0.000274 2.248042 17 8 0 3.147583 0.000154 -0.086054 18 1 0 -0.021315 2.550171 -1.691620 19 1 0 -0.021390 -2.550202 -1.691713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875058 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343580 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499227 3.922910 3.441784 2.129646 13 H 2.142847 2.772600 4.221484 4.920389 4.601778 14 H 2.772598 2.142846 3.453639 4.601777 4.920388 15 S 3.617399 3.617360 4.420059 5.033576 5.033619 16 O 4.380127 4.380249 4.800386 5.152624 5.152542 17 O 4.234938 4.235016 5.297683 6.092185 6.092144 18 H 2.137663 3.486923 4.664380 4.878808 4.045352 19 H 3.486922 2.137662 2.703390 4.045352 4.878809 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 3.453640 1.081192 2.699388 4.925665 6.004262 14 H 4.221482 2.699386 1.081192 3.719284 5.562159 15 S 4.420147 3.622227 3.622182 4.873656 5.869411 16 O 4.800207 4.631514 4.631775 5.224460 5.809173 17 O 5.297586 3.846855 3.847054 5.677944 6.995961 18 H 2.703389 1.079955 4.020524 5.614202 5.937883 19 H 4.664380 4.020524 1.079954 2.439486 4.766764 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562160 3.719284 0.000000 14 H 6.004260 4.925662 2.080408 0.000000 15 S 5.869477 4.873800 3.577778 3.577786 0.000000 16 O 5.809056 5.224172 4.806246 4.806463 1.405052 17 O 6.995905 5.677786 3.419756 3.419956 1.406266 18 H 4.766763 2.439484 1.799554 3.721458 4.181199 19 H 5.937884 5.614202 3.721459 1.799554 4.181111 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 5.083751 4.372910 0.000000 19 H 5.084142 4.373196 5.100372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174071 0.5715479 0.5453910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5398972122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132205313266E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 -0.000094836 0.000003032 -0.000114312 2 6 -0.000094872 -0.000003057 -0.000114373 3 6 -0.000052856 0.000004329 -0.000056011 4 6 -0.000004690 -0.000002736 -0.000005481 5 6 -0.000004678 0.000002728 -0.000005461 6 6 -0.000052806 -0.000004336 -0.000055964 7 6 -0.000136243 -0.000003801 -0.000160799 8 6 -0.000136390 0.000003795 -0.000160949 9 1 -0.000004563 0.000000463 -0.000005120 10 1 0.000004204 0.000000619 0.000001811 11 1 0.000004205 -0.000000619 0.000001812 12 1 -0.000004557 -0.000000464 -0.000005114 13 1 -0.000015279 0.000000107 -0.000015873 14 1 -0.000015295 -0.000000107 -0.000015887 15 16 0.000275688 -0.000000902 0.000476962 16 8 0.000446424 0.000000541 0.000211691 17 8 -0.000090627 0.000000410 0.000051074 18 1 -0.000011406 -0.000000267 -0.000013993 19 1 -0.000011424 0.000000267 -0.000014012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476962 RMS 0.000111238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015169465 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43501 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927900 0.743939 -0.994484 2 6 0 -0.927918 -0.743971 -0.994506 3 6 0 -1.959111 -1.416385 -0.185249 4 6 0 -2.869814 -0.729166 0.530274 5 6 0 -2.869812 0.729137 0.530275 6 6 0 -1.959102 1.416355 -0.185239 7 6 0 -0.036666 1.470256 -1.689716 8 6 0 -0.036726 -1.470289 -1.689790 9 1 0 -1.948950 -2.506503 -0.196683 10 1 0 -3.630787 -1.228978 1.128072 11 1 0 -3.630788 1.228951 1.128068 12 1 0 -1.948935 2.506474 -0.196671 13 1 0 0.742406 1.039990 -2.303637 14 1 0 0.742332 -1.040021 -2.303728 15 16 0 2.106002 -0.000185 0.862321 16 8 0 1.951618 0.000298 2.258922 17 8 0 3.144966 0.000172 -0.085416 18 1 0 -0.028576 2.550112 -1.700624 19 1 0 -0.028663 -2.550144 -1.700731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875057 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218120 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499200 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134112 1.089153 2.184184 11 H 3.470745 3.962732 3.393687 2.184185 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.142767 2.772422 4.221320 4.920274 4.601718 14 H 2.772419 2.142765 3.453607 4.601717 4.920272 15 S 3.634007 3.633964 4.430369 5.039882 5.039930 16 O 4.407865 4.407999 4.824392 5.173639 5.173550 17 O 4.238848 4.238936 5.297944 6.090040 6.089994 18 H 2.137681 3.486889 4.664378 4.878853 4.045427 19 H 3.486889 2.137680 2.703466 4.045428 4.878853 6 7 8 9 10 6 C 0.000000 7 C 2.441744 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573386 2.493115 0.000000 11 H 2.134111 4.573385 5.305046 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 3.453607 1.081194 2.699139 4.925471 6.004137 14 H 4.221317 2.699136 1.081194 3.719302 5.562115 15 S 4.430467 3.642268 3.642219 4.883212 5.872929 16 O 4.824196 4.658947 4.659234 5.246759 5.826936 17 O 5.297834 3.854570 3.854794 5.678361 6.992438 18 H 2.703466 1.079942 4.020423 5.614181 5.937926 19 H 4.664378 4.020423 1.079941 2.439584 4.766855 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562116 3.719301 0.000000 14 H 6.004135 4.925468 2.080011 0.000000 15 S 5.873003 4.883372 3.600646 3.600656 0.000000 16 O 5.826807 5.246443 4.833228 4.833468 1.405107 17 O 6.992374 5.678183 3.431330 3.431554 1.406291 18 H 4.766854 2.439582 1.799585 3.721168 4.198706 19 H 5.937927 5.614181 3.721169 1.799586 4.198610 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 5.108887 4.379779 0.000000 19 H 5.109317 4.380100 5.100256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117722 0.5694984 0.5426871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2990356849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671786202E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 -0.000087982 0.000002799 -0.000105238 2 6 -0.000088009 -0.000002828 -0.000105296 3 6 -0.000050264 0.000003986 -0.000053109 4 6 -0.000006790 -0.000002513 -0.000008063 5 6 -0.000006780 0.000002505 -0.000008039 6 6 -0.000050216 -0.000003993 -0.000053057 7 6 -0.000125225 -0.000003463 -0.000146651 8 6 -0.000125393 0.000003459 -0.000146819 9 1 -0.000004336 0.000000429 -0.000004839 10 1 0.000003592 0.000000568 0.000001309 11 1 0.000003595 -0.000000568 0.000001312 12 1 -0.000004326 -0.000000428 -0.000004832 13 1 -0.000013997 0.000000110 -0.000014417 14 1 -0.000014015 -0.000000113 -0.000014433 15 16 0.000260879 -0.000000952 0.000449667 16 8 0.000426966 0.000000573 0.000190193 17 8 -0.000096710 0.000000429 0.000047858 18 1 -0.000010483 -0.000000243 -0.000012761 19 1 -0.000010507 0.000000243 -0.000012783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449667 RMS 0.000104709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016957302 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67929 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933020 0.743925 -1.000540 2 6 0 -0.933041 -0.743958 -1.000566 3 6 0 -1.961972 -1.416376 -0.188431 4 6 0 -2.870491 -0.729165 0.529874 5 6 0 -2.870488 0.729136 0.529876 6 6 0 -1.961959 1.416345 -0.188418 7 6 0 -0.043748 1.470214 -1.698293 8 6 0 -0.043817 -1.470248 -1.698379 9 1 0 -1.951987 -2.506491 -0.200090 10 1 0 -3.629734 -1.228972 1.129860 11 1 0 -3.629734 1.228945 1.129857 12 1 0 -1.951968 2.506461 -0.200072 13 1 0 0.733844 1.039799 -2.313988 14 1 0 0.733759 -1.039831 -2.314092 15 16 0 2.111219 -0.000208 0.871685 16 8 0 1.970016 0.000326 2.269734 17 8 0 3.141991 0.000192 -0.084992 18 1 0 -0.035687 2.550056 -1.709371 19 1 0 -0.035789 -2.550089 -1.709495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875057 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343562 2.486006 3.780433 4.218112 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129644 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184175 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.142690 2.772250 4.221162 4.920164 4.601661 14 H 2.772247 2.142689 3.453576 4.601659 4.920162 15 S 3.650528 3.650480 4.440750 5.046350 5.046403 16 O 4.435680 4.435827 4.848726 5.195169 5.195070 17 O 4.242297 4.242396 5.297906 6.087689 6.087638 18 H 2.137699 3.486858 4.664377 4.878895 4.045500 19 H 3.486857 2.137698 2.703540 4.045501 4.878896 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922866 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134113 4.573395 5.305032 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012953 4.305471 13 H 3.453577 1.081197 2.698901 4.925284 6.004017 14 H 4.221160 2.698899 1.081197 3.719318 5.562072 15 S 4.440858 3.662077 3.662025 4.892832 5.876653 16 O 4.848510 4.686263 4.686580 5.269371 5.845313 17 O 5.297783 3.861689 3.861941 5.678497 6.988775 18 H 2.703539 1.079928 4.020328 5.614161 5.937967 19 H 4.664377 4.020327 1.079928 2.439677 4.766942 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562073 3.719318 0.000000 14 H 6.004015 4.925281 2.079630 0.000000 15 S 5.876735 4.893009 3.623160 3.623174 0.000000 16 O 5.845171 5.269024 4.859952 4.860218 1.405162 17 O 6.988702 5.678296 3.442148 3.442401 1.406315 18 H 4.766941 2.439675 1.799616 3.720890 4.216029 19 H 5.937968 5.614161 3.720892 1.799616 4.215925 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 5.133931 4.386121 0.000000 19 H 5.134407 4.386483 5.100145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063816 0.5674276 0.5400071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0621569056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 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) = -0.133108247492E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-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 -0.000081256 0.000002553 -0.000096357 2 6 -0.000081297 -0.000002586 -0.000096433 3 6 -0.000047768 0.000003627 -0.000050263 4 6 -0.000008914 -0.000002290 -0.000010481 5 6 -0.000008900 0.000002281 -0.000010455 6 6 -0.000047714 -0.000003633 -0.000050209 7 6 -0.000114438 -0.000003114 -0.000132925 8 6 -0.000114618 0.000003111 -0.000133102 9 1 -0.000004114 0.000000392 -0.000004560 10 1 0.000002976 0.000000513 0.000000842 11 1 0.000002978 -0.000000514 0.000000844 12 1 -0.000004106 -0.000000391 -0.000004553 13 1 -0.000012728 0.000000112 -0.000013014 14 1 -0.000012748 -0.000000114 -0.000013030 15 16 0.000246739 -0.000001007 0.000422845 16 8 0.000407664 0.000000609 0.000168759 17 8 -0.000102577 0.000000450 0.000045228 18 1 -0.000009577 -0.000000219 -0.000011557 19 1 -0.000009601 0.000000219 -0.000011580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422845 RMS 0.000098372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079798 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.92358 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938075 0.743912 -1.006467 2 6 0 -0.938100 -0.743945 -1.006497 3 6 0 -1.964889 -1.416366 -0.191651 4 6 0 -2.871334 -0.729164 0.529279 5 6 0 -2.871330 0.729135 0.529282 6 6 0 -1.964872 1.416335 -0.191635 7 6 0 -0.050663 1.470175 -1.706596 8 6 0 -0.050744 -1.470211 -1.706694 9 1 0 -1.955075 -2.506479 -0.203527 10 1 0 -3.628939 -1.228965 1.131325 11 1 0 -3.628938 1.228938 1.131323 12 1 0 -1.955050 2.506448 -0.203503 13 1 0 0.725534 1.039616 -2.323954 14 1 0 0.725436 -1.039650 -2.324072 15 16 0 2.116423 -0.000234 0.881057 16 8 0 1.988795 0.000357 2.280465 17 8 0 3.138632 0.000215 -0.084799 18 1 0 -0.042629 2.550003 -1.717833 19 1 0 -0.042747 -2.550037 -1.717976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875057 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832701 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441763 3.674840 4.218106 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962719 3.470755 2.134115 1.089140 2.184166 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.142617 2.772086 4.221011 4.920058 4.601606 14 H 2.772083 2.142615 3.453546 4.601605 4.920056 15 S 3.666942 3.666890 4.451207 5.053000 5.053059 16 O 4.463560 4.463723 4.873405 5.217251 5.217142 17 O 4.245245 4.245356 5.297551 6.085127 6.085069 18 H 2.137716 3.486827 4.664375 4.878936 4.045570 19 H 3.486826 2.137716 2.703610 4.045570 4.878937 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658302 2.638151 0.000000 10 H 3.393663 5.305017 4.573405 2.493129 0.000000 11 H 2.134115 4.573404 5.305018 4.305460 2.457903 12 H 1.090222 2.638150 4.658303 5.012928 4.305460 13 H 3.453547 1.081201 2.698675 4.925105 6.003902 14 H 4.221008 2.698672 1.081200 3.719333 5.562031 15 S 4.451327 3.681619 3.681563 4.902519 5.880612 16 O 4.873167 4.713428 4.713781 5.292311 5.864358 17 O 5.297411 3.868154 3.868438 5.678333 6.984974 18 H 2.703609 1.079916 4.020237 5.614141 5.938006 19 H 4.664375 4.020237 1.079915 2.439765 4.767025 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562032 3.719333 0.000000 14 H 6.003900 4.925102 2.079266 0.000000 15 S 5.880703 4.902716 3.645265 3.645283 0.000000 16 O 5.864202 5.291928 4.886364 4.886661 1.405215 17 O 6.984892 5.678107 3.452131 3.452417 1.406339 18 H 4.767023 2.439764 1.799646 3.720626 4.233136 19 H 5.938007 5.614141 3.720628 1.799646 4.233024 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 5.158852 4.391883 0.000000 19 H 5.159380 4.392292 5.100040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012487 0.5653350 0.5373523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8295262326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 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) = -0.133515582096E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-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 -0.000074735 0.000002290 -0.000087736 2 6 -0.000074777 -0.000002323 -0.000087817 3 6 -0.000045353 0.000003245 -0.000047472 4 6 -0.000011060 -0.000002048 -0.000012736 5 6 -0.000011045 0.000002039 -0.000012708 6 6 -0.000045294 -0.000003251 -0.000047415 7 6 -0.000103897 -0.000002758 -0.000119629 8 6 -0.000104092 0.000002755 -0.000119820 9 1 -0.000003901 0.000000352 -0.000004287 10 1 0.000002357 0.000000455 0.000000411 11 1 0.000002358 -0.000000456 0.000000413 12 1 -0.000003893 -0.000000352 -0.000004280 13 1 -0.000011476 0.000000108 -0.000011661 14 1 -0.000011496 -0.000000109 -0.000011678 15 16 0.000233356 -0.000001066 0.000396585 16 8 0.000388570 0.000000647 0.000147416 17 8 -0.000108204 0.000000473 0.000043232 18 1 -0.000008697 -0.000000194 -0.000010397 19 1 -0.000008721 0.000000194 -0.000010421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396585 RMS 0.000092256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021600477 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16786 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943057 0.743898 -1.012248 2 6 0 -0.943086 -0.743933 -1.012283 3 6 0 -1.967868 -1.416357 -0.194911 4 6 0 -2.872365 -0.729163 0.528471 5 6 0 -2.872360 0.729134 0.528476 6 6 0 -1.967848 1.416325 -0.194891 7 6 0 -0.057389 1.470139 -1.714591 8 6 0 -0.057482 -1.470176 -1.714704 9 1 0 -1.958222 -2.506467 -0.206998 10 1 0 -3.628437 -1.228958 1.132434 11 1 0 -3.628434 1.228931 1.132434 12 1 0 -1.958190 2.506436 -0.206967 13 1 0 0.717512 1.039441 -2.333487 14 1 0 0.717400 -1.039476 -2.333622 15 16 0 2.121615 -0.000263 0.890431 16 8 0 2.007977 0.000393 2.291096 17 8 0 3.134862 0.000241 -0.084856 18 1 0 -0.049377 2.549953 -1.725977 19 1 0 -0.049514 -2.549988 -1.726143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142547 2.771929 4.220867 4.919958 4.601554 14 H 2.771926 2.142545 3.453518 4.601553 4.919956 15 S 3.683229 3.683172 4.461744 5.059856 5.059922 16 O 4.491491 4.491671 4.898445 5.239928 5.239808 17 O 4.247647 4.247773 5.296859 6.082350 6.082284 18 H 2.137734 3.486798 4.664374 4.878975 4.045636 19 H 3.486797 2.137733 2.703678 4.045637 4.878976 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658261 2.638160 0.000000 10 H 3.393651 5.305004 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305448 13 H 3.453519 1.081205 2.698460 4.924934 6.003792 14 H 4.220864 2.698457 1.081205 3.719347 5.561992 15 S 4.461877 3.700848 3.700788 4.912278 5.884841 16 O 4.898181 4.740402 4.740794 5.315596 5.884129 17 O 5.296702 3.873900 3.874221 5.677852 6.981042 18 H 2.703677 1.079903 4.020153 5.614122 5.938043 19 H 4.664374 4.020152 1.079902 2.439849 4.767104 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561993 3.719347 0.000000 14 H 6.003790 4.924930 2.078918 0.000000 15 S 5.884942 4.912497 3.666897 3.666920 0.000000 16 O 5.883956 5.315171 4.912401 4.912732 1.405267 17 O 6.980949 5.677596 3.461193 3.461515 1.406363 18 H 4.767102 2.439847 1.799675 3.720374 4.249988 19 H 5.938044 5.614122 3.720376 1.799676 4.249866 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.183612 4.397009 0.000000 19 H 5.184200 4.397470 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963895 0.5632201 0.5347244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6014511636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_IRCCHELOTROPICPM6.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 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) = -0.133894785367E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-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 -0.000068428 0.000002005 -0.000079388 2 6 -0.000068472 -0.000002040 -0.000079474 3 6 -0.000043037 0.000002843 -0.000044749 4 6 -0.000013224 -0.000001792 -0.000014826 5 6 -0.000013210 0.000001782 -0.000014799 6 6 -0.000042973 -0.000002850 -0.000044685 7 6 -0.000093645 -0.000002393 -0.000106806 8 6 -0.000093855 0.000002391 -0.000107012 9 1 -0.000003698 0.000000311 -0.000004021 10 1 0.000001737 0.000000395 0.000000013 11 1 0.000001739 -0.000000396 0.000000016 12 1 -0.000003689 -0.000000311 -0.000004013 13 1 -0.000010244 0.000000100 -0.000010364 14 1 -0.000010266 -0.000000101 -0.000010382 15 16 0.000220804 -0.000001130 0.000370955 16 8 0.000369744 0.000000689 0.000126188 17 8 -0.000113571 0.000000497 0.000041929 18 1 -0.000007843 -0.000000168 -0.000009278 19 1 -0.000007869 0.000000169 -0.000009305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370955 RMS 0.000086389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024598199 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.41213 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41213 2 -0.01735 -14.16786 3 -0.01731 -13.92358 4 -0.01727 -13.67929 5 -0.01722 -13.43501 6 -0.01717 -13.19073 7 -0.01712 -12.94644 8 -0.01706 -12.70215 9 -0.01700 -12.45786 10 -0.01694 -12.21358 11 -0.01688 -11.96929 12 -0.01681 -11.72500 13 -0.01673 -11.48071 14 -0.01666 -11.23641 15 -0.01658 -10.99212 16 -0.01650 -10.74783 17 -0.01641 -10.50354 18 -0.01632 -10.25925 19 -0.01623 -10.01495 20 -0.01614 -9.77066 21 -0.01604 -9.52637 22 -0.01593 -9.28208 23 -0.01583 -9.03779 24 -0.01572 -8.79349 25 -0.01560 -8.54920 26 -0.01549 -8.30491 27 -0.01536 -8.06062 28 -0.01523 -7.81633 29 -0.01510 -7.57204 30 -0.01495 -7.32775 31 -0.01480 -7.08346 32 -0.01464 -6.83917 33 -0.01447 -6.59488 34 -0.01429 -6.35059 35 -0.01409 -6.10630 36 -0.01388 -5.86201 37 -0.01366 -5.61772 38 -0.01341 -5.37343 39 -0.01315 -5.12915 40 -0.01286 -4.88487 41 -0.01255 -4.64060 42 -0.01221 -4.39634 43 -0.01184 -4.15209 44 -0.01143 -3.90784 45 -0.01098 -3.66361 46 -0.01049 -3.41938 47 -0.00995 -3.17515 48 -0.00935 -2.93092 49 -0.00869 -2.68669 50 -0.00797 -2.44246 51 -0.00719 -2.19822 52 -0.00634 -1.95398 53 -0.00543 -1.70973 54 -0.00449 -1.46547 55 -0.00351 -1.22121 56 -0.00254 -0.97695 57 -0.00162 -0.73270 58 -0.00082 -0.48845 59 -0.00024 -0.24424 60 0.00000 0.00000 61 -0.00030 0.24425 62 -0.00136 0.48845 63 -0.00338 0.73270 64 -0.00645 0.97696 65 -0.01050 1.22123 66 -0.01534 1.46549 67 -0.02074 1.70975 68 -0.02652 1.95401 69 -0.03248 2.19827 70 -0.03850 2.44253 71 -0.04445 2.68679 72 -0.05021 2.93105 73 -0.05569 3.17530 74 -0.06080 3.41955 75 -0.06546 3.66378 76 -0.06962 3.90797 77 -0.07323 4.15209 78 -0.07629 4.39610 79 -0.07883 4.63996 80 -0.08092 4.88372 81 -0.08266 5.12754 82 -0.08414 5.37150 83 -0.08539 5.61554 84 -0.08647 5.85957 85 -0.08740 6.10354 86 -0.08822 6.34747 87 -0.08895 6.59143 88 -0.08962 6.83546 89 -0.09026 7.07959 90 -0.09086 7.32378 91 -0.09145 7.56802 92 -0.09202 7.81229 93 -0.09257 8.05656 94 -0.09310 8.30085 95 -0.09362 8.54513 96 -0.09413 8.78942 97 -0.09462 9.03371 98 -0.09509 9.27800 99 -0.09556 9.52229 100 -0.09601 9.76658 101 -0.09645 10.01087 102 -0.09687 10.25516 103 -0.09728 10.49945 104 -0.09768 10.74374 105 -0.09807 10.98804 106 -0.09844 11.23233 107 -0.09881 11.47662 108 -0.09916 11.72091 109 -0.09950 11.96520 110 -0.09983 12.20949 111 -0.10014 12.45378 112 -0.10045 12.69807 113 -0.10074 12.94237 114 -0.10103 13.18666 115 -0.10130 13.43095 116 -0.10157 13.67524 117 -0.10182 13.91953 118 -0.10206 14.16382 119 -0.10230 14.40811 120 -0.10252 14.65241 121 -0.10274 14.89670 122 -0.10295 15.14099 123 -0.10314 15.38528 124 -0.10333 15.62957 125 -0.10351 15.87386 126 -0.10368 16.11815 127 -0.10385 16.36244 128 -0.10400 16.60673 129 -0.10415 16.85102 130 -0.10429 17.09531 131 -0.10442 17.33960 132 -0.10455 17.58390 133 -0.10467 17.82819 134 -0.10478 18.07248 135 -0.10488 18.31677 136 -0.10498 18.56106 137 -0.10507 18.80535 138 -0.10515 19.04964 139 -0.10522 19.29394 140 -0.10529 19.53823 141 -0.10536 19.78252 142 -0.10541 20.02681 143 -0.10546 20.27111 144 -0.10551 20.51540 145 -0.10555 20.75970 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943057 0.743898 -1.012248 2 6 0 -0.943086 -0.743933 -1.012283 3 6 0 -1.967868 -1.416357 -0.194911 4 6 0 -2.872365 -0.729163 0.528471 5 6 0 -2.872360 0.729134 0.528476 6 6 0 -1.967848 1.416325 -0.194891 7 6 0 -0.057389 1.470139 -1.714591 8 6 0 -0.057482 -1.470176 -1.714704 9 1 0 -1.958222 -2.506467 -0.206998 10 1 0 -3.628437 -1.228958 1.132434 11 1 0 -3.628434 1.228931 1.132434 12 1 0 -1.958190 2.506436 -0.206967 13 1 0 0.717512 1.039441 -2.333487 14 1 0 0.717400 -1.039476 -2.333622 15 16 0 2.121615 -0.000263 0.890431 16 8 0 2.007977 0.000393 2.291096 17 8 0 3.134862 0.000241 -0.084856 18 1 0 -0.049377 2.549953 -1.725977 19 1 0 -0.049514 -2.549988 -1.726143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142547 2.771929 4.220867 4.919958 4.601554 14 H 2.771926 2.142545 3.453518 4.601553 4.919956 15 S 3.683229 3.683172 4.461744 5.059856 5.059922 16 O 4.491491 4.491671 4.898445 5.239928 5.239808 17 O 4.247647 4.247773 5.296859 6.082350 6.082284 18 H 2.137734 3.486798 4.664374 4.878975 4.045636 19 H 3.486797 2.137733 2.703678 4.045637 4.878976 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658261 2.638160 0.000000 10 H 3.393651 5.305004 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305448 13 H 3.453519 1.081205 2.698460 4.924934 6.003792 14 H 4.220864 2.698457 1.081205 3.719347 5.561992 15 S 4.461877 3.700848 3.700788 4.912278 5.884841 16 O 4.898181 4.740402 4.740794 5.315596 5.884129 17 O 5.296702 3.873900 3.874221 5.677852 6.981042 18 H 2.703677 1.079903 4.020153 5.614122 5.938043 19 H 4.664374 4.020152 1.079902 2.439849 4.767104 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561993 3.719347 0.000000 14 H 6.003790 4.924930 2.078918 0.000000 15 S 5.884942 4.912497 3.666897 3.666920 0.000000 16 O 5.883956 5.315171 4.912401 4.912732 1.405267 17 O 6.980949 5.677596 3.461193 3.461515 1.406363 18 H 4.767102 2.439847 1.799675 3.720374 4.249988 19 H 5.938044 5.614122 3.720376 1.799676 4.249866 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.183612 4.397009 0.000000 19 H 5.184200 4.397470 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963895 0.5632201 0.5347244 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00106 0.00952 0.39489 -0.29803 0.30598 2 1PX 0.00116 0.00199 -0.03835 -0.14468 -0.00080 3 1PY -0.00021 -0.00093 -0.04477 0.01632 0.20503 4 1PZ 0.00017 -0.00096 0.03216 0.11371 0.00188 5 2 C 1S 0.00106 0.00952 0.39489 -0.29803 -0.30597 6 1PX 0.00116 0.00199 -0.03835 -0.14468 0.00081 7 1PY 0.00021 0.00093 0.04477 -0.01632 0.20503 8 1PZ 0.00017 -0.00096 0.03216 0.11371 -0.00187 9 3 C 1S 0.00001 0.00421 0.34880 0.14056 -0.37625 10 1PX 0.00024 0.00097 0.00421 -0.14033 -0.03198 11 1PY 0.00002 0.00139 0.11781 0.05644 -0.00121 12 1PZ -0.00003 -0.00083 -0.00274 0.11196 0.02498 13 4 C 1S -0.00012 0.00279 0.33119 0.37183 -0.17153 14 1PX 0.00002 0.00105 0.09027 0.02341 -0.06565 15 1PY 0.00000 0.00039 0.04643 0.06096 0.11822 16 1PZ 0.00002 -0.00090 -0.07199 -0.01875 0.05239 17 5 C 1S -0.00012 0.00279 0.33119 0.37183 0.17153 18 1PX 0.00002 0.00105 0.09027 0.02341 0.06565 19 1PY 0.00000 -0.00039 -0.04643 -0.06096 0.11822 20 1PZ 0.00002 -0.00090 -0.07199 -0.01875 -0.05239 21 6 C 1S 0.00001 0.00421 0.34879 0.14056 0.37626 22 1PX 0.00024 0.00097 0.00421 -0.14033 0.03198 23 1PY -0.00002 -0.00139 -0.11781 -0.05644 -0.00121 24 1PZ -0.00003 -0.00083 -0.00274 0.11196 -0.02498 25 7 C 1S 0.00154 0.00853 0.19151 -0.33306 0.30886 26 1PX 0.00075 0.00003 -0.06944 0.05130 -0.08716 27 1PY -0.00067 -0.00273 -0.06282 0.08565 -0.00884 28 1PZ 0.00064 0.00155 0.05568 -0.04145 0.06987 29 8 C 1S 0.00153 0.00853 0.19151 -0.33306 -0.30886 30 1PX 0.00075 0.00003 -0.06943 0.05130 0.08715 31 1PY 0.00067 0.00273 0.06282 -0.08565 -0.00883 32 1PZ 0.00064 0.00155 0.05569 -0.04145 -0.06987 33 9 H 1S 0.00005 0.00141 0.10908 0.03294 -0.17366 34 10 H 1S -0.00005 0.00069 0.09722 0.14311 -0.06869 35 11 H 1S -0.00005 0.00069 0.09721 0.14311 0.06869 36 12 H 1S 0.00005 0.00141 0.10908 0.03294 0.17366 37 13 H 1S 0.00166 0.00538 0.06855 -0.14797 0.09078 38 14 H 1S 0.00166 0.00538 0.06855 -0.14797 -0.09078 39 15 S 1S 0.63470 0.00557 0.00208 -0.00333 0.00000 40 1PX 0.18381 0.21344 -0.00953 0.01006 0.00000 41 1PY 0.00024 -0.00003 0.00000 0.00000 0.00305 42 1PZ 0.09202 -0.44679 0.00462 0.00059 0.00000 43 1D 0 0.08981 -0.05039 0.00080 -0.00050 0.00000 44 1D+1 -0.07487 -0.04882 0.00124 -0.00123 0.00000 45 1D-1 0.00003 -0.00008 0.00000 0.00000 -0.00012 46 1D+2 0.03127 0.02974 -0.00059 0.00055 0.00000 47 1D-2 0.00002 0.00003 0.00000 0.00000 -0.00008 48 16 O 1S 0.45519 -0.58096 0.00927 -0.00461 0.00000 49 1PX 0.05035 0.00378 -0.00127 0.00181 0.00000 50 1PY -0.00009 0.00010 0.00000 0.00000 0.00074 51 1PZ -0.25629 0.17747 -0.00305 0.00168 0.00000 52 17 O 1S 0.44518 0.58843 -0.01266 0.01082 0.00000 53 1PX -0.16422 -0.14301 0.00144 0.00081 0.00000 54 1PY -0.00006 -0.00008 0.00000 0.00000 0.00101 55 1PZ 0.19917 0.11297 -0.00339 0.00370 0.00000 56 18 H 1S 0.00058 0.00281 0.06348 -0.11311 0.13999 57 19 H 1S 0.00058 0.00281 0.06348 -0.11311 -0.13999 6 7 8 9 10 O O O O O Eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 1 1 C 1S 0.14304 -0.16697 -0.22389 0.00419 -0.19710 2 1PX 0.13032 0.19235 -0.02903 -0.00206 0.12819 3 1PY 0.09481 0.07114 0.31046 -0.00067 -0.11175 4 1PZ -0.10300 -0.15347 0.02170 -0.00619 -0.10279 5 2 C 1S -0.14304 -0.16697 -0.22390 0.00419 0.19710 6 1PX -0.13031 0.19234 -0.02904 -0.00206 -0.12819 7 1PY 0.09481 -0.07114 -0.31046 0.00067 -0.11176 8 1PZ 0.10301 -0.15349 0.02169 -0.00619 0.10279 9 3 C 1S 0.28581 -0.20990 0.27562 -0.00421 0.14151 10 1PX -0.15032 -0.12387 -0.02794 0.00010 0.22349 11 1PY 0.01425 -0.01249 -0.20762 0.00210 -0.01755 12 1PZ 0.12016 0.09863 0.02205 -0.00234 -0.17810 13 4 C 1S 0.29003 0.28510 -0.09216 0.00213 -0.23901 14 1PX 0.05713 -0.14795 0.08408 -0.00307 0.06626 15 1PY -0.19025 0.12356 -0.20387 0.00368 0.14437 16 1PZ -0.04568 0.11820 -0.06738 0.00139 -0.05284 17 5 C 1S -0.29003 0.28510 -0.09216 0.00213 0.23901 18 1PX -0.05713 -0.14795 0.08409 -0.00307 -0.06626 19 1PY -0.19024 -0.12356 0.20387 -0.00368 0.14437 20 1PZ 0.04567 0.11819 -0.06737 0.00139 0.05284 21 6 C 1S -0.28581 -0.20990 0.27562 -0.00421 -0.14151 22 1PX 0.15032 -0.12386 -0.02794 0.00010 -0.22349 23 1PY 0.01425 0.01249 0.20762 -0.00210 -0.01754 24 1PZ -0.12015 0.09863 0.02205 -0.00233 0.17810 25 7 C 1S 0.34708 0.29646 0.17154 0.00347 0.25729 26 1PX -0.02860 0.08566 0.04435 -0.00491 0.16908 27 1PY -0.00953 0.01012 0.17990 -0.00003 0.06836 28 1PZ 0.02334 -0.06774 -0.03552 -0.00256 -0.13428 29 8 C 1S -0.34708 0.29647 0.17154 0.00347 -0.25729 30 1PX 0.02860 0.08565 0.04434 -0.00492 -0.16907 31 1PY -0.00953 -0.01012 -0.17990 0.00003 0.06836 32 1PZ -0.02334 -0.06774 -0.03553 -0.00256 0.13430 33 9 H 1S 0.11763 -0.08609 0.24981 -0.00319 0.07746 34 10 H 1S 0.14196 0.19273 -0.04385 0.00174 -0.19524 35 11 H 1S -0.14196 0.19272 -0.04385 0.00174 0.19524 36 12 H 1S -0.11763 -0.08609 0.24981 -0.00320 -0.07746 37 13 H 1S 0.13693 0.19895 0.07614 -0.00033 0.21165 38 14 H 1S -0.13693 0.19895 0.07614 -0.00033 -0.21165 39 15 S 1S 0.00000 0.00435 -0.00536 -0.51893 0.00000 40 1PX 0.00000 -0.00521 0.00298 0.05931 0.00000 41 1PY 0.00337 0.00000 0.00000 0.00008 0.00375 42 1PZ 0.00000 -0.00293 0.00126 0.02824 0.00000 43 1D 0 0.00000 0.00045 0.00027 0.01495 0.00000 44 1D+1 0.00000 0.00071 -0.00011 -0.01166 0.00000 45 1D-1 -0.00017 0.00000 0.00000 0.00001 -0.00022 46 1D+2 0.00000 -0.00053 -0.00012 0.00651 0.00000 47 1D-2 -0.00005 0.00000 0.00000 0.00001 0.00016 48 16 O 1S 0.00000 0.00014 0.00471 0.52038 -0.00001 49 1PX 0.00000 -0.00131 0.00094 -0.01193 0.00000 50 1PY 0.00093 0.00000 0.00000 0.00015 0.00160 51 1PZ 0.00000 -0.00109 0.00238 0.30231 0.00000 52 17 O 1S 0.00000 -0.00777 0.00355 0.52102 0.00000 53 1PX 0.00000 -0.00367 0.00182 0.22668 0.00000 54 1PY 0.00148 0.00000 0.00000 0.00012 0.00302 55 1PZ 0.00000 -0.00264 -0.00147 -0.20118 0.00000 56 18 H 1S 0.15400 0.14383 0.18703 0.00133 0.16763 57 19 H 1S -0.15400 0.14384 0.18703 0.00133 -0.16763 11 12 13 14 15 O O O O O Eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 1 1 C 1S -0.09869 0.02691 -0.21131 0.00143 0.00145 2 1PX -0.10913 -0.13349 -0.11906 0.00246 -0.01298 3 1PY -0.08552 0.25933 -0.07921 -0.00039 -0.00467 4 1PZ 0.08612 0.10530 0.09266 0.00445 -0.04928 5 2 C 1S -0.09869 0.02691 0.21131 -0.00143 0.00145 6 1PX -0.10913 -0.13350 0.11905 -0.00243 -0.01299 7 1PY 0.08552 -0.25933 -0.07922 -0.00042 0.00467 8 1PZ 0.08613 0.10530 -0.09268 -0.00435 -0.04929 9 3 C 1S -0.00922 -0.07305 -0.17410 -0.00074 -0.00151 10 1PX -0.04980 0.22268 -0.02093 -0.00157 -0.03341 11 1PY 0.28386 0.09906 0.21905 -0.00297 0.00480 12 1PZ 0.04016 -0.17779 0.01774 -0.00154 -0.00588 13 4 C 1S -0.03067 0.02995 0.18646 -0.00003 0.00137 14 1PX 0.27491 -0.08989 -0.11120 -0.00201 0.00171 15 1PY 0.13998 0.30580 -0.08144 -0.00024 -0.01172 16 1PZ -0.21939 0.07194 0.08917 0.00055 -0.02677 17 5 C 1S -0.03067 0.02995 -0.18646 0.00003 0.00137 18 1PX 0.27490 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0.00197 -0.00292 38 14 H 1S 0.18308 -0.17921 -0.10914 -0.00198 -0.00292 39 15 S 1S 0.00022 -0.00190 0.00000 0.00000 -0.11899 40 1PX -0.00412 0.01704 0.00000 -0.00063 0.50055 41 1PY 0.00000 -0.00001 0.00364 0.61464 0.00065 42 1PZ -0.00410 0.01325 0.00000 -0.00034 0.23431 43 1D 0 0.00097 -0.00218 0.00000 -0.00002 -0.07384 44 1D+1 -0.00023 0.00127 0.00000 -0.00004 0.09042 45 1D-1 0.00000 0.00000 -0.00006 0.01974 0.00003 46 1D+2 -0.00050 0.00089 0.00000 -0.00009 0.02155 47 1D-2 0.00000 0.00000 0.00036 0.04146 0.00009 48 16 O 1S 0.00387 -0.01099 0.00000 0.00000 -0.08325 49 1PX -0.00290 0.01339 0.00000 -0.00057 0.56434 50 1PY 0.00000 -0.00002 0.00264 0.55609 0.00059 51 1PZ 0.00243 -0.00788 0.00000 -0.00031 0.01411 52 17 O 1S -0.00092 -0.00098 0.00000 0.00000 -0.08811 53 1PX -0.00541 0.01409 0.00000 -0.00057 0.36256 54 1PY 0.00000 -0.00001 0.00403 0.55720 0.00062 55 1PZ -0.00572 0.01571 0.00000 -0.00031 0.43506 56 18 H 1S 0.10652 0.19701 0.19469 -0.00602 -0.00257 57 19 H 1S 0.10652 0.19702 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0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75578 42 1PZ 0.00000 0.79477 43 1D 0 0.00000 0.00000 0.22358 44 1D+1 0.00000 0.00000 0.00000 0.19539 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07290 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02681 47 1D-2 0.00000 0.01961 48 16 O 1S 0.00000 0.00000 1.86910 49 1PX 0.00000 0.00000 0.00000 1.64577 50 1PY 0.00000 0.00000 0.00000 0.00000 1.57406 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47879 52 17 O 1S 0.00000 1.86927 53 1PX 0.00000 0.00000 1.62724 54 1PY 0.00000 0.00000 0.00000 1.57792 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.50195 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84157 57 19 H 1S 0.00000 0.84157 Gross orbital populations: 1 1 1 C 1S 1.09017 2 1PX 0.95139 3 1PY 0.94966 4 1PZ 0.95514 5 2 C 1S 1.09017 6 1PX 0.95139 7 1PY 0.94966 8 1PZ 0.95513 9 3 C 1S 1.11364 10 1PX 0.99162 11 1PY 1.07148 12 1PZ 0.99760 13 4 C 1S 1.10788 14 1PX 1.02368 15 1PY 0.99063 16 1PZ 1.01084 17 5 C 1S 1.10788 18 1PX 1.02369 19 1PY 0.99063 20 1PZ 1.01085 21 6 C 1S 1.11364 22 1PX 0.99161 23 1PY 1.07148 24 1PZ 0.99759 25 7 C 1S 1.12549 26 1PX 1.06552 27 1PY 1.12159 28 1PZ 1.05647 29 8 C 1S 1.12548 30 1PX 1.06553 31 1PY 1.12159 32 1PZ 1.05648 33 9 H 1S 0.84757 34 10 H 1S 0.85164 35 11 H 1S 0.85164 36 12 H 1S 0.84757 37 13 H 1S 0.83600 38 14 H 1S 0.83601 39 15 S 1S 1.90423 40 1PX 0.86366 41 1PY 0.75578 42 1PZ 0.79477 43 1D 0 0.22358 44 1D+1 0.19539 45 1D-1 0.07290 46 1D+2 0.02681 47 1D-2 0.01961 48 16 O 1S 1.86910 49 1PX 1.64577 50 1PY 1.57406 51 1PZ 1.47879 52 17 O 1S 1.86927 53 1PX 1.62724 54 1PY 1.57792 55 1PZ 1.50195 56 18 H 1S 0.84157 57 19 H 1S 0.84157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946363 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133026 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133037 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174321 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369072 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369085 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847567 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847565 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836005 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836006 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567730 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841570 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841573 Mulliken charges: 1 1 C 0.053637 2 C 0.053652 3 C -0.174336 4 C -0.133026 5 C -0.133037 6 C -0.174321 7 C -0.369072 8 C -0.369085 9 H 0.152433 10 H 0.148357 11 H 0.148359 12 H 0.152435 13 H 0.163995 14 H 0.163994 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.158430 19 H 0.158427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053637 2 C 0.053652 3 C -0.021903 4 C 0.015332 5 C 0.015322 6 C -0.021886 7 C -0.046647 8 C -0.046664 15 S 1.143274 16 O -0.567730 17 O -0.576386 APT charges: 1 1 C 0.053637 2 C 0.053652 3 C -0.174336 4 C -0.133026 5 C -0.133037 6 C -0.174321 7 C -0.369072 8 C -0.369085 9 H 0.152433 10 H 0.148357 11 H 0.148359 12 H 0.152435 13 H 0.163995 14 H 0.163994 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.158430 19 H 0.158427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053637 2 C 0.053652 3 C -0.021903 4 C 0.015332 5 C 0.015322 6 C -0.021886 7 C -0.046647 8 C -0.046664 15 S 1.143274 16 O -0.567730 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= -0.0025 Z= -0.6505 Tot= 2.5799 N-N= 3.206014511636D+02 E-N=-5.697956248189D+02 KE=-3.403485558671D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895381 2 O -1.121863 -0.873058 3 O -1.094147 -1.101098 4 O -1.017181 -1.019968 5 O -0.994650 -1.002783 6 O -0.906933 -0.907956 7 O -0.840113 -0.851644 8 O -0.771722 -0.772041 9 O -0.737627 -0.582190 10 O -0.723755 -0.732246 11 O -0.632516 -0.623084 12 O -0.609733 -0.576158 13 O -0.596709 -0.609222 14 O -0.562325 -0.375240 15 O -0.547342 -0.372365 16 O -0.542492 -0.357018 17 O -0.531746 -0.524286 18 O -0.528217 -0.496879 19 O -0.510534 -0.527122 20 O -0.497531 -0.491150 21 O -0.490889 -0.487274 22 O -0.452403 -0.442528 23 O -0.442904 -0.264095 24 O -0.441916 -0.261695 25 O -0.430907 -0.438702 26 O -0.404430 -0.419053 27 O -0.403322 -0.415582 28 O -0.352844 -0.239521 29 O -0.323806 -0.358086 30 V -0.033125 -0.311497 31 V -0.016111 -0.111599 32 V 0.013976 -0.076658 33 V 0.033614 -0.272538 34 V 0.034334 -0.267731 35 V 0.089802 -0.236002 36 V 0.112315 0.002803 37 V 0.135372 -0.217724 38 V 0.138515 -0.212095 39 V 0.149485 -0.227468 40 V 0.163505 -0.195484 41 V 0.184975 -0.199273 42 V 0.192495 -0.205129 43 V 0.194110 -0.222465 44 V 0.207363 -0.208130 45 V 0.210345 -0.222042 46 V 0.213361 -0.238136 47 V 0.215395 -0.234771 48 V 0.218523 -0.238092 49 V 0.220342 -0.200918 50 V 0.222639 -0.219949 51 V 0.223673 -0.242324 52 V 0.235630 -0.243743 53 V 0.305938 -0.036799 54 V 0.313182 -0.113555 55 V 0.315887 -0.087411 56 V 0.328452 -0.090410 57 V 0.353981 -0.037956 Total kinetic energy from orbitals=-3.403485558671D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.163 0.004 70.631 -51.868 0.006 77.916 This type of calculation cannot be archived. PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 6 minutes 56.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:44:11 2018.