Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2428. 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 \ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25726 0.12132 -0.7446 C 1.25728 0.1214 0.74456 C 0.02367 0.70211 1.3319 C -0.57129 1.79904 0.70531 C -0.5713 1.79898 -0.70547 C 0.02365 0.70198 -1.33196 C 2.2566 -0.34152 -1.50517 C 2.25666 -0.34131 1.50516 H -0.15422 0.50911 2.39053 H -1.16069 2.52271 1.26231 H -1.1607 2.5226 -1.26253 H -0.15426 0.5089 -2.39057 H 3.16691 -0.76147 -1.10071 H 3.16697 -0.76128 1.10073 H 2.23754 -0.33355 -2.58518 H 2.23763 -0.33322 2.58517 S -1.14088 -0.72773 0.00006 O -2.52994 -0.3779 0. O -0.66008 -2.07237 0.00012 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 1.257255 0.121318 -0.744595 2 6 0 1.257277 0.121404 0.744561 3 6 0 0.023666 0.702105 1.331895 4 6 0 -0.571293 1.799042 0.705309 5 6 0 -0.571299 1.798980 -0.705469 6 6 0 0.023645 0.701984 -1.331962 7 6 0 2.256602 -0.341523 -1.505165 8 6 0 2.256660 -0.341314 1.505158 9 1 0 -0.154224 0.509114 2.390526 10 1 0 -1.160690 2.522707 1.262313 11 1 0 -1.160697 2.522598 -1.262532 12 1 0 -0.154260 0.508900 -2.390573 13 1 0 3.166913 -0.761468 -1.100714 14 1 0 3.166972 -0.761280 1.100730 15 1 0 2.237540 -0.333551 -2.585177 16 1 0 2.237628 -0.333215 2.585169 17 16 0 -1.140883 -0.727728 0.000057 18 8 0 -2.529941 -0.377896 0.000001 19 8 0 -0.660076 -2.072370 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489156 0.000000 3 C 2.484123 1.484578 0.000000 4 C 2.874120 2.481870 1.396373 0.000000 5 C 2.481872 2.874115 2.389136 1.410778 0.000000 6 C 1.484576 2.484123 2.663857 2.389134 1.396371 7 C 1.338426 2.504839 3.758201 4.179139 3.635697 8 C 2.504841 1.338425 2.470831 3.635684 4.179125 9 H 3.460006 2.202693 1.090683 2.162826 3.379777 10 H 3.954846 3.446866 2.173047 1.086892 2.177918 11 H 3.446868 3.954839 3.383484 2.177918 1.086891 12 H 2.202689 3.460008 3.731723 3.379773 2.162823 13 H 2.133759 2.798430 4.235521 4.877716 4.548224 14 H 2.798432 2.133758 3.474954 4.548212 4.877700 15 H 2.134387 3.500722 4.617063 4.823359 3.996319 16 H 3.500723 2.134386 2.746673 3.996302 4.823342 17 S 2.650745 2.650751 2.274728 2.684470 2.684482 18 O 3.891849 3.891875 3.075915 3.012112 3.012102 19 O 3.007162 3.007172 3.152593 3.936116 3.936126 6 7 8 9 10 6 C 0.000000 7 C 2.470830 0.000000 8 C 3.758201 3.010323 0.000000 9 H 3.731723 4.659622 2.705451 0.000000 10 H 3.383481 5.247917 4.465408 2.518014 0.000000 11 H 2.173044 4.465422 5.247898 4.290913 2.524845 12 H 1.090683 2.705443 4.659626 4.781099 4.290909 13 H 3.474953 1.081018 2.792071 4.983281 5.924344 14 H 4.235521 2.792071 1.081019 3.782568 5.435010 15 H 2.746673 1.080210 4.090387 5.584643 5.874466 16 H 4.617063 4.090386 1.080209 2.543297 4.631933 17 S 2.274748 3.736007 3.736033 2.866638 3.486977 18 O 3.075885 5.017753 5.017807 3.485029 3.446995 19 O 3.152610 3.710622 3.710667 3.554433 4.791501 11 12 13 14 15 11 H 0.000000 12 H 2.518009 0.000000 13 H 5.435024 3.782560 0.000000 14 H 5.924321 4.983286 2.201444 0.000000 15 H 4.631953 2.543286 1.802908 3.825272 0.000000 16 H 5.874443 5.584648 3.825272 1.802908 5.170346 17 S 3.486996 2.866668 4.446340 4.446372 4.272301 18 O 3.446982 3.484984 5.814881 5.814930 5.423466 19 O 4.791517 3.554463 4.192391 4.192446 4.254811 16 17 18 19 16 H 0.000000 17 S 4.272327 0.000000 18 O 5.423542 1.432433 0.000000 19 O 4.254860 1.428019 2.523418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558232 0.9999502 0.9241366 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.375867629201 0.229257794989 -1.407080629916 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.375909203176 0.229420311437 1.407016379227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.044722258661 1.326786166530 2.516916787760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.079587311635 3.399696681559 1.332840849059 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 -1.079598649991 3.399579518539 -1.333143205241 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 0.044682574412 1.326557509668 -2.517043399411 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 4.264359770922 -0.645384938082 -2.844349634805 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 4.264469375038 -0.644989985320 2.844336406722 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 -0.291441123118 0.962086030418 4.517439453543 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 -2.193386225179 4.767225343514 2.385425863981 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 -2.193399453262 4.767019363365 -2.385839714004 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 -0.291509153259 0.961681629026 -4.517528270671 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 5.984598256675 -1.438965978956 -2.080048010633 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 5.984709750517 -1.438610710443 2.080078246251 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 H15 Shell 15 S 6 bf 39 - 39 4.228337811377 -0.630320041350 -4.885276535035 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 H16 Shell 16 S 6 bf 40 - 40 4.228504107277 -0.629685093369 4.885261417226 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.155956419665 -1.375206619233 0.000107714390 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 O18 Shell 18 SP 6 bf 50 - 53 -4.780895622359 -0.714119946713 0.000001889726 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 O19 Shell 19 SP 6 bf 54 - 57 -1.247362866891 -3.916211746008 0.000222987684 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0964118885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.177621670927E-01 A.U. after 19 cycles NFock= 18 Conv=0.72D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.57D-03 Max=7.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.69D-04 Max=6.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.19D-04 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.76D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.33D-06 Max=8.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.33D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.40D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.87D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.75D-09 Max=1.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55149 -0.53566 -0.53545 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43753 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00736 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12741 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27940 0.28035 Alpha virt. eigenvalues -- 0.28701 0.29232 0.32706 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 1 1 C 1S 0.09110 0.34481 -0.10451 0.33239 -0.31577 2 1PX -0.03977 -0.06123 -0.00825 0.14932 -0.00493 3 1PY 0.00503 0.03739 0.01994 -0.07836 0.00093 4 1PZ 0.01789 0.04870 -0.01475 0.01429 0.20993 5 2 C 1S 0.09110 0.34482 -0.10451 0.33239 0.31576 6 1PX -0.03977 -0.06124 -0.00825 0.14933 0.00494 7 1PY 0.00503 0.03739 0.01995 -0.07836 -0.00090 8 1PZ -0.01789 -0.04870 0.01474 -0.01429 0.20993 9 3 C 1S 0.11676 0.33791 -0.00255 -0.09213 0.35440 10 1PX -0.01461 0.02888 -0.04350 0.12154 0.06299 11 1PY -0.01352 0.03850 0.03314 -0.11485 -0.00750 12 1PZ -0.04907 -0.11537 -0.00240 0.04386 0.01568 13 4 C 1S 0.09857 0.33993 0.06663 -0.33024 0.14766 14 1PX 0.01036 0.05768 -0.01454 0.00662 0.03959 15 1PY -0.04599 -0.10021 -0.00977 0.02539 -0.06486 16 1PZ -0.02170 -0.06850 -0.01723 0.07588 0.10456 17 5 C 1S 0.09857 0.33993 0.06664 -0.33024 -0.14766 18 1PX 0.01036 0.05768 -0.01454 0.00662 -0.03959 19 1PY -0.04599 -0.10020 -0.00977 0.02538 0.06487 20 1PZ 0.02170 0.06851 0.01723 -0.07588 0.10455 21 6 C 1S 0.11676 0.33791 -0.00255 -0.09213 -0.35440 22 1PX -0.01460 0.02888 -0.04350 0.12154 -0.06299 23 1PY -0.01352 0.03851 0.03314 -0.11486 0.00750 24 1PZ 0.04908 0.11537 0.00239 -0.04385 0.01568 25 7 C 1S 0.02403 0.14263 -0.06701 0.34087 -0.32958 26 1PX -0.01770 -0.06696 0.02292 -0.06616 0.10261 27 1PY 0.00568 0.03289 -0.00643 0.02892 -0.04790 28 1PZ 0.01100 0.05259 -0.02271 0.08992 -0.01665 29 8 C 1S 0.02402 0.14264 -0.06701 0.34087 0.32958 30 1PX -0.01770 -0.06696 0.02292 -0.06616 -0.10261 31 1PY 0.00568 0.03289 -0.00643 0.02891 0.04789 32 1PZ -0.01100 -0.05259 0.02271 -0.08992 -0.01665 33 9 H 1S 0.03627 0.10011 -0.00231 -0.01845 0.16692 34 10 H 1S 0.02550 0.09627 0.02633 -0.12446 0.06228 35 11 H 1S 0.02550 0.09627 0.02633 -0.12446 -0.06228 36 12 H 1S 0.03627 0.10011 -0.00230 -0.01845 -0.16692 37 13 H 1S 0.00672 0.04787 -0.02608 0.14730 -0.10053 38 14 H 1S 0.00672 0.04787 -0.02608 0.14730 0.10053 39 15 H 1S 0.00781 0.04628 -0.02116 0.11595 -0.14661 40 16 H 1S 0.00781 0.04628 -0.02116 0.11595 0.14661 41 17 S 1S 0.62810 -0.07736 0.00828 -0.00781 0.00000 42 1PX -0.12449 0.11192 -0.35008 -0.08604 0.00000 43 1PY -0.14043 0.16593 0.30974 0.01992 0.00000 44 1PZ 0.00000 -0.00001 -0.00002 0.00000 0.06986 45 1D 0 -0.06163 0.01900 -0.00064 -0.00264 0.00000 46 1D+1 0.00001 0.00000 0.00000 0.00000 0.00625 47 1D-1 -0.00001 0.00000 0.00000 0.00000 0.00638 48 1D+2 0.00414 0.00174 0.09210 0.02938 0.00000 49 1D-2 -0.05948 0.02985 0.00808 -0.00292 0.00000 50 18 O 1S 0.41209 -0.13343 0.57725 0.17153 0.00000 51 1PX 0.24162 -0.04704 0.18960 0.03853 0.00000 52 1PY -0.08227 0.04799 -0.01692 -0.01957 0.00000 53 1PZ 0.00001 0.00000 0.00001 0.00000 0.01570 54 19 O 1S 0.42083 -0.19669 -0.56240 -0.11004 0.00000 55 1PX -0.10703 0.05573 0.03065 0.00360 0.00000 56 1PY 0.23456 -0.06417 -0.17916 -0.03011 0.00000 57 1PZ -0.00001 0.00000 0.00001 0.00000 0.01696 6 7 8 9 10 O O O O O Eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 1 1 C 1S -0.11970 -0.12155 0.23372 -0.04584 0.19051 2 1PX -0.15556 0.23552 0.02927 0.02090 -0.15524 3 1PY 0.08019 -0.08182 0.00047 -0.06960 0.04925 4 1PZ 0.08321 -0.07993 0.30640 0.04344 -0.10143 5 2 C 1S 0.11970 -0.12156 0.23373 -0.04583 -0.19051 6 1PX 0.15557 0.23551 0.02926 0.02090 0.15524 7 1PY -0.08017 -0.08180 0.00043 -0.06961 -0.04925 8 1PZ 0.08322 0.07993 -0.30640 -0.04343 -0.10143 9 3 C 1S -0.31690 -0.20446 -0.26492 -0.10824 -0.13753 10 1PX 0.11286 -0.09028 0.07702 -0.08523 -0.19288 11 1PY -0.12131 0.12462 0.00264 -0.06954 0.21766 12 1PZ -0.00375 0.01544 -0.19795 -0.08159 -0.02266 13 4 C 1S -0.27863 0.30983 0.07925 -0.00746 0.26458 14 1PX -0.02590 -0.09769 -0.02881 -0.06322 -0.05932 15 1PY 0.07668 0.14630 0.10962 -0.00867 0.05440 16 1PZ -0.18830 -0.12968 -0.18144 -0.07149 0.16928 17 5 C 1S 0.27865 0.30981 0.07925 -0.00745 -0.26458 18 1PX 0.02589 -0.09769 -0.02881 -0.06322 0.05933 19 1PY -0.07669 0.14632 0.10964 -0.00866 -0.05439 20 1PZ -0.18829 0.12967 0.18143 0.07149 0.16928 21 6 C 1S 0.31689 -0.20447 -0.26492 -0.10824 0.13752 22 1PX -0.11286 -0.09027 0.07703 -0.08523 0.19288 23 1PY 0.12132 0.12461 0.00266 -0.06953 -0.21766 24 1PZ -0.00376 -0.01545 0.19795 0.08160 -0.02264 25 7 C 1S -0.33865 0.29340 -0.18840 0.04331 -0.23386 26 1PX 0.02152 0.07430 -0.05414 0.04727 -0.18649 27 1PY -0.00822 -0.02652 0.02987 -0.04213 0.07809 28 1PZ -0.01256 -0.00180 0.17648 0.00847 0.06660 29 8 C 1S 0.33866 0.29338 -0.18840 0.04331 0.23386 30 1PX -0.02152 0.07430 -0.05414 0.04727 0.18649 31 1PY 0.00821 -0.02651 0.02985 -0.04213 -0.07808 32 1PZ -0.01256 0.00180 -0.17648 -0.00847 0.06661 33 9 H 1S -0.14249 -0.08510 -0.24371 -0.08271 -0.08066 34 10 H 1S -0.14213 0.18727 0.03303 -0.00972 0.21560 35 11 H 1S 0.14214 0.18726 0.03303 -0.00971 -0.21560 36 12 H 1S 0.14249 -0.08510 -0.24371 -0.08271 0.08065 37 13 H 1S -0.14107 0.18121 -0.08991 0.05700 -0.19843 38 14 H 1S 0.14107 0.18120 -0.08991 0.05700 0.19843 39 15 H 1S -0.14872 0.13595 -0.19074 0.01428 -0.15124 40 16 H 1S 0.14873 0.13594 -0.19075 0.01428 0.15124 41 17 S 1S -0.00001 -0.10137 -0.06790 0.49698 0.00000 42 1PX 0.00000 -0.07315 -0.01258 0.07364 0.00000 43 1PY -0.00001 -0.07594 -0.02616 0.08702 0.00000 44 1PZ -0.06802 0.00000 0.00000 0.00000 -0.06077 45 1D 0 0.00000 -0.00777 -0.00959 0.01132 0.00000 46 1D+1 -0.00366 0.00000 0.00000 0.00000 -0.00731 47 1D-1 -0.00852 0.00000 0.00000 0.00000 -0.00035 48 1D+2 0.00000 -0.01078 0.00665 -0.00194 0.00000 49 1D-2 0.00000 -0.01379 -0.00375 0.00755 0.00000 50 18 O 1S 0.00000 0.05028 0.08246 -0.48603 -0.00001 51 1PX 0.00000 -0.02126 -0.02889 0.27170 0.00000 52 1PY 0.00000 -0.01003 -0.00181 -0.03517 0.00000 53 1PZ -0.02023 0.00000 0.00000 0.00001 -0.01958 54 19 O 1S 0.00001 0.12837 0.04485 -0.47465 0.00000 55 1PX 0.00000 -0.02354 0.00955 -0.06323 0.00000 56 1PY 0.00000 -0.02572 -0.01970 0.26194 0.00000 57 1PZ -0.01539 0.00000 0.00000 -0.00001 -0.02991 11 12 13 14 15 O O O O O Eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 1 1 C 1S 0.10606 0.21680 0.02354 -0.01328 -0.03579 2 1PX 0.08639 0.11109 -0.17899 -0.15714 -0.05863 3 1PY -0.07183 -0.01375 0.07253 -0.18344 0.08001 4 1PZ -0.07154 -0.09383 -0.25469 0.07525 -0.00123 5 2 C 1S 0.10605 -0.21681 0.02349 -0.01327 0.03579 6 1PX 0.08639 -0.11105 -0.17902 -0.15713 0.05862 7 1PY -0.07182 0.01372 0.07257 -0.18345 -0.08002 8 1PZ 0.07154 -0.09389 0.25466 -0.07522 -0.00122 9 3 C 1S 0.01788 0.16035 -0.07061 -0.00837 -0.06551 10 1PX 0.02355 -0.10779 0.25359 -0.10114 -0.10313 11 1PY -0.07758 -0.11562 -0.15392 -0.26926 -0.07810 12 1PZ 0.27776 0.18784 -0.08705 0.01340 -0.07260 13 4 C 1S 0.04666 -0.17794 0.02421 -0.03014 0.02944 14 1PX -0.19554 0.03971 0.00186 -0.25303 -0.07458 15 1PY 0.28354 -0.11598 0.15757 0.05044 0.01776 16 1PZ 0.15729 -0.09566 -0.26529 -0.05784 0.00802 17 5 C 1S 0.04667 0.17794 0.02425 -0.03014 -0.02944 18 1PX -0.19554 -0.03972 0.00185 -0.25302 0.07456 19 1PY 0.28353 0.11594 0.15762 0.05044 -0.01775 20 1PZ -0.15731 -0.09572 0.26525 0.05784 0.00803 21 6 C 1S 0.01787 -0.16033 -0.07064 -0.00836 0.06551 22 1PX 0.02355 0.10773 0.25361 -0.10115 0.10313 23 1PY -0.07760 0.11566 -0.15389 -0.26926 0.07808 24 1PZ -0.27774 0.18781 0.08710 -0.01337 -0.07261 25 7 C 1S -0.09330 -0.06313 0.02996 0.00451 -0.00994 26 1PX -0.21403 -0.23409 -0.17060 0.04821 0.03450 27 1PY 0.08461 0.12529 0.07337 -0.15357 0.01317 28 1PZ 0.10359 0.21927 -0.28706 -0.03065 -0.13788 29 8 C 1S -0.09329 0.06312 0.02998 0.00451 0.00994 30 1PX -0.21403 0.23415 -0.17054 0.04821 -0.03450 31 1PY 0.08458 -0.12528 0.07337 -0.15356 -0.01319 32 1PZ -0.10359 0.21922 0.28711 0.03067 -0.13787 33 9 H 1S 0.18789 0.23267 -0.09462 0.05007 -0.06237 34 10 H 1S 0.26614 -0.18774 -0.00853 0.08246 0.05674 35 11 H 1S 0.26614 0.18774 -0.00848 0.08245 -0.05674 36 12 H 1S 0.18788 -0.23265 -0.09467 0.05007 0.06237 37 13 H 1S -0.16431 -0.13650 -0.17318 0.06630 -0.02001 38 14 H 1S -0.16430 0.13654 -0.17315 0.06630 0.02001 39 15 H 1S -0.10725 -0.17892 0.19883 0.02442 0.09189 40 16 H 1S -0.10724 0.17888 0.19888 0.02443 -0.09188 41 17 S 1S 0.04307 0.00000 0.00487 0.05445 0.00001 42 1PX -0.05511 0.00000 0.01167 0.30360 0.00000 43 1PY -0.08580 0.00002 -0.04122 0.26026 0.00004 44 1PZ 0.00001 0.17259 0.00002 -0.00003 0.55824 45 1D 0 0.00282 0.00000 -0.00337 0.01059 0.00000 46 1D+1 0.00000 -0.00190 0.00000 0.00000 -0.03441 47 1D-1 0.00000 -0.00105 0.00000 0.00000 -0.03830 48 1D+2 0.00554 0.00000 0.00549 0.00395 0.00000 49 1D-2 -0.00344 0.00000 0.00254 -0.04605 0.00000 50 18 O 1S -0.07526 0.00001 0.02158 0.19334 0.00001 51 1PX 0.05056 -0.00001 -0.02348 -0.13547 -0.00002 52 1PY -0.07255 0.00002 -0.02952 0.34459 0.00004 53 1PZ 0.00001 0.11159 0.00001 -0.00004 0.51061 54 19 O 1S -0.11250 0.00001 -0.05288 0.10239 0.00001 55 1PX -0.07024 0.00001 -0.01620 0.36210 0.00001 56 1PY 0.07355 0.00000 0.04751 0.02271 0.00002 57 1PZ 0.00000 0.11084 0.00001 -0.00002 0.51351 16 17 18 19 20 O O O O O Eigenvalues -- -0.55149 -0.53566 -0.53545 -0.52058 -0.50464 1 1 C 1S 0.00972 0.03253 -0.04583 0.02466 0.04047 2 1PX -0.16510 -0.17850 0.17723 0.11098 0.05433 3 1PY 0.10672 0.12659 -0.13313 -0.03484 0.05075 4 1PZ 0.17197 0.01698 -0.17171 0.04191 0.07266 5 2 C 1S 0.00972 -0.03251 -0.04584 -0.02466 0.04047 6 1PX -0.16510 0.17843 0.17731 -0.11098 0.05434 7 1PY 0.10669 -0.12653 -0.13315 0.03483 0.05074 8 1PZ -0.17198 0.01693 0.17173 0.04190 -0.07267 9 3 C 1S 0.02663 -0.06129 -0.01101 -0.09127 -0.06990 10 1PX 0.12205 -0.10615 -0.12174 0.09704 -0.06889 11 1PY 0.01799 -0.11681 0.06121 -0.08458 0.19032 12 1PZ 0.01500 0.43536 -0.00667 0.01483 -0.17971 13 4 C 1S 0.00003 -0.03675 0.03070 0.04653 -0.01482 14 1PX 0.03493 -0.16653 0.07248 -0.10943 -0.02912 15 1PY 0.16566 0.20139 -0.16567 0.18166 -0.03584 16 1PZ 0.12448 0.02263 -0.10503 0.02927 0.41462 17 5 C 1S 0.00003 0.03674 0.03071 -0.04653 -0.01482 18 1PX 0.03493 0.16650 0.07255 0.10943 -0.02912 19 1PY 0.16565 -0.20133 -0.16574 -0.18166 -0.03588 20 1PZ -0.12450 0.02262 0.10506 0.02928 -0.41462 21 6 C 1S 0.02663 0.06130 -0.01098 0.09127 -0.06991 22 1PX 0.12205 0.10621 -0.12170 -0.09705 -0.06887 23 1PY 0.01799 0.11682 0.06126 0.08458 0.19034 24 1PZ -0.01500 0.43534 0.00684 0.01482 0.17971 25 7 C 1S -0.00034 0.01082 0.00515 0.03609 0.02585 26 1PX 0.23604 0.11410 -0.20356 0.18449 -0.12206 27 1PY -0.09281 -0.02597 0.06171 -0.07398 0.10473 28 1PZ -0.07317 -0.13829 0.11787 0.42671 -0.21372 29 8 C 1S -0.00034 -0.01082 0.00515 -0.03609 0.02585 30 1PX 0.23604 -0.11403 -0.20360 -0.18449 -0.12206 31 1PY -0.09279 0.02592 0.06169 0.07402 0.10475 32 1PZ 0.07317 -0.13825 -0.11793 0.42671 0.21370 33 9 H 1S 0.01022 0.29970 -0.00726 -0.03027 -0.18624 34 10 H 1S 0.11188 0.15152 -0.13231 0.17218 0.14772 35 11 H 1S 0.11188 -0.15147 -0.13237 -0.17218 0.14773 36 12 H 1S 0.01022 -0.29969 -0.00737 0.03027 -0.18625 37 13 H 1S 0.15264 0.04713 -0.11081 0.24687 -0.16205 38 14 H 1S 0.15264 -0.04708 -0.11083 -0.24687 -0.16205 39 15 H 1S 0.05159 0.09580 -0.08206 -0.29110 0.17096 40 16 H 1S 0.05159 -0.09577 -0.08210 0.29111 0.17095 41 17 S 1S -0.02844 -0.00001 0.01878 0.00000 0.04522 42 1PX 0.10064 -0.00005 0.23056 0.00000 0.09717 43 1PY -0.27606 0.00002 -0.11683 0.00000 0.08805 44 1PZ 0.00002 -0.06568 -0.00001 0.07578 0.00000 45 1D 0 -0.00236 0.00000 -0.00011 0.00000 -0.01218 46 1D+1 0.00000 -0.00135 0.00000 -0.00693 0.00000 47 1D-1 0.00000 -0.00137 0.00000 -0.01460 0.00000 48 1D+2 -0.04077 0.00001 -0.07106 0.00000 -0.00538 49 1D-2 0.01989 0.00001 -0.02407 0.00000 -0.05604 50 18 O 1S 0.19581 -0.00005 0.24239 0.00000 0.02993 51 1PX -0.36564 0.00008 -0.40182 0.00000 0.02329 52 1PY -0.15214 -0.00003 0.09846 0.00000 0.20136 53 1PZ 0.00000 -0.05598 -0.00003 0.08649 -0.00001 54 19 O 1S -0.27931 0.00004 -0.21190 0.00000 0.00527 55 1PX -0.15860 -0.00001 0.01538 0.00000 0.16537 56 1PY 0.37238 -0.00008 0.41509 0.00000 0.09976 57 1PZ -0.00001 -0.05730 -0.00003 0.10102 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43753 -0.43594 1 1 C 1S -0.04076 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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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.675422 Mulliken charges: 1 1 C 0.039093 2 C 0.039090 3 C -0.241617 4 C -0.144007 5 C -0.143983 6 C -0.241634 7 C -0.344876 8 C -0.344875 9 H 0.162058 10 H 0.160487 11 H 0.160485 12 H 0.162060 13 H 0.163877 14 H 0.163878 15 H 0.160117 16 H 0.160116 17 S 1.451561 18 O -0.686407 19 O -0.675422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039093 2 C 0.039090 3 C -0.079559 4 C 0.016480 5 C 0.016502 6 C -0.079574 7 C -0.020882 8 C -0.020881 17 S 1.451561 18 O -0.686407 19 O -0.675422 APT charges: 1 1 C 0.039093 2 C 0.039090 3 C -0.241617 4 C -0.144007 5 C -0.143983 6 C -0.241634 7 C -0.344876 8 C -0.344875 9 H 0.162058 10 H 0.160487 11 H 0.160485 12 H 0.162060 13 H 0.163877 14 H 0.163878 15 H 0.160117 16 H 0.160116 17 S 1.451561 18 O -0.686407 19 O -0.675422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039093 2 C 0.039090 3 C -0.079559 4 C 0.016480 5 C 0.016502 6 C -0.079574 7 C -0.020882 8 C -0.020881 17 S 1.451561 18 O -0.686407 19 O -0.675422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0469 Y= 1.8345 Z= 0.0000 Tot= 2.7487 N-N= 3.470964118885D+02 E-N=-6.220142797295D+02 KE=-3.451050353882D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186481 -0.936714 2 O -1.119977 -1.094121 3 O -1.089649 -0.877674 4 O -1.022313 -1.011792 5 O -0.997693 -1.002554 6 O -0.904850 -0.908445 7 O -0.864094 -0.863568 8 O -0.777378 -0.774022 9 O -0.737922 -0.626058 10 O -0.729579 -0.733718 11 O -0.644060 -0.627467 12 O -0.617331 -0.617731 13 O -0.613764 -0.577958 14 O -0.572743 -0.484887 15 O -0.554376 -0.415055 16 O -0.551486 -0.451070 17 O -0.535665 -0.520530 18 O -0.535447 -0.432065 19 O -0.520581 -0.528233 20 O -0.504636 -0.478532 21 O -0.471239 -0.405199 22 O -0.465888 -0.452445 23 O -0.443898 -0.422679 24 O -0.437525 -0.272599 25 O -0.435943 -0.314786 26 O -0.411888 -0.377114 27 O -0.398819 -0.399591 28 O -0.340164 -0.293607 29 O -0.330870 -0.355039 30 V -0.050511 -0.282268 31 V -0.014186 -0.177847 32 V 0.007364 -0.278221 33 V 0.032103 -0.242916 34 V 0.055991 -0.093527 35 V 0.066898 -0.244237 36 V 0.095031 -0.055714 37 V 0.122202 -0.216881 38 V 0.127414 -0.223671 39 V 0.141470 -0.235547 40 V 0.150975 -0.183120 41 V 0.158076 -0.210101 42 V 0.176860 -0.241725 43 V 0.187530 -0.242365 44 V 0.196710 -0.182542 45 V 0.198945 -0.214068 46 V 0.203784 -0.241561 47 V 0.206202 -0.247306 48 V 0.208459 -0.229833 49 V 0.209609 -0.229034 50 V 0.216336 -0.222804 51 V 0.217948 -0.265254 52 V 0.228986 -0.250593 53 V 0.279401 -0.094778 54 V 0.280352 -0.129487 55 V 0.287015 -0.115139 56 V 0.292316 -0.087331 57 V 0.327065 -0.036837 Total kinetic energy from orbitals=-3.451050353882D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.480 -25.532 89.800 0.002 0.000 83.434 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000197 -0.000002331 -0.000000082 2 6 -0.000000587 -0.000002331 0.000000220 3 6 0.000003685 -0.000003685 0.000003931 4 6 -0.000002698 0.000006612 -0.000003414 5 6 -0.000003339 0.000005795 0.000004679 6 6 0.000005244 -0.000004640 -0.000004228 7 6 0.000000058 0.000001342 -0.000000058 8 6 -0.000000144 0.000000857 -0.000000347 9 1 -0.000000001 -0.000000587 0.000000002 10 1 -0.000000507 0.000000027 -0.000000240 11 1 -0.000000882 0.000000299 0.000000117 12 1 -0.000000384 -0.000000875 -0.000000163 13 1 0.000000174 -0.000000157 0.000000080 14 1 0.000000205 0.000000068 0.000000019 15 1 -0.000000052 -0.000000082 0.000000259 16 1 -0.000000001 -0.000000056 0.000000016 17 16 -0.000000970 -0.000001075 -0.000002456 18 8 0.000000360 -0.000000062 0.000001061 19 8 0.000000037 0.000000883 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006612 RMS 0.000002160 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 0.2744 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 1.306503 0.143949 -0.744757 2 6 0 1.306525 0.144035 0.744720 3 6 0 0.059307 0.706449 1.322977 4 6 0 -0.524419 1.824015 0.700611 5 6 0 -0.524425 1.823953 -0.700774 6 6 0 0.059286 0.706329 -1.323045 7 6 0 2.305184 -0.317901 -1.505954 8 6 0 2.305242 -0.317691 1.505944 9 1 0 -0.117779 0.519746 2.382886 10 1 0 -1.096637 2.553635 1.267018 11 1 0 -1.096645 2.553525 -1.267241 12 1 0 -0.117816 0.519532 -2.382934 13 1 0 3.217165 -0.734746 -1.101931 14 1 0 3.217223 -0.734557 1.101943 15 1 0 2.284566 -0.311550 -2.585912 16 1 0 2.284654 -0.311214 2.585902 17 16 0 -1.085455 -0.695401 0.000055 18 8 0 -2.478798 -0.356147 0.000000 19 8 0 -0.613185 -2.045264 0.000117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489477 0.000000 3 C 2.479400 1.485342 0.000000 4 C 2.874715 2.485283 1.406069 0.000000 5 C 2.485286 2.874710 2.384351 1.401385 0.000000 6 C 1.485341 2.479401 2.646022 2.384349 1.406067 7 C 1.337943 2.505243 3.754478 4.178922 3.639030 8 C 2.505244 1.337942 2.475189 3.639018 4.178907 9 H 3.457159 2.203040 1.090699 2.167146 3.372725 10 H 3.953341 3.442986 2.179779 1.086552 2.175332 11 H 3.442987 3.953334 3.384840 2.175332 1.086552 12 H 2.203036 3.457161 3.714847 3.372722 2.167143 13 H 2.133145 2.798735 4.234298 4.878100 4.550534 14 H 2.798737 2.133144 3.478188 4.550522 4.878084 15 H 2.133996 3.501033 4.611672 4.822061 4.000569 16 H 3.501034 2.133996 2.753686 4.000552 4.822043 17 S 2.642104 2.642110 2.241826 2.674509 2.674521 18 O 3.890150 3.890175 3.053089 3.010575 3.010564 19 O 3.005444 3.005454 3.126360 3.933178 3.933188 6 7 8 9 10 6 C 0.000000 7 C 2.475188 0.000000 8 C 3.754479 3.011899 0.000000 9 H 3.714847 4.657841 2.709494 0.000000 10 H 3.384838 5.244757 4.458069 2.517941 0.000000 11 H 2.179776 4.458083 5.244737 4.291603 2.534259 12 H 1.090698 2.709486 4.657845 4.765819 4.291598 13 H 3.478187 1.081066 2.794020 4.983929 5.918974 14 H 4.234299 2.794020 1.081066 3.786335 5.426680 15 H 2.753685 1.080173 4.091914 5.581332 5.872554 16 H 4.611672 4.091913 1.080173 2.550176 4.623845 17 S 2.241845 3.729209 3.729235 2.844444 3.487342 18 O 3.053060 5.015560 5.015614 3.466950 3.461579 19 O 3.126377 3.710648 3.710693 3.535858 4.794646 11 12 13 14 15 11 H 0.000000 12 H 2.517937 0.000000 13 H 5.426693 3.786327 0.000000 14 H 5.918950 4.983933 2.203874 0.000000 15 H 4.623866 2.550164 1.803063 3.827409 0.000000 16 H 5.872531 5.581337 3.827409 1.803063 5.171814 17 S 3.487360 2.844472 4.441672 4.441704 4.265162 18 O 3.461566 3.466904 5.813913 5.813960 5.420201 19 O 4.794662 3.535887 4.195658 4.195713 4.253266 16 17 18 19 16 H 0.000000 17 S 4.265189 0.000000 18 O 5.420275 1.434050 0.000000 19 O 4.253315 1.430094 2.516670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4630058 1.0028526 0.9271307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3992185885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.090853 0.042852 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173239396761E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.63D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.70D-04 Max=6.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.38D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.73D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.64D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.84D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.99D-09 Max=9.24D-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 0.000360365 0.000073349 -0.000132978 2 6 0.000359895 0.000073345 0.000133126 3 6 -0.003174606 -0.005204266 -0.002343250 4 6 -0.000511404 0.000905317 -0.001338119 5 6 -0.000512025 0.000904627 0.001339320 6 6 -0.003172973 -0.005204948 0.002343536 7 6 0.000124201 0.000245757 -0.000170213 8 6 0.000123958 0.000245309 0.000169788 9 1 -0.000208176 -0.000213170 -0.000156492 10 1 0.000448928 0.000122835 0.000064133 11 1 0.000448549 0.000123087 -0.000064271 12 1 -0.000208583 -0.000213465 0.000156356 13 1 0.000042889 0.000077944 -0.000027777 14 1 0.000042911 0.000078177 0.000027871 15 1 -0.000021184 -0.000011055 -0.000013685 16 1 -0.000021136 -0.000011026 0.000013960 17 16 0.005024944 0.006715252 -0.000003192 18 8 0.001182673 -0.000294645 0.000001274 19 8 -0.000329225 0.001587577 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006715252 RMS 0.001710193 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 = 0.000003603 at pt 44 Maximum DWI gradient std dev = 0.022526400 at pt 35 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27439 NET REACTION COORDINATE UP TO THIS POINT = 0.27439 # 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 1.307907 0.144239 -0.745000 2 6 0 1.307927 0.144324 0.744963 3 6 0 0.047130 0.687679 1.313959 4 6 0 -0.525899 1.826679 0.695758 5 6 0 -0.525907 1.826615 -0.695920 6 6 0 0.047111 0.687559 -1.314025 7 6 0 2.305762 -0.317066 -1.506640 8 6 0 2.305818 -0.316857 1.506630 9 1 0 -0.127552 0.509566 2.375800 10 1 0 -1.079126 2.562178 1.272125 11 1 0 -1.079140 2.562063 -1.272347 12 1 0 -0.127593 0.509348 -2.375845 13 1 0 3.219150 -0.731330 -1.103031 14 1 0 3.219209 -0.731137 1.103043 15 1 0 2.283714 -0.312217 -2.586550 16 1 0 2.283801 -0.311882 2.586540 17 16 0 -1.078392 -0.686041 0.000050 18 8 0 -2.475644 -0.356918 0.000004 19 8 0 -0.614054 -2.040858 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489963 0.000000 3 C 2.474712 1.486136 0.000000 4 C 2.875627 2.489107 1.416988 0.000000 5 C 2.489110 2.875620 2.380160 1.391678 0.000000 6 C 1.486134 2.474711 2.627984 2.380160 1.416987 7 C 1.337390 2.505648 3.750561 4.179055 3.642936 8 C 2.505648 1.337390 2.479494 3.642922 4.179039 9 H 3.454475 2.203095 1.090753 2.171636 3.365823 10 H 3.951347 3.438304 2.187224 1.085918 2.172626 11 H 3.438308 3.951340 3.386853 2.172626 1.085918 12 H 2.203093 3.454476 3.698241 3.365822 2.171634 13 H 2.132523 2.799040 4.232864 4.878980 4.553490 14 H 2.799040 2.132523 3.481323 4.553476 4.878961 15 H 2.133509 3.501367 4.606091 4.821032 4.005378 16 H 3.501367 2.133509 2.760667 4.005360 4.821013 17 S 2.634176 2.634183 2.209132 2.665149 2.665155 18 O 3.888630 3.888652 3.030190 3.008932 3.008920 19 O 3.003961 3.003968 3.099719 3.930588 3.930596 6 7 8 9 10 6 C 0.000000 7 C 2.479491 0.000000 8 C 3.750561 3.013270 0.000000 9 H 3.698242 4.655929 2.712881 0.000000 10 H 3.386853 5.241092 4.449909 2.517301 0.000000 11 H 2.187223 4.449925 5.241072 4.292695 2.544471 12 H 1.090753 2.712875 4.655933 4.751645 4.292693 13 H 3.481321 1.081107 2.795763 4.984225 5.913014 14 H 4.232863 2.795762 1.081107 3.789467 5.417582 15 H 2.760664 1.080146 4.093242 5.578033 5.870282 16 H 4.606091 4.093242 1.080146 2.556132 4.614887 17 S 2.209146 3.722735 3.722762 2.824493 3.488424 18 O 3.030164 5.013323 5.013373 3.450904 3.477021 19 O 3.099737 3.710405 3.710446 3.519263 4.798149 11 12 13 14 15 11 H 0.000000 12 H 2.517298 0.000000 13 H 5.417600 3.789462 0.000000 14 H 5.912990 4.984230 2.206074 0.000000 15 H 4.614910 2.556123 1.803199 3.829327 0.000000 16 H 5.870258 5.578038 3.829327 1.803199 5.173090 17 S 3.488434 2.824509 4.437082 4.437116 4.258404 18 O 3.477003 3.450858 5.812705 5.812752 5.416987 19 O 4.798161 3.519289 4.198244 4.198299 4.251601 16 17 18 19 16 H 0.000000 17 S 4.258435 0.000000 18 O 5.417057 1.435491 0.000000 19 O 4.251646 1.432180 2.510214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4700301 1.0056827 0.9299588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6922828664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000186 0.000038 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 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) = 0.159470382005E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.56D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.55D-04 Max=5.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=3.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.59D-08 Max=4.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.69D-09 Max=9.40D-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 0.000767237 0.000157778 -0.000178876 2 6 0.000766922 0.000157720 0.000178932 3 6 -0.006817286 -0.010504853 -0.005054826 4 6 -0.000869142 0.001521086 -0.002307226 5 6 -0.000869352 0.001521093 0.002307308 6 6 -0.006817154 -0.010504630 0.005056035 7 6 0.000300105 0.000493509 -0.000373025 8 6 0.000299802 0.000493470 0.000373056 9 1 -0.000453916 -0.000471948 -0.000343834 10 1 0.000901496 0.000321506 0.000191914 11 1 0.000901405 0.000321457 -0.000191965 12 1 -0.000453919 -0.000471943 0.000343878 13 1 0.000095586 0.000166011 -0.000053675 14 1 0.000095561 0.000166041 0.000053661 15 1 -0.000043594 -0.000034925 -0.000030937 16 1 -0.000043625 -0.000034951 0.000030950 17 16 0.010387767 0.013863908 -0.000002807 18 8 0.002443656 -0.000533466 0.000001136 19 8 -0.000591550 0.003373136 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.013863908 RMS 0.003516799 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 = 0.000001553 at pt 25 Maximum DWI gradient std dev = 0.010757896 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 0.54869 # 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 1.309278 0.144532 -0.745259 2 6 0 1.309297 0.144617 0.745223 3 6 0 0.034863 0.668868 1.304869 4 6 0 -0.527337 1.829235 0.691391 5 6 0 -0.527345 1.829172 -0.691552 6 6 0 0.034844 0.668748 -1.304932 7 6 0 2.306313 -0.316177 -1.507325 8 6 0 2.306369 -0.315968 1.507314 9 1 0 -0.137215 0.499319 2.368658 10 1 0 -1.060815 2.570583 1.277419 11 1 0 -1.060830 2.570466 -1.277642 12 1 0 -0.137256 0.499101 -2.368703 13 1 0 3.221192 -0.727718 -1.104158 14 1 0 3.221251 -0.727525 1.104170 15 1 0 2.282768 -0.313021 -2.587196 16 1 0 2.282854 -0.312687 2.587186 17 16 0 -1.071447 -0.676754 0.000048 18 8 0 -2.472367 -0.357563 0.000005 19 8 0 -0.614760 -2.036284 0.000119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490482 0.000000 3 C 2.470240 1.487355 0.000000 4 C 2.876690 2.492802 1.427892 0.000000 5 C 2.492805 2.876682 2.376569 1.382943 0.000000 6 C 1.487353 2.470239 2.609801 2.376570 1.427891 7 C 1.336815 2.506061 3.746763 4.179320 3.646591 8 C 2.506061 1.336815 2.484075 3.646577 4.179303 9 H 3.451768 2.203124 1.090874 2.175799 3.359405 10 H 3.948961 3.433071 2.194945 1.085184 2.170514 11 H 3.433074 3.948953 3.389097 2.170513 1.085184 12 H 2.203122 3.451769 3.681518 3.359404 2.175797 13 H 2.131911 2.799378 4.231614 4.879905 4.556255 14 H 2.799377 2.131910 3.484719 4.556240 4.879886 15 H 2.133019 3.501727 4.600582 4.820279 4.009887 16 H 3.501727 2.133019 2.767897 4.009869 4.820260 17 S 2.626375 2.626382 2.176505 2.655935 2.655941 18 O 3.886947 3.886968 3.007063 3.007198 3.007187 19 O 3.002244 3.002251 3.072822 3.927816 3.927824 6 7 8 9 10 6 C 0.000000 7 C 2.484072 0.000000 8 C 3.746762 3.014639 0.000000 9 H 3.681519 4.653935 2.716194 0.000000 10 H 3.389098 5.236958 4.441054 2.516739 0.000000 11 H 2.194944 4.441071 5.236938 4.293975 2.555061 12 H 1.090874 2.716189 4.653939 4.737361 4.293973 13 H 3.484716 1.081163 2.797539 4.984473 5.906461 14 H 4.231613 2.797539 1.081163 3.792542 5.407737 15 H 2.767894 1.080133 4.094580 5.574649 5.867706 16 H 4.600582 4.094579 1.080133 2.562000 4.605308 17 S 2.176518 3.716376 3.716404 2.804684 3.489554 18 O 3.007039 5.010942 5.010991 3.434778 3.492606 19 O 3.072840 3.709963 3.710003 3.502472 4.801425 11 12 13 14 15 11 H 0.000000 12 H 2.516736 0.000000 13 H 5.407756 3.792536 0.000000 14 H 5.906437 4.984479 2.208328 0.000000 15 H 4.605332 2.561991 1.803335 3.831285 0.000000 16 H 5.867682 5.574654 3.831286 1.803335 5.174382 17 S 3.489562 2.804697 4.432676 4.432710 4.251693 18 O 3.492589 3.434733 5.811438 5.811483 5.413585 19 O 4.801437 3.502499 4.200750 4.200805 4.249647 16 17 18 19 16 H 0.000000 17 S 4.251725 0.000000 18 O 5.413654 1.436823 0.000000 19 O 4.249691 1.434185 2.503759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4770728 1.0084795 0.9328048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9871093185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000204 0.000035 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136530777783E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=5.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=2.55D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.42D-04 Max=5.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.45D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.49D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.25D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.02D-09 Max=8.82D-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 0.001079623 0.000215109 -0.000227085 2 6 0.001079312 0.000215057 0.000227123 3 6 -0.010159226 -0.015295800 -0.007552384 4 6 -0.001130686 0.001962470 -0.002944155 5 6 -0.001130807 0.001962578 0.002944096 6 6 -0.010159133 -0.015295256 0.007554123 7 6 0.000439564 0.000772736 -0.000568641 8 6 0.000439234 0.000772722 0.000568671 9 1 -0.000672533 -0.000715798 -0.000509076 10 1 0.001344468 0.000498690 0.000323595 11 1 0.001344408 0.000498617 -0.000323654 12 1 -0.000672541 -0.000715780 0.000509168 13 1 0.000146725 0.000262731 -0.000080123 14 1 0.000146695 0.000262749 0.000080100 15 1 -0.000070277 -0.000063639 -0.000046720 16 1 -0.000070308 -0.000063659 0.000046739 17 16 0.015026927 0.020197420 -0.000003128 18 8 0.003698287 -0.000626754 0.000001190 19 8 -0.000679731 0.005155807 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.020197420 RMS 0.005134372 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 = 0.000004165 at pt 18 Maximum DWI gradient std dev = 0.007809168 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 0.82302 # 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 1.310555 0.144763 -0.745517 2 6 0 1.310574 0.144849 0.745481 3 6 0 0.022419 0.650130 1.295648 4 6 0 -0.528618 1.831508 0.687661 5 6 0 -0.528626 1.831445 -0.687823 6 6 0 0.022400 0.650011 -1.295710 7 6 0 2.306830 -0.315181 -1.508036 8 6 0 2.306885 -0.314973 1.508026 9 1 0 -0.147066 0.488631 2.361331 10 1 0 -1.041674 2.578745 1.282915 11 1 0 -1.041689 2.578627 -1.283139 12 1 0 -0.147107 0.488413 -2.361374 13 1 0 3.223363 -0.723686 -1.105344 14 1 0 3.223422 -0.723493 1.105355 15 1 0 2.281674 -0.314017 -2.587872 16 1 0 2.281760 -0.313683 2.587863 17 16 0 -1.064601 -0.667514 0.000047 18 8 0 -2.468932 -0.358056 0.000006 19 8 0 -0.615285 -2.031463 0.000119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490998 0.000000 3 C 2.465978 1.489073 0.000000 4 C 2.877788 2.496155 1.438382 0.000000 5 C 2.496159 2.877781 2.373460 1.375484 0.000000 6 C 1.489070 2.465976 2.591358 2.373461 1.438382 7 C 1.336244 2.506489 3.743127 4.179608 3.649734 8 C 2.506489 1.336243 2.489039 3.649720 4.179591 9 H 3.448973 2.203151 1.091095 2.179466 3.353517 10 H 3.946110 3.427208 2.202728 1.084397 2.169213 11 H 3.427212 3.946102 3.391397 2.169212 1.084397 12 H 2.203150 3.448974 3.664520 3.353516 2.179464 13 H 2.131317 2.799761 4.230623 4.880701 4.558557 14 H 2.799760 2.131317 3.488477 4.558541 4.880682 15 H 2.132563 3.502119 4.595165 4.819766 4.013849 16 H 3.502118 2.132563 2.775495 4.013831 4.819747 17 S 2.618592 2.618599 2.143917 2.646734 2.646739 18 O 3.884991 3.885012 2.983615 3.005308 3.005297 19 O 3.000132 3.000138 3.045653 3.924636 3.924643 6 7 8 9 10 6 C 0.000000 7 C 2.489035 0.000000 8 C 3.743127 3.016062 0.000000 9 H 3.664521 4.651852 2.719520 0.000000 10 H 3.391397 5.232274 4.431379 2.516322 0.000000 11 H 2.202727 4.431398 5.232253 4.295416 2.566054 12 H 1.091095 2.719514 4.651856 4.722705 4.295414 13 H 3.488473 1.081236 2.799407 4.984711 5.899184 14 H 4.230622 2.799406 1.081236 3.795644 5.396975 15 H 2.775491 1.080130 4.095976 5.571144 5.864786 16 H 4.595166 4.095976 1.080130 2.567922 4.595023 17 S 2.143928 3.710121 3.710149 2.784637 3.490626 18 O 2.983592 5.008386 5.008434 3.418157 3.508236 19 O 3.045671 3.709300 3.709339 3.485029 4.804309 11 12 13 14 15 11 H 0.000000 12 H 2.516319 0.000000 13 H 5.396995 3.795638 0.000000 14 H 5.899159 4.984716 2.210699 0.000000 15 H 4.595048 2.567913 1.803469 3.833339 0.000000 16 H 5.864762 5.571149 3.833340 1.803469 5.175735 17 S 3.490633 2.784649 4.428507 4.428541 4.244978 18 O 3.508218 3.418113 5.810139 5.810184 5.409928 19 O 4.804321 3.485055 4.203278 4.203332 4.247315 16 17 18 19 16 H 0.000000 17 S 4.245011 0.000000 18 O 5.409995 1.438024 0.000000 19 O 4.247359 1.436051 2.497259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4842229 1.0112624 0.9357278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2890760264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000217 0.000026 0.000000 Rot= 1.000000 0.000000 0.000000 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105869630013E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=5.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.36D-03 Max=2.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.24D-04 Max=4.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.36D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=4.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.33D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.84D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.86D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.46D-09 Max=7.04D-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 0.001214416 0.000183074 -0.000264367 2 6 0.001214091 0.000183023 0.000264410 3 6 -0.012848956 -0.018973970 -0.009543855 4 6 -0.001203567 0.002095273 -0.003109563 5 6 -0.001203648 0.002095441 0.003109461 6 6 -0.012848884 -0.018973263 0.009545998 7 6 0.000512474 0.001090398 -0.000753637 8 6 0.000512115 0.001090404 0.000753645 9 1 -0.000865813 -0.000946628 -0.000648940 10 1 0.001729494 0.000616420 0.000434993 11 1 0.001729444 0.000616344 -0.000435069 12 1 -0.000865825 -0.000946600 0.000649058 13 1 0.000195529 0.000372085 -0.000106161 14 1 0.000195492 0.000372102 0.000106127 15 1 -0.000102042 -0.000096977 -0.000061049 16 1 -0.000102073 -0.000096993 0.000061074 17 16 0.018501132 0.025084281 -0.000003383 18 8 0.004825331 -0.000557696 0.000001230 19 8 -0.000588710 0.006793283 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.025084281 RMS 0.006385137 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 = 0.000005230 at pt 28 Maximum DWI gradient std dev = 0.005928452 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 1.09735 # 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 1.311672 0.144879 -0.745768 2 6 0 1.311691 0.144965 0.745732 3 6 0 0.009799 0.631534 1.286313 4 6 0 -0.529670 1.833393 0.684585 5 6 0 -0.529678 1.833330 -0.684747 6 6 0 0.009780 0.631416 -1.286373 7 6 0 2.307294 -0.314031 -1.508797 8 6 0 2.307350 -0.313823 1.508787 9 1 0 -0.157339 0.477211 2.353755 10 1 0 -1.021704 2.586529 1.288596 11 1 0 -1.021719 2.586410 -1.288821 12 1 0 -0.157380 0.476993 -2.353797 13 1 0 3.225714 -0.719029 -1.106621 14 1 0 3.225772 -0.718836 1.106632 15 1 0 2.280379 -0.315232 -2.588597 16 1 0 2.280464 -0.314898 2.588587 17 16 0 -1.057846 -0.658310 0.000046 18 8 0 -2.465321 -0.358373 0.000007 19 8 0 -0.615610 -2.026342 0.000119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491500 0.000000 3 C 2.461922 1.491275 0.000000 4 C 2.878807 2.499027 1.448298 0.000000 5 C 2.499031 2.878799 2.370744 1.369333 0.000000 6 C 1.491272 2.461921 2.572686 2.370745 1.448297 7 C 1.335693 2.506951 3.739682 4.179800 3.652209 8 C 2.506950 1.335693 2.494381 3.652194 4.179782 9 H 3.446082 2.203219 1.091414 2.182656 3.348163 10 H 3.942706 3.420623 2.210431 1.083577 2.168751 11 H 3.420628 3.942698 3.393654 2.168751 1.083578 12 H 2.203218 3.446083 3.647223 3.348162 2.182655 13 H 2.130754 2.800211 4.229925 4.881208 4.560206 14 H 2.800209 2.130753 3.492602 4.560191 4.881188 15 H 2.132161 3.502554 4.589861 4.819407 4.017136 16 H 3.502554 2.132161 2.783447 4.017117 4.819388 17 S 2.610741 2.610748 2.111409 2.637451 2.637456 18 O 3.882669 3.882689 2.959851 3.003203 3.003192 19 O 2.997493 2.997499 3.018234 3.920897 3.920904 6 7 8 9 10 6 C 0.000000 7 C 2.494377 0.000000 8 C 3.739682 3.017584 0.000000 9 H 3.647223 4.649709 2.722939 0.000000 10 H 3.393654 5.226938 4.420760 2.516130 0.000000 11 H 2.210430 4.420779 5.226917 4.297004 2.577417 12 H 1.091413 2.722933 4.649713 4.707552 4.297002 13 H 3.492599 1.081325 2.801418 4.985002 5.891038 14 H 4.229924 2.801417 1.081325 3.798853 5.385127 15 H 2.783442 1.080136 4.097472 5.567520 5.861449 16 H 4.589862 4.097472 1.080136 2.573998 4.583947 17 S 2.111419 3.703958 3.703986 2.764104 3.491511 18 O 2.959827 5.005628 5.005675 3.400752 3.523768 19 O 3.018252 3.708396 3.708435 3.466611 4.806627 11 12 13 14 15 11 H 0.000000 12 H 2.516127 0.000000 13 H 5.385148 3.798848 0.000000 14 H 5.891013 4.985007 2.213253 0.000000 15 H 4.583972 2.573989 1.803597 3.835542 0.000000 16 H 5.861425 5.567525 3.835542 1.803598 5.177184 17 S 3.491518 2.764114 4.424623 4.424656 4.238221 18 O 3.523750 3.400709 5.808836 5.808881 5.405959 19 O 4.806638 3.466638 4.205914 4.205968 4.244537 16 17 18 19 16 H 0.000000 17 S 4.238254 0.000000 18 O 5.406026 1.439079 0.000000 19 O 4.244580 1.437735 2.490693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4915368 1.0140457 0.9387717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6019670218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000226 0.000011 0.000000 Rot= 1.000000 0.000000 0.000000 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.695675143186E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=5.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.96D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.99D-04 Max=3.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.24D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.32D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=3.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.13D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.61D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.45D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.78D-09 Max=4.96D-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 0.001150544 0.000048701 -0.000287421 2 6 0.001150210 0.000048656 0.000287475 3 6 -0.014732704 -0.021331762 -0.010906548 4 6 -0.001067898 0.001896465 -0.002892783 5 6 -0.001067960 0.001896633 0.002892680 6 6 -0.014732663 -0.021330979 0.010908959 7 6 0.000511227 0.001439417 -0.000925877 8 6 0.000510835 0.001439435 0.000925860 9 1 -0.001031021 -0.001156470 -0.000756633 10 1 0.002029809 0.000666158 0.000516414 11 1 0.002029765 0.000666080 -0.000516501 12 1 -0.001031033 -0.001156432 0.000756774 13 1 0.000239883 0.000491740 -0.000130978 14 1 0.000239838 0.000491755 0.000130931 15 1 -0.000137508 -0.000131746 -0.000073841 16 1 -0.000137538 -0.000131758 0.000073872 17 16 0.020678771 0.028312053 -0.000003528 18 8 0.005737856 -0.000339607 0.000001244 19 8 -0.000340414 0.008181661 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.028312053 RMS 0.007210039 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 = 0.000005303 at pt 19 Maximum DWI gradient std dev = 0.004559100 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 1.37167 # 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 1.312565 0.144834 -0.746015 2 6 0 1.312583 0.144919 0.745979 3 6 0 -0.002967 0.613118 1.276912 4 6 0 -0.530437 1.834821 0.682106 5 6 0 -0.530445 1.834758 -0.682267 6 6 0 -0.002986 0.613001 -1.276969 7 6 0 2.307686 -0.312680 -1.509628 8 6 0 2.307741 -0.312471 1.509618 9 1 0 -0.168205 0.464856 2.345918 10 1 0 -1.000895 2.593810 1.294430 11 1 0 -1.000911 2.593691 -1.294656 12 1 0 -0.168246 0.464639 -2.345958 13 1 0 3.228282 -0.713558 -1.108023 14 1 0 3.228339 -0.713365 1.108034 15 1 0 2.278831 -0.316677 -2.589384 16 1 0 2.278916 -0.316343 2.589375 17 16 0 -1.051190 -0.649145 0.000045 18 8 0 -2.461527 -0.358487 0.000008 19 8 0 -0.615711 -2.020886 0.000119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491994 0.000000 3 C 2.458078 1.493912 0.000000 4 C 2.879625 2.501314 1.457593 0.000000 5 C 2.501318 2.879617 2.368337 1.364373 0.000000 6 C 1.493909 2.458077 2.553881 2.368338 1.457592 7 C 1.335174 2.507467 3.736446 4.179761 3.653903 8 C 2.507466 1.335174 2.500048 3.653888 4.179744 9 H 3.443130 2.203383 1.091815 2.185472 3.343315 10 H 3.938655 3.413217 2.217951 1.082745 2.169059 11 H 3.413221 3.938646 3.395810 2.169059 1.082746 12 H 2.203382 3.443131 3.629677 3.343314 2.185471 13 H 2.130225 2.800751 4.229533 4.881267 4.561054 14 H 2.800749 2.130225 3.497058 4.561038 4.881247 15 H 2.131823 3.503048 4.584688 4.819084 4.019676 16 H 3.503048 2.131823 2.791675 4.019658 4.819065 17 S 2.602757 2.602764 2.079056 2.628018 2.628022 18 O 3.879903 3.879923 2.935817 3.000827 3.000816 19 O 2.994212 2.994217 2.990592 3.916485 3.916492 6 7 8 9 10 6 C 0.000000 7 C 2.500044 0.000000 8 C 3.736446 3.019247 0.000000 9 H 3.629677 4.647563 2.726526 0.000000 10 H 3.395810 5.220837 4.409065 2.516237 0.000000 11 H 2.217950 4.409084 5.220815 4.298735 2.589086 12 H 1.091815 2.726520 4.647567 4.691876 4.298733 13 H 3.497055 1.081428 2.803625 4.985428 5.881871 14 H 4.229533 2.803624 1.081428 3.802246 5.372018 15 H 2.791670 1.080148 4.099106 5.563810 5.857606 16 H 4.584689 4.099106 1.080148 2.580299 4.571984 17 S 2.079065 3.697888 3.697916 2.742952 3.492095 18 O 2.935794 5.002649 5.002695 3.382383 3.539072 19 O 2.990610 3.707230 3.707269 3.447021 4.808226 11 12 13 14 15 11 H 0.000000 12 H 2.516234 0.000000 13 H 5.372039 3.802241 0.000000 14 H 5.881845 4.985433 2.216056 0.000000 15 H 4.572010 2.580290 1.803719 3.837945 0.000000 16 H 5.857582 5.563816 3.837945 1.803719 5.178758 17 S 3.492100 2.742961 4.421068 4.421101 4.231396 18 O 3.539055 3.382341 5.807558 5.807602 5.401638 19 O 4.808237 3.447047 4.208725 4.208778 4.241252 16 17 18 19 16 H 0.000000 17 S 4.231429 0.000000 18 O 5.401703 1.439977 0.000000 19 O 4.241294 1.439207 2.484071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990548 1.0168398 0.9419713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9286884522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000230 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.298322842116E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.35D-03 Max=4.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.11D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=3.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.08D-07 Max=4.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.41D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=3.04D-08 Max=3.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.77D-09 Max=3.70D-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 0.000906614 -0.000174944 -0.000300423 2 6 0.000906282 -0.000174982 0.000300502 3 6 -0.015769105 -0.022413954 -0.011596964 4 6 -0.000756424 0.001431551 -0.002458807 5 6 -0.000756477 0.001431685 0.002458728 6 6 -0.015769107 -0.022413170 0.011599512 7 6 0.000439463 0.001807014 -0.001082831 8 6 0.000439038 0.001807042 0.001082784 9 1 -0.001162445 -0.001332878 -0.000825970 10 1 0.002236351 0.000653211 0.000564331 11 1 0.002236314 0.000653132 -0.000564422 12 1 -0.001162458 -0.001332833 0.000826130 13 1 0.000277332 0.000616078 -0.000154175 14 1 0.000277280 0.000616090 0.000154113 15 1 -0.000174510 -0.000163418 -0.000084892 16 1 -0.000174541 -0.000163426 0.000084930 17 16 0.021590629 0.029902099 -0.000003561 18 8 0.006378750 0.000002473 0.000001234 19 8 0.000037014 0.009249230 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.029902099 RMS 0.007616136 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 = 0.000005008 at pt 29 Maximum DWI gradient std dev = 0.003827248 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 1.64600 # 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 1.313172 0.144579 -0.746264 2 6 0 1.313190 0.144665 0.746227 3 6 0 -0.015830 0.594902 1.267519 4 6 0 -0.530869 1.835738 0.680136 5 6 0 -0.530877 1.835675 -0.680298 6 6 0 -0.015849 0.594784 -1.267574 7 6 0 2.307982 -0.311071 -1.510552 8 6 0 2.308036 -0.310862 1.510542 9 1 0 -0.179792 0.451427 2.337848 10 1 0 -0.979207 2.600482 1.300382 11 1 0 -0.979223 2.600362 -1.300608 12 1 0 -0.179833 0.451210 -2.337887 13 1 0 3.231097 -0.707078 -1.109589 14 1 0 3.231154 -0.706884 1.109600 15 1 0 2.276978 -0.318347 -2.590249 16 1 0 2.277063 -0.318014 2.590240 17 16 0 -1.044653 -0.640028 0.000044 18 8 0 -2.457557 -0.358360 0.000009 19 8 0 -0.615547 -2.015068 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492491 0.000000 3 C 2.454457 1.496915 0.000000 4 C 2.880126 2.502929 1.466274 0.000000 5 C 2.502933 2.880118 2.366175 1.360435 0.000000 6 C 1.496912 2.454455 2.535094 2.366176 1.466273 7 C 1.334691 2.508059 3.733439 4.179352 3.654718 8 C 2.508058 1.334691 2.505958 3.654703 4.179334 9 H 3.440181 2.203714 1.092279 2.188055 3.338954 10 H 3.933855 3.404880 2.225203 1.081917 2.170028 11 H 3.404885 3.933846 3.397834 2.170028 1.081917 12 H 2.203713 3.440182 3.611993 3.338953 2.188053 13 H 2.129733 2.801408 4.229460 4.880720 4.560958 14 H 2.801406 2.129733 3.501784 4.560942 4.880699 15 H 2.131550 3.503618 4.579669 4.818663 4.021415 16 H 3.503618 2.131550 2.800065 4.021396 4.818644 17 S 2.594595 2.594602 2.046954 2.618381 2.618385 18 O 3.876631 3.876650 2.911584 2.998127 2.998117 19 O 2.990171 2.990176 2.962754 3.911305 3.911312 6 7 8 9 10 6 C 0.000000 7 C 2.505953 0.000000 8 C 3.733439 3.021094 0.000000 9 H 3.611994 4.645493 2.730350 0.000000 10 H 3.397835 5.213837 4.396141 2.516712 0.000000 11 H 2.225202 4.396161 5.213815 4.300625 2.600990 12 H 1.092279 2.730344 4.645498 4.675735 4.300624 13 H 3.501780 1.081543 2.806086 4.986093 5.871505 14 H 4.229460 2.806085 1.081543 3.805895 5.357444 15 H 2.800059 1.080166 4.100915 5.560073 5.853145 16 H 4.579670 4.100915 1.080166 2.586866 4.559018 17 S 2.046962 3.691920 3.691948 2.721138 3.492287 18 O 2.911561 4.999439 4.999485 3.362955 3.554045 19 O 2.962771 3.705773 3.705811 3.426144 4.808974 11 12 13 14 15 11 H 0.000000 12 H 2.516709 0.000000 13 H 5.357466 3.805889 0.000000 14 H 5.871478 4.986099 2.219189 0.000000 15 H 4.559044 2.586857 1.803831 3.840611 0.000000 16 H 5.853120 5.560079 3.840611 1.803831 5.180489 17 S 3.492292 2.721145 4.417898 4.417931 4.224491 18 O 3.554027 3.362913 5.806342 5.806384 5.396930 19 O 4.808986 3.426170 4.211765 4.211818 4.237401 16 17 18 19 16 H 0.000000 17 S 4.224525 0.000000 18 O 5.396995 1.440706 0.000000 19 O 4.237443 1.440440 2.477435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5068057 1.0196508 0.9453578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2714825541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000233 -0.000027 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 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) = -0.112343374212E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.17D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.41D-04 Max=3.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.91D-05 Max=1.16D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.10D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.16D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 12 RMS=2.64D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.17D-09 Max=2.80D-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 0.000521258 -0.000466599 -0.000308210 2 6 0.000520944 -0.000466624 0.000308322 3 6 -0.015976478 -0.022353786 -0.011609433 4 6 -0.000315157 0.000791191 -0.001945637 5 6 -0.000315209 0.000791272 0.001945599 6 6 -0.015976524 -0.022353067 0.011611989 7 6 0.000307081 0.002178906 -0.001221858 8 6 0.000306624 0.002178938 0.001221777 9 1 -0.001252942 -0.001462684 -0.000852052 10 1 0.002348106 0.000589014 0.000578319 11 1 0.002348076 0.000588936 -0.000578409 12 1 -0.001252953 -0.001462634 0.000852226 13 1 0.000305540 0.000738212 -0.000175670 14 1 0.000305482 0.000738221 0.000175596 15 1 -0.000210687 -0.000187339 -0.000093926 16 1 -0.000210718 -0.000187344 0.000093968 17 16 0.021321859 0.029959427 -0.000003477 18 8 0.006709139 0.000441388 0.000001200 19 8 0.000516561 0.009944570 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.029959427 RMS 0.007633788 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= -0.0020672354 Current lowest Hessian eigenvalue = 0.0000750084 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004652 at pt 29 Maximum DWI gradient std dev = 0.003384944 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 1.92032 # 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 1.313430 0.144062 -0.746522 2 6 0 1.313448 0.144147 0.746486 3 6 0 -0.028737 0.576888 1.258240 4 6 0 -0.530903 1.836092 0.678592 5 6 0 -0.530911 1.836029 -0.678754 6 6 0 -0.028756 0.576772 -1.258293 7 6 0 2.308153 -0.309137 -1.511595 8 6 0 2.308207 -0.308928 1.511585 9 1 0 -0.192200 0.436820 2.329611 10 1 0 -0.956551 2.606450 1.306412 11 1 0 -0.956568 2.606330 -1.306640 12 1 0 -0.192242 0.436603 -2.329648 13 1 0 3.234194 -0.699357 -1.111374 14 1 0 3.234251 -0.699164 1.111384 15 1 0 2.274757 -0.320220 -2.591213 16 1 0 2.274841 -0.319886 2.591205 17 16 0 -1.038270 -0.630977 0.000043 18 8 0 -2.453426 -0.357937 0.000009 19 8 0 -0.615062 -2.008860 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493008 0.000000 3 C 2.451086 1.500206 0.000000 4 C 2.880187 2.503780 1.474366 0.000000 5 C 2.503785 2.880179 2.364225 1.357346 0.000000 6 C 1.500204 2.451084 2.516533 2.364226 1.474366 7 C 1.334241 2.508751 3.730695 4.178416 3.654538 8 C 2.508750 1.334241 2.512004 3.654522 4.178399 9 H 3.437328 2.204296 1.092784 2.190559 3.335082 10 H 3.928194 3.395490 2.232102 1.081104 2.171544 11 H 3.395495 3.928185 3.399722 2.171544 1.081105 12 H 2.204295 3.437329 3.594350 3.335081 2.190557 13 H 2.129274 2.802215 4.229728 4.879389 4.559755 14 H 2.802213 2.129274 3.506703 4.559738 4.879369 15 H 2.131336 3.504281 4.574842 4.817990 4.022273 16 H 3.504280 2.131336 2.808465 4.022254 4.817971 17 S 2.586221 2.586228 2.015231 2.608502 2.608505 18 O 3.872792 3.872810 2.887241 2.995052 2.995041 19 O 2.985234 2.985240 2.934747 3.905261 3.905268 6 7 8 9 10 6 C 0.000000 7 C 2.511999 0.000000 8 C 3.730695 3.023180 0.000000 9 H 3.594351 4.643607 2.734473 0.000000 10 H 3.399723 5.205776 4.381800 2.517631 0.000000 11 H 2.232102 4.381821 5.205754 4.302715 2.613052 12 H 1.092783 2.734467 4.643611 4.659259 4.302713 13 H 3.506699 1.081666 2.808879 4.987129 5.859727 14 H 4.229727 2.808878 1.081666 3.809869 5.341155 15 H 2.808459 1.080191 4.102950 5.556392 5.847926 16 H 4.574843 4.102949 1.080191 2.593709 4.544891 17 S 2.015238 3.686079 3.686107 2.698688 3.492022 18 O 2.887218 4.995995 4.996039 3.342428 3.568602 19 O 2.934764 3.703987 3.704025 3.403924 4.808753 11 12 13 14 15 11 H 0.000000 12 H 2.517628 0.000000 13 H 5.341178 3.809863 0.000000 14 H 5.859700 4.987135 2.222758 0.000000 15 H 4.544918 2.593700 1.803937 3.843625 0.000000 16 H 5.847900 5.556399 3.843625 1.803937 5.182418 17 S 3.492026 2.698694 4.415187 4.415220 4.217502 18 O 3.568585 3.342387 5.805236 5.805278 5.391806 19 O 4.808764 3.403950 4.215091 4.215142 4.232913 16 17 18 19 16 H 0.000000 17 S 4.217536 0.000000 18 O 5.391869 1.441255 0.000000 19 O 4.232955 1.441411 2.470855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5148086 1.0224790 0.9489637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6320692278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000234 -0.000046 0.000000 Rot= 1.000000 0.000000 0.000000 0.000058 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) = -0.517033696610E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-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=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.01D-03 Max=3.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.80D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.35D-07 Max=3.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=1.09D-07 Max=8.73D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=2.28D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.63D-09 Max=2.36D-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 0.000041453 -0.000803553 -0.000313568 2 6 0.000041163 -0.000803562 0.000313721 3 6 -0.015402669 -0.021294780 -0.010960022 4 6 0.000214085 0.000062244 -0.001439150 5 6 0.000214027 0.000062263 0.001439158 6 6 -0.015402757 -0.021294179 0.010962474 7 6 0.000128182 0.002540324 -0.001340344 8 6 0.000127697 0.002540355 0.001340230 9 1 -0.001294597 -0.001533339 -0.000831581 10 1 0.002366470 0.000486962 0.000559073 11 1 0.002366447 0.000486886 -0.000559157 12 1 -0.001294608 -0.001533291 0.000831760 13 1 0.000322370 0.000850608 -0.000195576 14 1 0.000322304 0.000850612 0.000195491 15 1 -0.000243519 -0.000198992 -0.000100704 16 1 -0.000243552 -0.000198994 0.000100749 17 16 0.019965675 0.028604088 -0.000003296 18 8 0.006700135 0.000949583 0.000001152 19 8 0.001071694 0.010226763 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.028604088 RMS 0.007298158 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 = 0.000004330 at pt 29 Maximum DWI gradient std dev = 0.003182571 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 2.19464 # 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 1.313261 0.143209 -0.746800 2 6 0 1.313279 0.143294 0.746764 3 6 0 -0.041628 0.559079 1.249221 4 6 0 -0.530450 1.835813 0.677398 5 6 0 -0.530458 1.835750 -0.677560 6 6 0 -0.041647 0.558963 -1.249272 7 6 0 2.308164 -0.306779 -1.512796 8 6 0 2.308218 -0.306570 1.512786 9 1 0 -0.205510 0.420949 2.321315 10 1 0 -0.932790 2.611630 1.312475 11 1 0 -0.932807 2.611508 -1.312703 12 1 0 -0.205551 0.420733 -2.321349 13 1 0 3.237615 -0.690094 -1.113457 14 1 0 3.237671 -0.689900 1.113466 15 1 0 2.272085 -0.322243 -2.592306 16 1 0 2.272169 -0.321910 2.592298 17 16 0 -1.032102 -0.622026 0.000042 18 8 0 -2.449163 -0.357142 0.000010 19 8 0 -0.614168 -2.002229 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493564 0.000000 3 C 2.448014 1.503699 0.000000 4 C 2.879673 2.503750 1.481883 0.000000 5 C 2.503755 2.879665 2.362484 1.354958 0.000000 6 C 1.503697 2.448012 2.498493 2.362485 1.481883 7 C 1.333818 2.509577 3.728266 4.176767 3.653194 8 C 2.509575 1.333818 2.518052 3.653178 4.176749 9 H 3.434695 2.205226 1.093308 2.193146 3.331742 10 H 3.921538 3.384898 2.238557 1.080320 2.173500 11 H 3.384903 3.921528 3.401488 2.173499 1.080321 12 H 2.205225 3.434696 3.577008 3.331741 2.193144 13 H 2.128843 2.803218 4.230380 4.877057 4.557221 14 H 2.803215 2.128842 3.511720 4.557205 4.877036 15 H 2.131169 3.505057 4.570265 4.816884 4.022118 16 H 3.505056 2.131169 2.816674 4.022099 4.816865 17 S 2.577612 2.577619 1.984061 2.598353 2.598356 18 O 3.868322 3.868339 2.862904 2.991550 2.991540 19 O 2.979224 2.979228 2.906606 3.898241 3.898248 6 7 8 9 10 6 C 0.000000 7 C 2.518047 0.000000 8 C 3.728267 3.025582 0.000000 9 H 3.577008 4.642042 2.738947 0.000000 10 H 3.401489 5.196446 4.365793 2.519082 0.000000 11 H 2.238556 4.365813 5.196423 4.305067 2.625178 12 H 1.093308 2.738941 4.642047 4.642664 4.305065 13 H 3.511715 1.081795 2.812121 4.988706 5.846264 14 H 4.230380 2.812120 1.081796 3.814234 5.322823 15 H 2.816668 1.080223 4.105280 5.552880 5.841759 16 H 4.570267 4.105280 1.080223 2.600801 4.529389 17 S 1.984067 3.680413 3.680441 2.675698 3.491257 18 O 2.862882 4.992323 4.992366 3.320823 3.582675 19 O 2.906623 3.701822 3.701859 3.380347 4.807441 11 12 13 14 15 11 H 0.000000 12 H 2.519080 0.000000 13 H 5.322846 3.814228 0.000000 14 H 5.846236 4.988712 2.226923 0.000000 15 H 4.529416 2.600791 1.804038 3.847112 0.000000 16 H 5.841733 5.552887 3.847112 1.804038 5.184604 17 S 3.491261 2.675703 4.413049 4.413081 4.210438 18 O 3.582659 3.320782 5.804319 5.804360 5.386233 19 O 4.807453 3.380373 4.218766 4.218817 4.227703 16 17 18 19 16 H 0.000000 17 S 4.210472 0.000000 18 O 5.386296 1.441605 0.000000 19 O 4.227743 1.442092 2.464451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5230732 1.0253168 0.9528268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0116988948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000236 -0.000061 0.000000 Rot= 1.000000 0.000000 0.000000 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.898302237732E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.87D-03 Max=3.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.64D-07 Max=3.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=9.42D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.94D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.16D-09 Max=2.45D-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 -0.000481745 -0.001162276 -0.000317016 2 6 -0.000482001 -0.001162264 0.000317211 3 6 -0.014113367 -0.019371329 -0.009687181 4 6 0.000796560 -0.000677108 -0.000983604 5 6 0.000796493 -0.000677153 0.000983657 6 6 -0.014113485 -0.019370884 0.009689419 7 6 -0.000079050 0.002875227 -0.001435491 8 6 -0.000079559 0.002875250 0.001435344 9 1 -0.001279049 -0.001533145 -0.000763196 10 1 0.002292803 0.000360877 0.000507612 11 1 0.002292786 0.000360803 -0.000507688 12 1 -0.001279059 -0.001533102 0.000763371 13 1 0.000325704 0.000944825 -0.000214043 14 1 0.000325632 0.000944824 0.000213948 15 1 -0.000270152 -0.000193690 -0.000105036 16 1 -0.000270187 -0.000193689 0.000105081 17 16 0.017616383 0.025956910 -0.000003006 18 8 0.006329002 0.001496737 0.000001089 19 8 0.001672291 0.010059187 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.025956910 RMS 0.006646299 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 = 0.000004038 at pt 29 Maximum DWI gradient std dev = 0.003233699 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 2.46894 # 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 1.312563 0.141912 -0.747111 2 6 0 1.312581 0.141997 0.747076 3 6 0 -0.054422 0.541479 1.240677 4 6 0 -0.529363 1.834800 0.676497 5 6 0 -0.529371 1.834737 -0.676658 6 6 0 -0.054441 0.541363 -1.240726 7 6 0 2.307971 -0.303848 -1.514214 8 6 0 2.308024 -0.303639 1.514204 9 1 0 -0.219775 0.403751 2.313131 10 1 0 -0.907717 2.615934 1.318496 11 1 0 -0.907734 2.615811 -1.318725 12 1 0 -0.219817 0.403536 -2.313163 13 1 0 3.241420 -0.678861 -1.115965 14 1 0 3.241475 -0.678668 1.115973 15 1 0 2.268851 -0.324310 -2.593575 16 1 0 2.268935 -0.323977 2.593568 17 16 0 -1.026252 -0.613236 0.000040 18 8 0 -2.444824 -0.355856 0.000011 19 8 0 -0.612730 -1.995141 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494187 0.000000 3 C 2.445323 1.507290 0.000000 4 C 2.878406 2.502662 1.488808 0.000000 5 C 2.502667 2.878398 2.360989 1.353155 0.000000 6 C 1.507288 2.445321 2.481403 2.360990 1.488807 7 C 1.333411 2.510580 3.726245 4.174146 3.650419 8 C 2.510579 1.333411 2.523924 3.650403 4.174128 9 H 3.432448 2.206617 1.093832 2.195977 3.329025 10 H 3.913714 3.372922 2.244444 1.079576 2.175788 11 H 3.372927 3.913705 3.403165 2.175788 1.079576 12 H 2.206616 3.432449 3.560360 3.329025 2.195976 13 H 2.128429 2.804487 4.231497 4.873419 4.553025 14 H 2.804484 2.128429 3.516709 4.553007 4.873398 15 H 2.131028 3.505972 4.566035 4.815094 4.020710 16 H 3.505972 2.131028 2.824414 4.020691 4.815075 17 S 2.568762 2.568770 1.953715 2.587928 2.587931 18 O 3.863149 3.863166 2.838747 2.987574 2.987564 19 O 2.971885 2.971890 2.878392 3.890102 3.890108 6 7 8 9 10 6 C 0.000000 7 C 2.523919 0.000000 8 C 3.726246 3.028418 0.000000 9 H 3.560361 4.640988 2.743803 0.000000 10 H 3.403166 5.185559 4.347781 2.521173 0.000000 11 H 2.244443 4.347802 5.185535 4.307769 2.637221 12 H 1.093831 2.743797 4.640993 4.626294 4.307767 13 H 3.516705 1.081926 2.815992 4.991054 5.830747 14 H 4.231497 2.815991 1.081927 3.819040 5.302000 15 H 2.824408 1.080263 4.108018 5.549693 5.834374 16 H 4.566038 4.108017 1.080263 2.608047 4.512206 17 S 1.953719 3.675014 3.675042 2.652368 3.489973 18 O 2.838725 4.988450 4.988493 3.298237 3.596197 19 O 2.878408 3.699212 3.699248 3.355462 4.804909 11 12 13 14 15 11 H 0.000000 12 H 2.521170 0.000000 13 H 5.302024 3.819035 0.000000 14 H 5.830718 4.991060 2.231938 0.000000 15 H 4.512234 2.608037 1.804142 3.851274 0.000000 16 H 5.834348 5.549700 3.851273 1.804142 5.187143 17 S 3.489976 2.652372 4.411666 4.411698 4.203335 18 O 3.596180 3.298198 5.803714 5.803754 5.380187 19 O 4.804920 3.355488 4.222879 4.222929 4.221662 16 17 18 19 16 H 0.000000 17 S 4.203369 0.000000 18 O 5.380249 1.441731 0.000000 19 O 4.221702 1.442450 2.458419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5315951 1.0281427 0.9569940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4109428933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000241 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 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) = -0.124074048591E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.75D-03 Max=3.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.24D-04 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=9.29D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.43D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.27D-07 Max=3.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=8.09D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 4 RMS=1.65D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.98D-09 Max=2.42D-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 -0.000992145 -0.001516466 -0.000316942 2 6 -0.000992361 -0.001516434 0.000317175 3 6 -0.012194714 -0.016717868 -0.007865836 4 6 0.001400760 -0.001351958 -0.000598022 5 6 0.001400681 -0.001352062 0.000598108 6 6 -0.012194845 -0.016717604 0.007867761 7 6 -0.000290992 0.003164621 -0.001503619 8 6 -0.000291516 0.003164633 0.001503443 9 1 -0.001198016 -0.001451445 -0.000648631 10 1 0.002127971 0.000224791 0.000425244 11 1 0.002127958 0.000224724 -0.000425309 12 1 -0.001198023 -0.001451409 0.000648794 13 1 0.000313208 0.001010633 -0.000231076 14 1 0.000313133 0.001010626 0.000230976 15 1 -0.000286986 -0.000166236 -0.000106846 16 1 -0.000287023 -0.000166232 0.000106889 17 16 0.014385857 0.022155210 -0.000002607 18 8 0.005579664 0.002044631 0.000001012 19 8 0.002277388 0.009407847 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.022155210 RMS 0.005722832 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 = 0.000003730 at pt 29 Maximum DWI gradient std dev = 0.003584351 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27426 NET REACTION COORDINATE UP TO THIS POINT = 2.74319 # 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 1.311190 0.139999 -0.747472 2 6 0 1.311207 0.140085 0.747437 3 6 0 -0.066996 0.524127 1.232937 4 6 0 -0.527392 1.832901 0.675847 5 6 0 -0.527400 1.832838 -0.676009 6 6 0 -0.067016 0.524011 -1.232984 7 6 0 2.307512 -0.300102 -1.515948 8 6 0 2.307564 -0.299893 1.515937 9 1 0 -0.234979 0.385228 2.305340 10 1 0 -0.881066 2.619266 1.324336 11 1 0 -0.881083 2.619143 -1.324566 12 1 0 -0.235021 0.385013 -2.305370 13 1 0 3.245691 -0.665037 -1.119109 14 1 0 3.245745 -0.664843 1.119115 15 1 0 2.264901 -0.326181 -2.595106 16 1 0 2.264984 -0.325847 2.595100 17 16 0 -1.020909 -0.604728 0.000039 18 8 0 -2.440520 -0.353888 0.000012 19 8 0 -0.610537 -1.987570 0.000117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494909 0.000000 3 C 2.443147 1.510842 0.000000 4 C 2.876132 2.500240 1.495059 0.000000 5 C 2.500245 2.876124 2.359824 1.351856 0.000000 6 C 1.510840 2.443146 2.465920 2.359825 1.495059 7 C 1.333005 2.511831 3.724783 4.170173 3.645772 8 C 2.511830 1.333005 2.529355 3.645756 4.170155 9 H 3.430807 2.208585 1.094331 2.199206 3.327089 10 H 3.904502 3.359348 2.249594 1.078885 2.178286 11 H 3.359353 3.904493 3.404798 2.178285 1.078886 12 H 2.208584 3.430807 3.545025 3.327088 2.199205 13 H 2.128026 2.806143 4.233217 4.868030 4.546640 14 H 2.806140 2.128025 3.521486 4.546622 4.868008 15 H 2.130878 3.507068 4.562311 4.812241 4.017616 16 H 3.507067 2.130878 2.831268 4.017597 4.812222 17 S 2.559702 2.559710 1.924655 2.577268 2.577270 18 O 3.857199 3.857216 2.815072 2.983095 2.983086 19 O 2.962849 2.962854 2.850246 3.880660 3.880666 6 7 8 9 10 6 C 0.000000 7 C 2.529350 0.000000 8 C 3.724784 3.031885 0.000000 9 H 3.545025 4.640708 2.749013 0.000000 10 H 3.404799 5.172712 4.327305 2.524030 0.000000 11 H 2.249593 4.327327 5.172688 4.310921 2.648902 12 H 1.094331 2.749007 4.640714 4.610710 4.310920 13 H 3.521481 1.082053 2.820794 4.994493 5.812675 14 H 4.233217 2.820793 1.082053 3.824293 5.278074 15 H 2.831261 1.080314 4.111349 5.547059 5.825358 16 H 4.562313 4.111348 1.080314 2.615225 4.492902 17 S 1.924659 3.670068 3.670096 2.629089 3.488189 18 O 2.815050 4.984460 4.984501 3.274942 3.609069 19 O 2.850262 3.696081 3.696117 3.329454 4.801009 11 12 13 14 15 11 H 0.000000 12 H 2.524027 0.000000 13 H 5.278098 3.824288 0.000000 14 H 5.812646 4.994499 2.238223 0.000000 15 H 4.492930 2.615215 1.804257 3.856447 0.000000 16 H 5.825331 5.547067 3.856446 1.804257 5.190206 17 S 3.488191 2.629091 4.411350 4.411380 4.196297 18 O 3.609053 3.274903 5.803641 5.803680 5.373676 19 O 4.801019 3.329479 4.227559 4.227608 4.214681 16 17 18 19 16 H 0.000000 17 S 4.196332 0.000000 18 O 5.373736 1.441603 0.000000 19 O 4.214722 1.442448 2.453112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5403372 1.0309080 0.9615192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8287537729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000250 -0.000059 0.000000 Rot= 1.000000 0.000000 0.000000 0.000035 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) = -0.153162456024E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.64D-03 Max=3.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.87D-04 Max=9.13D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.27D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.19D-05 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.28D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.09D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=7.56D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 2 RMS=1.58D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=2.11D-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 -0.001422401 -0.001833511 -0.000309358 2 6 -0.001422576 -0.001833461 0.000309623 3 6 -0.009771139 -0.013496651 -0.005639015 4 6 0.001989754 -0.001880861 -0.000290001 5 6 0.001989669 -0.001881013 0.000290096 6 6 -0.009771263 -0.013496568 0.005640543 7 6 -0.000475412 0.003383326 -0.001538775 8 6 -0.000475944 0.003383323 0.001538573 9 1 -0.001045156 -0.001280341 -0.000494565 10 1 0.001873701 0.000093580 0.000314929 11 1 0.001873691 0.000093521 -0.000314983 12 1 -0.001045158 -0.001280317 0.000494704 13 1 0.000281930 0.001034787 -0.000246247 14 1 0.000281855 0.001034774 0.000246146 15 1 -0.000289100 -0.000110707 -0.000106192 16 1 -0.000289142 -0.000110704 0.000106228 17 16 0.010443507 0.017396293 -0.000002104 18 8 0.004451335 0.002537470 0.000000925 19 8 0.002821848 0.008247058 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.017396293 RMS 0.004593746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003326 at pt 29 Maximum DWI gradient std dev = 0.004349119 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27416 NET REACTION COORDINATE UP TO THIS POINT = 3.01735 # 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 1.308932 0.137186 -0.747901 2 6 0 1.308950 0.137271 0.747865 3 6 0 -0.079112 0.507155 1.226515 4 6 0 -0.524094 1.829895 0.675427 5 6 0 -0.524103 1.829832 -0.675588 6 6 0 -0.079132 0.507040 -1.226561 7 6 0 2.306713 -0.295131 -1.518165 8 6 0 2.306765 -0.294922 1.518154 9 1 0 -0.250898 0.365598 2.298421 10 1 0 -0.852573 2.621526 1.329712 11 1 0 -0.852590 2.621402 -1.329943 12 1 0 -0.250939 0.365383 -2.298450 13 1 0 3.250534 -0.647731 -1.123250 14 1 0 3.250587 -0.647538 1.123254 15 1 0 2.260044 -0.327287 -2.597054 16 1 0 2.260126 -0.326954 2.597048 17 16 0 -1.016433 -0.596763 0.000038 18 8 0 -2.436507 -0.350940 0.000013 19 8 0 -0.607262 -1.979554 0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495766 0.000000 3 C 2.441693 1.514145 0.000000 4 C 2.872475 2.496051 1.500449 0.000000 5 C 2.496056 2.872466 2.359128 1.351015 0.000000 6 C 1.514143 2.441691 2.453076 2.359130 1.500449 7 C 1.332581 2.513443 3.724124 4.164259 3.638533 8 C 2.513442 1.332581 2.533928 3.638516 4.164240 9 H 3.430061 2.211217 1.094774 2.202933 3.326162 10 H 3.893652 3.343986 2.253764 1.078270 2.180803 11 H 3.343992 3.893641 3.406433 2.180802 1.078270 12 H 2.211216 3.430062 3.531997 3.326161 2.202932 13 H 2.127628 2.808390 4.235765 4.860215 4.537246 14 H 2.808386 2.127627 3.525745 4.537228 4.860193 15 H 2.130662 3.508402 4.559346 4.807701 4.012065 16 H 3.508401 2.130662 2.836571 4.012046 4.807682 17 S 2.550572 2.550579 1.897749 2.566557 2.566558 18 O 3.850449 3.850465 2.792481 2.978179 2.978169 19 O 2.951596 2.951600 2.822538 3.869737 3.869743 6 7 8 9 10 6 C 0.000000 7 C 2.533923 0.000000 8 C 3.724124 3.036319 0.000000 9 H 3.531997 4.641580 2.754404 0.000000 10 H 3.406434 5.157361 4.303788 2.527771 0.000000 11 H 2.253764 4.303811 5.157337 4.314593 2.659654 12 H 1.094774 2.754398 4.641586 4.596871 4.314591 13 H 3.525740 1.082166 2.827046 4.999469 5.791420 14 H 4.235765 2.827045 1.082166 3.829864 5.250269 15 H 2.836564 1.080377 4.115601 5.545322 5.814067 16 H 4.559349 4.115600 1.080377 2.621840 4.470858 17 S 1.897751 3.665955 3.665983 2.606673 3.486010 18 O 2.792460 4.980574 4.980615 3.251615 3.621119 19 O 2.822553 3.692386 3.692421 3.302868 4.795617 11 12 13 14 15 11 H 0.000000 12 H 2.527768 0.000000 13 H 5.250294 3.829858 0.000000 14 H 5.791390 4.999475 2.246504 0.000000 15 H 4.470887 2.621830 1.804399 3.863215 0.000000 16 H 5.814040 5.545330 3.863214 1.804399 5.194103 17 S 3.486012 2.606675 4.412639 4.412669 4.189607 18 O 3.621103 3.251577 5.804502 5.804540 5.366834 19 O 4.795627 3.302893 4.233001 4.233049 4.206748 16 17 18 19 16 H 0.000000 17 S 4.189642 0.000000 18 O 5.366893 1.441194 0.000000 19 O 4.206787 1.442059 2.449188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5491716 1.0335009 0.9664404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2592953797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000268 -0.000019 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 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) = -0.176248060080E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=1.42D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.55D-03 Max=3.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.55D-04 Max=9.00D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.73D-05 Max=5.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=7.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.16D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=7.21D-08 Max=4.90D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=9.82D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.90D-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 -0.001683620 -0.002069320 -0.000287821 2 6 -0.001683760 -0.002069260 0.000288102 3 6 -0.007047810 -0.009952022 -0.003275561 4 6 0.002504529 -0.002164850 -0.000065845 5 6 0.002504442 -0.002165028 0.000065916 6 6 -0.007047900 -0.009952095 0.003276634 7 6 -0.000586904 0.003495001 -0.001529993 8 6 -0.000587434 0.003494979 0.001529776 9 1 -0.000821724 -0.001020927 -0.000317577 10 1 0.001537885 -0.000016005 0.000185322 11 1 0.001537875 -0.000016052 -0.000185365 12 1 -0.000821720 -0.001020916 0.000317682 13 1 0.000228789 0.000999835 -0.000257898 14 1 0.000228718 0.000999818 0.000257802 15 1 -0.000269734 -0.000021444 -0.000103462 16 1 -0.000269780 -0.000021440 0.000103487 17 16 0.006099273 0.012029781 -0.000001517 18 8 0.002988273 0.002883891 0.000000833 19 8 0.003190601 0.006586053 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.012029781 RMS 0.003373230 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 = 0.000002739 at pt 33 Maximum DWI gradient std dev = 0.005746097 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 3.29126 # 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 1.305564 0.133025 -0.748402 2 6 0 1.305581 0.133111 0.748368 3 6 0 -0.090255 0.490977 1.222162 4 6 0 -0.518735 1.825568 0.675224 5 6 0 -0.518744 1.825504 -0.675385 6 6 0 -0.090274 0.490861 -1.222205 7 6 0 2.305533 -0.288276 -1.521140 8 6 0 2.305584 -0.288068 1.521128 9 1 0 -0.266734 0.345727 2.293159 10 1 0 -0.822305 2.622644 1.334070 11 1 0 -0.822323 2.622519 -1.334303 12 1 0 -0.266776 0.345513 -2.293186 13 1 0 3.256016 -0.625975 -1.128976 14 1 0 3.256066 -0.625783 1.128978 15 1 0 2.254186 -0.326269 -2.599703 16 1 0 2.254268 -0.325935 2.599698 17 16 0 -1.013519 -0.589901 0.000038 18 8 0 -2.433358 -0.346607 0.000014 19 8 0 -0.602503 -1.971383 0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496770 0.000000 3 C 2.441222 1.516874 0.000000 4 C 2.866963 2.489556 1.504617 0.000000 5 C 2.489561 2.866954 2.359079 1.350609 0.000000 6 C 1.516872 2.441220 2.444368 2.359080 1.504617 7 C 1.332125 2.515579 3.724612 4.155579 3.627659 8 C 2.515577 1.332124 2.536993 3.627642 4.155560 9 H 3.430519 2.214444 1.095115 2.207068 3.326485 10 H 3.881072 3.326969 2.256641 1.077759 2.183001 11 H 3.326975 3.881062 3.408065 2.183001 1.077759 12 H 2.214444 3.430520 3.522782 3.326485 2.207066 13 H 2.127247 2.811552 4.239452 4.849118 4.523749 14 H 2.811549 2.127246 3.528980 4.523731 4.849095 15 H 2.130294 3.510052 4.557516 4.800484 4.002783 16 H 3.510051 2.130294 2.839319 4.002763 4.800464 17 S 2.541837 2.541844 1.874647 2.556400 2.556400 18 O 3.843139 3.843154 2.772242 2.973219 2.973210 19 O 2.937607 2.937612 2.796250 3.857412 3.857418 6 7 8 9 10 6 C 0.000000 7 C 2.536988 0.000000 8 C 3.724613 3.042268 0.000000 9 H 3.522782 4.644071 2.759447 0.000000 10 H 3.408067 5.138974 4.276789 2.532363 0.000000 11 H 2.256641 4.276812 5.138949 4.318673 2.668373 12 H 1.095115 2.759441 4.644077 4.586345 4.318672 13 H 3.528976 1.082243 2.835587 5.006494 5.766526 14 H 4.239452 2.835586 1.082243 3.835267 5.217994 15 H 2.839313 1.080453 4.121329 5.544973 5.799609 16 H 4.557519 4.121329 1.080453 2.626889 4.445361 17 S 1.874648 3.663477 3.663504 2.586793 3.483770 18 O 2.772222 4.977389 4.977428 3.229876 3.632031 19 O 2.796264 3.688325 3.688360 3.277162 4.788824 11 12 13 14 15 11 H 0.000000 12 H 2.532360 0.000000 13 H 5.218019 3.835262 0.000000 14 H 5.766496 5.006500 2.257954 0.000000 15 H 4.445391 2.626879 1.804585 3.872536 0.000000 16 H 5.799582 5.544981 3.872535 1.804585 5.199401 17 S 3.483771 2.586793 4.416435 4.416464 4.184024 18 O 3.632016 3.229841 5.807034 5.807069 5.360225 19 O 4.788834 3.277187 4.239474 4.239520 4.198349 16 17 18 19 16 H 0.000000 17 S 4.184058 0.000000 18 O 5.360282 1.440533 0.000000 19 O 4.198388 1.441328 2.447842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5577190 1.0356642 0.9716681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6825889412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000301 0.000087 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 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) = -0.193208474427E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.47D-03 Max=3.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.30D-04 Max=8.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.03D-05 Max=6.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.07D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=6.93D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 2 RMS=1.43D-08 Max=9.03D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=1.78D-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 -0.001661559 -0.002164269 -0.000246300 2 6 -0.001661673 -0.002164213 0.000246573 3 6 -0.004386579 -0.006504428 -0.001242791 4 6 0.002836707 -0.002093354 0.000063016 5 6 0.002836631 -0.002093526 -0.000063015 6 6 -0.004386617 -0.006504596 0.001243418 7 6 -0.000567747 0.003448699 -0.001456690 8 6 -0.000568260 0.003448654 0.001456468 9 1 -0.000551926 -0.000700967 -0.000151416 10 1 0.001149586 -0.000084391 0.000059831 11 1 0.001149577 -0.000084423 -0.000059866 12 1 -0.000551915 -0.000700969 0.000151481 13 1 0.000154207 0.000887485 -0.000261258 14 1 0.000154147 0.000887466 0.000261178 15 1 -0.000221801 0.000100841 -0.000099832 16 1 -0.000221854 0.000100843 0.000099840 17 16 0.001956855 0.006733006 -0.000000904 18 8 0.001360546 0.002933888 0.000000744 19 8 0.003181673 0.004554255 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733006 RMS 0.002261156 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 = 0.000001849 at pt 33 Maximum DWI gradient std dev = 0.007960206 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27330 NET REACTION COORDINATE UP TO THIS POINT = 3.56456 # 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 1.301170 0.127064 -0.748925 2 6 0 1.301187 0.127150 0.748892 3 6 0 -0.099492 0.476528 1.220463 4 6 0 -0.510510 1.820112 0.675206 5 6 0 -0.510519 1.820048 -0.675367 6 6 0 -0.099512 0.476411 -1.220505 7 6 0 2.304164 -0.278807 -1.525181 8 6 0 2.304213 -0.278599 1.525169 9 1 0 -0.280661 0.327736 2.290373 10 1 0 -0.791463 2.622771 1.336680 11 1 0 -0.791481 2.622644 -1.336914 12 1 0 -0.280702 0.327521 -2.290398 13 1 0 3.261963 -0.599937 -1.136922 14 1 0 3.262012 -0.599745 1.136922 15 1 0 2.247835 -0.320391 -2.603446 16 1 0 2.247915 -0.320057 2.603440 17 16 0 -1.013198 -0.585123 0.000037 18 8 0 -2.432109 -0.340732 0.000015 19 8 0 -0.596307 -1.963977 0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497817 0.000000 3 C 2.441817 1.518666 0.000000 4 C 2.859501 2.480685 1.507137 0.000000 5 C 2.480690 2.859492 2.359695 1.350573 0.000000 6 C 1.518664 2.441815 2.440968 2.359697 1.507137 7 C 1.331653 2.518367 3.726480 4.143616 3.612453 8 C 2.518365 1.331653 2.537885 3.612436 4.143597 9 H 3.432170 2.217801 1.095294 2.211059 3.327979 10 H 3.867482 3.309502 2.258028 1.077378 2.184405 11 H 3.309508 3.867471 3.409522 2.184405 1.077378 12 H 2.217801 3.432171 3.518690 3.327979 2.211058 13 H 2.126918 2.815953 4.244458 4.834460 4.505661 14 H 2.815950 2.126918 3.530588 4.505642 4.834437 15 H 2.129703 3.512065 4.557116 4.789549 3.988418 16 H 3.512064 2.129704 2.838572 3.988398 4.789528 17 S 2.534651 2.534658 1.857794 2.548275 2.548275 18 O 3.836290 3.836304 2.756539 2.969457 2.969449 19 O 2.921289 2.921294 2.773470 3.844794 3.844799 6 7 8 9 10 6 C 0.000000 7 C 2.537881 0.000000 8 C 3.726481 3.050350 0.000000 9 H 3.518690 4.648404 2.763106 0.000000 10 H 3.409524 5.117842 4.246962 2.537249 0.000000 11 H 2.258028 4.246985 5.117817 4.322586 2.673594 12 H 1.095294 2.763100 4.648410 4.580770 4.322585 13 H 3.530584 1.082242 2.847327 5.015687 5.738887 14 H 4.244457 2.847327 1.082242 3.839427 5.182197 15 H 2.838566 1.080536 4.129211 5.546424 5.781360 16 H 4.557118 4.129210 1.080536 2.628943 4.416190 17 S 1.857794 3.664016 3.664042 2.572073 3.482293 18 O 2.756521 4.976178 4.976214 3.212681 3.641530 19 O 2.773484 3.684977 3.685011 3.255282 4.781500 11 12 13 14 15 11 H 0.000000 12 H 2.537246 0.000000 13 H 5.182223 3.839422 0.000000 14 H 5.738856 5.015692 2.273845 0.000000 15 H 4.416220 2.628933 1.804797 3.885479 0.000000 16 H 5.781332 5.546432 3.885478 1.804797 5.206886 17 S 3.482293 2.572073 4.423788 4.423815 4.181213 18 O 3.641516 3.212648 5.812252 5.812285 5.355400 19 O 4.781509 3.255306 4.247317 4.247362 4.191545 16 17 18 19 16 H 0.000000 17 S 4.181247 0.000000 18 O 5.355453 1.439804 0.000000 19 O 4.191584 1.440498 2.450529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651171 1.0369048 0.9766877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0487055844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000356 0.000292 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000049 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) = -0.204962733000E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.42D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.10D-04 Max=8.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.09D-05 Max=4.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=7.02D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.02D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.72D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.74D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.81D-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 -0.001286829 -0.002060201 -0.000194227 2 6 -0.001286933 -0.002060168 0.000194462 3 6 -0.002314840 -0.003776434 -0.000099337 4 6 0.002834433 -0.001641799 0.000091204 5 6 0.002834386 -0.001641935 -0.000091309 6 6 -0.002314832 -0.003776621 0.000099629 7 6 -0.000390398 0.003201689 -0.001290940 8 6 -0.000390874 0.003201617 0.001290734 9 1 -0.000303116 -0.000399677 -0.000043492 10 1 0.000782025 -0.000096444 -0.000019327 11 1 0.000782019 -0.000096463 0.000019295 12 1 -0.000303102 -0.000399690 0.000043522 13 1 0.000076477 0.000700992 -0.000245597 14 1 0.000076430 0.000700973 0.000245539 15 1 -0.000148367 0.000230456 -0.000096157 16 1 -0.000148424 0.000230454 0.000096146 17 16 -0.001021874 0.002610648 -0.000000393 18 8 -0.000027535 0.002523010 0.000000671 19 8 0.002551354 0.002549594 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003776621 RMS 0.001492798 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 = 0.000000758 at pt 33 Maximum DWI gradient std dev = 0.010331956 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27249 NET REACTION COORDINATE UP TO THIS POINT = 3.83705 # 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 1.296655 0.119434 -0.749350 2 6 0 1.296671 0.119519 0.749317 3 6 0 -0.106119 0.464674 1.220666 4 6 0 -0.499541 1.814597 0.675272 5 6 0 -0.499550 1.814533 -0.675434 6 6 0 -0.106139 0.464557 -1.220707 7 6 0 2.303280 -0.266652 -1.530263 8 6 0 2.303328 -0.266444 1.530250 9 1 0 -0.290898 0.313808 2.289682 10 1 0 -0.762046 2.622490 1.337546 11 1 0 -0.762064 2.622362 -1.337782 12 1 0 -0.290939 0.313592 -2.289706 13 1 0 3.267961 -0.572393 -1.146971 14 1 0 3.268008 -0.572202 1.146969 15 1 0 2.242529 -0.306764 -2.608433 16 1 0 2.242606 -0.306430 2.608426 17 16 0 -1.015918 -0.583072 0.000037 18 8 0 -2.433560 -0.334241 0.000017 19 8 0 -0.590334 -1.958693 0.000114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498668 0.000000 3 C 2.442935 1.519580 0.000000 4 C 2.851219 2.470860 1.508153 0.000000 5 C 2.470865 2.851210 2.360530 1.350706 0.000000 6 C 1.519579 2.442934 2.441373 2.360532 1.508154 7 C 1.331233 2.521681 3.729297 4.129381 3.594150 8 C 2.521680 1.331233 2.536890 3.594133 4.129362 9 H 3.434214 2.220551 1.095308 2.214096 3.329809 10 H 3.854696 3.293811 2.258333 1.077129 2.184900 11 H 3.293817 3.854685 3.410504 2.184900 1.077129 12 H 2.220551 3.434215 3.518479 3.329809 2.214095 13 H 2.126682 2.821460 4.250369 4.817921 4.484852 14 H 2.821457 2.126681 3.530620 4.484833 4.817898 15 H 2.128969 3.514378 4.557770 4.775127 3.969305 16 H 3.514377 2.128970 2.834959 3.969284 4.775106 17 S 2.530433 2.530440 1.848091 2.543896 2.543896 18 O 3.831694 3.831707 2.746858 2.968822 2.968815 19 O 2.905346 2.905351 2.756251 3.834293 3.834298 6 7 8 9 10 6 C 0.000000 7 C 2.536886 0.000000 8 C 3.729297 3.060514 0.000000 9 H 3.518479 4.653888 2.764677 0.000000 10 H 3.410506 5.095851 4.216585 2.541369 0.000000 11 H 2.258333 4.216608 5.095825 4.325496 2.675328 12 H 1.095308 2.764671 4.653894 4.579388 4.325495 13 H 3.530617 1.082128 2.862103 5.026073 5.711485 14 H 4.250368 2.862103 1.082128 3.841435 5.146232 15 H 2.834954 1.080625 4.139326 5.549315 5.760100 16 H 4.557772 4.139325 1.080624 2.627725 4.384249 17 S 1.848091 3.668654 3.668679 2.563693 3.482672 18 O 2.746841 4.978351 4.978385 3.202114 3.650370 19 O 2.756264 3.684842 3.684875 3.239760 4.775504 11 12 13 14 15 11 H 0.000000 12 H 2.541365 0.000000 13 H 5.146259 3.841430 0.000000 14 H 5.711454 5.026078 2.293939 0.000000 15 H 4.384281 2.627716 1.804977 3.901936 0.000000 16 H 5.760072 5.549322 3.901935 1.804977 5.216859 17 S 3.482672 2.563693 4.434790 4.434816 4.183054 18 O 3.650357 3.202085 5.820622 5.820653 5.354492 19 O 4.775512 3.239782 4.257238 4.257281 4.190286 16 17 18 19 16 H 0.000000 17 S 4.183086 0.000000 18 O 5.354540 1.439314 0.000000 19 O 4.190324 1.439950 2.456894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704716 1.0367384 0.9805164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2957762245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000431 0.000559 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213118721333E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.97D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.97D-05 Max=4.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=7.26D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.01D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.70D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.67D-08 Max=4.08D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.36D-08 Max=8.70D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.23D-09 Max=1.80D-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 -0.000717717 -0.001760771 -0.000163067 2 6 -0.000717806 -0.001760749 0.000163246 3 6 -0.001120288 -0.002136715 0.000127076 4 6 0.002468458 -0.001048162 0.000060517 5 6 0.002468427 -0.001048268 -0.000060712 6 6 -0.001120254 -0.002136868 -0.000126962 7 6 -0.000143748 0.002787414 -0.001030419 8 6 -0.000144168 0.002787297 0.001030246 9 1 -0.000146124 -0.000205141 -0.000008347 10 1 0.000518184 -0.000070731 -0.000035254 11 1 0.000518180 -0.000070743 0.000035221 12 1 -0.000146111 -0.000205162 0.000008359 13 1 0.000033221 0.000498655 -0.000202505 14 1 0.000033187 0.000498635 0.000202472 15 1 -0.000075768 0.000309647 -0.000083117 16 1 -0.000075824 0.000309640 0.000083092 17 16 -0.002228278 0.000437262 -0.000000082 18 8 -0.000756538 0.001727889 0.000000609 19 8 0.001352968 0.001086874 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787414 RMS 0.001061727 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 = 0.000000098 at pt 22 Maximum DWI gradient std dev = 0.011929319 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27260 NET REACTION COORDINATE UP TO THIS POINT = 4.10965 # 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 1.293132 0.110995 -0.749626 2 6 0 1.293148 0.111081 0.749594 3 6 0 -0.110503 0.455007 1.221098 4 6 0 -0.487013 1.809973 0.675322 5 6 0 -0.487022 1.809908 -0.675485 6 6 0 -0.110522 0.454889 -1.221139 7 6 0 2.303633 -0.252444 -1.535838 8 6 0 2.303679 -0.252236 1.535825 9 1 0 -0.297780 0.303501 2.289526 10 1 0 -0.734445 2.622316 1.337710 11 1 0 -0.734463 2.622187 -1.337948 12 1 0 -0.297820 0.303284 -2.289549 13 1 0 3.274082 -0.545822 -1.157955 14 1 0 3.274126 -0.545632 1.157952 15 1 0 2.239596 -0.285523 -2.614165 16 1 0 2.239670 -0.285189 2.614157 17 16 0 -1.020751 -0.583090 0.000037 18 8 0 -2.437243 -0.328695 0.000020 19 8 0 -0.587466 -1.956116 0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499219 0.000000 3 C 2.443826 1.520143 0.000000 4 C 2.843574 2.461853 1.508498 0.000000 5 C 2.461859 2.843566 2.361049 1.350807 0.000000 6 C 1.520142 2.443825 2.442236 2.361051 1.508498 7 C 1.330914 2.525160 3.732189 4.114669 3.575089 8 C 2.525158 1.330914 2.535255 3.575071 4.114649 9 H 3.435768 2.222492 1.095247 2.216060 3.331120 10 H 3.843797 3.280749 2.258347 1.076979 2.184990 11 H 3.280755 3.843786 3.410970 2.184990 1.076979 12 H 2.222492 3.435770 3.518913 3.331121 2.216058 13 H 2.126571 2.827430 4.256402 4.801719 4.464094 14 H 2.827427 2.126570 3.530010 4.464075 4.801696 15 H 2.128269 3.516807 4.558573 4.758805 3.947627 16 H 3.516807 2.128269 2.830515 3.947605 4.758784 17 S 2.529388 2.529395 1.843146 2.543155 2.543155 18 O 3.830273 3.830285 2.742069 2.972092 2.972085 19 O 2.893390 2.893395 2.744414 3.827456 3.827460 6 7 8 9 10 6 C 0.000000 7 C 2.535252 0.000000 8 C 3.732189 3.071663 0.000000 9 H 3.518913 4.659382 2.764869 0.000000 10 H 3.410972 5.074588 4.187182 2.544313 0.000000 11 H 2.258347 4.187206 5.074563 4.327305 2.675658 12 H 1.095247 2.764864 4.659387 4.579076 4.327304 13 H 3.530008 1.081959 2.878250 5.036335 5.686275 14 H 4.256401 2.878249 1.081959 3.841875 5.112421 15 H 2.830510 1.080733 4.150618 5.552605 5.737401 16 H 4.558575 4.150617 1.080733 2.624994 4.350662 17 S 1.843146 3.676924 3.676948 2.559393 3.485107 18 O 2.742054 4.984033 4.984063 3.196688 3.660246 19 O 2.744425 3.690542 3.690574 3.229737 4.772086 11 12 13 14 15 11 H 0.000000 12 H 2.544310 0.000000 13 H 5.112447 3.841871 0.000000 14 H 5.686245 5.036340 2.315907 0.000000 15 H 4.350694 2.624986 1.805121 3.920048 0.000000 16 H 5.737372 5.552611 3.920047 1.805121 5.228322 17 S 3.485107 2.559393 4.448362 4.448386 4.189566 18 O 3.660235 3.196663 5.831576 5.831604 5.358046 19 O 4.772093 3.229757 4.271019 4.271060 4.197334 16 17 18 19 16 H 0.000000 17 S 4.189596 0.000000 18 O 5.358089 1.439154 0.000000 19 O 4.197371 1.439769 2.463772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5739818 1.0351509 0.9825865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4129823786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000518 0.000773 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000121 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) = -0.218963752306E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.36D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.87D-04 Max=7.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.90D-05 Max=4.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.01D-05 Max=7.46D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.02D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.71D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=6.65D-08 Max=3.98D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.63D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.19D-09 Max=1.78D-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 -0.000233631 -0.001344452 -0.000160613 2 6 -0.000233716 -0.001344433 0.000160737 3 6 -0.000531274 -0.001290706 0.000033011 4 6 0.001927188 -0.000620503 0.000032804 5 6 0.001927186 -0.000620586 -0.000033039 6 6 -0.000531246 -0.001290839 -0.000032970 7 6 0.000044308 0.002298860 -0.000714020 8 6 0.000043968 0.002298698 0.000713891 9 1 -0.000070546 -0.000112385 -0.000006916 10 1 0.000354128 -0.000049840 -0.000026621 11 1 0.000354127 -0.000049850 0.000026589 12 1 -0.000070536 -0.000112407 0.000006921 13 1 0.000023618 0.000347266 -0.000144594 14 1 0.000023592 0.000347241 0.000144577 15 1 -0.000027527 0.000306622 -0.000048019 16 1 -0.000027576 0.000306607 0.000047992 17 16 -0.002182608 -0.000271281 0.000000042 18 8 -0.000886246 0.000953862 0.000000541 19 8 0.000096789 0.000248125 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298860 RMS 0.000781829 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 = 0.000000082 at pt 73 Maximum DWI gradient std dev = 0.014800141 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27310 NET REACTION COORDINATE UP TO THIS POINT = 4.38275 # 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 1.291059 0.102819 -0.749788 2 6 0 1.291075 0.102904 0.749757 3 6 0 -0.113236 0.446582 1.221064 4 6 0 -0.474137 1.806073 0.675336 5 6 0 -0.474146 1.806007 -0.675501 6 6 0 -0.113255 0.446463 -1.221105 7 6 0 2.305560 -0.236856 -1.541081 8 6 0 2.305603 -0.236650 1.541066 9 1 0 -0.302372 0.295076 2.289095 10 1 0 -0.708487 2.622030 1.337870 11 1 0 -0.708505 2.621900 -1.338111 12 1 0 -0.302411 0.294857 -2.289118 13 1 0 3.280865 -0.519962 -1.168320 14 1 0 3.280907 -0.519774 1.168315 15 1 0 2.239290 -0.259810 -2.619640 16 1 0 2.239359 -0.259478 2.619630 17 16 0 -1.026442 -0.584152 0.000037 18 8 0 -2.442052 -0.324608 0.000023 19 8 0 -0.589786 -1.956106 0.000110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499544 0.000000 3 C 2.444274 1.520636 0.000000 4 C 2.836895 2.454036 1.508736 0.000000 5 C 2.454042 2.836886 2.361197 1.350837 0.000000 6 C 1.520635 2.444273 2.442168 2.361199 1.508737 7 C 1.330690 2.528350 3.734583 4.100339 3.556583 8 C 2.528349 1.330690 2.533770 3.556566 4.100320 9 H 3.436684 2.223863 1.095179 2.217393 3.331854 10 H 3.834440 3.269575 2.258438 1.076874 2.185057 11 H 3.269580 3.834430 3.411119 2.185057 1.076874 12 H 2.223862 3.436685 3.518549 3.331854 2.217392 13 H 2.126583 2.833063 4.261841 4.786392 4.444448 14 H 2.833061 2.126582 3.529424 4.444429 4.786370 15 H 2.127672 3.519021 4.558988 4.742090 3.925559 16 H 3.519020 2.127672 2.826519 3.925537 4.742070 17 S 2.530806 2.530812 1.840452 2.544454 2.544454 18 O 3.831583 3.831592 2.740266 2.978009 2.978004 19 O 2.887749 2.887754 2.736920 3.824041 3.824045 6 7 8 9 10 6 C 0.000000 7 C 2.533767 0.000000 8 C 3.734582 3.082147 0.000000 9 H 3.518548 4.664173 2.764745 0.000000 10 H 3.411121 5.054312 4.159096 2.546463 0.000000 11 H 2.258438 4.159119 5.054287 4.328473 2.675982 12 H 1.095179 2.764741 4.664177 4.578213 4.328473 13 H 3.529422 1.081814 2.893471 5.045552 5.662865 14 H 4.261840 2.893471 1.081814 3.841877 5.080841 15 H 2.826516 1.080837 4.161299 5.555504 5.714567 16 H 4.558989 4.161299 1.080837 2.622438 4.316919 17 S 1.840452 3.687533 3.687554 2.556777 3.488625 18 O 2.740255 4.992246 4.992272 3.194071 3.671207 19 O 2.736929 3.703258 3.703289 3.223333 4.771061 11 12 13 14 15 11 H 0.000000 12 H 2.546460 0.000000 13 H 5.080867 3.841873 0.000000 14 H 5.662835 5.045556 2.336635 0.000000 15 H 4.316951 2.622431 1.805240 3.937151 0.000000 16 H 5.714539 5.555509 3.937150 1.805240 5.239270 17 S 3.488624 2.556777 4.463415 4.463438 4.199156 18 O 3.671199 3.194051 5.844225 5.844250 5.364866 19 O 4.771066 3.223350 4.290650 4.290689 4.212384 16 17 18 19 16 H 0.000000 17 S 4.199183 0.000000 18 O 5.364903 1.439206 0.000000 19 O 4.212420 1.439766 2.468334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5765985 1.0324307 0.9830374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4324265270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000604 0.000886 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000142 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) = -0.223210834649E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.35D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.85D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.01D-05 Max=7.59D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.03D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.72D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=6.63D-08 Max=3.96D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=8.57D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.76D-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 0.000065771 -0.000913765 -0.000161143 2 6 0.000065693 -0.000913744 0.000161217 3 6 -0.000226002 -0.000840976 -0.000030029 4 6 0.001375636 -0.000412120 0.000020393 5 6 0.001375637 -0.000412191 -0.000020620 6 6 -0.000225982 -0.000841095 0.000030042 7 6 0.000145514 0.001801722 -0.000397017 8 6 0.000145255 0.001801516 0.000396932 9 1 -0.000032924 -0.000070219 -0.000008211 10 1 0.000239039 -0.000043089 -0.000019099 11 1 0.000239041 -0.000043098 0.000019071 12 1 -0.000032917 -0.000070241 0.000008213 13 1 0.000019643 0.000251800 -0.000089055 14 1 0.000019624 0.000251771 0.000089046 15 1 -0.000001375 0.000247700 -0.000008313 16 1 -0.000001412 0.000247679 0.000008292 17 16 -0.001692321 -0.000387668 0.000000076 18 8 -0.000727253 0.000523210 0.000000447 19 8 -0.000750667 -0.000177192 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801722 RMS 0.000577844 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 = 0.000000077 at pt 73 Maximum DWI gradient std dev = 0.020212583 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27331 NET REACTION COORDINATE UP TO THIS POINT = 4.65606 # 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 1.290436 0.095767 -0.749869 2 6 0 1.290451 0.095852 0.749838 3 6 0 -0.114636 0.438689 1.220700 4 6 0 -0.462040 1.802161 0.675335 5 6 0 -0.462049 1.802094 -0.675503 6 6 0 -0.114655 0.438568 -1.220740 7 6 0 2.309120 -0.220519 -1.545210 8 6 0 2.309161 -0.220315 1.545195 9 1 0 -0.305161 0.287274 2.288437 10 1 0 -0.685197 2.620919 1.338127 11 1 0 -0.685215 2.620788 -1.338372 12 1 0 -0.305200 0.287052 -2.288460 13 1 0 3.288670 -0.493834 -1.176596 14 1 0 3.288708 -0.493650 1.176591 15 1 0 2.241564 -0.233153 -2.623928 16 1 0 2.241628 -0.232824 2.623916 17 16 0 -1.032192 -0.585744 0.000037 18 8 0 -2.446989 -0.320889 0.000026 19 8 0 -0.597665 -1.958388 0.000109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499707 0.000000 3 C 2.444373 1.521025 0.000000 4 C 2.830928 2.447092 1.509029 0.000000 5 C 2.447097 2.830921 2.361177 1.350838 0.000000 6 C 1.521024 2.444372 2.441440 2.361178 1.509029 7 C 1.330535 2.530815 3.736229 4.086732 3.539312 8 C 2.530815 1.330535 2.532661 3.539295 4.086714 9 H 3.437136 2.224838 1.095120 2.218465 3.332301 10 H 3.826127 3.259637 2.258641 1.076782 2.185172 11 H 3.259642 3.826118 3.411153 2.185171 1.076782 12 H 2.224838 3.437137 3.517600 3.332301 2.218464 13 H 2.126656 2.837562 4.266042 4.771694 4.426090 14 H 2.837561 2.126656 3.529016 4.426072 4.771673 15 H 2.127189 3.520676 4.558971 4.726215 3.904883 16 H 3.520676 2.127189 2.823460 3.904862 4.726195 17 S 2.534051 2.534057 1.838855 2.546211 2.546211 18 O 3.834617 3.834625 2.739868 2.983858 2.983854 19 O 2.889108 2.889114 2.732972 3.823094 3.823097 6 7 8 9 10 6 C 0.000000 7 C 2.532659 0.000000 8 C 3.736229 3.090405 0.000000 9 H 3.517600 4.667887 2.764911 0.000000 10 H 3.411155 5.035210 4.132997 2.548218 0.000000 11 H 2.258641 4.133020 5.035187 4.329373 2.676499 12 H 1.095120 2.764908 4.667891 4.576897 4.329373 13 H 3.529014 1.081709 2.905580 5.052940 5.640668 14 H 4.266041 2.905580 1.081709 3.842127 5.051589 15 H 2.823457 1.080905 4.169691 5.557696 5.692938 16 H 4.558971 4.169690 1.080905 2.620913 4.285254 17 S 1.838855 3.699398 3.699417 2.554899 3.491931 18 O 2.739859 5.001840 5.001862 3.192822 3.680851 19 O 2.732979 3.722580 3.722610 3.219472 4.771584 11 12 13 14 15 11 H 0.000000 12 H 2.548216 0.000000 13 H 5.051614 3.842124 0.000000 14 H 5.640641 5.052944 2.353187 0.000000 15 H 4.285285 2.620907 1.805313 3.950736 0.000000 16 H 5.692911 5.557700 3.950736 1.805313 5.247844 17 S 3.491931 2.554899 4.479147 4.479167 4.210343 18 O 3.680845 3.192808 5.857656 5.857677 5.373580 19 O 4.771588 3.219485 4.316614 4.316650 4.233583 16 17 18 19 16 H 0.000000 17 S 4.210367 0.000000 18 O 5.373610 1.439374 0.000000 19 O 4.233618 1.439780 2.470101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5792427 1.0288945 0.9822516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3910269608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000664 0.000903 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000162 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) = -0.226275259563E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=1.43D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.34D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.74D-04 Max=7.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.79D-05 Max=4.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.01D-05 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.03D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.71D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=6.58D-08 Max=3.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=8.52D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.74D-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 0.000211545 -0.000558778 -0.000149192 2 6 0.000211467 -0.000558758 0.000149220 3 6 -0.000062574 -0.000580091 -0.000037949 4 6 0.000875598 -0.000326379 0.000013919 5 6 0.000875596 -0.000326442 -0.000014110 6 6 -0.000062562 -0.000580195 0.000037949 7 6 0.000183567 0.001332914 -0.000140385 8 6 0.000183389 0.001332683 0.000140341 9 1 -0.000012157 -0.000048660 -0.000006705 10 1 0.000147488 -0.000039886 -0.000013371 11 1 0.000147489 -0.000039894 0.000013349 12 1 -0.000012152 -0.000048680 0.000006706 13 1 0.000011785 0.000185275 -0.000044645 14 1 0.000011775 0.000185243 0.000044638 15 1 0.000012327 0.000175160 0.000014599 16 1 0.000012300 0.000175135 -0.000014611 17 16 -0.001169230 -0.000364395 0.000000078 18 8 -0.000483700 0.000428501 0.000000332 19 8 -0.001081951 -0.000342755 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332914 RMS 0.000423876 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 = 0.000000060 at pt 49 Maximum DWI gradient std dev = 0.026565232 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27338 NET REACTION COORDINATE UP TO THIS POINT = 4.92945 # 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 1.291115 0.090199 -0.749884 2 6 0 1.291129 0.090285 0.749854 3 6 0 -0.114886 0.430876 1.220252 4 6 0 -0.451889 1.797552 0.675339 5 6 0 -0.451898 1.797485 -0.675509 6 6 0 -0.114905 0.430754 -1.220292 7 6 0 2.314252 -0.204047 -1.547800 8 6 0 2.314289 -0.203847 1.547783 9 1 0 -0.306305 0.279378 2.287767 10 1 0 -0.666386 2.618264 1.338427 11 1 0 -0.666404 2.618131 -1.338676 12 1 0 -0.306343 0.279153 -2.287790 13 1 0 3.297487 -0.467314 -1.181892 14 1 0 3.297522 -0.467135 1.181885 15 1 0 2.246441 -0.207738 -2.626603 16 1 0 2.246502 -0.207412 2.626588 17 16 0 -1.037558 -0.587721 0.000038 18 8 0 -2.451252 -0.315687 0.000029 19 8 0 -0.610202 -1.962570 0.000107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499738 0.000000 3 C 2.444245 1.521235 0.000000 4 C 2.825664 2.440989 1.509405 0.000000 5 C 2.440993 2.825657 2.361166 1.350848 0.000000 6 C 1.521234 2.444244 2.440544 2.361167 1.509406 7 C 1.330436 2.532316 3.737104 4.074344 3.524004 8 C 2.532316 1.330436 2.532004 3.523989 4.074328 9 H 3.437276 2.225473 1.095072 2.219453 3.332694 10 H 3.818896 3.250994 2.258934 1.076691 2.185320 11 H 3.250999 3.818888 3.411212 2.185320 1.076691 12 H 2.225473 3.437277 3.516537 3.332694 2.219452 13 H 2.126730 2.840428 4.268645 4.757808 4.409492 14 H 2.840427 2.126730 3.528799 4.409476 4.757790 15 H 2.126850 3.521633 4.558726 4.712217 3.886994 16 H 3.521633 2.126849 2.821586 3.886974 4.712199 17 S 2.538636 2.538641 1.837875 2.547266 2.547266 18 O 3.838284 3.838290 2.739508 2.986516 2.986513 19 O 2.896784 2.896790 2.731790 3.823548 3.823550 6 7 8 9 10 6 C 0.000000 7 C 2.532003 0.000000 8 C 3.737104 3.095583 0.000000 9 H 3.516537 4.670396 2.765610 0.000000 10 H 3.411213 5.017963 4.110056 2.549763 0.000000 11 H 2.258934 4.110077 5.017942 4.330188 2.677103 12 H 1.095072 2.765607 4.670399 4.575558 4.330188 13 H 3.528798 1.081642 2.913283 5.058004 5.620061 14 H 4.268644 2.913283 1.081642 3.842894 5.025610 15 H 2.821584 1.080938 4.174939 5.559212 5.673827 16 H 4.558726 4.174939 1.080938 2.620799 4.257783 17 S 1.837875 3.711823 3.711840 2.553488 3.493908 18 O 2.739503 5.011813 5.011830 3.191966 3.685800 19 O 2.731794 3.747112 3.747140 3.217464 4.772662 11 12 13 14 15 11 H 0.000000 12 H 2.549761 0.000000 13 H 5.025633 3.842891 0.000000 14 H 5.620036 5.058007 2.363777 0.000000 15 H 4.257812 2.620795 1.805344 3.959373 0.000000 16 H 5.673802 5.559215 3.959373 1.805344 5.253191 17 S 3.493908 2.553488 4.494893 4.494911 4.222354 18 O 3.685797 3.191956 5.870939 5.870956 5.383231 19 O 4.772664 3.217472 4.347752 4.347785 4.259044 16 17 18 19 16 H 0.000000 17 S 4.222374 0.000000 18 O 5.383254 1.439630 0.000000 19 O 4.259077 1.439738 2.470160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5825141 1.0248384 0.9806291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3187632237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000683 0.000846 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000183 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) = -0.228431517911E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.34D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=7.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.75D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.01D-05 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.02D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.69D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=6.52D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=8.48D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.13D-09 Max=1.73D-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 0.000256342 -0.000314704 -0.000129034 2 6 0.000256265 -0.000314686 0.000129023 3 6 0.000019059 -0.000406717 -0.000024796 4 6 0.000469757 -0.000274888 0.000008387 5 6 0.000469752 -0.000274937 -0.000008531 6 6 0.000019067 -0.000406802 0.000024794 7 6 0.000169836 0.000916860 0.000019582 8 6 0.000169728 0.000916623 -0.000019595 9 1 -0.000000942 -0.000035046 -0.000004028 10 1 0.000076374 -0.000033110 -0.000007630 11 1 0.000076374 -0.000033118 0.000007612 12 1 -0.000000939 -0.000035062 0.000004029 13 1 0.000000969 0.000130678 -0.000015880 14 1 0.000000969 0.000130645 0.000015875 15 1 0.000017209 0.000112686 0.000021445 16 1 0.000017191 0.000112661 -0.000021449 17 16 -0.000731847 -0.000309447 0.000000066 18 8 -0.000249863 0.000456521 0.000000215 19 8 -0.001035303 -0.000338156 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035303 RMS 0.000301863 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 = 0.000000046 at pt 49 Maximum DWI gradient std dev = 0.033370388 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27335 NET REACTION COORDINATE UP TO THIS POINT = 5.20279 # 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 1.292895 0.086065 -0.749849 2 6 0 1.292909 0.086150 0.749820 3 6 0 -0.114138 0.422995 1.219874 4 6 0 -0.444555 1.791940 0.675357 5 6 0 -0.444564 1.791871 -0.675530 6 6 0 -0.114157 0.422872 -1.219915 7 6 0 2.320655 -0.188065 -1.548908 8 6 0 2.320690 -0.187869 1.548890 9 1 0 -0.305919 0.271138 2.287235 10 1 0 -0.653537 2.613741 1.338721 11 1 0 -0.653555 2.613606 -1.338974 12 1 0 -0.305956 0.270909 -2.287257 13 1 0 3.306981 -0.441143 -1.184248 14 1 0 3.307013 -0.440971 1.184240 15 1 0 2.253570 -0.184543 -2.627766 16 1 0 2.253626 -0.184223 2.627749 17 16 0 -1.042244 -0.589978 0.000038 18 8 0 -2.454279 -0.307787 0.000032 19 8 0 -0.625972 -1.968095 0.000107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499669 0.000000 3 C 2.443987 1.521249 0.000000 4 C 2.821339 2.435990 1.509862 0.000000 5 C 2.435993 2.821334 2.361263 1.350887 0.000000 6 C 1.521249 2.443987 2.439789 2.361263 1.509862 7 C 1.330388 2.532904 3.737347 4.063762 3.511321 8 C 2.532904 1.330388 2.531757 3.511307 4.063748 9 H 3.437199 2.225785 1.095034 2.220407 3.333141 10 H 3.813118 3.244099 2.259302 1.076607 2.185486 11 H 3.244103 3.813111 3.411371 2.185485 1.076607 12 H 2.225784 3.437200 3.515664 3.333141 2.220406 13 H 2.126780 2.841679 4.269730 4.745399 4.395366 14 H 2.841679 2.126780 3.528737 4.395352 4.745383 15 H 2.126663 3.521964 4.558451 4.700743 3.872643 16 H 3.521964 2.126663 2.820839 3.872626 4.700727 17 S 2.544060 2.544064 1.837252 2.546924 2.546924 18 O 3.841713 3.841717 2.738306 2.983942 2.983941 19 O 2.909306 2.909312 2.732603 3.824492 3.824493 6 7 8 9 10 6 C 0.000000 7 C 2.531757 0.000000 8 C 3.737347 3.097798 0.000000 9 H 3.515664 4.671803 2.766751 0.000000 10 H 3.411372 5.003432 4.091358 2.551138 0.000000 11 H 2.259301 4.091377 5.003414 4.330981 2.677695 12 H 1.095034 2.766749 4.671806 4.574492 4.330981 13 H 3.528737 1.081603 2.916670 5.060789 5.602088 14 H 4.269730 2.916669 1.081603 3.844083 5.004107 15 H 2.820839 1.080948 4.177196 5.560203 5.658152 16 H 4.558451 4.177196 1.080948 2.621941 4.235775 17 S 1.837252 3.724225 3.724239 2.552443 3.493850 18 O 2.738303 5.021309 5.021322 3.190910 3.683761 19 O 2.732605 3.774992 3.775017 3.216762 4.773455 11 12 13 14 15 11 H 0.000000 12 H 2.551137 0.000000 13 H 5.004126 3.844081 0.000000 14 H 5.602067 5.060792 2.368488 0.000000 15 H 4.235800 2.621938 1.805342 3.963191 0.000000 16 H 5.658130 5.560206 3.963191 1.805342 5.255515 17 S 3.493850 2.552443 4.510038 4.510052 4.234634 18 O 3.683760 3.190905 5.883233 5.883246 5.392991 19 O 4.773457 3.216766 4.382054 4.382083 4.287019 16 17 18 19 16 H 0.000000 17 S 4.234650 0.000000 18 O 5.393009 1.439957 0.000000 19 O 4.287049 1.439614 2.469682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5865514 1.0205589 0.9785488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2368166190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000653 0.000740 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000203 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) = -0.229873514087E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.34D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.73D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.99D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.01D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.66D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=6.45D-08 Max=3.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.73D-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 0.000238448 -0.000163992 -0.000106867 2 6 0.000238365 -0.000163977 0.000106824 3 6 0.000047972 -0.000267597 -0.000010973 4 6 0.000197838 -0.000208490 0.000003642 5 6 0.000197827 -0.000208527 -0.000003740 6 6 0.000047978 -0.000267663 0.000010969 7 6 0.000111594 0.000565879 0.000085711 8 6 0.000111549 0.000565662 -0.000085698 9 1 0.000003711 -0.000023715 -0.000001803 10 1 0.000029714 -0.000022280 -0.000002718 11 1 0.000029713 -0.000022285 0.000002706 12 1 0.000003713 -0.000023727 0.000001805 13 1 -0.000010223 0.000083643 -0.000002357 14 1 -0.000010214 0.000083612 0.000002353 15 1 0.000014129 0.000065254 0.000020180 16 1 0.000014121 0.000065233 -0.000020178 17 16 -0.000409136 -0.000235261 0.000000053 18 8 -0.000073620 0.000414053 0.000000112 19 8 -0.000783479 -0.000235823 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783479 RMS 0.000200015 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 = 0.000000051 at pt 47 Maximum DWI gradient std dev = 0.042721851 at pt 72 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27347 NET REACTION COORDINATE UP TO THIS POINT = 5.47626 # 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 1.295498 0.083094 -0.749781 2 6 0 1.295511 0.083177 0.749752 3 6 0 -0.112617 0.415130 1.219604 4 6 0 -0.439977 1.785493 0.675391 5 6 0 -0.439986 1.785424 -0.675567 6 6 0 -0.112636 0.415004 -1.219645 7 6 0 2.327791 -0.172953 -1.548987 8 6 0 2.327823 -0.172764 1.548968 9 1 0 -0.304299 0.262656 2.286866 10 1 0 -0.646389 2.607665 1.338987 11 1 0 -0.646408 2.607527 -1.339245 12 1 0 -0.304335 0.262422 -2.286888 13 1 0 3.316683 -0.416047 -1.184548 14 1 0 3.316711 -0.415885 1.184538 15 1 0 2.262046 -0.163696 -2.627891 16 1 0 2.262097 -0.163384 2.627872 17 16 0 -1.046172 -0.592392 0.000039 18 8 0 -2.455964 -0.297380 0.000034 19 8 0 -0.643591 -1.974365 0.000107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499533 0.000000 3 C 2.443668 1.521111 0.000000 4 C 2.818005 2.432144 1.510374 0.000000 5 C 2.432147 2.818000 2.361472 1.350957 0.000000 6 C 1.521111 2.443668 2.439250 2.361473 1.510374 7 C 1.330383 2.532865 3.737182 4.055109 3.501242 8 C 2.532865 1.330383 2.531767 3.501231 4.055098 9 H 3.436977 2.225831 1.095005 2.221327 3.333653 10 H 3.808849 3.239013 2.259729 1.076537 2.185660 11 H 3.239017 3.808845 3.411634 2.185660 1.076537 12 H 2.225830 3.436978 3.515048 3.333653 2.221327 13 H 2.126817 2.841808 4.269765 4.734832 4.383845 14 H 2.841808 2.126817 3.528754 4.383834 4.734820 15 H 2.126598 3.521875 4.558210 4.691688 3.861556 16 H 3.521875 2.126597 2.820844 3.861542 4.691675 17 S 2.549888 2.549891 1.836835 2.545174 2.545174 18 O 3.844534 3.844537 2.736110 2.976352 2.976352 19 O 2.924985 2.924990 2.734738 3.825441 3.825442 6 7 8 9 10 6 C 0.000000 7 C 2.531767 0.000000 8 C 3.737182 3.097955 0.000000 9 H 3.515048 4.672410 2.768058 0.000000 10 H 3.411635 4.991791 4.076862 2.552365 0.000000 11 H 2.259729 4.076876 4.991777 4.331759 2.678232 12 H 1.095005 2.768056 4.672412 4.573754 4.331759 13 H 3.528754 1.081581 2.917043 5.061902 5.587217 14 H 4.269765 2.917043 1.081581 3.845420 4.987170 15 H 2.820844 1.080945 4.177387 5.560821 5.645844 16 H 4.558210 4.177387 1.080945 2.623772 4.218913 17 S 1.836835 3.736179 3.736189 2.551678 3.491843 18 O 2.736109 5.029836 5.029845 3.189499 3.675138 19 O 2.734738 3.804457 3.804476 3.216931 4.773636 11 12 13 14 15 11 H 0.000000 12 H 2.552364 0.000000 13 H 4.987185 3.845418 0.000000 14 H 5.587201 5.061904 2.369086 0.000000 15 H 4.218932 2.623770 1.805320 3.963652 0.000000 16 H 5.645827 5.560823 3.963652 1.805320 5.255763 17 S 3.491844 2.551678 4.524251 4.524261 4.246657 18 O 3.675139 3.189497 5.894129 5.894138 5.402173 19 O 4.773637 3.216932 4.417639 4.417661 4.315973 16 17 18 19 16 H 0.000000 17 S 4.246669 0.000000 18 O 5.402183 1.440328 0.000000 19 O 4.315997 1.439417 2.469205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5910995 1.0162898 0.9762982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1558528247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000592 0.000626 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000215 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) = -0.230718437332E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.35D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=7.16D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.72D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.88D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.99D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.62D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=6.37D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=8.39D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.73D-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 0.000183734 -0.000076914 -0.000087342 2 6 0.000183643 -0.000076897 0.000087269 3 6 0.000039759 -0.000138289 -0.000003191 4 6 0.000059017 -0.000114424 0.000000968 5 6 0.000059008 -0.000114449 -0.000001027 6 6 0.000039766 -0.000138332 0.000003186 7 6 0.000021921 0.000276909 0.000091602 8 6 0.000021934 0.000276730 -0.000091562 9 1 0.000003582 -0.000012406 -0.000000683 10 1 0.000007233 -0.000010824 -0.000000272 11 1 0.000007231 -0.000010828 0.000000264 12 1 0.000003583 -0.000012414 0.000000685 13 1 -0.000020748 0.000043511 0.000001065 14 1 -0.000020729 0.000043486 -0.000001067 15 1 0.000005484 0.000030075 0.000016217 16 1 0.000005481 0.000030056 -0.000016209 17 16 -0.000193075 -0.000147153 0.000000041 18 8 0.000027002 0.000242149 0.000000036 19 8 -0.000433823 -0.000089986 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433823 RMS 0.000107806 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 = 0.000000034 at pt 87 Maximum DWI gradient std dev = 0.064591346 at pt 97 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27392 NET REACTION COORDINATE UP TO THIS POINT = 5.75018 # 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 1.298567 0.080823 -0.749698 2 6 0 1.298579 0.080904 0.749668 3 6 0 -0.110649 0.407326 1.219400 4 6 0 -0.437073 1.778606 0.675432 5 6 0 -0.437084 1.778534 -0.675614 6 6 0 -0.110668 0.407196 -1.219441 7 6 0 2.335149 -0.158507 -1.548585 8 6 0 2.335175 -0.158335 1.548564 9 1 0 -0.301963 0.254081 2.286593 10 1 0 -0.642698 2.600733 1.339232 11 1 0 -0.642719 2.600590 -1.339499 12 1 0 -0.301999 0.253837 -2.286615 13 1 0 3.326275 -0.391866 -1.183890 14 1 0 3.326296 -0.391731 1.183878 15 1 0 2.270936 -0.144396 -2.627522 16 1 0 2.270980 -0.144106 2.627501 17 16 0 -1.049581 -0.594879 0.000040 18 8 0 -2.456704 -0.285593 0.000035 19 8 0 -0.662075 -1.980908 0.000111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499366 0.000000 3 C 2.443325 1.520895 0.000000 4 C 2.815299 2.429031 1.510915 0.000000 5 C 2.429032 2.815298 2.361747 1.351046 0.000000 6 C 1.520895 2.443325 2.438841 2.361747 1.510915 7 C 1.330414 2.532540 3.736821 4.047699 3.492775 8 C 2.532540 1.330414 2.531872 3.492773 4.047697 9 H 3.436681 2.225727 1.094983 2.222223 3.334200 10 H 3.805533 3.235070 2.260193 1.076478 2.185840 11 H 3.235071 3.805532 3.411960 2.185839 1.076478 12 H 2.225727 3.436681 3.514586 3.334200 2.222223 13 H 2.126866 2.841427 4.269304 4.725549 4.373997 14 H 2.841427 2.126866 3.528788 4.373994 4.725547 15 H 2.126605 3.521598 4.557976 4.684096 3.852399 16 H 3.521598 2.126605 2.821167 3.852395 4.684093 17 S 2.555871 2.555872 1.836531 2.542588 2.542588 18 O 3.846871 3.846871 2.733305 2.965803 2.965803 19 O 2.942289 2.942290 2.737590 3.826308 3.826308 6 7 8 9 10 6 C 0.000000 7 C 2.531872 0.000000 8 C 3.736821 3.097149 0.000000 9 H 3.514586 4.672598 2.769344 0.000000 10 H 3.411960 4.982014 4.064972 2.553501 0.000000 11 H 2.260193 4.064976 4.982010 4.332524 2.678732 12 H 1.094983 2.769344 4.672598 4.573208 4.332524 13 H 3.528788 1.081568 2.916011 5.062174 5.574454 14 H 4.269303 2.916011 1.081568 3.846727 4.973116 15 H 2.821167 1.080939 4.176603 5.561215 5.635613 16 H 4.557976 4.176603 1.080938 2.625796 4.205151 17 S 1.836531 3.747673 3.747675 2.551076 3.488685 18 O 2.733306 5.037482 5.037483 3.187868 3.662641 19 O 2.737590 3.834443 3.834448 3.217586 4.773370 11 12 13 14 15 11 H 0.000000 12 H 2.553501 0.000000 13 H 4.973120 3.846727 0.000000 14 H 5.574450 5.062174 2.367768 0.000000 15 H 4.205156 2.625796 1.805285 3.962541 0.000000 16 H 5.635609 5.561216 3.962541 1.805285 5.255023 17 S 3.488685 2.551076 4.537733 4.537735 4.258269 18 O 3.662641 3.187868 5.903882 5.903883 5.410598 19 O 4.773369 3.217586 4.453521 4.453526 4.345088 16 17 18 19 16 H 0.000000 17 S 4.258271 0.000000 18 O 5.410600 1.440712 0.000000 19 O 4.345093 1.439180 2.468762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5958594 1.0121081 0.9740202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0782245480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000541 0.000552 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000220 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.231009028351E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=1.42D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.35D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=7.13D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.73D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.77D-06 Max=7.51D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.96D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.58D-07 Max=2.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=6.28D-08 Max=3.83D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=8.34D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.07D-09 Max=1.73D-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 0.000118202 -0.000027546 -0.000076100 2 6 0.000118015 -0.000027499 0.000075931 3 6 0.000010269 -0.000010984 0.000000471 4 6 0.000001977 -0.000002721 -0.000000078 5 6 0.000001977 -0.000002726 0.000000065 6 6 0.000010297 -0.000010998 -0.000000477 7 6 -0.000087464 0.000028601 0.000077420 8 6 -0.000087305 0.000028517 -0.000077278 9 1 0.000000717 -0.000000726 -0.000000275 10 1 -0.000000068 -0.000000258 0.000000086 11 1 -0.000000069 -0.000000258 -0.000000088 12 1 0.000000718 -0.000000727 0.000000279 13 1 -0.000031880 0.000008303 0.000000325 14 1 -0.000031825 0.000008286 -0.000000325 15 1 -0.000005856 0.000002032 0.000012863 16 1 -0.000005844 0.000002024 -0.000012838 17 16 -0.000040400 -0.000047589 0.000000008 18 8 0.000066096 -0.000012552 0.000000001 19 8 -0.000037558 0.000066821 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118202 RMS 0.000039111 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 = 0.000000028 at pt 23 Maximum DWI gradient std dev = 0.233272028 at pt 396 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26738 NET REACTION COORDINATE UP TO THIS POINT = 6.01757 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000261 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 1.304030 0.144045 -0.744436 2 6 0 1.304052 0.144131 0.744399 3 6 0 0.084048 0.743120 1.340810 4 6 0 -0.522144 1.819428 0.710004 5 6 0 -0.522150 1.819365 -0.710167 6 6 0 0.084027 0.742998 -1.340882 7 6 0 2.304043 -0.319787 -1.504379 8 6 0 2.304101 -0.319578 1.504369 9 1 0 -0.094646 0.543841 2.398163 10 1 0 -1.128720 2.537138 1.257605 11 1 0 -1.128726 2.537030 -1.257826 12 1 0 -0.094681 0.543627 -2.398215 13 1 0 3.212684 -0.742832 -1.099500 14 1 0 3.212744 -0.742644 1.099514 15 1 0 2.286537 -0.310193 -2.584445 16 1 0 2.286625 -0.309857 2.584433 17 16 0 -1.100288 -0.714696 0.000057 18 8 0 -2.485061 -0.354286 -0.000001 19 8 0 -0.610944 -2.054117 0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488835 0.000000 3 C 2.489076 1.484218 0.000000 4 C 2.873537 2.478466 1.387019 0.000000 5 C 2.478468 2.873532 2.394219 1.420171 0.000000 6 C 1.484217 2.489076 2.681692 2.394217 1.387018 7 C 1.338910 2.504437 3.762080 4.179361 3.632370 8 C 2.504438 1.338909 2.466722 3.632358 4.179347 9 H 3.462956 2.202512 1.090706 2.158647 3.386951 10 H 3.956429 3.450832 2.167078 1.087616 2.180654 11 H 3.450833 3.956423 3.382579 2.180654 1.087616 12 H 2.202509 3.462958 3.748607 3.386948 2.158644 13 H 2.134381 2.798132 4.236925 4.877337 4.545924 14 H 2.798134 2.134380 3.471953 4.545912 4.877322 15 H 2.134780 3.500412 4.622559 4.824662 3.992074 16 H 3.500413 2.134779 2.739837 3.992057 4.824645 17 S 2.659408 2.659414 2.307705 2.694450 2.694463 18 O 3.893549 3.893575 3.098773 3.013666 3.013655 19 O 3.008887 3.008898 3.178838 3.939058 3.939068 6 7 8 9 10 6 C 0.000000 7 C 2.466722 0.000000 8 C 3.762081 3.008747 0.000000 9 H 3.748606 4.661480 2.701546 0.000000 10 H 3.382577 5.251136 4.472804 2.518614 0.000000 11 H 2.167076 4.472817 5.251117 4.290499 2.515431 12 H 1.090706 2.701538 4.661485 4.796379 4.290495 13 H 3.471953 1.080982 2.790125 4.982731 5.929750 14 H 4.236925 2.790125 1.080982 3.778936 5.443369 15 H 2.739838 1.080251 4.088862 5.588004 5.876446 16 H 4.622558 4.088861 1.080250 2.536523 4.640090 17 S 2.307724 3.742827 3.742852 2.888970 3.486641 18 O 3.098743 5.019946 5.020001 3.503128 3.432429 19 O 3.178855 3.710601 3.710646 3.573035 4.788423 11 12 13 14 15 11 H 0.000000 12 H 2.518609 0.000000 13 H 5.443382 3.778929 0.000000 14 H 5.929728 4.982736 2.199014 0.000000 15 H 4.640110 2.536511 1.802772 3.823143 0.000000 16 H 5.876423 5.588009 3.823143 1.802772 5.168878 17 S 3.486660 2.889001 4.451017 4.451048 4.279468 18 O 3.432416 3.503083 5.815855 5.815903 5.426733 19 O 4.788439 3.573065 4.189124 4.189179 4.256362 16 17 18 19 16 H 0.000000 17 S 4.279495 0.000000 18 O 5.426809 1.430905 0.000000 19 O 4.256412 1.426011 2.530166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4486272 0.9970110 0.9210999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.7897371474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= -0.008076 -0.006159 0.000001 Rot= 1.000000 0.000000 0.000000 0.000378 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173851232269E-01 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=8.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.42D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.18D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.81D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.17D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=3.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231532 0.000127967 -0.000068139 2 6 -0.000231882 0.000127997 0.000068269 3 6 0.002927981 0.003630967 0.002047683 4 6 -0.000027836 -0.000107835 0.000714323 5 6 -0.000028500 -0.000108689 -0.000713068 6 6 0.002929466 0.003629759 -0.002048377 7 6 -0.000155303 -0.000227459 0.000221765 8 6 -0.000155447 -0.000227987 -0.000222161 9 1 0.000276325 0.000292278 0.000161300 10 1 -0.000207185 -0.000212048 -0.000129376 11 1 -0.000207551 -0.000211754 0.000129271 12 1 0.000275943 0.000291981 -0.000161503 13 1 -0.000052285 -0.000093322 0.000022435 14 1 -0.000052250 -0.000093107 -0.000022324 15 1 0.000020888 0.000019688 0.000018035 16 1 0.000020941 0.000019716 -0.000017764 17 16 -0.004608698 -0.005819280 -0.000001854 18 8 -0.000880457 0.000295692 0.000000882 19 8 0.000387382 -0.001334562 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.005819280 RMS 0.001400846 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 = 0.000004723 at pt 1 Maximum DWI gradient std dev = 0.025637376 at pt 28 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 0.27435 # 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 1.303126 0.144679 -0.744376 2 6 0 1.303147 0.144765 0.744340 3 6 0 0.096723 0.760839 1.349500 4 6 0 -0.521586 1.817751 0.714043 5 6 0 -0.521594 1.817686 -0.714204 6 6 0 0.096703 0.760714 -1.349573 7 6 0 2.303521 -0.320988 -1.503421 8 6 0 2.303578 -0.320781 1.503411 9 1 0 -0.080487 0.558786 2.406569 10 1 0 -1.143058 2.529487 1.253400 11 1 0 -1.143070 2.529375 -1.253619 12 1 0 -0.080527 0.558566 -2.406621 13 1 0 3.209974 -0.748109 -1.098043 14 1 0 3.210035 -0.747918 1.098057 15 1 0 2.287845 -0.309454 -2.583541 16 1 0 2.287932 -0.309120 2.583530 17 16 0 -1.108104 -0.724686 0.000053 18 8 0 -2.488276 -0.353266 0.000002 19 8 0 -0.609622 -2.058730 0.000119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488716 0.000000 3 C 2.493868 1.483652 0.000000 4 C 2.873279 2.475773 1.379556 0.000000 5 C 2.475776 2.873272 2.399607 1.428248 0.000000 6 C 1.483651 2.493867 2.699073 2.399608 1.379556 7 C 1.339323 2.504018 3.765563 4.180022 3.630161 8 C 2.504018 1.339323 2.462478 3.630148 4.180006 9 H 3.466169 2.202013 1.090699 2.155042 3.393911 10 H 3.957554 3.453977 2.162038 1.087980 2.182738 11 H 3.453980 3.957547 3.382459 2.182738 1.087981 12 H 2.202012 3.466171 3.765737 3.393910 2.155040 13 H 2.134999 2.797783 4.237891 4.877688 4.544803 14 H 2.797783 2.134999 3.468757 4.544790 4.877670 15 H 2.135049 3.500105 4.627672 4.826175 3.988996 16 H 3.500105 2.135049 2.732954 3.988979 4.826157 17 S 2.669082 2.669089 2.340812 2.705138 2.705146 18 O 3.895738 3.895762 3.121633 3.015135 3.015122 19 O 3.011293 3.011302 3.204640 3.942657 3.942664 6 7 8 9 10 6 C 0.000000 7 C 2.462478 0.000000 8 C 3.765561 3.006832 0.000000 9 H 3.765737 4.663209 2.696868 0.000000 10 H 3.382460 5.253968 4.479490 2.518436 0.000000 11 H 2.162037 4.479505 5.253950 4.290603 2.507019 12 H 1.090699 2.696863 4.663214 4.813190 4.290601 13 H 3.468757 1.080935 2.787781 4.981708 5.934712 14 H 4.237888 2.787781 1.080935 3.774548 5.451140 15 H 2.732954 1.080295 4.086998 5.591425 5.878163 16 H 4.627670 4.086998 1.080295 2.528633 4.647432 17 S 2.340826 3.750012 3.750040 2.914552 3.487369 18 O 3.121605 5.022215 5.022266 3.524322 3.419193 19 O 3.204657 3.710361 3.710403 3.594770 4.786126 11 12 13 14 15 11 H 0.000000 12 H 2.518432 0.000000 13 H 5.451156 3.774543 0.000000 14 H 5.934690 4.981713 2.196100 0.000000 15 H 4.647453 2.528625 1.802622 3.820582 0.000000 16 H 5.878141 5.591429 3.820582 1.802622 5.167071 17 S 3.487381 2.914572 4.455576 4.455611 4.287172 18 O 3.419175 3.524277 5.816499 5.816547 5.430280 19 O 4.786139 3.594798 4.184854 4.184910 4.258001 16 17 18 19 16 H 0.000000 17 S 4.287202 0.000000 18 O 5.430352 1.429275 0.000000 19 O 4.258047 1.424133 2.537311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4412366 0.9939934 0.9177820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4675252821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= -0.000034 0.000050 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000031 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) = 0.163985359828E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=5.76D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=3.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.69D-05 Max=6.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.61D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.44D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.87D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291110 0.000350301 -0.000066158 2 6 -0.000291205 0.000350269 0.000066187 3 6 0.004853459 0.006209580 0.003257755 4 6 -0.000025450 -0.000291958 0.001078404 5 6 -0.000025629 -0.000292362 -0.001078358 6 6 0.004853277 0.006209055 -0.003258244 7 6 -0.000214245 -0.000476021 0.000397445 8 6 -0.000214381 -0.000476184 -0.000397333 9 1 0.000488157 0.000519214 0.000278154 10 1 -0.000381111 -0.000283596 -0.000165934 11 1 -0.000381137 -0.000283647 0.000165982 12 1 0.000488159 0.000519171 -0.000278193 13 1 -0.000096613 -0.000179860 0.000044966 14 1 -0.000096605 -0.000179871 -0.000044947 15 1 0.000044059 0.000028140 0.000033297 16 1 0.000044038 0.000028108 -0.000033296 17 16 -0.007844457 -0.009917968 -0.000000708 18 8 -0.001574348 0.000489667 0.000000546 19 8 0.000665145 -0.002322038 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.009917968 RMS 0.002367394 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 = 0.000005071 at pt 14 Maximum DWI gradient std dev = 0.019152563 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27427 NET REACTION COORDINATE UP TO THIS POINT = 0.54863 # 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 1.302515 0.145806 -0.744380 2 6 0 1.302536 0.145892 0.744343 3 6 0 0.109565 0.778162 1.357887 4 6 0 -0.521439 1.816477 0.717420 5 6 0 -0.521447 1.816411 -0.717581 6 6 0 0.109545 0.778036 -1.357962 7 6 0 2.303044 -0.322435 -1.502331 8 6 0 2.303101 -0.322228 1.502321 9 1 0 -0.064556 0.575859 2.415411 10 1 0 -1.156402 2.522277 1.249491 11 1 0 -1.156415 2.522164 -1.249709 12 1 0 -0.064596 0.575638 -2.415465 13 1 0 3.206869 -0.754401 -1.096364 14 1 0 3.206929 -0.754211 1.096380 15 1 0 2.289439 -0.308723 -2.582496 16 1 0 2.289525 -0.308389 2.582485 17 16 0 -1.116119 -0.734853 0.000053 18 8 0 -2.491591 -0.352290 0.000003 19 8 0 -0.608276 -2.063524 0.000119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488723 0.000000 3 C 2.498506 1.483031 0.000000 4 C 2.873118 2.473553 1.373486 0.000000 5 C 2.473556 2.873112 2.404933 1.435001 0.000000 6 C 1.483030 2.498504 2.715849 2.404935 1.373485 7 C 1.339701 2.503576 3.768755 4.180902 3.628808 8 C 2.503576 1.339700 2.458316 3.628795 4.180887 9 H 3.469598 2.201427 1.090689 2.151987 3.400494 10 H 3.958461 3.456698 2.157860 1.088316 2.184213 11 H 3.456700 3.958454 3.382870 2.184213 1.088316 12 H 2.201425 3.469599 3.782794 3.400494 2.151986 13 H 2.135609 2.797359 4.238560 4.878474 4.544545 14 H 2.797359 2.135609 3.465575 4.544532 4.878456 15 H 2.135248 3.499787 4.632471 4.827727 3.986876 16 H 3.499787 2.135248 2.726254 3.986859 4.827709 17 S 2.679465 2.679472 2.373864 2.716164 2.716170 18 O 3.898391 3.898414 3.144485 3.016577 3.016564 19 O 3.014389 3.014397 3.230171 3.946703 3.946710 6 7 8 9 10 6 C 0.000000 7 C 2.458316 0.000000 8 C 3.768752 3.004652 0.000000 9 H 3.782794 4.664887 2.691857 0.000000 10 H 3.382870 5.256680 4.485899 2.517944 0.000000 11 H 2.157859 4.485914 5.256661 4.291080 2.499200 12 H 1.090689 2.691852 4.664890 4.830876 4.291078 13 H 3.465575 1.080880 2.785092 4.980399 5.939511 14 H 4.238557 2.785092 1.080880 3.769820 5.458706 15 H 2.726255 1.080338 4.084863 5.594895 5.879839 16 H 4.632468 4.084863 1.080338 2.520220 4.654456 17 S 2.373876 3.757383 3.757411 2.942398 3.488784 18 O 3.144458 5.024583 5.024633 3.547697 3.406918 19 O 3.230187 3.710058 3.710100 3.618785 4.784448 11 12 13 14 15 11 H 0.000000 12 H 2.517940 0.000000 13 H 5.458721 3.769815 0.000000 14 H 5.939489 4.980404 2.192744 0.000000 15 H 4.654476 2.520212 1.802469 3.817640 0.000000 16 H 5.879817 5.594899 3.817640 1.802469 5.164981 17 S 3.488795 2.942416 4.459903 4.459938 4.295227 18 O 3.406900 3.547653 5.816886 5.816933 5.434100 19 O 4.784460 3.618813 4.179881 4.179937 4.259810 16 17 18 19 16 H 0.000000 17 S 4.295258 0.000000 18 O 5.434171 1.427683 0.000000 19 O 4.259855 1.422417 2.544641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4337842 0.9909353 0.9142446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1352300058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000022 0.000085 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 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) = 0.150156670628E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=9.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.58D-03 Max=2.97D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.05D-04 Max=5.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=6.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.35D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.32D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.53D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.87D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199591 0.000679234 -0.000075157 2 6 -0.000199618 0.000679229 0.000075169 3 6 0.006027976 0.007663318 0.003821223 4 6 -0.000160250 -0.000301950 0.001143531 5 6 -0.000160394 -0.000302199 -0.001143503 6 6 0.006027802 0.007662695 -0.003821946 7 6 -0.000225415 -0.000726945 0.000552770 8 6 -0.000225464 -0.000727173 -0.000552628 9 1 0.000668989 0.000720280 0.000352871 10 1 -0.000451022 -0.000309620 -0.000174248 11 1 -0.000451040 -0.000309630 0.000174282 12 1 0.000668990 0.000720234 -0.000352946 13 1 -0.000136492 -0.000265498 0.000066225 14 1 -0.000136489 -0.000265521 -0.000066184 15 1 0.000067829 0.000030329 0.000047227 16 1 0.000067815 0.000030301 -0.000047228 17 16 -0.009968666 -0.012547752 -0.000000266 18 8 -0.002042032 0.000569928 0.000000407 19 8 0.000827072 -0.002999260 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.012547752 RMS 0.002958764 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 = 0.000004090 at pt 67 Maximum DWI gradient std dev = 0.010942669 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27429 NET REACTION COORDINATE UP TO THIS POINT = 0.82292 # 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 1.302287 0.147522 -0.744425 2 6 0 1.302308 0.147608 0.744388 3 6 0 0.122484 0.795113 1.365797 4 6 0 -0.521721 1.815570 0.720160 5 6 0 -0.521730 1.815503 -0.720321 6 6 0 0.122463 0.794986 -1.365874 7 6 0 2.302631 -0.324188 -1.501089 8 6 0 2.302688 -0.323981 1.501080 9 1 0 -0.046829 0.595108 2.424527 10 1 0 -1.168620 2.515638 1.245985 11 1 0 -1.168633 2.515525 -1.246202 12 1 0 -0.046869 0.594886 -2.424583 13 1 0 3.203311 -0.761869 -1.094406 14 1 0 3.203371 -0.761679 1.094423 15 1 0 2.291365 -0.308119 -2.581285 16 1 0 2.291452 -0.307786 2.581274 17 16 0 -1.124312 -0.745178 0.000053 18 8 0 -2.495021 -0.351413 0.000004 19 8 0 -0.606956 -2.068504 0.000120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488813 0.000000 3 C 2.502867 1.482361 0.000000 4 C 2.873047 2.471794 1.368641 0.000000 5 C 2.471797 2.873040 2.409999 1.440481 0.000000 6 C 1.482361 2.502866 2.731671 2.410001 1.368641 7 C 1.340052 2.503079 3.771593 4.182042 3.628345 8 C 2.503079 1.340052 2.454376 3.628333 4.182027 9 H 3.473140 2.200748 1.090678 2.149399 3.406606 10 H 3.959177 3.458995 2.154416 1.088607 2.185180 11 H 3.458997 3.959170 3.383687 2.185180 1.088607 12 H 2.200747 3.473142 3.799441 3.406606 2.149397 13 H 2.136205 2.796807 4.238902 4.879724 4.545186 14 H 2.796807 2.136205 3.462530 4.545173 4.879707 15 H 2.135402 3.499432 4.636877 4.829394 3.985782 16 H 3.499432 2.135402 2.719962 3.985766 4.829377 17 S 2.690641 2.690648 2.406711 2.727471 2.727477 18 O 3.901622 3.901645 3.167214 3.018004 3.017991 19 O 3.018332 3.018340 3.255374 3.951171 3.951178 6 7 8 9 10 6 C 0.000000 7 C 2.454377 0.000000 8 C 3.771590 3.002168 0.000000 9 H 3.799441 4.666426 2.686580 0.000000 10 H 3.383688 5.259335 4.492047 2.517104 0.000000 11 H 2.154415 4.492061 5.259317 4.291934 2.492186 12 H 1.090678 2.686576 4.666429 4.849110 4.291932 13 H 3.462530 1.080823 2.781980 4.978724 5.944179 14 H 4.238899 2.781980 1.080823 3.764818 5.466085 15 H 2.719964 1.080374 4.082411 5.598315 5.881589 16 H 4.636873 4.082411 1.080374 2.511443 4.661203 17 S 2.406722 3.764917 3.764946 2.972442 3.491021 18 O 3.167187 5.027075 5.027126 3.573214 3.395849 19 O 3.255390 3.709712 3.709753 3.645040 4.783513 11 12 13 14 15 11 H 0.000000 12 H 2.517100 0.000000 13 H 5.466100 3.764814 0.000000 14 H 5.944158 4.978728 2.188829 0.000000 15 H 4.661223 2.511436 1.802316 3.814224 0.000000 16 H 5.881568 5.598318 3.814224 1.802316 5.162559 17 S 3.491031 2.972459 4.463904 4.463940 4.303624 18 O 3.395831 3.573171 5.816974 5.817022 5.438236 19 O 4.783526 3.645069 4.174136 4.174192 4.261792 16 17 18 19 16 H 0.000000 17 S 4.303657 0.000000 18 O 5.438307 1.426146 0.000000 19 O 4.261836 1.420862 2.552095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4263296 0.9878508 0.9104776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7946129955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000080 0.000118 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134082878756E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.55D-03 Max=2.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=4.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.74D-08 Max=5.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.45D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.59D-09 Max=3.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007194 0.001053041 -0.000082724 2 6 -0.000007179 0.001053038 0.000082695 3 6 0.006603247 0.008335896 0.003896179 4 6 -0.000338800 -0.000241326 0.001037626 5 6 -0.000338892 -0.000241506 -0.001037640 6 6 0.006603073 0.008335287 -0.003896999 7 6 -0.000205841 -0.000967493 0.000683155 8 6 -0.000205836 -0.000967756 -0.000682983 9 1 0.000804679 0.000878020 0.000386848 10 1 -0.000460402 -0.000302416 -0.000163112 11 1 -0.000460409 -0.000302412 0.000163140 12 1 0.000804680 0.000877969 -0.000386939 13 1 -0.000170905 -0.000341507 0.000085294 14 1 -0.000170898 -0.000341541 -0.000085244 15 1 0.000089286 0.000023726 0.000059187 16 1 0.000089279 0.000023698 -0.000059187 17 16 -0.011165774 -0.013995647 0.000000016 18 8 -0.002330028 0.000538726 0.000000313 19 8 0.000867912 -0.003417796 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.013995647 RMS 0.003263270 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 = 0.000003044 at pt 45 Maximum DWI gradient std dev = 0.007285967 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 1.09722 # 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 1.302501 0.149878 -0.744491 2 6 0 1.302521 0.149964 0.744454 3 6 0 0.135390 0.811747 1.373100 4 6 0 -0.522402 1.814969 0.722344 5 6 0 -0.522410 1.814902 -0.722505 6 6 0 0.135368 0.811619 -1.373178 7 6 0 2.302286 -0.326282 -1.499689 8 6 0 2.302343 -0.326075 1.499681 9 1 0 -0.027499 0.616351 2.433693 10 1 0 -1.179759 2.509596 1.242912 11 1 0 -1.179772 2.509483 -1.243129 12 1 0 -0.027539 0.616128 -2.433752 13 1 0 3.199282 -0.770537 -1.092137 14 1 0 3.199343 -0.770348 1.092155 15 1 0 2.293617 -0.307791 -2.579900 16 1 0 2.293703 -0.307459 2.579889 17 16 0 -1.132638 -0.755621 0.000053 18 8 0 -2.498561 -0.350702 0.000004 19 8 0 -0.605727 -2.073655 0.000120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488945 0.000000 3 C 2.506872 1.481671 0.000000 4 C 2.873048 2.470440 1.364781 0.000000 5 C 2.470443 2.873041 2.414660 1.444850 0.000000 6 C 1.481670 2.506871 2.746278 2.414661 1.364781 7 C 1.340382 2.502503 3.774052 4.183450 3.628718 8 C 2.502503 1.340382 2.450786 3.628706 4.183435 9 H 3.476687 2.200000 1.090675 2.147168 3.412192 10 H 3.959754 3.460930 2.151570 1.088860 2.185766 11 H 3.460932 3.959747 3.384762 2.185766 1.088860 12 H 2.199999 3.476688 3.815355 3.412192 2.147166 13 H 2.136774 2.796086 4.238922 4.881406 4.546661 14 H 2.796086 2.136774 3.459735 4.546648 4.881389 15 H 2.135532 3.499020 4.640853 4.831241 3.985693 16 H 3.499020 2.135532 2.714273 3.985677 4.831223 17 S 2.702624 2.702632 2.439220 2.738983 2.738989 18 O 3.905499 3.905522 3.189730 3.019456 3.019442 19 O 3.023223 3.023231 3.280225 3.956002 3.956009 6 7 8 9 10 6 C 0.000000 7 C 2.450787 0.000000 8 C 3.774049 2.999370 0.000000 9 H 3.815354 4.667757 2.681178 0.000000 10 H 3.384763 5.262006 4.497999 2.515957 0.000000 11 H 2.151570 4.498013 5.261989 4.293100 2.486041 12 H 1.090675 2.681174 4.667760 4.867445 4.293098 13 H 3.459736 1.080770 2.778411 4.976652 5.948759 14 H 4.238918 2.778411 1.080770 3.759676 5.473326 15 H 2.714275 1.080403 4.079631 5.601583 5.883528 16 H 4.640849 4.079631 1.080403 2.502554 4.667788 17 S 2.439230 3.772568 3.772597 3.004371 3.494075 18 O 3.189703 5.029693 5.029744 3.600581 3.386054 19 O 3.280240 3.709351 3.709392 3.673249 4.783329 11 12 13 14 15 11 H 0.000000 12 H 2.515953 0.000000 13 H 5.473340 3.759673 0.000000 14 H 5.948739 4.976655 2.184293 0.000000 15 H 4.667807 2.502548 1.802165 3.810287 0.000000 16 H 5.883507 5.601586 3.810288 1.802165 5.159789 17 S 3.494085 3.004388 4.467509 4.467546 4.312300 18 O 3.386036 3.600539 5.816739 5.816787 5.442675 19 O 4.783341 3.673277 4.167642 4.167698 4.263915 16 17 18 19 16 H 0.000000 17 S 4.312333 0.000000 18 O 5.442745 1.424677 0.000000 19 O 4.263959 1.419454 2.559568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4189322 0.9847557 0.9064919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4482334997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000133 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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) = 0.116990061528E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.58D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.68D-06 Max=5.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=8.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=4.50D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.19D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239369 0.001424494 -0.000083775 2 6 0.000239405 0.001424494 0.000083705 3 6 0.006757581 0.008503640 0.003660865 4 6 -0.000513764 -0.000154274 0.000863049 5 6 -0.000513818 -0.000154402 -0.000863093 6 6 0.006757424 0.008503076 -0.003661723 7 6 -0.000172905 -0.001185661 0.000786129 8 6 -0.000172856 -0.001185950 -0.000785933 9 1 0.000892641 0.000986111 0.000386149 10 1 -0.000437181 -0.000278139 -0.000142477 11 1 -0.000437181 -0.000278128 0.000142500 12 1 0.000892643 0.000986060 -0.000386252 13 1 -0.000199109 -0.000402902 0.000101503 14 1 -0.000199098 -0.000402940 -0.000101446 15 1 0.000105944 0.000008059 0.000068881 16 1 0.000105942 0.000008031 -0.000068880 17 16 -0.011668297 -0.014581093 0.000000197 18 8 -0.002483326 0.000416682 0.000000249 19 8 0.000806585 -0.003637159 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.014581093 RMS 0.003369003 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 = 0.000002130 at pt 45 Maximum DWI gradient std dev = 0.005462932 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 1.37152 # 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 1.303201 0.152902 -0.744562 2 6 0 1.303221 0.152988 0.744525 3 6 0 0.148215 0.828118 1.379714 4 6 0 -0.523437 1.814632 0.724063 5 6 0 -0.523446 1.814565 -0.724224 6 6 0 0.148193 0.827988 -1.379794 7 6 0 2.302004 -0.328740 -1.498135 8 6 0 2.302061 -0.328535 1.498127 9 1 0 -0.006852 0.639286 2.442673 10 1 0 -1.189935 2.504124 1.240275 11 1 0 -1.189949 2.504012 -1.240491 12 1 0 -0.006891 0.639061 -2.442734 13 1 0 3.194782 -0.780364 -1.089544 14 1 0 3.194843 -0.780176 1.089563 15 1 0 2.296149 -0.307902 -2.578340 16 1 0 2.296235 -0.307570 2.578330 17 16 0 -1.141050 -0.766140 0.000053 18 8 0 -2.502207 -0.350225 0.000004 19 8 0 -0.604656 -2.078959 0.000121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489087 0.000000 3 C 2.510470 1.480981 0.000000 4 C 2.873119 2.469446 1.361692 0.000000 5 C 2.469448 2.873112 2.418835 1.448287 0.000000 6 C 1.480981 2.510468 2.759508 2.418836 1.361692 7 C 1.340694 2.501830 3.776129 4.185132 3.629858 8 C 2.501830 1.340694 2.447636 3.629846 4.185118 9 H 3.480125 2.199201 1.090681 2.145209 3.417219 10 H 3.960246 3.462577 2.149206 1.089079 2.186082 11 H 3.462579 3.960239 3.385967 2.186082 1.089079 12 H 2.199200 3.480126 3.830262 3.417219 2.145207 13 H 2.137306 2.795166 4.238634 4.883475 4.548883 14 H 2.795167 2.137306 3.457273 4.548871 4.883459 15 H 2.135657 3.498537 4.644390 4.833330 3.986568 16 H 3.498537 2.135657 2.709328 3.986552 4.833314 17 S 2.715410 2.715418 2.471300 2.750640 2.750645 18 O 3.910069 3.910092 3.211981 3.020992 3.020979 19 O 3.029137 3.029145 3.304722 3.961154 3.961161 6 7 8 9 10 6 C 0.000000 7 C 2.447638 0.000000 8 C 3.776125 2.996262 0.000000 9 H 3.830261 4.668818 2.675803 0.000000 10 H 3.385968 5.264756 4.503830 2.514572 0.000000 11 H 2.149205 4.503843 5.264739 4.294487 2.480766 12 H 1.090681 2.675800 4.668820 4.885407 4.294485 13 H 3.457274 1.080723 2.774371 4.974175 5.953290 14 H 4.238631 2.774371 1.080723 3.754547 5.480476 15 H 2.709331 1.080422 4.076524 5.604601 5.885753 16 H 4.644386 4.076524 1.080422 2.493822 4.674334 17 S 2.471309 3.780279 3.780309 3.037765 3.497880 18 O 3.211954 5.032427 5.032478 3.629401 3.377519 19 O 3.304737 3.709004 3.709044 3.703010 4.783846 11 12 13 14 15 11 H 0.000000 12 H 2.514568 0.000000 13 H 5.480490 3.754544 0.000000 14 H 5.953271 4.974179 2.179106 0.000000 15 H 4.674353 2.493817 1.802021 3.805813 0.000000 16 H 5.885734 5.604603 3.805813 1.802021 5.156670 17 S 3.497890 3.037781 4.470667 4.470704 4.321160 18 O 3.377501 3.629360 5.816168 5.816216 5.447372 19 O 4.783858 3.703038 4.160462 4.160518 4.266119 16 17 18 19 16 H 0.000000 17 S 4.321194 0.000000 18 O 5.447442 1.423283 0.000000 19 O 4.266163 1.418172 2.566948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4116349 0.9816624 0.9023025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0982523755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000176 0.000162 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 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) = 0.996949059169E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.48D-03 Max=2.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.41D-04 Max=4.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.47D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.93D-08 Max=4.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.12D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.77D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503617 0.001762164 -0.000078273 2 6 0.000503665 0.001762164 0.000078163 3 6 0.006637764 0.008363151 0.003257990 4 6 -0.000658076 -0.000062556 0.000682241 5 6 -0.000658103 -0.000062641 -0.000682306 6 6 0.006637633 0.008362645 -0.003258851 7 6 -0.000139684 -0.001372306 0.000860582 8 6 -0.000139603 -0.001372611 -0.000860367 9 1 0.000936178 0.001045888 0.000359786 10 1 -0.000400458 -0.000247765 -0.000118785 11 1 -0.000400454 -0.000247750 0.000118804 12 1 0.000936180 0.001045838 -0.000359894 13 1 -0.000220879 -0.000447291 0.000114224 14 1 -0.000220866 -0.000447333 -0.000114164 15 1 0.000116214 -0.000015273 0.000076048 16 1 0.000116216 -0.000015302 -0.000076043 17 16 -0.011678928 -0.014568331 0.000000316 18 8 -0.002539691 0.000228697 0.000000203 19 8 0.000669274 -0.003711389 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.014568331 RMS 0.003344656 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= -0.0003951577 Current lowest Hessian eigenvalue = 0.0000114361 Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001443 at pt 45 Maximum DWI gradient std dev = 0.004262685 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 1.64583 # 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 1.304419 0.156606 -0.744625 2 6 0 1.304440 0.156692 0.744588 3 6 0 0.160913 0.844273 1.385603 4 6 0 -0.524778 1.814528 0.725403 5 6 0 -0.524787 1.814461 -0.725564 6 6 0 0.160892 0.844142 -1.385685 7 6 0 2.301771 -0.331575 -1.496436 8 6 0 2.301828 -0.331370 1.496428 9 1 0 0.014782 0.663552 2.451250 10 1 0 -1.199305 2.499154 1.238048 11 1 0 -1.199318 2.499042 -1.238264 12 1 0 0.014742 0.663326 -2.451313 13 1 0 3.189823 -0.791257 -1.086629 14 1 0 3.189884 -0.791069 1.086650 15 1 0 2.298884 -0.308612 -2.576618 16 1 0 2.298971 -0.308281 2.576608 17 16 0 -1.149502 -0.776693 0.000053 18 8 0 -2.505951 -0.350047 0.000005 19 8 0 -0.603803 -2.084397 0.000121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489212 0.000000 3 C 2.513635 1.480311 0.000000 4 C 2.873265 2.468770 1.359202 0.000000 5 C 2.468773 2.873259 2.422494 1.450968 0.000000 6 C 1.480311 2.513633 2.771287 2.422495 1.359202 7 C 1.340989 2.501052 3.777835 4.187088 3.631686 8 C 2.501052 1.340989 2.444982 3.631675 4.187074 9 H 3.483357 2.198368 1.090696 2.143460 3.421677 10 H 3.960702 3.464011 2.147230 1.089268 2.186219 11 H 3.464013 3.960696 3.387206 2.186219 1.089268 12 H 2.198367 3.483358 3.843961 3.421678 2.143458 13 H 2.137793 2.794034 4.238063 4.885881 4.551753 14 H 2.794035 2.137792 3.455196 4.551741 4.885866 15 H 2.135788 3.497976 4.647500 4.835715 3.988353 16 H 3.497976 2.135788 2.705210 3.988337 4.835699 17 S 2.728978 2.728987 2.502892 2.762398 2.762403 18 O 3.915366 3.915388 3.233952 3.022687 3.022674 19 O 3.036125 3.036133 3.328882 3.966598 3.966605 6 7 8 9 10 6 C 0.000000 7 C 2.444983 0.000000 8 C 3.777831 2.992863 0.000000 9 H 3.843960 4.669563 2.670606 0.000000 10 H 3.387207 5.267634 4.509608 2.513026 0.000000 11 H 2.147230 4.509620 5.267618 4.295996 2.476312 12 H 1.090696 2.670603 4.669565 4.902563 4.295994 13 H 3.455197 1.080687 2.769876 4.971312 5.957799 14 H 4.238060 2.769875 1.080687 3.749577 5.487574 15 H 2.705213 1.080430 4.073111 5.607289 5.888341 16 H 4.647496 4.073111 1.080430 2.485497 4.680958 17 S 2.502900 3.787994 3.788025 3.072170 3.502326 18 O 3.233925 5.035262 5.035312 3.659246 3.370167 19 O 3.328898 3.708696 3.708737 3.733885 4.784979 11 12 13 14 15 11 H 0.000000 12 H 2.513023 0.000000 13 H 5.487587 3.749574 0.000000 14 H 5.957781 4.971315 2.173279 0.000000 15 H 4.680976 2.485492 1.801884 3.800813 0.000000 16 H 5.888322 5.607291 3.800814 1.801884 5.153226 17 S 3.502336 3.072185 4.473347 4.473384 4.330093 18 O 3.370150 3.659205 5.815262 5.815310 5.452260 19 O 4.784992 3.733914 4.152690 4.152746 4.268324 16 17 18 19 16 H 0.000000 17 S 4.330128 0.000000 18 O 5.452329 1.421963 0.000000 19 O 4.268368 1.416995 2.574127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4044637 0.9785788 0.8979269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7462847224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000208 0.000168 0.000000 Rot= 1.000000 0.000000 0.000000 0.000039 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) = 0.827186198728E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=2.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.27D-04 Max=3.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=3.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.47D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=5.21D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.16D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.89D-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 0.000760083 0.002048467 -0.000068802 2 6 0.000760133 0.002048468 0.000068665 3 6 0.006351890 0.008042412 0.002788228 4 6 -0.000759669 0.000024923 0.000523553 5 6 -0.000759677 0.000024872 -0.000523635 6 6 0.006351785 0.008041979 -0.002789069 7 6 -0.000114858 -0.001521292 0.000906568 8 6 -0.000114751 -0.001521605 -0.000906340 9 1 0.000942185 0.001063611 0.000317322 10 1 -0.000360949 -0.000217936 -0.000095844 11 1 -0.000360942 -0.000217922 0.000095858 12 1 0.000942187 0.001063564 -0.000317434 13 1 -0.000236466 -0.000474470 0.000123056 14 1 -0.000236451 -0.000474514 -0.000122993 15 1 0.000119507 -0.000043711 0.000080512 16 1 0.000119514 -0.000043740 -0.000080506 17 16 -0.011356301 -0.014156229 0.000000381 18 8 -0.002529620 -0.000001126 0.000000174 19 8 0.000482399 -0.003685751 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.014156229 RMS 0.003238992 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 = 0.000000956 at pt 45 Maximum DWI gradient std dev = 0.003590654 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 1.92014 # 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 1.306175 0.160988 -0.744672 2 6 0 1.306196 0.161074 0.744635 3 6 0 0.173459 0.860251 1.390766 4 6 0 -0.526366 1.814640 0.726442 5 6 0 -0.526375 1.814572 -0.726603 6 6 0 0.173437 0.860119 -1.390849 7 6 0 2.301566 -0.334784 -1.494609 8 6 0 2.301623 -0.334579 1.494601 9 1 0 0.037070 0.688782 2.459253 10 1 0 -1.208030 2.494595 1.236196 11 1 0 -1.208043 2.494483 -1.236411 12 1 0 0.037031 0.688555 -2.459319 13 1 0 3.184426 -0.803088 -1.083416 14 1 0 3.184487 -0.802902 1.083439 15 1 0 2.301724 -0.310061 -2.574753 16 1 0 2.301810 -0.309731 2.574743 17 16 0 -1.157954 -0.787242 0.000054 18 8 0 -2.509789 -0.350232 0.000005 19 8 0 -0.603224 -2.089958 0.000122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489307 0.000000 3 C 2.516368 1.479671 0.000000 4 C 2.873490 2.468379 1.357181 0.000000 5 C 2.468381 2.873485 2.425644 1.453045 0.000000 6 C 1.479670 2.516366 2.781615 2.425646 1.357181 7 C 1.341267 2.500169 3.779197 4.189306 3.634118 8 C 2.500169 1.341267 2.442843 3.634107 4.189293 9 H 3.486306 2.197515 1.090719 2.141880 3.425574 10 H 3.961160 3.465297 2.145574 1.089428 2.186244 11 H 3.465299 3.961154 3.388410 2.186244 1.089429 12 H 2.197514 3.486307 3.856326 3.425574 2.141879 13 H 2.138227 2.792691 4.237239 4.888564 4.555162 14 H 2.792692 2.138227 3.453522 4.555151 4.888550 15 H 2.135931 3.497339 4.650213 4.838423 3.990973 16 H 3.497339 2.135931 2.701951 3.990959 4.838407 17 S 2.743300 2.743309 2.533964 2.774226 2.774231 18 O 3.921413 3.921435 3.255658 3.024624 3.024611 19 O 3.044222 3.044230 3.352739 3.972321 3.972329 6 7 8 9 10 6 C 0.000000 7 C 2.442845 0.000000 8 C 3.779193 2.989209 0.000000 9 H 3.856325 4.669973 2.665712 0.000000 10 H 3.388411 5.270668 4.515381 2.511395 0.000000 11 H 2.145573 4.515393 5.270652 4.297534 2.472607 12 H 1.090719 2.665709 4.669975 4.918572 4.297533 13 H 3.453524 1.080662 2.764962 4.968101 5.962297 14 H 4.237235 2.764962 1.080662 3.744893 5.494636 15 H 2.701954 1.080428 4.069428 5.609596 5.891333 16 H 4.650209 4.069429 1.080428 2.477784 4.687743 17 S 2.533972 3.795657 3.795688 3.107152 3.507280 18 O 3.255631 5.038179 5.038229 3.689708 3.363895 19 O 3.352754 3.708458 3.708499 3.765462 4.786627 11 12 13 14 15 11 H 0.000000 12 H 2.511392 0.000000 13 H 5.494649 3.744890 0.000000 14 H 5.962279 4.968104 2.166855 0.000000 15 H 4.687760 2.477780 1.801756 3.795330 0.000000 16 H 5.891314 5.609597 3.795331 1.801756 5.149497 17 S 3.507289 3.107166 4.475536 4.475575 4.338975 18 O 3.363878 3.689668 5.814032 5.814080 5.457257 19 O 4.786640 3.765490 4.144440 4.144497 4.270450 16 17 18 19 16 H 0.000000 17 S 4.339011 0.000000 18 O 5.457326 1.420716 0.000000 19 O 4.270493 1.415908 2.581015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3974309 0.9755084 0.8933846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3934076719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000227 0.000163 0.000000 Rot= 1.000000 0.000000 0.000000 0.000051 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) = 0.663812517286E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.03D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=2.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.74D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=5.20D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992290 0.002275508 -0.000058140 2 6 0.000992341 0.002275508 0.000057976 3 6 0.005974089 0.007621551 0.002315818 4 6 -0.000815188 0.000104252 0.000395513 5 6 -0.000815184 0.000104225 -0.000395607 6 6 0.005974008 0.007621183 -0.002316627 7 6 -0.000103234 -0.001628952 0.000925131 8 6 -0.000103109 -0.001629267 -0.000924893 9 1 0.000918989 0.001047928 0.000267216 10 1 -0.000323573 -0.000191723 -0.000075538 11 1 -0.000323566 -0.000191709 0.000075550 12 1 0.000918992 0.001047886 -0.000267326 13 1 -0.000246339 -0.000485810 0.000127849 14 1 -0.000246323 -0.000485854 -0.000127786 15 1 0.000116067 -0.000074215 0.000082265 16 1 0.000116077 -0.000074245 -0.000082255 17 16 -0.010818516 -0.013489587 0.000000417 18 8 -0.002476552 -0.000251888 0.000000155 19 8 0.000268731 -0.003594790 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.013489587 RMS 0.003085097 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 = 0.000000620 at pt 45 Maximum DWI gradient std dev = 0.003351852 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 2.19445 # 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 1.308476 0.166036 -0.744700 2 6 0 1.308497 0.166122 0.744662 3 6 0 0.185839 0.876079 1.395231 4 6 0 -0.528139 1.814954 0.727243 5 6 0 -0.528148 1.814887 -0.727404 6 6 0 0.185816 0.875947 -1.395316 7 6 0 2.301360 -0.338350 -1.492678 8 6 0 2.301418 -0.338146 1.492671 9 1 0 0.059707 0.714636 2.466565 10 1 0 -1.216255 2.490350 1.234673 11 1 0 -1.216268 2.490239 -1.234888 12 1 0 0.059668 0.714408 -2.466634 13 1 0 3.178619 -0.815708 -1.079945 14 1 0 3.178681 -0.815523 1.079969 15 1 0 2.304551 -0.312353 -2.572775 16 1 0 2.304638 -0.312024 2.572765 17 16 0 -1.166371 -0.797751 0.000054 18 8 0 -2.513724 -0.350836 0.000005 19 8 0 -0.602966 -2.095637 0.000122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489363 0.000000 3 C 2.518686 1.479068 0.000000 4 C 2.873796 2.468235 1.355529 0.000000 5 C 2.468237 2.873790 2.428316 1.454647 0.000000 6 C 1.479067 2.518685 2.790547 2.428317 1.355529 7 C 1.341527 2.499192 3.780250 4.191758 3.637058 8 C 2.499193 1.341527 2.441212 3.637047 4.191745 9 H 3.488927 2.196655 1.090747 2.140445 3.428931 10 H 3.961644 3.466485 2.144182 1.089564 2.186205 11 H 3.466487 3.961638 3.389534 2.186204 1.089564 12 H 2.196654 3.488928 3.867306 3.428931 2.140444 13 H 2.138609 2.791154 4.236198 4.891459 4.558995 14 H 2.791154 2.138608 3.452248 4.558985 4.891445 15 H 2.136090 3.496635 4.652568 4.841456 3.994337 16 H 3.496635 2.136090 2.699535 3.994323 4.841440 17 S 2.758335 2.758344 2.564507 2.786103 2.786108 18 O 3.928225 3.928248 3.277135 3.026891 3.026878 19 O 3.053447 3.053454 3.376335 3.978320 3.978327 6 7 8 9 10 6 C 0.000000 7 C 2.441213 0.000000 8 C 3.780247 2.985349 0.000000 9 H 3.867306 4.670053 2.661219 0.000000 10 H 3.389535 5.273861 4.521170 2.509741 0.000000 11 H 2.144181 4.521181 5.273846 4.299027 2.469562 12 H 1.090747 2.661217 4.670055 4.933199 4.299026 13 H 3.452249 1.080649 2.759692 4.964604 5.966774 14 H 4.236195 2.759692 1.080649 3.740593 5.501654 15 H 2.699538 1.080415 4.065530 5.611505 5.894734 16 H 4.652564 4.065530 1.080415 2.470835 4.694729 17 S 2.564514 3.803216 3.803248 3.142333 3.512603 18 O 3.277108 5.041160 5.041210 3.720443 3.358596 19 O 3.376350 3.708318 3.708358 3.797382 4.788687 11 12 13 14 15 11 H 0.000000 12 H 2.509738 0.000000 13 H 5.501665 3.740591 0.000000 14 H 5.966758 4.964607 2.159913 0.000000 15 H 4.694745 2.470831 1.801639 3.789436 0.000000 16 H 5.894716 5.611506 3.789437 1.801639 5.145541 17 S 3.512613 3.142347 4.477238 4.477277 4.347685 18 O 3.358580 3.720402 5.812501 5.812549 5.462276 19 O 4.788700 3.797410 4.135837 4.135893 4.272419 16 17 18 19 16 H 0.000000 17 S 4.347721 0.000000 18 O 5.462345 1.419540 0.000000 19 O 4.272462 1.414897 2.587533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3905375 0.9724511 0.8886961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0402622137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000235 0.000150 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 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) = 0.508695012365E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.46D-02 Max=2.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.41D-03 Max=1.97D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.07D-04 Max=3.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.47D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=3.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.88D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=5.27D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.40D-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 0.001190477 0.002441398 -0.000048380 2 6 0.001190527 0.002441397 0.000048195 3 6 0.005552764 0.007149725 0.001877872 4 6 -0.000826261 0.000173518 0.000297084 5 6 -0.000826251 0.000173507 -0.000297187 6 6 0.005552705 0.007149419 -0.001878641 7 6 -0.000106417 -0.001693696 0.000918207 8 6 -0.000106281 -0.001694008 -0.000917964 9 1 0.000875025 0.001007821 0.000215957 10 1 -0.000289703 -0.000169902 -0.000058542 11 1 -0.000289695 -0.000169888 0.000058551 12 1 0.000875029 0.001007784 -0.000216064 13 1 -0.000251248 -0.000483485 0.000128671 14 1 -0.000251233 -0.000483529 -0.000128609 15 1 0.000106750 -0.000103836 0.000081502 16 1 0.000106763 -0.000103866 -0.000081490 17 16 -0.010151652 -0.012671426 0.000000431 18 8 -0.002398009 -0.000506514 0.000000142 19 8 0.000046709 -0.003464417 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.012671426 RMS 0.002904831 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 = 0.000000390 at pt 45 Maximum DWI gradient std dev = 0.003413396 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 2.46877 # 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 1.311316 0.171726 -0.744709 2 6 0 1.311337 0.171811 0.744671 3 6 0 0.198047 0.891779 1.399046 4 6 0 -0.530027 1.815463 0.727858 5 6 0 -0.530036 1.815396 -0.728019 6 6 0 0.198025 0.891646 -1.399133 7 6 0 2.301123 -0.342245 -1.490676 8 6 0 2.301181 -0.342042 1.490669 9 1 0 0.082431 0.740822 2.473123 10 1 0 -1.224086 2.486335 1.233435 11 1 0 -1.224099 2.486224 -1.233650 12 1 0 0.082392 0.740593 -2.473194 13 1 0 3.172431 -0.828958 -1.076269 14 1 0 3.172494 -0.828774 1.076295 15 1 0 2.307244 -0.315548 -2.570721 16 1 0 2.307331 -0.315220 2.570711 17 16 0 -1.174721 -0.808190 0.000054 18 8 0 -2.517759 -0.351906 0.000005 19 8 0 -0.603067 -2.101434 0.000123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489379 0.000000 3 C 2.520621 1.478505 0.000000 4 C 2.874173 2.468299 1.354171 0.000000 5 C 2.468301 2.874168 2.430551 1.455877 0.000000 6 C 1.478504 2.520619 2.798179 2.430552 1.354171 7 C 1.341771 2.498140 3.781036 4.194402 3.640401 8 C 2.498140 1.341771 2.440057 3.640391 4.194390 9 H 3.491199 2.195799 1.090778 2.139138 3.431783 10 H 3.962163 3.467605 2.143012 1.089677 2.186130 11 H 3.467607 3.962158 3.390551 2.186130 1.089677 12 H 2.195798 3.491200 3.876916 3.431784 2.139137 13 H 2.138936 2.789450 4.234983 4.894490 4.563129 14 H 2.789450 2.138936 3.451348 4.563120 4.894477 15 H 2.136265 3.495879 4.654610 4.844784 3.998328 16 H 3.495879 2.136265 2.697911 3.998315 4.844770 17 S 2.774038 2.774048 2.594526 2.798014 2.798019 18 O 3.935811 3.935834 3.298435 3.029577 3.029565 19 O 3.063804 3.063812 3.399720 3.984598 3.984606 6 7 8 9 10 6 C 0.000000 7 C 2.440059 0.000000 8 C 3.781032 2.981345 0.000000 9 H 3.876916 4.669831 2.657190 0.000000 10 H 3.390552 5.277191 4.526963 2.508113 0.000000 11 H 2.143011 4.526973 5.277177 4.300420 2.467084 12 H 1.090778 2.657188 4.669833 4.946317 4.300419 13 H 3.451350 1.080648 2.754149 4.960897 5.971203 14 H 4.234980 2.754148 1.080648 3.736743 5.508589 15 H 2.697914 1.080392 4.061481 5.613027 5.898512 16 H 4.654606 4.061481 1.080392 2.464737 4.701907 17 S 2.594532 3.810625 3.810658 3.177410 3.518176 18 O 3.298408 5.044189 5.044240 3.751180 3.354184 19 O 3.399734 3.708307 3.708348 3.829368 4.791070 11 12 13 14 15 11 H 0.000000 12 H 2.508110 0.000000 13 H 5.508600 3.736741 0.000000 14 H 5.971187 4.960899 2.152564 0.000000 15 H 4.701922 2.464734 1.801534 3.783223 0.000000 16 H 5.898495 5.613028 3.783225 1.801534 5.141432 17 S 3.518185 3.177423 4.478463 4.478503 4.356106 18 O 3.354168 3.751141 5.810698 5.810747 5.467230 19 O 4.791084 3.829395 4.127009 4.127065 4.274170 16 17 18 19 16 H 0.000000 17 S 4.356143 0.000000 18 O 5.467300 1.418432 0.000000 19 O 4.274214 1.413955 2.593626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3837774 0.9694030 0.8838821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6871380553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000234 0.000131 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 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) = 0.362827985805E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=1.47D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.01D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.72D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.59D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.28D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=5.18D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.02D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.49D-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 0.001349580 0.002547659 -0.000040726 2 6 0.001349628 0.002547657 0.000040525 3 6 0.005118399 0.006656740 0.001492799 4 6 -0.000797301 0.000231992 0.000223728 5 6 -0.000797286 0.000231993 -0.000223836 6 6 0.005118357 0.006656488 -0.001493522 7 6 -0.000123597 -0.001715758 0.000888590 8 6 -0.000123453 -0.001716061 -0.000888346 9 1 0.000817780 0.000951462 0.000167891 10 1 -0.000258966 -0.000151953 -0.000044850 11 1 -0.000258958 -0.000151941 0.000044858 12 1 0.000817784 0.000951430 -0.000167993 13 1 -0.000251879 -0.000470033 0.000125796 14 1 -0.000251863 -0.000470075 -0.000125736 15 1 0.000092797 -0.000130061 0.000078563 16 1 0.000092813 -0.000130090 -0.000078547 17 16 -0.009417559 -0.011775035 0.000000430 18 8 -0.002306250 -0.000751926 0.000000133 19 8 -0.000170027 -0.003312486 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.011775035 RMS 0.002712415 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.003641901 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 2.74309 # 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 1.314682 0.178023 -0.744699 2 6 0 1.314703 0.178109 0.744660 3 6 0 0.210087 0.907361 1.402270 4 6 0 -0.531956 1.816161 0.728327 5 6 0 -0.531965 1.816093 -0.728489 6 6 0 0.210064 0.907228 -1.402359 7 6 0 2.300819 -0.346426 -1.488636 8 6 0 2.300877 -0.346223 1.488630 9 1 0 0.105034 0.767105 2.478912 10 1 0 -1.231587 2.482487 1.232435 11 1 0 -1.231599 2.482376 -1.232650 12 1 0 0.104995 0.766875 -2.478986 13 1 0 3.165893 -0.842675 -1.072457 14 1 0 3.165956 -0.842492 1.072484 15 1 0 2.309679 -0.319657 -2.568630 16 1 0 2.309767 -0.319330 2.568621 17 16 0 -1.182981 -0.818537 0.000055 18 8 0 -2.521907 -0.353487 0.000006 19 8 0 -0.603560 -2.107355 0.000123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489359 0.000000 3 C 2.522210 1.477984 0.000000 4 C 2.874609 2.468528 1.353050 0.000000 5 C 2.468530 2.874604 2.432400 1.456817 0.000000 6 C 1.477984 2.522208 2.804629 2.432402 1.353050 7 C 1.341997 2.497033 3.781598 4.197180 3.644033 8 C 2.497033 1.341997 2.439331 3.644024 4.197169 9 H 3.493126 2.194958 1.090809 2.137948 3.434176 10 H 3.962713 3.468670 2.142029 1.089770 2.186041 11 H 3.468672 3.962708 3.391450 2.186041 1.089770 12 H 2.194958 3.493127 3.885220 3.434177 2.137947 13 H 2.139213 2.787619 4.233638 4.897583 4.567441 14 H 2.787619 2.139213 3.450784 4.567432 4.897571 15 H 2.136453 3.495088 4.656384 4.848354 4.002810 16 H 3.495088 2.136452 2.696998 4.002798 4.848341 17 S 2.790360 2.790370 2.624037 2.809955 2.809960 18 O 3.944173 3.944196 3.319619 3.032776 3.032763 19 O 3.075283 3.075291 3.422945 3.991164 3.991172 6 7 8 9 10 6 C 0.000000 7 C 2.439333 0.000000 8 C 3.781595 2.977266 0.000000 9 H 3.885219 4.669353 2.653655 0.000000 10 H 3.391451 5.280612 4.532719 2.506550 0.000000 11 H 2.142028 4.532728 5.280599 4.301678 2.465086 12 H 1.090809 2.653653 4.669354 4.957898 4.301677 13 H 3.450786 1.080658 2.748433 4.957062 5.975538 14 H 4.233635 2.748432 1.080658 3.733374 5.515383 15 H 2.697002 1.080362 4.057357 5.614195 5.902599 16 H 4.656380 4.057358 1.080362 2.459519 4.709220 17 S 2.624043 3.817846 3.817880 3.212160 3.523901 18 O 3.319592 5.047256 5.047307 3.781735 3.350605 19 O 3.422960 3.708463 3.708503 3.861220 4.793711 11 12 13 14 15 11 H 0.000000 12 H 2.506548 0.000000 13 H 5.515393 3.733373 0.000000 14 H 5.975524 4.957064 2.144940 0.000000 15 H 4.709234 2.459516 1.801440 3.776808 0.000000 16 H 5.902583 5.614196 3.776809 1.801440 5.137251 17 S 3.523911 3.212173 4.479238 4.479278 4.364137 18 O 3.350590 3.781696 5.808662 5.808711 5.472043 19 O 4.793725 3.861247 4.118085 4.118141 4.275666 16 17 18 19 16 H 0.000000 17 S 4.364175 0.000000 18 O 5.472113 1.417390 0.000000 19 O 4.275709 1.413076 2.599252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3771391 0.9663575 0.8789631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3340601530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000225 0.000109 0.000000 Rot= 1.000000 0.000000 0.000000 0.000078 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) = 0.226646243004E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.47D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.89D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.12D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.02D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=8.89D-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 0.001467815 0.002597714 -0.000035638 2 6 0.001467861 0.002597712 0.000035426 3 6 0.004689589 0.006160533 0.001166939 4 6 -0.000734302 0.000280087 0.000170110 5 6 -0.000734287 0.000280096 -0.000170222 6 6 0.004689559 0.006160327 -0.001167616 7 6 -0.000152054 -0.001697073 0.000839787 8 6 -0.000151910 -0.001697364 -0.000839545 9 1 0.000753315 0.000885543 0.000125448 10 1 -0.000230415 -0.000136799 -0.000034130 11 1 -0.000230408 -0.000136787 0.000034136 12 1 0.000753320 0.000885517 -0.000125543 13 1 -0.000248900 -0.000447967 0.000119653 14 1 -0.000248885 -0.000448008 -0.000119596 15 1 0.000075642 -0.000151004 0.000073883 16 1 0.000075659 -0.000151032 -0.000073864 17 16 -0.008660189 -0.010851905 0.000000420 18 8 -0.002209457 -0.000978628 0.000000127 19 8 -0.000371954 -0.003150963 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.010851905 RMS 0.002516964 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.003947496 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 3.01741 # 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 1.318547 0.184883 -0.744674 2 6 0 1.318569 0.184969 0.744635 3 6 0 0.221964 0.922832 1.404971 4 6 0 -0.533848 1.817043 0.728685 5 6 0 -0.533857 1.816976 -0.728847 6 6 0 0.221942 0.922698 -1.405061 7 6 0 2.300416 -0.350836 -1.486598 8 6 0 2.300475 -0.350634 1.486593 9 1 0 0.127362 0.793305 2.483954 10 1 0 -1.238775 2.478769 1.231635 11 1 0 -1.238787 2.478659 -1.231850 12 1 0 0.127323 0.793074 -2.484031 13 1 0 3.159037 -0.856700 -1.068584 14 1 0 3.159101 -0.856519 1.068613 15 1 0 2.311744 -0.324640 -2.566547 16 1 0 2.311833 -0.324313 2.566538 17 16 0 -1.191136 -0.828775 0.000055 18 8 0 -2.526181 -0.355613 0.000006 19 8 0 -0.604469 -2.113413 0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489308 0.000000 3 C 2.523497 1.477507 0.000000 4 C 2.875082 2.468880 1.352121 0.000000 5 C 2.468882 2.875078 2.433914 1.457531 0.000000 6 C 1.477506 2.523495 2.810033 2.433915 1.352121 7 C 1.342205 2.495899 3.781979 4.200028 3.647835 8 C 2.495899 1.342205 2.438972 3.647826 4.200017 9 H 3.494729 2.194146 1.090839 2.136869 3.436160 10 H 3.963282 3.469683 2.141203 1.089846 2.185948 11 H 3.469684 3.963278 3.392229 2.185948 1.089846 12 H 2.194145 3.494730 3.892317 3.436161 2.136868 13 H 2.139443 2.785707 4.232210 4.900661 4.571808 14 H 2.785707 2.139443 3.450506 4.571800 4.900650 15 H 2.136651 3.494284 4.657931 4.852087 4.007630 16 H 3.494284 2.136650 2.696694 4.007619 4.852075 17 S 2.807247 2.807257 2.653068 2.821929 2.821934 18 O 3.953305 3.953328 3.340756 3.036577 3.036565 19 O 3.087860 3.087868 3.446066 3.998034 3.998042 6 7 8 9 10 6 C 0.000000 7 C 2.438974 0.000000 8 C 3.781976 2.973192 0.000000 9 H 3.892316 4.668673 2.650612 0.000000 10 H 3.392229 5.284065 4.538372 2.505080 0.000000 11 H 2.141202 4.538381 5.284052 4.302787 2.463484 12 H 1.090839 2.650610 4.668674 4.967984 4.302786 13 H 3.450508 1.080678 2.742656 4.953190 5.979726 14 H 4.232207 2.742655 1.080678 3.730489 5.521959 15 H 2.696697 1.080326 4.053239 5.615058 5.906901 16 H 4.657927 4.053240 1.080326 2.455158 4.716572 17 S 2.653073 3.824853 3.824887 3.246433 3.529718 18 O 3.340729 5.050352 5.050404 3.811994 3.347842 19 O 3.446080 3.708824 3.708865 3.892813 4.796572 11 12 13 14 15 11 H 0.000000 12 H 2.505077 0.000000 13 H 5.521968 3.730487 0.000000 14 H 5.979712 4.953192 2.137197 0.000000 15 H 4.716585 2.455155 1.801357 3.770318 0.000000 16 H 5.906886 5.615059 3.770319 1.801357 5.133085 17 S 3.529728 3.246446 4.479596 4.479637 4.371701 18 O 3.347827 3.811955 5.806434 5.806484 5.476648 19 O 4.796586 3.892840 4.109190 4.109247 4.276892 16 17 18 19 16 H 0.000000 17 S 4.371740 0.000000 18 O 5.476718 1.416413 0.000000 19 O 4.276936 1.412258 2.604388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3706088 0.9633047 0.8739575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9808332278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000210 0.000086 0.000000 Rot= 1.000000 0.000000 0.000000 0.000084 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100231350922E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.36D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=9.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.15D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=1.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.84D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.89D-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 0.001545678 0.002596141 -0.000033061 2 6 0.001545719 0.002596135 0.000032838 3 6 0.004277085 0.005671830 0.000899184 4 6 -0.000644026 0.000319275 0.000131432 5 6 -0.000644013 0.000319284 -0.000131544 6 6 0.004277064 0.005671661 -0.000899813 7 6 -0.000187820 -0.001641105 0.000775832 8 6 -0.000187679 -0.001641378 -0.000775593 9 1 0.000686205 0.000815115 0.000089595 10 1 -0.000203151 -0.000123276 -0.000025923 11 1 -0.000203146 -0.000123264 0.000025928 12 1 0.000686211 0.000815094 -0.000089682 13 1 -0.000242892 -0.000419585 0.000110788 14 1 -0.000242878 -0.000419623 -0.000110735 15 1 0.000056772 -0.000165486 0.000067946 16 1 0.000056789 -0.000165513 -0.000067925 17 16 -0.007910344 -0.009937645 0.000000410 18 8 -0.002112576 -0.001180245 0.000000120 19 8 -0.000552995 -0.002987415 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.009937645 RMS 0.002324223 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 = 0.000000067 at pt 27 Maximum DWI gradient std dev = 0.004285056 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 3.29174 # 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 1.322880 0.192253 -0.744636 2 6 0 1.322901 0.192339 0.744597 3 6 0 0.233691 0.938190 1.407217 4 6 0 -0.535621 1.818111 0.728955 5 6 0 -0.535630 1.818043 -0.729117 6 6 0 0.233668 0.938056 -1.407309 7 6 0 2.299886 -0.355412 -1.484602 8 6 0 2.299945 -0.355211 1.484597 9 1 0 0.149307 0.819291 2.488295 10 1 0 -1.245631 2.475178 1.230996 11 1 0 -1.245643 2.475068 -1.231210 12 1 0 0.149268 0.819060 -2.488375 13 1 0 3.151898 -0.870881 -1.064733 14 1 0 3.151961 -0.870701 1.064764 15 1 0 2.313344 -0.330408 -2.564513 16 1 0 2.313433 -0.330082 2.564505 17 16 0 -1.199179 -0.838898 0.000056 18 8 0 -2.530601 -0.358316 0.000006 19 8 0 -0.605815 -2.119622 0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489233 0.000000 3 C 2.524525 1.477071 0.000000 4 C 2.875571 2.469309 1.351348 0.000000 5 C 2.469310 2.875567 2.435142 1.458072 0.000000 6 C 1.477071 2.524524 2.814526 2.435143 1.351348 7 C 1.342396 2.494766 3.782219 4.202872 3.651687 8 C 2.494766 1.342395 2.438910 3.651679 4.202862 9 H 3.496040 2.193372 1.090866 2.135895 3.437788 10 H 3.963851 3.470634 2.140509 1.089907 2.185857 11 H 3.470635 3.963847 3.392892 2.185857 1.089907 12 H 2.193371 3.496041 3.898327 3.437788 2.135894 13 H 2.139631 2.783763 4.230746 4.903651 4.576113 14 H 2.783764 2.139631 3.450459 4.576106 4.903640 15 H 2.136854 3.493487 4.659285 4.855890 4.012627 16 H 3.493487 2.136854 2.696880 4.012616 4.855878 17 S 2.824646 2.824656 2.681653 2.833955 2.833960 18 O 3.963198 3.963220 3.361916 3.041076 3.041064 19 O 3.101499 3.101507 3.469135 4.005229 4.005238 6 7 8 9 10 6 C 0.000000 7 C 2.438912 0.000000 8 C 3.782216 2.969199 0.000000 9 H 3.898327 4.667851 2.648039 0.000000 10 H 3.392893 5.287476 4.543845 2.503720 0.000000 11 H 2.140508 4.543852 5.287464 4.303743 2.462206 12 H 1.090866 2.648037 4.667851 4.976670 4.303742 13 H 3.450460 1.080704 2.736937 4.949368 5.983706 14 H 4.230742 2.736936 1.080704 3.728063 5.528233 15 H 2.696883 1.080285 4.049209 5.615669 5.911303 16 H 4.659282 4.049209 1.080285 2.451593 4.723840 17 S 2.681658 3.831635 3.831669 3.280144 3.535601 18 O 3.361889 5.053481 5.053533 3.841907 3.345919 19 O 3.469149 3.709440 3.709481 3.924082 4.799646 11 12 13 14 15 11 H 0.000000 12 H 2.503718 0.000000 13 H 5.528241 3.728061 0.000000 14 H 5.983694 4.949369 2.129497 0.000000 15 H 4.723852 2.451591 1.801284 3.763888 0.000000 16 H 5.911290 5.615669 3.763889 1.801284 5.129019 17 S 3.535611 3.280156 4.479583 4.479625 4.378743 18 O 3.345904 3.841868 5.804066 5.804116 5.480998 19 O 4.799660 3.924109 4.100448 4.100505 4.277866 16 17 18 19 16 H 0.000000 17 S 4.378783 0.000000 18 O 5.481069 1.415501 0.000000 19 O 4.277910 1.411501 2.609023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3641712 0.9602317 0.8688807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6270704932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000193 0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165531628795E-03 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=1.47D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.35D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.90D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.09D-05 Max=9.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.74D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.53D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.69D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.06D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001585337 0.002548371 -0.000032586 2 6 0.001585378 0.002548370 0.000032364 3 6 0.003886548 0.005196990 0.000684230 4 6 -0.000533436 0.000351811 0.000103671 5 6 -0.000533425 0.000351826 -0.000103783 6 6 0.003886534 0.005196854 -0.000684811 7 6 -0.000226259 -0.001552601 0.000701020 8 6 -0.000226124 -0.001552857 -0.000700795 9 1 0.000619575 0.000743712 0.000060323 10 1 -0.000176600 -0.000110404 -0.000019748 11 1 -0.000176595 -0.000110396 0.000019752 12 1 0.000619580 0.000743694 -0.000060404 13 1 -0.000234330 -0.000386878 0.000099853 14 1 -0.000234317 -0.000386914 -0.000099804 15 1 0.000037570 -0.000173039 0.000061222 16 1 0.000037586 -0.000173064 -0.000061200 17 16 -0.007188785 -0.009056283 0.000000388 18 8 -0.002018422 -0.001352882 0.000000117 19 8 -0.000709815 -0.002826309 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.009056283 RMS 0.002137735 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 = 0.000000028 at pt 24 Maximum DWI gradient std dev = 0.004635711 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 3.56607 # 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 1.327640 0.200070 -0.744590 2 6 0 1.327661 0.200155 0.744550 3 6 0 0.245277 0.953434 1.409073 4 6 0 -0.537195 1.819373 0.729157 5 6 0 -0.537203 1.819305 -0.729320 6 6 0 0.245254 0.953299 -1.409166 7 6 0 2.299206 -0.360079 -1.482684 8 6 0 2.299265 -0.359878 1.482680 9 1 0 0.170799 0.844972 2.491998 10 1 0 -1.252102 2.471737 1.230486 11 1 0 -1.252113 2.471627 -1.230700 12 1 0 0.170760 0.844740 -2.492080 13 1 0 3.144512 -0.885074 -1.060987 14 1 0 3.144577 -0.884895 1.061020 15 1 0 2.314404 -0.336835 -2.562569 16 1 0 2.314494 -0.336510 2.562562 17 16 0 -1.207111 -0.848909 0.000056 18 8 0 -2.535189 -0.361620 0.000006 19 8 0 -0.607613 -2.126003 0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489140 0.000000 3 C 2.525338 1.476677 0.000000 4 C 2.876053 2.469775 1.350703 0.000000 5 C 2.469777 2.876049 2.436131 1.458477 0.000000 6 C 1.476677 2.525336 2.818239 2.436131 1.350703 7 C 1.342568 2.493658 3.782353 4.205641 3.655474 8 C 2.493658 1.342568 2.439073 3.655467 4.205632 9 H 3.497096 2.192645 1.090888 2.135022 3.439110 10 H 3.964399 3.471511 2.139925 1.089955 2.185769 11 H 3.471512 3.964395 3.393448 2.185769 1.089955 12 H 2.192645 3.497097 3.903379 3.439110 2.135021 13 H 2.139783 2.781841 4.229288 4.906487 4.580251 14 H 2.781841 2.139783 3.450585 4.580244 4.906478 15 H 2.137058 3.492714 4.660474 4.859661 4.017637 16 H 3.492714 2.137058 2.697434 4.017628 4.859650 17 S 2.842502 2.842512 2.709833 2.846068 2.846073 18 O 3.973835 3.973858 3.383168 3.046370 3.046358 19 O 3.116154 3.116162 3.492204 4.012784 4.012792 6 7 8 9 10 6 C 0.000000 7 C 2.439074 0.000000 8 C 3.782350 2.965364 0.000000 9 H 3.903378 4.666943 2.645895 0.000000 10 H 3.393448 5.290770 4.549050 2.502483 0.000000 11 H 2.139925 4.549057 5.290760 4.304551 2.461186 12 H 1.090888 2.645893 4.666943 4.984078 4.304550 13 H 3.450586 1.080737 2.731395 4.945679 5.987424 14 H 4.229285 2.731394 1.080736 3.726056 5.534119 15 H 2.697437 1.080242 4.045343 5.616080 5.915683 16 H 4.660470 4.045343 1.080242 2.448736 4.730886 17 S 2.709839 3.838194 3.838229 3.313252 3.541563 18 O 3.383141 5.056654 5.056706 3.871467 3.344892 19 O 3.492218 3.710364 3.710405 3.955003 4.802954 11 12 13 14 15 11 H 0.000000 12 H 2.502481 0.000000 13 H 5.534127 3.726055 0.000000 14 H 5.987412 4.945680 2.122008 0.000000 15 H 4.730896 2.448734 1.801219 3.757652 0.000000 16 H 5.915670 5.616080 3.757654 1.801219 5.125130 17 S 3.541573 3.313264 4.479258 4.479300 4.385241 18 O 3.344878 3.871429 5.801614 5.801664 5.485067 19 O 4.802969 3.955030 4.091981 4.092038 4.278633 16 17 18 19 16 H 0.000000 17 S 4.385281 0.000000 18 O 5.485139 1.414652 0.000000 19 O 4.278677 1.410804 2.613159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3578114 0.9571226 0.8637440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2722049788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000174 0.000048 0.000000 Rot= 1.000000 0.000000 0.000000 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123976263217E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.15D-05 Max=9.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.92D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.57D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.33D-09 Max=9.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001590074 0.002460545 -0.000033644 2 6 0.001590114 0.002460542 0.000033422 3 6 0.003520371 0.004739688 0.000514785 4 6 -0.000409331 0.000380362 0.000083668 5 6 -0.000409324 0.000380374 -0.000083778 6 6 0.003520360 0.004739578 -0.000515319 7 6 -0.000262668 -0.001437267 0.000619711 8 6 -0.000262543 -0.001437504 -0.000619498 9 1 0.000555391 0.000673606 0.000037073 10 1 -0.000150514 -0.000097473 -0.000015160 11 1 -0.000150510 -0.000097464 0.000015163 12 1 0.000555396 0.000673592 -0.000037146 13 1 -0.000223612 -0.000351536 0.000087534 14 1 -0.000223600 -0.000351568 -0.000087488 15 1 0.000019309 -0.000173773 0.000054129 16 1 0.000019325 -0.000173797 -0.000054106 17 16 -0.006508995 -0.008223220 0.000000367 18 8 -0.001928146 -0.001494612 0.000000113 19 8 -0.000841097 -0.002670072 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.008223220 RMS 0.001959622 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 = 0.000000022 at pt 74 Maximum DWI gradient std dev = 0.004992470 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 3.84040 # 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 1.332780 0.208263 -0.744538 2 6 0 1.332801 0.208349 0.744497 3 6 0 0.256735 0.968555 1.410599 4 6 0 -0.538487 1.820846 0.729307 5 6 0 -0.538496 1.820779 -0.729470 6 6 0 0.256712 0.968420 -1.410695 7 6 0 2.298365 -0.364757 -1.480880 8 6 0 2.298425 -0.364557 1.480877 9 1 0 0.191793 0.870280 2.495127 10 1 0 -1.258111 2.468497 1.230078 11 1 0 -1.258122 2.468387 -1.230292 12 1 0 0.191755 0.870047 -2.495212 13 1 0 3.136926 -0.899143 -1.057426 14 1 0 3.136991 -0.898965 1.057460 15 1 0 2.314882 -0.343759 -2.560747 16 1 0 2.314972 -0.343435 2.560741 17 16 0 -1.214942 -0.858817 0.000057 18 8 0 -2.539971 -0.365547 0.000007 19 8 0 -0.609877 -2.132579 0.000125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489036 0.000000 3 C 2.525972 1.476322 0.000000 4 C 2.876505 2.470243 1.350161 0.000000 5 C 2.470244 2.876502 2.436919 1.458777 0.000000 6 C 1.476322 2.525971 2.821294 2.436920 1.350161 7 C 1.342723 2.492602 3.782410 4.208267 3.659093 8 C 2.492602 1.342723 2.439391 3.659086 4.208259 9 H 3.497935 2.191975 1.090906 2.134245 3.440174 10 H 3.964906 3.472303 2.139432 1.089992 2.185684 11 H 3.472304 3.964903 3.393906 2.185684 1.089992 12 H 2.191975 3.497935 3.907594 3.440174 2.134245 13 H 2.139904 2.779988 4.227878 4.909116 4.584131 14 H 2.779988 2.139904 3.450829 4.584124 4.909107 15 H 2.137257 3.491983 4.661516 4.863300 4.022507 16 H 3.491983 2.137257 2.698237 4.022498 4.863290 17 S 2.860763 2.860774 2.737654 2.858320 2.858325 18 O 3.985198 3.985221 3.404580 3.052562 3.052550 19 O 3.131769 3.131777 3.515322 4.020742 4.020751 6 7 8 9 10 6 C 0.000000 7 C 2.439392 0.000000 8 C 3.782407 2.961757 0.000000 9 H 3.907593 4.666003 2.644130 0.000000 10 H 3.393906 5.293877 4.553904 2.501373 0.000000 11 H 2.139432 4.553911 5.293868 4.305223 2.460370 12 H 1.090906 2.644129 4.666003 4.990339 4.305222 13 H 3.450830 1.080772 2.726141 4.942195 5.990828 14 H 4.227875 2.726141 1.080772 3.724420 5.539542 15 H 2.698240 1.080198 4.041711 5.616338 5.919917 16 H 4.661513 4.041712 1.080198 2.446487 4.737568 17 S 2.737660 3.844553 3.844589 3.345752 3.547652 18 O 3.404553 5.059893 5.059945 3.900696 3.344854 19 O 3.515335 3.711662 3.711703 3.985582 4.806547 11 12 13 14 15 11 H 0.000000 12 H 2.501371 0.000000 13 H 5.539548 3.724419 0.000000 14 H 5.990818 4.942196 2.114886 0.000000 15 H 4.737577 2.446485 1.801162 3.751739 0.000000 16 H 5.919905 5.616338 3.751740 1.801162 5.121489 17 S 3.547663 3.345763 4.478688 4.478731 4.391202 18 O 3.344840 3.900658 5.799142 5.799193 5.488855 19 O 4.806562 3.985609 4.083909 4.083966 4.279270 16 17 18 19 16 H 0.000000 17 S 4.391243 0.000000 18 O 5.488927 1.413866 0.000000 19 O 4.279314 1.410167 2.616804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3515156 0.9539585 0.8585534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9155000365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000157 0.000037 0.000000 Rot= 1.000000 0.000000 0.000000 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222387895712E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=2.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.19D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.34D-07 Max=8.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.87D-07 Max=1.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.48D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=9.74D-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 0.001563980 0.002339379 -0.000035599 2 6 0.001564011 0.002339373 0.000035388 3 6 0.003178889 0.004301953 0.000383063 4 6 -0.000278043 0.000407553 0.000069037 5 6 -0.000278039 0.000407567 -0.000069146 6 6 0.003178880 0.004301866 -0.000383552 7 6 -0.000292786 -0.001301378 0.000536035 8 6 -0.000292667 -0.001301591 -0.000535839 9 1 0.000494754 0.000606127 0.000019049 10 1 -0.000124939 -0.000084038 -0.000011769 11 1 -0.000124936 -0.000084032 0.000011772 12 1 0.000494758 0.000606115 -0.000019116 13 1 -0.000211066 -0.000314933 0.000074537 14 1 -0.000211056 -0.000314961 -0.000074495 15 1 0.000003022 -0.000168318 0.000047018 16 1 0.000003037 -0.000168340 -0.000046996 17 16 -0.005878940 -0.007447526 0.000000343 18 8 -0.001841893 -0.001604972 0.000000111 19 8 -0.000946966 -0.002519845 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.007447526 RMS 0.001791109 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 = 0.000000043 at pt 71 Maximum DWI gradient std dev = 0.005350248 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 4.11473 # 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 1.338251 0.216759 -0.744484 2 6 0 1.338273 0.216844 0.744442 3 6 0 0.268073 0.983543 1.411849 4 6 0 -0.539417 1.822561 0.729416 5 6 0 -0.539425 1.822493 -0.729580 6 6 0 0.268050 0.983408 -1.411946 7 6 0 2.297363 -0.369364 -1.479219 8 6 0 2.297423 -0.369165 1.479217 9 1 0 0.212260 0.895159 2.497746 10 1 0 -1.263565 2.465537 1.229748 11 1 0 -1.263576 2.465428 -1.229963 12 1 0 0.212222 0.894925 -2.497834 13 1 0 3.129191 -0.912960 -1.054119 14 1 0 3.129257 -0.912783 1.054155 15 1 0 2.314763 -0.350995 -2.559078 16 1 0 2.314854 -0.350672 2.559073 17 16 0 -1.222687 -0.868642 0.000057 18 8 0 -2.544973 -0.370116 0.000007 19 8 0 -0.612618 -2.139375 0.000125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488925 0.000000 3 C 2.526462 1.476004 0.000000 4 C 2.876911 2.470682 1.349705 0.000000 5 C 2.470683 2.876908 2.437542 1.458996 0.000000 6 C 1.476004 2.526461 2.823795 2.437542 1.349705 7 C 1.342860 2.491618 3.782413 4.210692 3.662454 8 C 2.491618 1.342859 2.439799 3.662448 4.210684 9 H 3.498590 2.191367 1.090917 2.133561 3.441019 10 H 3.965355 3.472996 2.139014 1.090019 2.185601 11 H 3.472997 3.965352 3.394275 2.185601 1.090019 12 H 2.191367 3.498591 3.911086 3.441019 2.133560 13 H 2.140001 2.778249 4.226549 4.911492 4.587677 14 H 2.778249 2.140001 3.451141 4.587671 4.911484 15 H 2.137446 3.491306 4.662424 4.866712 4.027097 16 H 3.491306 2.137445 2.699179 4.027089 4.866703 17 S 2.879382 2.879393 2.765161 2.870784 2.870789 18 O 3.997263 3.997287 3.426210 3.059759 3.059747 19 O 3.148285 3.148294 3.538531 4.029164 4.029173 6 7 8 9 10 6 C 0.000000 7 C 2.439801 0.000000 8 C 3.782411 2.958436 0.000000 9 H 3.911086 4.665075 2.642692 0.000000 10 H 3.394275 5.296733 4.558334 2.500393 0.000000 11 H 2.139014 4.558340 5.296724 4.305769 2.459711 12 H 1.090917 2.642691 4.665075 4.995580 4.305768 13 H 3.451142 1.080808 2.721276 4.938980 5.993880 14 H 4.226547 2.721275 1.080808 3.723101 5.544436 15 H 2.699181 1.080155 4.038373 5.616484 5.923892 16 H 4.662421 4.038374 1.080155 2.444740 4.743756 17 S 2.765166 3.850752 3.850788 3.377650 3.553951 18 O 3.426184 5.063233 5.063286 3.929625 3.345923 19 O 3.538544 3.713407 3.713448 4.015835 4.810501 11 12 13 14 15 11 H 0.000000 12 H 2.500392 0.000000 13 H 5.544441 3.723100 0.000000 14 H 5.993871 4.938981 2.108274 0.000000 15 H 4.743764 2.444739 1.801111 3.746259 0.000000 16 H 5.923881 5.616483 3.746261 1.801111 5.118151 17 S 3.553962 3.377661 4.477957 4.478000 4.396668 18 O 3.345909 3.929588 5.796723 5.796775 5.492387 19 O 4.810517 4.015861 4.076355 4.076412 4.279882 16 17 18 19 16 H 0.000000 17 S 4.396710 0.000000 18 O 5.492460 1.413141 0.000000 19 O 4.279926 1.409591 2.619976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3452724 0.9507175 0.8533098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5560614623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000141 0.000033 0.000000 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312190280408E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.21D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.28D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.57D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=9.72D-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 0.001511606 0.002191985 -0.000037854 2 6 0.001511639 0.002191981 0.000037648 3 6 0.002861307 0.003884861 0.000281737 4 6 -0.000145272 0.000435616 0.000058014 5 6 -0.000145270 0.000435627 -0.000058119 6 6 0.002861302 0.003884788 -0.000282180 7 6 -0.000313164 -0.001151406 0.000453720 8 6 -0.000313058 -0.001151599 -0.000453541 9 1 0.000438168 0.000541959 0.000005433 10 1 -0.000100107 -0.000069900 -0.000009253 11 1 -0.000100106 -0.000069894 0.000009255 12 1 0.000438171 0.000541950 -0.000005493 13 1 -0.000196977 -0.000278168 0.000061535 14 1 -0.000196967 -0.000278194 -0.000061498 15 1 -0.000010526 -0.000157661 0.000040162 16 1 -0.000010512 -0.000157681 -0.000040141 17 16 -0.005302465 -0.006733779 0.000000323 18 8 -0.001759223 -0.001684523 0.000000107 19 8 -0.001028545 -0.002375965 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733779 RMS 0.001632872 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 = 0.000000056 at pt 70 Maximum DWI gradient std dev = 0.005701158 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 4.38906 # 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 1.343999 0.225478 -0.744428 2 6 0 1.344021 0.225563 0.744385 3 6 0 0.279296 0.998380 1.412866 4 6 0 -0.539905 1.824560 0.729494 5 6 0 -0.539914 1.824493 -0.729658 6 6 0 0.279273 0.998244 -1.412965 7 6 0 2.296215 -0.373814 -1.477725 8 6 0 2.296276 -0.373616 1.477724 9 1 0 0.232173 0.919554 2.499915 10 1 0 -1.268357 2.462959 1.229479 11 1 0 -1.268369 2.462850 -1.229694 12 1 0 0.232135 0.919320 -2.500006 13 1 0 3.121371 -0.926400 -1.051125 14 1 0 3.121437 -0.926225 1.051163 15 1 0 2.314070 -0.358346 -2.557582 16 1 0 2.314162 -0.358023 2.557578 17 16 0 -1.230372 -0.878410 0.000057 18 8 0 -2.550224 -0.375341 0.000007 19 8 0 -0.615850 -2.146421 0.000126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488813 0.000000 3 C 2.526834 1.475721 0.000000 4 C 2.877256 2.471070 1.349319 0.000000 5 C 2.471071 2.877253 2.438027 1.459151 0.000000 6 C 1.475720 2.526833 2.825831 2.438028 1.349319 7 C 1.342979 2.490723 3.782380 4.212866 3.665486 8 C 2.490723 1.342979 2.440244 3.665481 4.212860 9 H 3.499094 2.190825 1.090921 2.132963 3.441682 10 H 3.965733 3.473583 2.138657 1.090038 2.185518 11 H 3.473584 3.965731 3.394564 2.185518 1.090038 12 H 2.190825 3.499095 3.913955 3.441682 2.132963 13 H 2.140079 2.776661 4.225331 4.913585 4.590834 14 H 2.776661 2.140078 3.451478 4.590829 4.913578 15 H 2.137619 3.490692 4.663204 4.869817 4.031292 16 H 3.490692 2.137619 2.700162 4.031285 4.869809 17 S 2.898312 2.898323 2.792394 2.883552 2.883557 18 O 4.010004 4.010028 3.448110 3.068077 3.068065 19 O 3.165639 3.165647 3.561866 4.038123 4.038131 6 7 8 9 10 6 C 0.000000 7 C 2.440245 0.000000 8 C 3.782378 2.955449 0.000000 9 H 3.913955 4.664193 2.641531 0.000000 10 H 3.394564 5.299285 4.562280 2.499540 0.000000 11 H 2.138657 4.562285 5.299278 4.306201 2.459173 12 H 1.090921 2.641530 4.664193 4.999921 4.306200 13 H 3.451478 1.080843 2.716878 4.936081 5.996551 14 H 4.225328 2.716877 1.080843 3.722046 5.548753 15 H 2.700164 1.080115 4.035374 5.616547 5.927511 16 H 4.663201 4.035374 1.080115 2.443400 4.749340 17 S 2.792399 3.856848 3.856885 3.408959 3.560572 18 O 3.448083 5.066721 5.066775 3.958285 3.348243 19 O 3.561880 3.715683 3.715724 4.045775 4.814921 11 12 13 14 15 11 H 0.000000 12 H 2.499538 0.000000 13 H 5.548758 3.722046 0.000000 14 H 5.996543 4.936081 2.102287 0.000000 15 H 4.749347 2.443399 1.801065 3.741305 0.000000 16 H 5.927502 5.616547 3.741306 1.801065 5.115160 17 S 3.560583 3.408970 4.477159 4.477203 4.401711 18 O 3.348230 3.958248 5.794439 5.794491 5.495717 19 O 4.814937 4.045800 4.069446 4.069504 4.280597 16 17 18 19 16 H 0.000000 17 S 4.401753 0.000000 18 O 5.495790 1.412476 0.000000 19 O 4.280642 1.409074 2.622695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3390729 0.9473750 0.8480086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1928606921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000129 0.000037 0.000000 Rot= 1.000000 0.000000 0.000000 0.000099 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) = -0.393823754820E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.22D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.63D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.21D-07 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.84D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.67D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.30D-09 Max=9.64D-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 0.001437743 0.002025640 -0.000039873 2 6 0.001437770 0.002025635 0.000039680 3 6 0.002566359 0.003489009 0.000204441 4 6 -0.000015980 0.000466092 0.000049305 5 6 -0.000015982 0.000466100 -0.000049408 6 6 0.002566353 0.003488951 -0.000204842 7 6 -0.000321436 -0.000993696 0.000375891 8 6 -0.000321342 -0.000993867 -0.000375733 9 1 0.000385774 0.000481392 -0.000004509 10 1 -0.000076356 -0.000055050 -0.000007355 11 1 -0.000076355 -0.000055046 0.000007356 12 1 0.000385777 0.000481384 0.000004456 13 1 -0.000181605 -0.000242116 0.000049130 14 1 -0.000181597 -0.000242138 -0.000049097 15 1 -0.000020858 -0.000143009 0.000033759 16 1 -0.000020846 -0.000143027 -0.000033739 17 16 -0.004780531 -0.006083312 0.000000304 18 8 -0.001679348 -0.001734563 0.000000103 19 8 -0.001087539 -0.002238377 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083312 RMS 0.001485269 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.006031090 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 4.66339 # 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 1.349967 0.234340 -0.744373 2 6 0 1.349989 0.234425 0.744329 3 6 0 0.290400 1.013040 1.413688 4 6 0 -0.539874 1.826900 0.729546 5 6 0 -0.539883 1.826833 -0.729711 6 6 0 0.290377 1.012904 -1.413789 7 6 0 2.294951 -0.378023 -1.476414 8 6 0 2.295012 -0.377826 1.476413 9 1 0 0.251499 0.943400 2.501687 10 1 0 -1.272373 2.460889 1.229257 11 1 0 -1.272384 2.460780 -1.229471 12 1 0 0.251461 0.943165 -2.501780 13 1 0 3.113540 -0.939343 -1.048485 14 1 0 3.113606 -0.939169 1.048525 15 1 0 2.312859 -0.365609 -2.556272 16 1 0 2.312951 -0.365287 2.556269 17 16 0 -1.238024 -0.888152 0.000058 18 8 0 -2.555751 -0.381232 0.000008 19 8 0 -0.619582 -2.153745 0.000126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488703 0.000000 3 C 2.527110 1.475470 0.000000 4 C 2.877531 2.471392 1.348990 0.000000 5 C 2.471393 2.877529 2.438398 1.459257 0.000000 6 C 1.475470 2.527109 2.827477 2.438399 1.348990 7 C 1.343081 2.489929 3.782324 4.214757 3.668138 8 C 2.489929 1.343080 2.440679 3.668134 4.214751 9 H 3.499472 2.190350 1.090919 2.132446 3.442189 10 H 3.966032 3.474058 2.138350 1.090049 2.185434 11 H 3.474059 3.966029 3.394781 2.185434 1.090049 12 H 2.190349 3.499472 3.916286 3.442189 2.132446 13 H 2.140141 2.775252 4.224242 4.915377 4.593565 14 H 2.775253 2.140141 3.451805 4.593561 4.915370 15 H 2.137774 3.490147 4.663861 4.872554 4.035004 16 H 3.490147 2.137773 2.701109 4.034998 4.872547 17 S 2.917510 2.917522 2.819390 2.896735 2.896741 18 O 4.023390 4.023413 3.470312 3.077635 3.077623 19 O 3.183764 3.183772 3.585352 4.047708 4.047717 6 7 8 9 10 6 C 0.000000 7 C 2.440680 0.000000 8 C 3.782322 2.952826 0.000000 9 H 3.916285 4.663383 2.640601 0.000000 10 H 3.394781 5.301497 4.565701 2.498807 0.000000 11 H 2.138349 4.565705 5.301491 4.306530 2.458729 12 H 1.090919 2.640600 4.663383 5.003467 4.306530 13 H 3.451806 1.080875 2.713005 4.933530 5.998826 14 H 4.224240 2.713005 1.080875 3.721210 5.552465 15 H 2.701111 1.080078 4.032743 5.616552 5.930700 16 H 4.663858 4.032743 1.080078 2.442381 4.754238 17 S 2.819395 3.862915 3.862952 3.439681 3.567658 18 O 3.470286 5.070418 5.070472 3.986690 3.351980 19 O 3.585366 3.718583 3.718625 4.075401 4.819932 11 12 13 14 15 11 H 0.000000 12 H 2.498805 0.000000 13 H 5.552469 3.721209 0.000000 14 H 5.998819 4.933531 2.097010 0.000000 15 H 4.754244 2.442380 1.801022 3.736941 0.000000 16 H 5.930692 5.616552 3.736942 1.801022 5.112541 17 S 3.567670 3.439692 4.476402 4.476446 4.406432 18 O 3.351967 3.986654 5.792382 5.792434 5.498925 19 O 4.819948 4.075426 4.063319 4.063377 4.281567 16 17 18 19 16 H 0.000000 17 S 4.406476 0.000000 18 O 5.498999 1.411868 0.000000 19 O 4.281612 1.408615 2.624985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3329120 0.9439041 0.8426408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8247756048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000122 0.000048 0.000000 Rot= 1.000000 0.000000 0.000000 0.000099 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) = -0.467761326553E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.22D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.13D-07 Max=9.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.81D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001347207 0.001847505 -0.000041226 2 6 0.001347231 0.001847500 0.000041047 3 6 0.002292752 0.003114899 0.000145970 4 6 0.000105646 0.000499674 0.000041990 5 6 0.000105641 0.000499677 -0.000042091 6 6 0.002292746 0.003114851 -0.000146329 7 6 -0.000316438 -0.000834184 0.000304953 8 6 -0.000316357 -0.000834334 -0.000304816 9 1 0.000337531 0.000424516 -0.000011384 10 1 -0.000054055 -0.000039644 -0.000005880 11 1 -0.000054054 -0.000039640 0.000005880 12 1 0.000337533 0.000424511 0.000011336 13 1 -0.000165208 -0.000207468 0.000037815 14 1 -0.000165201 -0.000207488 -0.000037786 15 1 -0.000027786 -0.000125659 0.000027941 16 1 -0.000027776 -0.000125675 -0.000027923 17 16 -0.004312041 -0.005495303 0.000000287 18 8 -0.001601365 -0.001756879 0.000000097 19 8 -0.001126007 -0.002106860 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005495303 RMS 0.001348487 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 = 0.000000069 at pt 70 Maximum DWI gradient std dev = 0.006318576 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 4.93772 # 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 1.356097 0.243262 -0.744320 2 6 0 1.356119 0.243348 0.744276 3 6 0 0.301372 1.027490 1.414345 4 6 0 -0.539250 1.829650 0.729578 5 6 0 -0.539259 1.829583 -0.729743 6 6 0 0.301349 1.027354 -1.414447 7 6 0 2.293615 -0.381906 -1.475291 8 6 0 2.293676 -0.381709 1.475291 9 1 0 0.270192 0.966612 2.503108 10 1 0 -1.275493 2.459469 1.229071 11 1 0 -1.275504 2.459360 -1.229285 12 1 0 0.270154 0.966376 -2.503204 13 1 0 3.105790 -0.951663 -1.046225 14 1 0 3.105857 -0.951490 1.046266 15 1 0 2.311218 -0.372586 -2.555153 16 1 0 2.311311 -0.372265 2.555151 17 16 0 -1.245676 -0.897902 0.000059 18 8 0 -2.561581 -0.387795 0.000008 19 8 0 -0.623827 -2.161376 0.000127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488596 0.000000 3 C 2.527310 1.475250 0.000000 4 C 2.877732 2.471638 1.348708 0.000000 5 C 2.471639 2.877730 2.438674 1.459322 0.000000 6 C 1.475250 2.527309 2.828792 2.438674 1.348708 7 C 1.343166 2.489241 3.782252 4.216344 3.670381 8 C 2.489241 1.343166 2.441072 3.670378 4.216339 9 H 3.499745 2.189940 1.090909 2.132004 3.442566 10 H 3.966246 3.474421 2.138082 1.090054 2.185349 11 H 3.474421 3.966244 3.394933 2.185349 1.090054 12 H 2.189940 3.499745 3.918151 3.442566 2.132004 13 H 2.140191 2.774039 4.223294 4.916858 4.595854 14 H 2.774039 2.140191 3.452098 4.595850 4.916853 15 H 2.137906 3.489673 4.664398 4.874882 4.038179 16 H 3.489673 2.137906 2.701964 4.038173 4.874876 17 S 2.936934 2.936946 2.846173 2.910461 2.910466 18 O 4.037382 4.037406 3.492832 3.088553 3.088542 19 O 3.202590 3.202599 3.608998 4.058022 4.058031 6 7 8 9 10 6 C 0.000000 7 C 2.441073 0.000000 8 C 3.782250 2.950583 0.000000 9 H 3.918150 4.662660 2.639861 0.000000 10 H 3.394933 5.303349 4.568576 2.498187 0.000000 11 H 2.138081 4.568580 5.303344 4.306766 2.458356 12 H 1.090910 2.639860 4.662660 5.006313 4.306766 13 H 3.452099 1.080902 2.709689 4.931344 6.000702 14 H 4.223292 2.709689 1.080902 3.720550 5.555563 15 H 2.701965 1.080046 4.030493 5.616515 5.933412 16 H 4.664396 4.030493 1.080046 2.441611 4.758399 17 S 2.846177 3.869043 3.869081 3.469802 3.575375 18 O 3.492806 5.074393 5.074448 4.014831 3.357310 19 O 3.609012 3.722209 3.722251 4.104692 4.825679 11 12 13 14 15 11 H 0.000000 12 H 2.498186 0.000000 13 H 5.555567 3.720550 0.000000 14 H 6.000696 4.931344 2.092490 0.000000 15 H 4.758405 2.441610 1.800983 3.733203 0.000000 16 H 5.933405 5.616515 3.733203 1.800983 5.110305 17 S 3.575386 3.469813 4.475808 4.475853 4.410960 18 O 3.357298 4.014795 5.790651 5.790704 5.502113 19 O 4.825695 4.104717 4.058116 4.058174 4.282957 16 17 18 19 16 H 0.000000 17 S 4.411004 0.000000 18 O 5.502188 1.411316 0.000000 19 O 4.283002 1.408212 2.626876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3267886 0.9402765 0.8371940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4506563464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000120 0.000068 0.000000 Rot= 1.000000 0.000000 0.000000 0.000099 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) = -0.534507760187E-02 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.80D-04 Max=2.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.04D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=1.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.66D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.15D-09 Max=9.42D-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 0.001244720 0.001664390 -0.000041610 2 6 0.001244740 0.001664384 0.000041445 3 6 0.002039491 0.002763192 0.000102223 4 6 0.000216207 0.000536140 0.000035439 5 6 0.000216200 0.000536137 -0.000035537 6 6 0.002039486 0.002763154 -0.000102543 7 6 -0.000298229 -0.000678196 0.000242508 8 6 -0.000298158 -0.000678326 -0.000242394 9 1 0.000293326 0.000371365 -0.000015673 10 1 -0.000033562 -0.000023962 -0.000004692 11 1 -0.000033564 -0.000023961 0.000004690 12 1 0.000293328 0.000371362 0.000015631 13 1 -0.000148057 -0.000174786 0.000027947 14 1 -0.000148050 -0.000174802 -0.000027921 15 1 -0.000031384 -0.000106874 0.000022784 16 1 -0.000031377 -0.000106888 -0.000022768 17 16 -0.003894534 -0.004967517 0.000000275 18 8 -0.001524404 -0.001753620 0.000000088 19 8 -0.001146180 -0.001981193 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004967517 RMS 0.001222629 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 = 0.000000072 at pt 69 Maximum DWI gradient std dev = 0.006533817 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 5.21204 # 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 1.362326 0.252164 -0.744270 2 6 0 1.362348 0.252250 0.744225 3 6 0 0.312187 1.041682 1.414862 4 6 0 -0.537965 1.832889 0.729595 5 6 0 -0.537974 1.832822 -0.729760 6 6 0 0.312164 1.041546 -1.414966 7 6 0 2.292266 -0.385381 -1.474357 8 6 0 2.292328 -0.385185 1.474357 9 1 0 0.288192 0.989082 2.504222 10 1 0 -1.277598 2.458859 1.228913 11 1 0 -1.277610 2.458750 -1.229128 12 1 0 0.288155 0.988846 -2.504321 13 1 0 3.098228 -0.963234 -1.044347 14 1 0 3.098295 -0.963063 1.044389 15 1 0 2.309267 -0.379090 -2.554223 16 1 0 2.309360 -0.378770 2.554222 17 16 0 -1.253363 -0.907698 0.000059 18 8 0 -2.567733 -0.395024 0.000008 19 8 0 -0.628593 -2.169341 0.000127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488495 0.000000 3 C 2.527445 1.475058 0.000000 4 C 2.877859 2.471806 1.348465 0.000000 5 C 2.471807 2.877857 2.438869 1.459355 0.000000 6 C 1.475058 2.527445 2.829827 2.438869 1.348465 7 C 1.343235 2.488659 3.782170 4.217622 3.672207 8 C 2.488659 1.343235 2.441403 3.672204 4.217618 9 H 3.499930 2.189594 1.090894 2.131631 3.442832 10 H 3.966378 3.474674 2.137845 1.090052 2.185262 11 H 3.474675 3.966376 3.395028 2.185262 1.090052 12 H 2.189594 3.499930 3.919613 3.442832 2.131630 13 H 2.140233 2.773025 4.222490 4.918036 4.597702 14 H 2.773025 2.140233 3.452340 4.597699 4.918031 15 H 2.138015 3.489269 4.664821 4.876786 4.040792 16 H 3.489269 2.138015 2.702689 4.040787 4.876781 17 S 2.956540 2.956552 2.872750 2.924865 2.924870 18 O 4.051933 4.051957 3.515662 3.100944 3.100933 19 O 3.222045 3.222053 3.632797 4.069175 4.069184 6 7 8 9 10 6 C 0.000000 7 C 2.441404 0.000000 8 C 3.782168 2.948715 0.000000 9 H 3.919612 4.662033 2.639278 0.000000 10 H 3.395028 5.304837 4.570908 2.497670 0.000000 11 H 2.137845 4.570911 5.304833 4.306920 2.458041 12 H 1.090894 2.639278 4.662033 5.008543 4.306919 13 H 3.452341 1.080925 2.706933 4.929521 6.002190 14 H 4.222489 2.706933 1.080925 3.720035 5.558061 15 H 2.702690 1.080017 4.028620 5.616449 5.935627 16 H 4.664819 4.028621 1.080018 2.441032 4.761812 17 S 2.872755 3.875332 3.875370 3.499286 3.583905 18 O 3.515636 5.078724 5.078779 4.042666 3.364417 19 O 3.632810 3.726665 3.726707 4.133597 4.832324 11 12 13 14 15 11 H 0.000000 12 H 2.497669 0.000000 13 H 5.558064 3.720034 0.000000 14 H 6.002185 4.929522 2.088736 0.000000 15 H 4.761816 2.441032 1.800947 3.730094 0.000000 16 H 5.935621 5.616449 3.730095 1.800947 5.108444 17 S 3.583917 3.499296 4.475512 4.475558 4.415440 18 O 3.364405 4.042630 5.789357 5.789411 5.505405 19 O 4.832340 4.133622 4.053988 4.054046 4.284942 16 17 18 19 16 H 0.000000 17 S 4.415485 0.000000 18 O 5.505480 1.410817 0.000000 19 O 4.284987 1.407864 2.628395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3207064 0.9364640 0.8316547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0694233868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000124 0.000095 0.000000 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594600084992E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.79D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.17D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=9.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.74D-07 Max=1.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.62D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.07D-09 Max=9.31D-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 0.001134823 0.001482519 -0.000040821 2 6 0.001134843 0.001482517 0.000040673 3 6 0.001805975 0.002434877 0.000070031 4 6 0.000313122 0.000574396 0.000029266 5 6 0.000313115 0.000574400 -0.000029367 6 6 0.001805967 0.002434844 -0.000070313 7 6 -0.000268019 -0.000530316 0.000189335 8 6 -0.000267964 -0.000530431 -0.000189239 9 1 0.000253082 0.000322025 -0.000017772 10 1 -0.000015186 -0.000008389 -0.000003699 11 1 -0.000015185 -0.000008386 0.000003698 12 1 0.000253084 0.000322020 0.000017736 13 1 -0.000130445 -0.000144510 0.000019732 14 1 -0.000130440 -0.000144525 -0.000019711 15 1 -0.000031982 -0.000087827 0.000018306 16 1 -0.000031973 -0.000087839 -0.000018294 17 16 -0.003524731 -0.004496813 0.000000254 18 8 -0.001447724 -0.001727280 0.000000086 19 8 -0.001150360 -0.001861280 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496813 RMS 0.001107739 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 = 0.000000073 at pt 69 Maximum DWI gradient std dev = 0.006640911 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 5.48635 # 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 1.368589 0.260964 -0.744223 2 6 0 1.368611 0.261049 0.744177 3 6 0 0.322809 1.055561 1.415260 4 6 0 -0.535961 1.836699 0.729598 5 6 0 -0.535969 1.836632 -0.729765 6 6 0 0.322787 1.055425 -1.415365 7 6 0 2.290975 -0.388372 -1.473602 8 6 0 2.291037 -0.388177 1.473602 9 1 0 0.305420 1.010682 2.505069 10 1 0 -1.278580 2.459221 1.228779 11 1 0 -1.278591 2.459112 -1.228993 12 1 0 0.305382 1.010446 -2.505170 13 1 0 3.090975 -0.973929 -1.042837 14 1 0 3.091043 -0.973758 1.042881 15 1 0 2.307148 -0.384954 -2.553469 16 1 0 2.307242 -0.384634 2.553469 17 16 0 -1.261115 -0.917574 0.000060 18 8 0 -2.574221 -0.402900 0.000009 19 8 0 -0.633885 -2.177662 0.000127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488399 0.000000 3 C 2.527529 1.474891 0.000000 4 C 2.877916 2.471898 1.348256 0.000000 5 C 2.471898 2.877914 2.438996 1.459363 0.000000 6 C 1.474891 2.527529 2.830624 2.438996 1.348256 7 C 1.343289 2.488181 3.782081 4.218601 3.673629 8 C 2.488181 1.343289 2.441660 3.673626 4.218598 9 H 3.500043 2.189307 1.090872 2.131319 3.443004 10 H 3.966431 3.474826 2.137635 1.090045 2.185173 11 H 3.474827 3.966429 3.395072 2.185173 1.090045 12 H 2.189307 3.500043 3.920728 3.443004 2.131319 13 H 2.140267 2.772206 4.221825 4.918925 4.599130 14 H 2.772206 2.140267 3.452524 4.599127 4.918921 15 H 2.138101 3.488931 4.665136 4.878272 4.042853 16 H 3.488931 2.138101 2.703268 4.042849 4.878268 17 S 2.976281 2.976293 2.899115 2.940084 2.940090 18 O 4.066982 4.067006 3.538761 3.114901 3.114890 19 O 3.242045 3.242053 3.656719 4.081276 4.081285 6 7 8 9 10 6 C 0.000000 7 C 2.441661 0.000000 8 C 3.782080 2.947204 0.000000 9 H 3.920728 4.661502 2.638826 0.000000 10 H 3.395072 5.305975 4.572721 2.497246 0.000000 11 H 2.137635 4.572724 5.305971 4.307002 2.457772 12 H 1.090872 2.638826 4.661502 5.010239 4.307001 13 H 3.452524 1.080942 2.704713 4.928046 6.003313 14 H 4.221824 2.704713 1.080942 3.719636 5.559991 15 H 2.703269 1.079994 4.027105 5.616362 5.937354 16 H 4.665134 4.027105 1.079994 2.440602 4.764497 17 S 2.899120 3.881890 3.881929 3.528070 3.593438 18 O 3.538735 5.083489 5.083545 4.070120 3.373469 19 O 3.656732 3.732055 3.732097 4.162039 4.840031 11 12 13 14 15 11 H 0.000000 12 H 2.497245 0.000000 13 H 5.559994 3.719635 0.000000 14 H 6.003308 4.928046 2.085718 0.000000 15 H 4.764501 2.440602 1.800913 3.727589 0.000000 16 H 5.937349 5.616362 3.727589 1.800913 5.106938 17 S 3.593450 3.528080 4.475656 4.475702 4.420033 18 O 3.373457 4.070083 5.788613 5.788668 5.508932 19 O 4.840047 4.162063 4.051090 4.051149 4.287695 16 17 18 19 16 H 0.000000 17 S 4.420078 0.000000 18 O 5.509008 1.410368 0.000000 19 O 4.287741 1.407565 2.629579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3146747 0.9324404 0.8260100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6801997118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000135 0.000129 0.000000 Rot= 1.000000 0.000000 0.000000 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648606842572E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.78D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.14D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=6.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=8.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.69D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.57D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.99D-09 Max=9.19D-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 0.001021818 0.001307387 -0.000038814 2 6 0.001021833 0.001307383 0.000038682 3 6 0.001592087 0.002131349 0.000046919 4 6 0.000394611 0.000612604 0.000023292 5 6 0.000394604 0.000612603 -0.000023390 6 6 0.001592080 0.002131322 -0.000047166 7 6 -0.000228014 -0.000394284 0.000145451 8 6 -0.000227967 -0.000394383 -0.000145377 9 1 0.000216724 0.000276614 -0.000018045 10 1 0.000000845 0.000006618 -0.000002849 11 1 0.000000844 0.000006618 0.000002845 12 1 0.000216725 0.000276611 0.000018014 13 1 -0.000112746 -0.000117033 0.000013221 14 1 -0.000112742 -0.000117045 -0.000013203 15 1 -0.000030053 -0.000069457 0.000014499 16 1 -0.000030047 -0.000069468 -0.000014488 17 16 -0.003198770 -0.004079676 0.000000241 18 8 -0.001370897 -0.001680630 0.000000080 19 8 -0.001140934 -0.001747132 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079676 RMS 0.001003816 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 = 0.000000073 at pt 69 Maximum DWI gradient std dev = 0.006601148 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 5.76064 # 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 1.374821 0.269583 -0.744179 2 6 0 1.374843 0.269668 0.744132 3 6 0 0.333193 1.069061 1.415557 4 6 0 -0.533193 1.841158 0.729592 5 6 0 -0.533201 1.841091 -0.729759 6 6 0 0.333170 1.068924 -1.415664 7 6 0 2.289820 -0.390813 -1.473008 8 6 0 2.289883 -0.390618 1.473009 9 1 0 0.321785 1.031266 2.505687 10 1 0 -1.278345 2.460710 1.228664 11 1 0 -1.278357 2.460601 -1.228879 12 1 0 0.321747 1.031029 -2.505791 13 1 0 3.084162 -0.983622 -1.041664 14 1 0 3.084230 -0.983453 1.041709 15 1 0 2.305019 -0.390035 -2.552875 16 1 0 2.305113 -0.389716 2.552876 17 16 0 -1.268961 -0.927560 0.000060 18 8 0 -2.581043 -0.411382 0.000009 19 8 0 -0.639697 -2.186352 0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488311 0.000000 3 C 2.527571 1.474746 0.000000 4 C 2.877910 2.471921 1.348075 0.000000 5 C 2.471921 2.877909 2.439068 1.459351 0.000000 6 C 1.474746 2.527570 2.831221 2.439068 1.348075 7 C 1.343331 2.487795 3.781987 4.219306 3.674679 8 C 2.487795 1.343331 2.441843 3.674676 4.219303 9 H 3.500097 2.189073 1.090845 2.131062 3.443099 10 H 3.966414 3.474888 2.137445 1.090032 2.185083 11 H 3.474888 3.966413 3.395073 2.185083 1.090032 12 H 2.189073 3.500097 3.921549 3.443099 2.131062 13 H 2.140296 2.771565 4.221288 4.919551 4.600175 14 H 2.771565 2.140296 3.452648 4.600173 4.919548 15 H 2.138164 3.488652 4.665353 4.879371 4.044400 16 H 3.488652 2.138164 2.703700 4.044397 4.879367 17 S 2.996102 2.996114 2.925239 2.956243 2.956249 18 O 4.082449 4.082473 3.562057 3.130482 3.130471 19 O 3.262498 3.262507 3.680716 4.094423 4.094432 6 7 8 9 10 6 C 0.000000 7 C 2.441844 0.000000 8 C 3.781986 2.946016 0.000000 9 H 3.921549 4.661060 2.638482 0.000000 10 H 3.395073 5.306790 4.574060 2.496901 0.000000 11 H 2.137445 4.574063 5.306787 4.307022 2.457543 12 H 1.090845 2.638482 4.661060 5.011478 4.307022 13 H 3.452649 1.080953 2.702982 4.926885 6.004106 14 H 4.221287 2.702982 1.080953 3.719331 5.561409 15 H 2.703701 1.079975 4.025912 5.616259 5.938627 16 H 4.665351 4.025913 1.079975 2.440289 4.766513 17 S 2.925243 3.888823 3.888862 3.556071 3.604155 18 O 3.562032 5.088763 5.088819 4.097080 3.384601 19 O 3.680728 3.738470 3.738512 4.189910 4.848955 11 12 13 14 15 11 H 0.000000 12 H 2.496901 0.000000 13 H 5.561411 3.719331 0.000000 14 H 6.004102 4.926886 2.083373 0.000000 15 H 4.766516 2.440288 1.800880 3.725634 0.000000 16 H 5.938623 5.616259 3.725635 1.800880 5.105751 17 S 3.604167 3.556081 4.476383 4.476430 4.424900 18 O 3.384589 4.097044 5.788531 5.788585 5.512828 19 O 4.848971 4.189934 4.049570 4.049629 4.291379 16 17 18 19 16 H 0.000000 17 S 4.424946 0.000000 18 O 5.512905 1.409965 0.000000 19 O 4.291425 1.407313 2.630465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087084 0.9281843 0.8202513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2824710134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000152 0.000169 0.000000 Rot= 1.000000 0.000000 0.000000 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697123519632E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.76D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.10D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.51D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=6.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.50D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.91D-09 Max=9.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000909720 0.001143537 -0.000035661 2 6 0.000909733 0.001143533 0.000035544 3 6 0.001397959 0.001854309 0.000030874 4 6 0.000459796 0.000648398 0.000017530 5 6 0.000459789 0.000648395 -0.000017626 6 6 0.001397952 0.001854284 -0.000031089 7 6 -0.000181222 -0.000272890 0.000110246 8 6 -0.000181185 -0.000272975 -0.000110190 9 1 0.000184250 0.000235368 -0.000016863 10 1 0.000014401 0.000020551 -0.000002117 11 1 0.000014401 0.000020551 0.000002112 12 1 0.000184250 0.000235365 0.000016836 13 1 -0.000095339 -0.000092636 0.000008333 14 1 -0.000095336 -0.000092647 -0.000008319 15 1 -0.000026230 -0.000052530 0.000011311 16 1 -0.000026225 -0.000052539 -0.000011302 17 16 -0.002912631 -0.003712204 0.000000228 18 8 -0.001293780 -0.001616850 0.000000073 19 8 -0.001120302 -0.001639021 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712204 RMS 0.000910756 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 = 0.000000072 at pt 69 Maximum DWI gradient std dev = 0.006382836 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27429 NET REACTION COORDINATE UP TO THIS POINT = 6.03493 # 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 1.380958 0.277950 -0.744139 2 6 0 1.380980 0.278035 0.744091 3 6 0 0.343283 1.082110 1.415772 4 6 0 -0.529639 1.846327 0.729578 5 6 0 -0.529648 1.846260 -0.729746 6 6 0 0.343260 1.081973 -1.415880 7 6 0 2.288881 -0.392651 -1.472553 8 6 0 2.288944 -0.392457 1.472554 9 1 0 0.337194 1.050685 2.506117 10 1 0 -1.276834 2.463453 1.228567 11 1 0 -1.276845 2.463344 -1.228782 12 1 0 0.337156 1.050448 -2.506222 13 1 0 3.077918 -0.992207 -1.040783 14 1 0 3.077986 -0.992038 1.040829 15 1 0 2.303041 -0.394226 -2.552418 16 1 0 2.303136 -0.393908 2.552420 17 16 0 -1.276920 -0.937680 0.000061 18 8 0 -2.588183 -0.420408 0.000009 19 8 0 -0.646016 -2.195414 0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488229 0.000000 3 C 2.527579 1.474621 0.000000 4 C 2.877852 2.471886 1.347919 0.000000 5 C 2.471886 2.877851 2.439094 1.459324 0.000000 6 C 1.474621 2.527578 2.831652 2.439095 1.347919 7 C 1.343360 2.487491 3.781890 4.219771 3.675404 8 C 2.487491 1.343360 2.441960 3.675402 4.219768 9 H 3.500103 2.188884 1.090815 2.130853 3.443132 10 H 3.966340 3.474874 2.137273 1.090015 2.184995 11 H 3.474874 3.966339 3.395039 2.184995 1.090015 12 H 2.188884 3.500103 3.922126 3.443132 2.130853 13 H 2.140320 2.771080 4.220862 4.919952 4.600889 14 H 2.771080 2.140320 3.452720 4.600887 4.919949 15 H 2.138208 3.488424 4.665485 4.880129 4.045496 16 H 3.488424 2.138208 2.704000 4.045494 4.880126 17 S 3.015941 3.015953 2.951075 2.973436 2.973442 18 O 4.098236 4.098260 3.585448 3.147691 3.147680 19 O 3.283304 3.283312 3.704715 4.108687 4.108696 6 7 8 9 10 6 C 0.000000 7 C 2.441960 0.000000 8 C 3.781889 2.945107 0.000000 9 H 3.922126 4.660699 2.638226 0.000000 10 H 3.395039 5.307325 4.574989 2.496624 0.000000 11 H 2.137273 4.574990 5.307323 4.306994 2.457349 12 H 1.090815 2.638226 4.660699 5.012339 4.306994 13 H 3.452720 1.080959 2.701674 4.926000 6.004615 14 H 4.220861 2.701674 1.080959 3.719103 5.562385 15 H 2.704001 1.079960 4.024998 5.616146 5.939502 16 H 4.665484 4.024998 1.079960 2.440065 4.767943 17 S 2.951079 3.896227 3.896266 3.583193 3.616204 18 O 3.585422 5.094602 5.094658 4.123411 3.397888 19 O 3.704728 3.745980 3.746022 4.217089 4.859221 11 12 13 14 15 11 H 0.000000 12 H 2.496623 0.000000 13 H 5.562386 3.719103 0.000000 14 H 6.004612 4.926000 2.081612 0.000000 15 H 4.767945 2.440065 1.800850 3.724158 0.000000 16 H 5.939499 5.616146 3.724158 1.800850 5.104838 17 S 3.616217 3.583204 4.477828 4.477875 4.430193 18 O 3.397876 4.123375 5.789206 5.789261 5.517214 19 O 4.859238 4.217112 4.049554 4.049613 4.296127 16 17 18 19 16 H 0.000000 17 S 4.430239 0.000000 18 O 5.517291 1.409604 0.000000 19 O 4.296174 1.407101 2.631095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3028281 0.9236823 0.8143765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8762340510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000174 0.000213 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740762032734E-02 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.75D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.04D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.61D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.61D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.44D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=9.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000802174 0.000994464 -0.000031587 2 6 0.000802184 0.000994460 0.000031484 3 6 0.001223842 0.001605504 0.000020188 4 6 0.000508702 0.000679218 0.000012150 5 6 0.000508694 0.000679212 -0.000012246 6 6 0.001223835 0.001605483 -0.000020374 7 6 -0.000131105 -0.000167923 0.000082689 8 6 -0.000131077 -0.000167995 -0.000082649 9 1 0.000155651 0.000198532 -0.000014658 10 1 0.000025477 0.000032924 -0.000001499 11 1 0.000025476 0.000032924 0.000001494 12 1 0.000155651 0.000198529 0.000014635 13 1 -0.000078687 -0.000071501 0.000004872 14 1 -0.000078685 -0.000071510 -0.000004861 15 1 -0.000021197 -0.000037551 0.000008681 16 1 -0.000021193 -0.000037558 -0.000008675 17 16 -0.002662173 -0.003390366 0.000000218 18 8 -0.001216625 -0.001539503 0.000000066 19 8 -0.001090944 -0.001537342 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390366 RMS 0.000828301 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 = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.005978957 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27428 NET REACTION COORDINATE UP TO THIS POINT = 6.30921 # 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 1.386941 0.286003 -0.744101 2 6 0 1.386964 0.286089 0.744052 3 6 0 0.353029 1.094643 1.415920 4 6 0 -0.525308 1.852242 0.729558 5 6 0 -0.525317 1.852175 -0.729727 6 6 0 0.353006 1.094507 -1.416030 7 6 0 2.288229 -0.393854 -1.472212 8 6 0 2.288293 -0.393660 1.472214 9 1 0 0.351568 1.068814 2.506395 10 1 0 -1.274028 2.467529 1.228486 11 1 0 -1.274039 2.467421 -1.228702 12 1 0 0.351530 1.068576 -2.506503 13 1 0 3.072358 -0.999604 -1.040142 14 1 0 3.072426 -0.999436 1.040190 15 1 0 2.301360 -0.397460 -2.552074 16 1 0 2.301455 -0.397143 2.552076 17 16 0 -1.285000 -0.947944 0.000062 18 8 0 -2.595607 -0.429889 0.000010 19 8 0 -0.652813 -2.204834 0.000129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488154 0.000000 3 C 2.527561 1.474513 0.000000 4 C 2.877755 2.471807 1.347785 0.000000 5 C 2.471807 2.877754 2.439087 1.459285 0.000000 6 C 1.474513 2.527561 2.831950 2.439087 1.347785 7 C 1.343381 2.487254 3.781790 4.220039 3.675863 8 C 2.487254 1.343381 2.442020 3.675862 4.220037 9 H 3.500074 2.188734 1.090782 2.130686 3.443119 10 H 3.966221 3.474800 2.137115 1.089995 2.184908 11 H 3.474800 3.966221 3.394980 2.184908 1.089995 12 H 2.188734 3.500074 3.922510 3.443119 2.130685 13 H 2.140340 2.770723 4.220529 4.920169 4.601333 14 H 2.770723 2.140340 3.452748 4.601331 4.920167 15 H 2.138235 3.488239 4.665549 4.880607 4.046221 16 H 3.488239 2.138235 2.704190 4.046219 4.880604 17 S 3.035734 3.035746 2.976568 2.991713 2.991718 18 O 4.114231 4.114255 3.608803 3.166466 3.166455 19 O 3.304353 3.304362 3.728637 4.124099 4.124108 6 7 8 9 10 6 C 0.000000 7 C 2.442020 0.000000 8 C 3.781789 2.944427 0.000000 9 H 3.922510 4.660405 2.638042 0.000000 10 H 3.394980 5.307632 4.575580 2.496401 0.000000 11 H 2.137115 4.575582 5.307630 4.306930 2.457187 12 H 1.090782 2.638042 4.660405 5.012898 4.306930 13 H 3.452748 1.080961 2.700715 4.925340 6.004894 14 H 4.220528 2.700715 1.080961 3.718936 5.563000 15 H 2.704190 1.079947 4.024311 5.616027 5.940050 16 H 4.665548 4.024312 1.079947 2.439913 4.768890 17 S 2.976573 3.904175 3.904214 3.609346 3.629684 18 O 3.608777 5.101039 5.101096 4.148966 3.413321 19 O 3.728649 3.754619 3.754662 4.243457 4.870909 11 12 13 14 15 11 H 0.000000 12 H 2.496401 0.000000 13 H 5.563001 3.718937 0.000000 14 H 6.004892 4.925341 2.080332 0.000000 15 H 4.768892 2.439913 1.800820 3.723074 0.000000 16 H 5.940047 5.616027 3.723074 1.800820 5.104150 17 S 3.629697 3.609356 4.480096 4.480144 4.436035 18 O 3.413309 4.148930 5.790710 5.790766 5.522180 19 O 4.870925 4.243480 4.051128 4.051187 4.302031 16 17 18 19 16 H 0.000000 17 S 4.436082 0.000000 18 O 5.522258 1.409281 0.000000 19 O 4.302078 1.406923 2.631517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2970587 0.9189311 0.8083923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4620939104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000201 0.000259 0.000000 Rot= 1.000000 0.000000 0.000000 0.000085 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) = -0.780133393579E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.99D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=6.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=8.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.57D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.36D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=9.13D-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 0.000702296 0.000862448 -0.000026942 2 6 0.000702305 0.000862443 0.000026853 3 6 0.001069832 0.001386335 0.000013362 4 6 0.000542239 0.000702724 0.000007427 5 6 0.000542231 0.000702718 -0.000007522 6 6 0.001069824 0.001386315 -0.000013523 7 6 -0.000081215 -0.000080105 0.000061552 8 6 -0.000081195 -0.000080166 -0.000061527 9 1 0.000130889 0.000166315 -0.000011889 10 1 0.000034179 0.000043321 -0.000001001 11 1 0.000034178 0.000043320 0.000000994 12 1 0.000130889 0.000166312 0.000011870 13 1 -0.000063257 -0.000053672 0.000002575 14 1 -0.000063255 -0.000053679 -0.000002567 15 1 -0.000015626 -0.000024795 0.000006547 16 1 -0.000015623 -0.000024802 -0.000006543 17 16 -0.002443290 -0.003109931 0.000000210 18 8 -0.001140044 -0.001452491 0.000000059 19 8 -0.001055357 -0.001442610 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109931 RMS 0.000755974 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 = 0.000000067 at pt 68 Maximum DWI gradient std dev = 0.005410836 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27427 NET REACTION COORDINATE UP TO THIS POINT = 6.58349 # 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 1.392724 0.293702 -0.744067 2 6 0 1.392746 0.293787 0.744018 3 6 0 0.362386 1.106613 1.416017 4 6 0 -0.520236 1.858901 0.729534 5 6 0 -0.520245 1.858833 -0.729704 6 6 0 0.362362 1.106476 -1.416128 7 6 0 2.287918 -0.394415 -1.471961 8 6 0 2.287981 -0.394222 1.471963 9 1 0 0.364858 1.085571 2.506560 10 1 0 -1.269964 2.472953 1.228418 11 1 0 -1.269975 2.472844 -1.228635 12 1 0 0.364820 1.085333 -2.506670 13 1 0 3.067564 -1.005778 -1.039688 14 1 0 3.067633 -1.005610 1.039737 15 1 0 2.300092 -0.399719 -2.551817 16 1 0 2.300187 -0.399403 2.551820 17 16 0 -1.293200 -0.958354 0.000062 18 8 0 -2.603265 -0.439719 0.000010 19 8 0 -0.660047 -2.214589 0.000129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488085 0.000000 3 C 2.527525 1.474419 0.000000 4 C 2.877632 2.471698 1.347670 0.000000 5 C 2.471698 2.877631 2.439055 1.459238 0.000000 6 C 1.474419 2.527525 2.832145 2.439055 1.347670 7 C 1.343394 2.487070 3.781690 4.220159 3.676119 8 C 2.487070 1.343394 2.442039 3.676118 4.220158 9 H 3.500021 2.188614 1.090749 2.130552 3.443073 10 H 3.966074 3.474685 2.136970 1.089971 2.184826 11 H 3.474685 3.966073 3.394904 2.184826 1.089971 12 H 2.188614 3.500021 3.922745 3.443073 2.130552 13 H 2.140357 2.770468 4.220269 4.920248 4.601572 14 H 2.770468 2.140357 3.452744 4.601571 4.920247 15 H 2.138249 3.488088 4.665560 4.880869 4.046660 16 H 3.488088 2.138249 2.704294 4.046658 4.880867 17 S 3.055415 3.055427 3.001663 3.011068 3.011073 18 O 4.130313 4.130337 3.631983 3.186670 3.186659 19 O 3.325541 3.325550 3.752398 4.140640 4.140649 6 7 8 9 10 6 C 0.000000 7 C 2.442040 0.000000 8 C 3.781689 2.943924 0.000000 9 H 3.922745 4.660166 2.637912 0.000000 10 H 3.394904 5.307765 4.575913 2.496221 0.000000 11 H 2.136970 4.575914 5.307764 4.306843 2.457054 12 H 1.090749 2.637912 4.660166 5.013230 4.306842 13 H 3.452744 1.080959 2.700026 4.924859 6.005000 14 H 4.220269 2.700026 1.080959 3.718817 5.563340 15 H 2.704295 1.079938 4.023802 5.615906 5.940347 16 H 4.665559 4.023803 1.079938 2.439814 4.769465 17 S 3.001667 3.912708 3.912748 3.634463 3.644622 18 O 3.631957 5.108074 5.108131 4.173614 3.430793 19 O 3.752410 3.764383 3.764426 4.268921 4.884030 11 12 13 14 15 11 H 0.000000 12 H 2.496220 0.000000 13 H 5.563341 3.718817 0.000000 14 H 6.004998 4.924859 2.079425 0.000000 15 H 4.769467 2.439814 1.800793 3.722296 0.000000 16 H 5.940345 5.615906 3.722296 1.800793 5.103637 17 S 3.644634 3.634473 4.483257 4.483305 4.442512 18 O 3.430781 4.173578 5.793073 5.793129 5.527778 19 O 4.884047 4.268944 4.054323 4.054382 4.309131 16 17 18 19 16 H 0.000000 17 S 4.442558 0.000000 18 O 5.527857 1.408990 0.000000 19 O 4.309178 1.406773 2.631779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2914270 0.9139387 0.8023142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0412427557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000230 0.000304 0.000000 Rot= 1.000000 0.000000 0.000000 0.000081 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) = -0.815825182275E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.93D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=8.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.29D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612482 0.000748505 -0.000022164 2 6 0.000612489 0.000748502 0.000022086 3 6 0.000935636 0.001197371 0.000009110 4 6 0.000562059 0.000717227 0.000003624 5 6 0.000562052 0.000717220 -0.000003717 6 6 0.000935627 0.001197353 -0.000009250 7 6 -0.000034738 -0.000009128 0.000045616 8 6 -0.000034723 -0.000009180 -0.000045602 9 1 0.000109848 0.000138803 -0.000009009 10 1 0.000040719 0.000051478 -0.000000629 11 1 0.000040718 0.000051477 0.000000622 12 1 0.000109848 0.000138801 0.000008993 13 1 -0.000049468 -0.000039040 0.000001158 14 1 -0.000049467 -0.000039046 -0.000001152 15 1 -0.000010102 -0.000014328 0.000004850 16 1 -0.000010099 -0.000014333 -0.000004847 17 16 -0.002251962 -0.002866530 0.000000203 18 8 -0.001064940 -0.001359866 0.000000051 19 8 -0.001015980 -0.001355288 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866530 RMS 0.000693051 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 = 0.000000063 at pt 68 Maximum DWI gradient std dev = 0.004736654 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27428 NET REACTION COORDINATE UP TO THIS POINT = 6.85776 # 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 1.398276 0.301027 -0.744036 2 6 0 1.398299 0.301112 0.743986 3 6 0 0.371329 1.117998 1.416075 4 6 0 -0.514492 1.866262 0.729508 5 6 0 -0.514501 1.866195 -0.729679 6 6 0 0.371306 1.117860 -1.416188 7 6 0 2.287976 -0.394358 -1.471775 8 6 0 2.288039 -0.394165 1.471778 9 1 0 0.377063 1.100940 2.506644 10 1 0 -1.264730 2.479668 1.228364 11 1 0 -1.264742 2.479558 -1.228582 12 1 0 0.377025 1.100702 -2.506755 13 1 0 3.063574 -1.010748 -1.039373 14 1 0 3.063643 -1.010581 1.039422 15 1 0 2.299310 -0.401034 -2.551626 16 1 0 2.299405 -0.400718 2.551628 17 16 0 -1.301505 -0.968900 0.000063 18 8 0 -2.611094 -0.449778 0.000011 19 8 0 -0.667670 -2.224646 0.000129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488022 0.000000 3 C 2.527478 1.474338 0.000000 4 C 2.877495 2.471572 1.347573 0.000000 5 C 2.471573 2.877494 2.439007 1.459187 0.000000 6 C 1.474338 2.527477 2.832263 2.439007 1.347573 7 C 1.343402 2.486926 3.781591 4.220175 3.676232 8 C 2.486926 1.343402 2.442031 3.676231 4.220174 9 H 3.499952 2.188518 1.090717 2.130446 3.443006 10 H 3.965910 3.474543 2.136837 1.089946 2.184749 11 H 3.474543 3.965909 3.394818 2.184749 1.089946 12 H 2.188518 3.499952 3.922873 3.443006 2.130446 13 H 2.140373 2.770287 4.220067 4.920232 4.601666 14 H 2.770287 2.140373 3.452719 4.601665 4.920231 15 H 2.138254 3.487963 4.665535 4.880979 4.046894 16 H 3.487963 2.138254 2.704340 4.046892 4.880977 17 S 3.074934 3.074946 3.026319 3.031439 3.031445 18 O 4.146367 4.146391 3.654861 3.208106 3.208095 19 O 3.346781 3.346790 3.775935 4.158243 4.158252 6 7 8 9 10 6 C 0.000000 7 C 2.442031 0.000000 8 C 3.781591 2.943553 0.000000 9 H 3.922873 4.659970 2.637824 0.000000 10 H 3.394818 5.307777 4.576061 2.496072 0.000000 11 H 2.136837 4.576062 5.307776 4.306742 2.456946 12 H 1.090717 2.637824 4.659970 5.013400 4.306742 13 H 3.452719 1.080954 2.699538 4.924511 6.004986 14 H 4.220067 2.699538 1.080954 3.718733 5.563484 15 H 2.704341 1.079930 4.023425 5.615786 5.940467 16 H 4.665535 4.023425 1.079930 2.439754 4.769771 17 S 3.026323 3.921834 3.921874 3.658521 3.660969 18 O 3.654835 5.115673 5.115730 4.197263 3.450101 19 O 3.775947 3.775222 3.775265 4.293438 4.898531 11 12 13 14 15 11 H 0.000000 12 H 2.496072 0.000000 13 H 5.563485 3.718733 0.000000 14 H 6.004985 4.924511 2.078795 0.000000 15 H 4.769772 2.439755 1.800766 3.721744 0.000000 16 H 5.940466 5.615786 3.721744 1.800766 5.103254 17 S 3.660981 3.658531 4.487326 4.487374 4.449658 18 O 3.450089 4.197227 5.796280 5.796336 5.534012 19 O 4.898547 4.293460 4.059101 4.059160 4.317405 16 17 18 19 16 H 0.000000 17 S 4.449705 0.000000 18 O 5.534091 1.408726 0.000000 19 O 4.317453 1.406643 2.631929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2859581 0.9087236 0.7961647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6153014338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000260 0.000347 0.000000 Rot= 1.000000 0.000000 0.000000 0.000076 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) = -0.848378325685E-02 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.69D-04 Max=2.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.86D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.43D-05 Max=2.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.30D-07 Max=7.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.50D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.22D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=9.06D-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 0.000534200 0.000652452 -0.000017668 2 6 0.000534203 0.000652448 0.000017597 3 6 0.000820501 0.001037969 0.000006428 4 6 0.000570282 0.000722035 0.000000899 5 6 0.000570275 0.000722026 -0.000000990 6 6 0.000820496 0.001037956 -0.000006549 7 6 0.000005912 0.000046214 0.000033791 8 6 0.000005924 0.000046172 -0.000033785 9 1 0.000092314 0.000115887 -0.000006392 10 1 0.000045357 0.000057321 -0.000000377 11 1 0.000045356 0.000057320 0.000000370 12 1 0.000092312 0.000115885 0.000006379 13 1 -0.000037622 -0.000027352 0.000000353 14 1 -0.000037621 -0.000027357 -0.000000348 15 1 -0.000005068 -0.000006042 0.000003539 16 1 -0.000005066 -0.000006046 -0.000003537 17 16 -0.002084388 -0.002655639 0.000000197 18 8 -0.000992327 -0.001265534 0.000000044 19 8 -0.000975041 -0.001275714 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655639 RMS 0.000638589 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 = 0.000000059 at pt 68 Maximum DWI gradient std dev = 0.004035811 at pt 35 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27429 NET REACTION COORDINATE UP TO THIS POINT = 7.13205 # 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 1.403589 0.307986 -0.744008 2 6 0 1.403611 0.308071 0.743957 3 6 0 0.379859 1.128806 1.416108 4 6 0 -0.508166 1.874251 0.729481 5 6 0 -0.508175 1.874184 -0.729653 6 6 0 0.379836 1.128669 -1.416221 7 6 0 2.288405 -0.393727 -1.471636 8 6 0 2.288468 -0.393534 1.471639 9 1 0 0.388231 1.114977 2.506675 10 1 0 -1.258462 2.487550 1.228322 11 1 0 -1.258474 2.487441 -1.228540 12 1 0 0.388193 1.114738 -2.506787 13 1 0 3.060377 -1.014587 -1.039154 14 1 0 3.060446 -1.014421 1.039204 15 1 0 2.299040 -0.401477 -2.551481 16 1 0 2.299136 -0.401161 2.551483 17 16 0 -1.309895 -0.979567 0.000064 18 8 0 -2.619028 -0.459951 0.000011 19 8 0 -0.675631 -2.234967 0.000130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487965 0.000000 3 C 2.527423 1.474266 0.000000 4 C 2.877353 2.471441 1.347491 0.000000 5 C 2.471441 2.877353 2.438950 1.459134 0.000000 6 C 1.474266 2.527423 2.832329 2.438950 1.347491 7 C 1.343407 2.486812 3.781497 4.220124 3.676250 8 C 2.486812 1.343407 2.442006 3.676249 4.220123 9 H 3.499875 2.188439 1.090687 2.130362 3.442928 10 H 3.965741 3.474388 2.136714 1.089919 2.184677 11 H 3.474388 3.965740 3.394729 2.184677 1.089919 12 H 2.188439 3.499875 3.922929 3.442928 2.130362 13 H 2.140388 2.770160 4.219908 4.920158 4.601668 14 H 2.770160 2.140388 3.452684 4.601668 4.920157 15 H 2.138253 3.487859 4.665488 4.880989 4.046992 16 H 3.487859 2.138253 2.704349 4.046991 4.880988 17 S 3.094258 3.094269 3.050522 3.052720 3.052726 18 O 4.162300 4.162324 3.677336 3.230537 3.230526 19 O 3.368013 3.368022 3.799214 4.176802 4.176811 6 7 8 9 10 6 C 0.000000 7 C 2.442007 0.000000 8 C 3.781497 2.943275 0.000000 9 H 3.922929 4.659807 2.637765 0.000000 10 H 3.394729 5.307711 4.576087 2.495946 0.000000 11 H 2.136714 4.576087 5.307710 4.306638 2.456862 12 H 1.090687 2.637766 4.659807 5.013462 4.306638 13 H 3.452684 1.080948 2.699191 4.924257 6.004897 14 H 4.219908 2.699191 1.080948 3.718674 5.563501 15 H 2.704349 1.079924 4.023141 5.615671 5.940472 16 H 4.665488 4.023141 1.079924 2.439721 4.769897 17 S 3.050526 3.931522 3.931562 3.681555 3.678609 18 O 3.677310 5.123771 5.123829 4.219878 3.470972 19 O 3.799225 3.787053 3.787096 4.317024 4.914298 11 12 13 14 15 11 H 0.000000 12 H 2.495945 0.000000 13 H 5.563501 3.718674 0.000000 14 H 6.004896 4.924258 2.078359 0.000000 15 H 4.769898 2.439721 1.800741 3.721352 0.000000 16 H 5.940471 5.615670 3.721352 1.800741 5.102964 17 S 3.678622 3.681565 4.492268 4.492316 4.457463 18 O 3.470960 4.219842 5.800270 5.800327 5.540841 19 O 4.914314 4.317046 4.065365 4.065425 4.326785 16 17 18 19 16 H 0.000000 17 S 4.457510 0.000000 18 O 5.540921 1.408486 0.000000 19 O 4.326833 1.406528 2.632010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2806726 0.9033108 0.7899694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1860642027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000288 0.000385 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.878269052271E-02 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.80D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.60D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.47D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.15D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=9.02D-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 0.000467879 0.000573094 -0.000013754 2 6 0.000467884 0.000573091 0.000013693 3 6 0.000723172 0.000906166 0.000004614 4 6 0.000569194 0.000717534 -0.000000762 5 6 0.000569189 0.000717528 0.000000673 6 6 0.000723163 0.000906150 -0.000004719 7 6 0.000039356 0.000087765 0.000025160 8 6 0.000039362 0.000087728 -0.000025161 9 1 0.000077979 0.000097261 -0.000004266 10 1 0.000048382 0.000060988 -0.000000230 11 1 0.000048381 0.000060987 0.000000222 12 1 0.000077979 0.000097259 0.000004254 13 1 -0.000027843 -0.000018243 -0.000000063 14 1 -0.000027843 -0.000018248 0.000000066 15 1 -0.000000805 0.000000281 0.000002559 16 1 -0.000000803 0.000000278 -0.000002558 17 16 -0.001937054 -0.002472742 0.000000192 18 8 -0.000923175 -0.001172924 0.000000038 19 8 -0.000934396 -0.001203953 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472742 RMS 0.000591511 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.003378782 at pt 35 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 7.40635 # 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 1.408671 0.314610 -0.743983 2 6 0 1.408693 0.314695 0.743931 3 6 0 0.387997 1.139081 1.416122 4 6 0 -0.501358 1.882773 0.729455 5 6 0 -0.501368 1.882705 -0.729627 6 6 0 0.387973 1.138943 -1.416237 7 6 0 2.289182 -0.392588 -1.471529 8 6 0 2.289246 -0.392396 1.471531 9 1 0 0.398457 1.127802 2.506672 10 1 0 -1.251321 2.496436 1.228289 11 1 0 -1.251333 2.496327 -1.228509 12 1 0 0.398419 1.127563 -2.506786 13 1 0 3.057916 -1.017410 -1.039001 14 1 0 3.057985 -1.017245 1.039052 15 1 0 2.299264 -0.401149 -2.551367 16 1 0 2.299360 -0.400834 2.551370 17 16 0 -1.318346 -0.990338 0.000065 18 8 0 -2.627008 -0.470138 0.000011 19 8 0 -0.683883 -2.245520 0.000130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487913 0.000000 3 C 2.527366 1.474203 0.000000 4 C 2.877215 2.471311 1.347421 0.000000 5 C 2.471311 2.877214 2.438890 1.459082 0.000000 6 C 1.474203 2.527366 2.832359 2.438890 1.347421 7 C 1.343411 2.486719 3.781408 4.220037 3.676214 8 C 2.486719 1.343411 2.441975 3.676213 4.220036 9 H 3.499796 2.188374 1.090659 2.130294 3.442847 10 H 3.965574 3.474230 2.136599 1.089891 2.184612 11 H 3.474230 3.965574 3.394641 2.184612 1.089891 12 H 2.188374 3.499796 3.922939 3.442847 2.130294 13 H 2.140403 2.770070 4.219781 4.920054 4.601617 14 H 2.770070 2.140403 3.452646 4.601617 4.920054 15 H 2.138248 3.487770 4.665428 4.880940 4.047007 16 H 3.487770 2.138248 2.704336 4.047006 4.880939 17 S 3.113377 3.113389 3.074288 3.074775 3.074781 18 O 4.178045 4.178070 3.699353 3.253715 3.253704 19 O 3.389211 3.389220 3.822235 4.196192 4.196201 6 7 8 9 10 6 C 0.000000 7 C 2.441975 0.000000 8 C 3.781408 2.943060 0.000000 9 H 3.922939 4.659669 2.637727 0.000000 10 H 3.394641 5.307602 4.576039 2.495835 0.000000 11 H 2.136599 4.576039 5.307601 4.306535 2.456798 12 H 1.090659 2.637727 4.659669 5.013459 4.306535 13 H 3.452646 1.080942 2.698939 4.924069 6.004768 14 H 4.219781 2.698938 1.080942 3.718633 5.563442 15 H 2.704337 1.079919 4.022920 5.615561 5.940408 16 H 4.665428 4.022920 1.079919 2.439704 4.769911 17 S 3.074293 3.941720 3.941760 3.703648 3.697380 18 O 3.699327 5.132288 5.132346 4.241486 3.493099 19 O 3.822246 3.799771 3.799814 4.339760 4.931177 11 12 13 14 15 11 H 0.000000 12 H 2.495834 0.000000 13 H 5.563442 3.718633 0.000000 14 H 6.004768 4.924070 2.078053 0.000000 15 H 4.769912 2.439705 1.800717 3.721067 0.000000 16 H 5.940408 5.615561 3.721067 1.800717 5.102737 17 S 3.697393 3.703659 4.498006 4.498054 4.465876 18 O 3.493087 4.241449 5.804948 5.805005 5.548193 19 O 4.931193 4.339781 4.072973 4.073033 4.337166 16 17 18 19 16 H 0.000000 17 S 4.465923 0.000000 18 O 5.548273 1.408263 0.000000 19 O 4.337214 1.406422 2.632056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755846 0.8977281 0.7837532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7552361431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000313 0.000418 0.000000 Rot= 1.000000 0.000000 0.000000 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.905900274620E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.73D-05 Max=1.00D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.38D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.13D-07 Max=7.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.44D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.08D-08 Max=4.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.43D-09 Max=8.97D-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 0.000413032 0.000508568 -0.000010584 2 6 0.000413036 0.000508566 0.000010530 3 6 0.000641969 0.000798916 0.000003260 4 6 0.000560987 0.000705012 -0.000001539 5 6 0.000560979 0.000705002 0.000001454 6 6 0.000641963 0.000798903 -0.000003353 7 6 0.000065245 0.000117705 0.000018958 8 6 0.000065249 0.000117675 -0.000018964 9 1 0.000066456 0.000082434 -0.000002698 10 1 0.000050069 0.000062772 -0.000000162 11 1 0.000050068 0.000062771 0.000000154 12 1 0.000066455 0.000082431 0.000002688 13 1 -0.000020080 -0.000011313 -0.000000250 14 1 -0.000020080 -0.000011317 0.000000252 15 1 0.000002585 0.000004935 0.000001855 16 1 0.000002585 0.000004932 -0.000001855 17 16 -0.001806822 -0.002313535 0.000000190 18 8 -0.000858251 -0.001084704 0.000000030 19 8 -0.000895444 -0.001139752 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313535 RMS 0.000550716 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 = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002808562 at pt 35 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 7.68066 # 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 1.413547 0.320943 -0.743960 2 6 0 1.413569 0.321028 0.743907 3 6 0 0.395784 1.148884 1.416126 4 6 0 -0.494171 1.891722 0.729429 5 6 0 -0.494180 1.891654 -0.729602 6 6 0 0.395761 1.148746 -1.416242 7 6 0 2.290271 -0.391014 -1.471443 8 6 0 2.290334 -0.390822 1.471445 9 1 0 0.407865 1.139578 2.506652 10 1 0 -1.243475 2.506138 1.228264 11 1 0 -1.243487 2.506029 -1.228485 12 1 0 0.407827 1.139338 -2.506767 13 1 0 3.056105 -1.019358 -1.038891 14 1 0 3.056174 -1.019193 1.038941 15 1 0 2.299933 -0.400169 -2.551276 16 1 0 2.300029 -0.399854 2.551278 17 16 0 -1.326835 -1.001197 0.000066 18 8 0 -2.634983 -0.480263 0.000011 19 8 0 -0.692389 -2.256276 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487867 0.000000 3 C 2.527310 1.474147 0.000000 4 C 2.877083 2.471186 1.347361 0.000000 5 C 2.471186 2.877083 2.438830 1.459031 0.000000 6 C 1.474147 2.527310 2.832367 2.438830 1.347361 7 C 1.343414 2.486641 3.781325 4.219933 3.676149 8 C 2.486641 1.343414 2.441941 3.676149 4.219933 9 H 3.499719 2.188317 1.090633 2.130238 3.442767 10 H 3.965414 3.474074 2.136493 1.089863 2.184553 11 H 3.474074 3.965414 3.394557 2.184554 1.089863 12 H 2.188317 3.499719 3.922923 3.442767 2.130238 13 H 2.140418 2.770004 4.219678 4.919939 4.601541 14 H 2.770005 2.140418 3.452608 4.601540 4.919938 15 H 2.138241 3.487692 4.665364 4.880861 4.046976 16 H 3.487692 2.138241 2.704313 4.046976 4.880860 17 S 3.132303 3.132315 3.097659 3.097464 3.097470 18 O 4.193568 4.193593 3.720893 3.277413 3.277402 19 O 3.410381 3.410390 3.845033 4.216285 4.216293 6 7 8 9 10 6 C 0.000000 7 C 2.441941 0.000000 8 C 3.781325 2.942888 0.000000 9 H 3.922923 4.659549 2.637701 0.000000 10 H 3.394557 5.307473 4.575951 2.495734 0.000000 11 H 2.136493 4.575951 5.307472 4.306437 2.456750 12 H 1.090633 2.637702 4.659549 5.013419 4.306437 13 H 3.452608 1.080934 2.698749 4.923926 6.004623 14 H 4.219678 2.698749 1.080934 3.718602 5.563343 15 H 2.704314 1.079915 4.022743 5.615458 5.940310 16 H 4.665364 4.022743 1.079915 2.439698 4.769862 17 S 3.097664 3.952356 3.952395 3.724926 3.717099 18 O 3.720867 5.141135 5.141193 4.262165 3.516175 19 O 3.845043 3.813265 3.813309 4.361769 4.949000 11 12 13 14 15 11 H 0.000000 12 H 2.495733 0.000000 13 H 5.563343 3.718603 0.000000 14 H 6.004623 4.923926 2.077832 0.000000 15 H 4.769862 2.439698 1.800694 3.720853 0.000000 16 H 5.940309 5.615458 3.720853 1.800694 5.102554 17 S 3.717112 3.724937 4.504434 4.504481 4.474821 18 O 3.516163 4.262128 5.810200 5.810257 5.555976 19 O 4.949015 4.361790 4.081757 4.081816 4.348425 16 17 18 19 16 H 0.000000 17 S 4.474868 0.000000 18 O 5.556057 1.408057 0.000000 19 O 4.348473 1.406323 2.632089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707016 0.8920023 0.7775377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.3242487343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000334 0.000444 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 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) = -0.931602876386E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.67D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.05D-07 Max=7.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.01D-08 Max=4.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.36D-09 Max=8.92D-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 0.000368461 0.000456658 -0.000008160 2 6 0.000368463 0.000456657 0.000008112 3 6 0.000574920 0.000712537 0.000002169 4 6 0.000547604 0.000686271 -0.000001693 5 6 0.000547600 0.000686264 0.000001610 6 6 0.000574910 0.000712523 -0.000002252 7 6 0.000084077 0.000138271 0.000014563 8 6 0.000084078 0.000138243 -0.000014575 9 1 0.000057322 0.000070822 -0.000001635 10 1 0.000050679 0.000063059 -0.000000146 11 1 0.000050678 0.000063057 0.000000138 12 1 0.000057320 0.000070820 0.000001627 13 1 -0.000014129 -0.000006149 -0.000000316 14 1 -0.000014130 -0.000006153 0.000000317 15 1 0.000005120 0.000008229 0.000001364 16 1 0.000005121 0.000008227 -0.000001364 17 16 -0.001690980 -0.002174087 0.000000187 18 8 -0.000798043 -0.001002662 0.000000024 19 8 -0.000859069 -0.001082588 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174087 RMS 0.000515178 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.002338040 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 7.95499 # 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 1.418249 0.327042 -0.743939 2 6 0 1.418272 0.327126 0.743885 3 6 0 0.403272 1.158291 1.416123 4 6 0 -0.486695 1.901000 0.729404 5 6 0 -0.486705 1.900932 -0.729579 6 6 0 0.403249 1.158153 -1.416240 7 6 0 2.291622 -0.389079 -1.471371 8 6 0 2.291686 -0.388888 1.471372 9 1 0 0.416595 1.150485 2.506622 10 1 0 -1.235085 2.516475 1.228246 11 1 0 -1.235097 2.516365 -1.228469 12 1 0 0.416556 1.150245 -2.506739 13 1 0 3.054842 -1.020575 -1.038807 14 1 0 3.054911 -1.020411 1.038858 15 1 0 2.300981 -0.398654 -2.551199 16 1 0 2.301077 -0.398340 2.551201 17 16 0 -1.335342 -1.012130 0.000067 18 8 0 -2.642913 -0.490272 0.000012 19 8 0 -0.701121 -2.267216 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487824 0.000000 3 C 2.527255 1.474097 0.000000 4 C 2.876960 2.471070 1.347309 0.000000 5 C 2.471070 2.876960 2.438772 1.458983 0.000000 6 C 1.474097 2.527255 2.832363 2.438772 1.347309 7 C 1.343416 2.486574 3.781248 4.219825 3.676072 8 C 2.486574 1.343416 2.441909 3.676072 4.219824 9 H 3.499645 2.188268 1.090609 2.130190 3.442690 10 H 3.965263 3.473925 2.136393 1.089835 2.184501 11 H 3.473925 3.965263 3.394478 2.184501 1.089835 12 H 2.188268 3.499645 3.922892 3.442690 2.130190 13 H 2.140433 2.769956 4.219593 4.919823 4.601454 14 H 2.769956 2.140433 3.452573 4.601454 4.919823 15 H 2.138232 3.487623 4.665299 4.880769 4.046923 16 H 3.487623 2.138232 2.704287 4.046923 4.880768 17 S 3.151062 3.151073 3.120693 3.120651 3.120657 18 O 4.208860 4.208885 3.741975 3.301435 3.301423 19 O 3.431551 3.431560 3.867663 4.236961 4.236969 6 7 8 9 10 6 C 0.000000 7 C 2.441910 0.000000 8 C 3.781248 2.942743 0.000000 9 H 3.922892 4.659443 2.637684 0.000000 10 H 3.394478 5.307338 4.575845 2.495640 0.000000 11 H 2.136393 4.575845 5.307338 4.306346 2.456715 12 H 1.090609 2.637684 4.659443 5.013361 4.306346 13 H 3.452573 1.080927 2.698600 4.923812 6.004476 14 H 4.219593 2.698599 1.080927 3.718579 5.563227 15 H 2.704287 1.079911 4.022594 5.615362 5.940197 16 H 4.665299 4.022594 1.079911 2.439696 4.769779 17 S 3.120697 3.963356 3.963395 3.745531 3.737583 18 O 3.741948 5.150228 5.150286 4.282028 3.539925 19 O 3.867673 3.827430 3.827474 4.383202 4.967603 11 12 13 14 15 11 H 0.000000 12 H 2.495640 0.000000 13 H 5.563227 3.718580 0.000000 14 H 6.004476 4.923812 2.077666 0.000000 15 H 4.769780 2.439697 1.800672 3.720686 0.000000 16 H 5.940197 5.615362 3.720686 1.800672 5.102400 17 S 3.737596 3.745542 4.511435 4.511483 4.484211 18 O 3.539912 4.281991 5.815907 5.815965 5.564095 19 O 4.967618 4.383222 4.091547 4.091607 4.360438 16 17 18 19 16 H 0.000000 17 S 4.484258 0.000000 18 O 5.564176 1.407863 0.000000 19 O 4.360487 1.406228 2.632126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2660253 0.8861571 0.7713395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8941873473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000351 0.000466 0.000000 Rot= 1.000000 0.000000 0.000000 0.000058 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) = -0.955643994740E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.34D-05 Max=2.30D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.97D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.95D-08 Max=4.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.28D-09 Max=8.85D-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 0.000332599 0.000415086 -0.000006385 2 6 0.000332603 0.000415084 0.000006341 3 6 0.000519886 0.000643209 0.000001267 4 6 0.000530711 0.000663247 -0.000001484 5 6 0.000530703 0.000663238 0.000001405 6 6 0.000519878 0.000643195 -0.000001342 7 6 0.000096857 0.000151555 0.000011475 8 6 0.000096857 0.000151531 -0.000011488 9 1 0.000050149 0.000061820 -0.000000964 10 1 0.000050454 0.000062248 -0.000000158 11 1 0.000050454 0.000062247 0.000000150 12 1 0.000050148 0.000061817 0.000000957 13 1 -0.000009703 -0.000002376 -0.000000325 14 1 -0.000009703 -0.000002378 0.000000326 15 1 0.000006904 0.000010460 0.000001030 16 1 0.000006904 0.000010457 -0.000001031 17 16 -0.001587258 -0.002050955 0.000000185 18 8 -0.000742749 -0.000927751 0.000000017 19 8 -0.000825694 -0.001031735 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050955 RMS 0.000483997 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 = 0.000000039 at pt 45 Maximum DWI gradient std dev = 0.001962231 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27434 NET REACTION COORDINATE UP TO THIS POINT = 8.22933 # 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 1.422813 0.332958 -0.743920 2 6 0 1.422835 0.333043 0.743866 3 6 0 0.410515 1.167378 1.416117 4 6 0 -0.479010 1.910519 0.729381 5 6 0 -0.479020 1.910451 -0.729557 6 6 0 0.410491 1.167240 -1.416235 7 6 0 2.293189 -0.386851 -1.471308 8 6 0 2.293252 -0.386660 1.471309 9 1 0 0.424779 1.160699 2.506589 10 1 0 -1.226292 2.527281 1.228233 11 1 0 -1.226304 2.527171 -1.228457 12 1 0 0.424741 1.160458 -2.506707 13 1 0 3.054024 -1.021203 -1.038742 14 1 0 3.054093 -1.021039 1.038793 15 1 0 2.302337 -0.396714 -2.551131 16 1 0 2.302433 -0.396400 2.551134 17 16 0 -1.343849 -1.023125 0.000068 18 8 0 -2.650773 -0.500136 0.000012 19 8 0 -0.710060 -2.278326 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487786 0.000000 3 C 2.527204 1.474051 0.000000 4 C 2.876846 2.470963 1.347264 0.000000 5 C 2.470963 2.876846 2.438718 1.458938 0.000000 6 C 1.474051 2.527204 2.832352 2.438718 1.347264 7 C 1.343418 2.486515 3.781178 4.219719 3.675994 8 C 2.486515 1.343418 2.441880 3.675993 4.219718 9 H 3.499576 2.188224 1.090586 2.130149 3.442619 10 H 3.965123 3.473783 2.136299 1.089807 2.184454 11 H 3.473783 3.965122 3.394405 2.184454 1.089807 12 H 2.188224 3.499576 3.922855 3.442619 2.130149 13 H 2.140449 2.769919 4.219521 4.919714 4.601368 14 H 2.769919 2.140449 3.452542 4.601368 4.919714 15 H 2.138223 3.487560 4.665236 4.880674 4.046861 16 H 3.487560 2.138223 2.704259 4.046861 4.880673 17 S 3.169684 3.169696 3.143452 3.144218 3.144224 18 O 4.223930 4.223954 3.762637 3.325626 3.325614 19 O 3.452762 3.452772 3.890190 4.258123 4.258130 6 7 8 9 10 6 C 0.000000 7 C 2.441880 0.000000 8 C 3.781178 2.942617 0.000000 9 H 3.922855 4.659348 2.637672 0.000000 10 H 3.394405 5.307205 4.575733 2.495551 0.000000 11 H 2.136299 4.575733 5.307205 4.306262 2.456690 12 H 1.090586 2.637673 4.659348 5.013296 4.306262 13 H 3.452542 1.080919 2.698477 4.923718 6.004333 14 H 4.219521 2.698477 1.080919 3.718561 5.563107 15 H 2.704259 1.079907 4.022464 5.615273 5.940081 16 H 4.665236 4.022464 1.079907 2.439697 4.769683 17 S 3.143457 3.974649 3.974688 3.765605 3.758669 18 O 3.762610 5.159493 5.159552 4.301200 3.564117 19 O 3.890199 3.842176 3.842220 4.404212 4.986842 11 12 13 14 15 11 H 0.000000 12 H 2.495551 0.000000 13 H 5.563107 3.718561 0.000000 14 H 6.004333 4.923718 2.077536 0.000000 15 H 4.769683 2.439698 1.800650 3.720548 0.000000 16 H 5.940081 5.615273 3.720548 1.800650 5.102265 17 S 3.758682 3.765616 4.518896 4.518944 4.493960 18 O 3.564104 4.301162 5.821961 5.822019 5.572461 19 O 4.986856 4.404231 4.102189 4.102249 4.373093 16 17 18 19 16 H 0.000000 17 S 4.494007 0.000000 18 O 5.572543 1.407682 0.000000 19 O 4.373143 1.406136 2.632171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2615533 0.8802122 0.7651707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4658100607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000365 0.000482 0.000000 Rot= 1.000000 0.000000 0.000000 0.000055 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) = -0.978238180136E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.32D-05 Max=2.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.90D-07 Max=7.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.37D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.90D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.21D-09 Max=8.79D-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 0.000303792 0.000381718 -0.000005126 2 6 0.000303794 0.000381718 0.000005086 3 6 0.000474759 0.000587362 0.000000529 4 6 0.000511656 0.000637696 -0.000001121 5 6 0.000511650 0.000637685 0.000001045 6 6 0.000474750 0.000587350 -0.000000597 7 6 0.000104798 0.000159383 0.000009305 8 6 0.000104797 0.000159361 -0.000009321 9 1 0.000044537 0.000054858 -0.000000564 10 1 0.000049614 0.000060693 -0.000000180 11 1 0.000049613 0.000060692 0.000000173 12 1 0.000044536 0.000054857 0.000000558 13 1 -0.000006490 0.000000334 -0.000000312 14 1 -0.000006491 0.000000332 0.000000313 15 1 0.000008077 0.000011889 0.000000807 16 1 0.000008077 0.000011888 -0.000000808 17 16 -0.001493772 -0.001941232 0.000000185 18 8 -0.000692318 -0.000860225 0.000000012 19 8 -0.000795380 -0.000986360 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941232 RMS 0.000456416 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 = 0.000000034 at pt 45 Maximum DWI gradient std dev = 0.001670807 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 8.50367 # 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 1.427271 0.338742 -0.743903 2 6 0 1.427293 0.338827 0.743849 3 6 0 0.417563 1.176213 1.416109 4 6 0 -0.471179 1.920205 0.729360 5 6 0 -0.471188 1.920137 -0.729537 6 6 0 0.417539 1.176075 -1.416228 7 6 0 2.294925 -0.384389 -1.471251 8 6 0 2.294989 -0.384198 1.471253 9 1 0 0.432541 1.170377 2.506556 10 1 0 -1.217211 2.538420 1.228225 11 1 0 -1.217223 2.538310 -1.228450 12 1 0 0.432502 1.170136 -2.506675 13 1 0 3.053560 -1.021360 -1.038689 14 1 0 3.053628 -1.021197 1.038740 15 1 0 2.303936 -0.394440 -2.551071 16 1 0 2.304032 -0.394126 2.551074 17 16 0 -1.352343 -1.034171 0.000069 18 8 0 -2.658546 -0.509840 0.000012 19 8 0 -0.719197 -2.289597 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487752 0.000000 3 C 2.527157 1.474010 0.000000 4 C 2.876742 2.470863 1.347223 0.000000 5 C 2.470863 2.876741 2.438667 1.458897 0.000000 6 C 1.474010 2.527157 2.832337 2.438667 1.347223 7 C 1.343420 2.486462 3.781113 4.219618 3.675917 8 C 2.486462 1.343420 2.441854 3.675917 4.219618 9 H 3.499513 2.188184 1.090565 2.130112 3.442552 10 H 3.964992 3.473649 2.136210 1.089780 2.184412 11 H 3.473649 3.964991 3.394337 2.184412 1.089780 12 H 2.188184 3.499513 3.922817 3.442552 2.130112 13 H 2.140465 2.769890 4.219460 4.919612 4.601286 14 H 2.769890 2.140465 3.452515 4.601286 4.919612 15 H 2.138213 3.487503 4.665176 4.880581 4.046797 16 H 3.487503 2.138213 2.704233 4.046797 4.880581 17 S 3.188203 3.188214 3.165996 3.168068 3.168074 18 O 4.238797 4.238822 3.782929 3.349872 3.349860 19 O 3.474057 3.474068 3.912679 4.279687 4.279695 6 7 8 9 10 6 C 0.000000 7 C 2.441854 0.000000 8 C 3.781113 2.942504 0.000000 9 H 3.922817 4.659262 2.637664 0.000000 10 H 3.394337 5.307079 4.575621 2.495466 0.000000 11 H 2.136210 4.575621 5.307079 4.306185 2.456674 12 H 1.090565 2.637664 4.659262 5.013231 4.306185 13 H 3.452515 1.080911 2.698372 4.923638 6.004200 14 H 4.219460 2.698372 1.080911 3.718546 5.562989 15 H 2.704233 1.079904 4.022347 5.615190 5.939968 16 H 4.665176 4.022347 1.079904 2.439699 4.769582 17 S 3.166001 3.986172 3.986211 3.785277 3.780217 18 O 3.782901 5.168871 5.168930 4.319804 3.588571 19 O 3.912687 3.857424 3.857468 4.424939 5.006594 11 12 13 14 15 11 H 0.000000 12 H 2.495466 0.000000 13 H 5.562989 3.718546 0.000000 14 H 6.004200 4.923638 2.077429 0.000000 15 H 4.769582 2.439700 1.800629 3.720431 0.000000 16 H 5.939968 5.615190 3.720431 1.800629 5.102145 17 S 3.780230 3.785288 4.526716 4.526763 4.503992 18 O 3.588558 4.319765 5.828267 5.828325 5.581000 19 O 5.006608 4.424957 4.113546 4.113606 4.386295 16 17 18 19 16 H 0.000000 17 S 4.504038 0.000000 18 O 5.581082 1.407512 0.000000 19 O 4.386346 1.406047 2.632225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572809 0.8741837 0.7590399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0396139394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000375 0.000494 0.000000 Rot= 1.000000 0.000000 0.000000 0.000052 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) = -0.999558247707E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.57D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.83D-07 Max=7.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.86D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.13D-09 Max=8.73D-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 0.000280501 0.000354686 -0.000004251 2 6 0.000280504 0.000354682 0.000004212 3 6 0.000437564 0.000541911 -0.000000056 4 6 0.000491504 0.000611017 -0.000000732 5 6 0.000491497 0.000611008 0.000000660 6 6 0.000437556 0.000541898 -0.000000006 7 6 0.000109089 0.000163266 0.000007769 8 6 0.000109088 0.000163248 -0.000007785 9 1 0.000040131 0.000049446 -0.000000337 10 1 0.000048350 0.000058684 -0.000000204 11 1 0.000048348 0.000058682 0.000000197 12 1 0.000040130 0.000049444 0.000000331 13 1 -0.000004201 0.000002253 -0.000000294 14 1 -0.000004201 0.000002251 0.000000294 15 1 0.000008784 0.000012736 0.000000656 16 1 0.000008783 0.000012734 -0.000000658 17 16 -0.001408967 -0.001842504 0.000000184 18 8 -0.000646516 -0.000799838 0.000000007 19 8 -0.000767943 -0.000945605 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842504 RMS 0.000431808 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 = 0.000000029 at pt 45 Maximum DWI gradient std dev = 0.001453321 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 8.77802 # 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 1.431651 0.344433 -0.743888 2 6 0 1.431674 0.344518 0.743833 3 6 0 0.424459 1.184855 1.416101 4 6 0 -0.463249 1.930004 0.729340 5 6 0 -0.463259 1.929936 -0.729519 6 6 0 0.424435 1.184717 -1.416221 7 6 0 2.296795 -0.381739 -1.471200 8 6 0 2.296859 -0.381549 1.471201 9 1 0 0.439979 1.179650 2.506524 10 1 0 -1.207934 2.549785 1.228219 11 1 0 -1.207947 2.549674 -1.228445 12 1 0 0.439940 1.179409 -2.506644 13 1 0 3.053369 -1.021148 -1.038644 14 1 0 3.053437 -1.020986 1.038695 15 1 0 2.305720 -0.391909 -2.551016 16 1 0 2.305816 -0.391596 2.551018 17 16 0 -1.360811 -1.045259 0.000070 18 8 0 -2.666222 -0.519383 0.000012 19 8 0 -0.728523 -2.301022 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487720 0.000000 3 C 2.527113 1.473972 0.000000 4 C 2.876645 2.470772 1.347187 0.000000 5 C 2.470771 2.876645 2.438621 1.458859 0.000000 6 C 1.473972 2.527113 2.832322 2.438621 1.347187 7 C 1.343422 2.486414 3.781054 4.219524 3.675845 8 C 2.486414 1.343422 2.441831 3.675845 4.219524 9 H 3.499454 2.188147 1.090546 2.130079 3.442490 10 H 3.964870 3.473523 2.136127 1.089753 2.184374 11 H 3.473523 3.964870 3.394275 2.184374 1.089753 12 H 2.188147 3.499454 3.922779 3.442490 2.130078 13 H 2.140481 2.769866 4.219406 4.919519 4.601209 14 H 2.769866 2.140481 3.452492 4.601209 4.919519 15 H 2.138202 3.487450 4.665120 4.880493 4.046735 16 H 3.487450 2.138202 2.704208 4.046735 4.880493 17 S 3.206644 3.206655 3.188377 3.192122 3.192129 18 O 4.253484 4.253510 3.802899 3.374093 3.374081 19 O 3.495476 3.495486 3.935185 4.301593 4.301600 6 7 8 9 10 6 C 0.000000 7 C 2.441832 0.000000 8 C 3.781054 2.942401 0.000000 9 H 3.922779 4.659184 2.637658 0.000000 10 H 3.394275 5.306960 4.575514 2.495385 0.000000 11 H 2.136127 4.575514 5.306960 4.306114 2.456665 12 H 1.090546 2.637658 4.659183 5.013168 4.306114 13 H 3.452492 1.080903 2.698280 4.923569 6.004076 14 H 4.219407 2.698280 1.080903 3.718533 5.562877 15 H 2.704208 1.079901 4.022240 5.615114 5.939861 16 H 4.665120 4.022240 1.079901 2.439701 4.769482 17 S 3.188382 3.997872 3.997911 3.804652 3.802113 18 O 3.802872 5.178315 5.178375 4.337949 3.613155 19 O 3.935193 3.873114 3.873159 4.445501 5.026764 11 12 13 14 15 11 H 0.000000 12 H 2.495385 0.000000 13 H 5.562877 3.718533 0.000000 14 H 6.004076 4.923569 2.077339 0.000000 15 H 4.769482 2.439702 1.800609 3.720329 0.000000 16 H 5.939861 5.615114 3.720329 1.800609 5.102035 17 S 3.802126 3.804664 4.534809 4.534856 4.514240 18 O 3.613141 4.337910 5.834748 5.834807 5.589651 19 O 5.026778 4.445518 4.125510 4.125570 4.399966 16 17 18 19 16 H 0.000000 17 S 4.514285 0.000000 18 O 5.589734 1.407353 0.000000 19 O 4.400017 1.405962 2.632283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2532024 0.8680845 0.7529524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6159103085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000382 0.000503 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 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) = -0.101974423812E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=9.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=7.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.83D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.06D-09 Max=8.66D-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 0.000261410 0.000332429 -0.000003644 2 6 0.000261411 0.000332428 0.000003608 3 6 0.000406575 0.000504319 -0.000000513 4 6 0.000471034 0.000584230 -0.000000384 5 6 0.000471029 0.000584221 0.000000315 6 6 0.000406567 0.000504306 0.000000455 7 6 0.000110767 0.000164393 0.000006664 8 6 0.000110766 0.000164377 -0.000006680 9 1 0.000036637 0.000045182 -0.000000211 10 1 0.000046816 0.000056430 -0.000000224 11 1 0.000046816 0.000056429 0.000000217 12 1 0.000036635 0.000045180 0.000000206 13 1 -0.000002587 0.000003598 -0.000000278 14 1 -0.000002588 0.000003596 0.000000277 15 1 0.000009151 0.000013174 0.000000554 16 1 0.000009152 0.000013172 -0.000000555 17 16 -0.001331572 -0.001752802 0.000000185 18 8 -0.000604980 -0.000746019 0.000000002 19 8 -0.000743038 -0.000908645 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752802 RMS 0.000409660 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 = 0.000000024 at pt 45 Maximum DWI gradient std dev = 0.001298421 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 9.05238 # 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 1.435977 0.350064 -0.743874 2 6 0 1.436000 0.350149 0.743818 3 6 0 0.431238 1.193351 1.416093 4 6 0 -0.455259 1.939873 0.729322 5 6 0 -0.455268 1.939804 -0.729502 6 6 0 0.431214 1.193213 -1.416215 7 6 0 2.298768 -0.378940 -1.471152 8 6 0 2.298832 -0.378750 1.471153 9 1 0 0.447175 1.188621 2.506494 10 1 0 -1.198528 2.561292 1.228216 11 1 0 -1.198541 2.561182 -1.228444 12 1 0 0.447136 1.188380 -2.506615 13 1 0 3.053389 -1.020645 -1.038605 14 1 0 3.053457 -1.020483 1.038656 15 1 0 2.307644 -0.389179 -2.550965 16 1 0 2.307741 -0.388866 2.550967 17 16 0 -1.369247 -1.056381 0.000071 18 8 0 -2.673798 -0.528770 0.000012 19 8 0 -0.738035 -2.312596 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487692 0.000000 3 C 2.527072 1.473937 0.000000 4 C 2.876556 2.470686 1.347154 0.000000 5 C 2.470686 2.876556 2.438578 1.458824 0.000000 6 C 1.473937 2.527072 2.832308 2.438578 1.347154 7 C 1.343424 2.486369 3.780999 4.219436 3.675777 8 C 2.486369 1.343424 2.441811 3.675777 4.219436 9 H 3.499400 2.188113 1.090527 2.130048 3.442434 10 H 3.964756 3.473404 2.136048 1.089728 2.184340 11 H 3.473404 3.964756 3.394218 2.184340 1.089728 12 H 2.188113 3.499400 3.922744 3.442434 2.130048 13 H 2.140498 2.769847 4.219360 4.919435 4.601139 14 H 2.769847 2.140498 3.452471 4.601139 4.919435 15 H 2.138192 3.487401 4.665068 4.880410 4.046675 16 H 3.487401 2.138192 2.704185 4.046675 4.880410 17 S 3.225030 3.225041 3.210632 3.216320 3.216327 18 O 4.268017 4.268042 3.822596 3.398236 3.398224 19 O 3.517048 3.517059 3.957753 4.323791 4.323798 6 7 8 9 10 6 C 0.000000 7 C 2.441811 0.000000 8 C 3.780999 2.942305 0.000000 9 H 3.922744 4.659111 2.637654 0.000000 10 H 3.394218 5.306848 4.575412 2.495308 0.000000 11 H 2.136047 4.575412 5.306848 4.306050 2.456660 12 H 1.090527 2.637654 4.659111 5.013109 4.306050 13 H 3.452471 1.080895 2.698197 4.923508 6.003962 14 H 4.219360 2.698197 1.080895 3.718521 5.562772 15 H 2.704185 1.079898 4.022141 5.615042 5.939760 16 H 4.665068 4.022141 1.079898 2.439703 4.769385 17 S 3.210638 4.009708 4.009746 3.823817 3.824270 18 O 3.822568 5.187792 5.187852 4.355727 3.637773 19 O 3.957761 3.889199 3.889245 4.465993 5.047280 11 12 13 14 15 11 H 0.000000 12 H 2.495308 0.000000 13 H 5.562772 3.718522 0.000000 14 H 6.003962 4.923509 2.077261 0.000000 15 H 4.769385 2.439703 1.800588 3.720237 0.000000 16 H 5.939760 5.615042 3.720237 1.800588 5.101933 17 S 3.824284 3.823829 4.543108 4.543155 4.524652 18 O 3.637759 4.355687 5.841347 5.841405 5.598369 19 O 5.047293 4.466009 4.137995 4.138055 4.414044 16 17 18 19 16 H 0.000000 17 S 4.524697 0.000000 18 O 5.598453 1.407205 0.000000 19 O 4.414096 1.405882 2.632340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2493115 0.8619251 0.7469118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1948885673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000387 0.000510 0.000000 Rot= 1.000000 0.000000 0.000000 0.000047 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) = -0.103891022371E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.38D-05 Max=9.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.70D-07 Max=6.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.80D-08 Max=4.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=8.60D-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 0.000245459 0.000313713 -0.000003227 2 6 0.000245461 0.000313712 0.000003191 3 6 0.000380351 0.000472601 -0.000000855 4 6 0.000450785 0.000557981 -0.000000105 5 6 0.000450781 0.000557974 0.000000039 6 6 0.000380342 0.000472588 0.000000801 7 6 0.000110661 0.000163659 0.000005851 8 6 0.000110660 0.000163645 -0.000005868 9 1 0.000033816 0.000041753 -0.000000144 10 1 0.000045135 0.000054079 -0.000000238 11 1 0.000045133 0.000054077 0.000000232 12 1 0.000033814 0.000041751 0.000000139 13 1 -0.000001455 0.000004537 -0.000000265 14 1 -0.000001455 0.000004536 0.000000265 15 1 0.000009286 0.000013334 0.000000480 16 1 0.000009286 0.000013333 -0.000000482 17 16 -0.001260512 -0.001670511 0.000000187 18 8 -0.000567286 -0.000698034 -0.000000003 19 8 -0.000720263 -0.000874725 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670511 RMS 0.000389542 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 = 0.000000020 at pt 45 Maximum DWI gradient std dev = 0.001201884 at pt 35 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 9.32674 # 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 1.440265 0.355657 -0.743861 2 6 0 1.440288 0.355742 0.743805 3 6 0 0.437927 1.201736 1.416086 4 6 0 -0.447232 1.949780 0.729306 5 6 0 -0.447242 1.949712 -0.729486 6 6 0 0.437903 1.201597 -1.416209 7 6 0 2.300821 -0.376019 -1.471107 8 6 0 2.300885 -0.375829 1.471108 9 1 0 0.454189 1.197367 2.506466 10 1 0 -1.189044 2.572885 1.228215 11 1 0 -1.189057 2.572774 -1.228444 12 1 0 0.454149 1.197125 -2.506588 13 1 0 3.053572 -1.019911 -1.038571 14 1 0 3.053641 -1.019749 1.038622 15 1 0 2.309674 -0.386295 -2.550918 16 1 0 2.309771 -0.385982 2.550919 17 16 0 -1.377642 -1.067528 0.000072 18 8 0 -2.681274 -0.538012 0.000012 19 8 0 -0.747730 -2.324312 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487666 0.000000 3 C 2.527035 1.473905 0.000000 4 C 2.876473 2.470607 1.347124 0.000000 5 C 2.470607 2.876473 2.438539 1.458792 0.000000 6 C 1.473905 2.527035 2.832295 2.438539 1.347124 7 C 1.343426 2.486328 3.780949 4.219355 3.675715 8 C 2.486328 1.343426 2.441793 3.675715 4.219355 9 H 3.499350 2.188081 1.090510 2.130020 3.442381 10 H 3.964650 3.473293 2.135973 1.089704 2.184310 11 H 3.473293 3.964650 3.394166 2.184310 1.089704 12 H 2.188081 3.499350 3.922711 3.442381 2.130020 13 H 2.140514 2.769832 4.219319 4.919358 4.601075 14 H 2.769832 2.140514 3.452453 4.601075 4.919358 15 H 2.138181 3.487356 4.665019 4.880332 4.046619 16 H 3.487356 2.138181 2.704162 4.046619 4.880332 17 S 3.243377 3.243388 3.232792 3.240616 3.240622 18 O 4.282415 4.282441 3.842058 3.422269 3.422256 19 O 3.538796 3.538807 3.980417 4.346246 4.346253 6 7 8 9 10 6 C 0.000000 7 C 2.441793 0.000000 8 C 3.780949 2.942215 0.000000 9 H 3.922711 4.659044 2.637651 0.000000 10 H 3.394166 5.306744 4.575316 2.495233 0.000000 11 H 2.135973 4.575316 5.306744 4.305991 2.456659 12 H 1.090510 2.637651 4.659044 5.013055 4.305990 13 H 3.452453 1.080888 2.698123 4.923454 6.003856 14 H 4.219320 2.698123 1.080888 3.718511 5.562674 15 H 2.704162 1.079896 4.022049 5.614975 5.939665 16 H 4.665019 4.022049 1.079896 2.439704 4.769292 17 S 3.232798 4.021647 4.021686 3.842833 3.846623 18 O 3.842029 5.197279 5.197340 4.373212 3.662364 19 O 3.980424 3.905643 3.905689 4.486485 5.068085 11 12 13 14 15 11 H 0.000000 12 H 2.495233 0.000000 13 H 5.562674 3.718511 0.000000 14 H 6.003857 4.923455 2.077193 0.000000 15 H 4.769292 2.439704 1.800569 3.720154 0.000000 16 H 5.939665 5.614975 3.720154 1.800569 5.101837 17 S 3.846636 3.842846 4.551561 4.551608 4.535188 18 O 3.662349 4.373171 5.848021 5.848079 5.607123 19 O 5.068098 4.486500 4.150935 4.150995 4.428485 16 17 18 19 16 H 0.000000 17 S 4.535233 0.000000 18 O 5.607207 1.407069 0.000000 19 O 4.428538 1.405808 2.632387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2456021 0.8557143 0.7409205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7766613253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000391 0.000515 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 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) = -0.105714934131E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=5.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.64D-07 Max=6.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.30D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.76D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.92D-09 Max=8.53D-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 0.000231826 0.000297586 -0.000002927 2 6 0.000231830 0.000297589 0.000002895 3 6 0.000357744 0.000445235 -0.000001116 4 6 0.000431086 0.000532635 0.000000118 5 6 0.000431080 0.000532625 -0.000000181 6 6 0.000357735 0.000445223 0.000001064 7 6 0.000109396 0.000161710 0.000005231 8 6 0.000109395 0.000161696 -0.000005248 9 1 0.000031485 0.000038924 -0.000000107 10 1 0.000043388 0.000051717 -0.000000249 11 1 0.000043388 0.000051717 0.000000243 12 1 0.000031484 0.000038922 0.000000103 13 1 -0.000000652 0.000005193 -0.000000257 14 1 -0.000000654 0.000005190 0.000000256 15 1 0.000009267 0.000013311 0.000000428 16 1 0.000009268 0.000013310 -0.000000429 17 16 -0.001194877 -0.001594302 0.000000190 18 8 -0.000532990 -0.000655093 -0.000000008 19 8 -0.000699198 -0.000843188 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594302 RMS 0.000371098 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 = 0.000000017 at pt 35 Maximum DWI gradient std dev = 0.001130214 at pt 71 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 9.60109 # 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 1.444528 0.361229 -0.743850 2 6 0 1.444551 0.361314 0.743793 3 6 0 0.444545 1.210034 1.416080 4 6 0 -0.439188 1.959705 0.729290 5 6 0 -0.439198 1.959636 -0.729472 6 6 0 0.444521 1.209895 -1.416203 7 6 0 2.302938 -0.372997 -1.471065 8 6 0 2.303002 -0.372808 1.471065 9 1 0 0.461065 1.205944 2.506441 10 1 0 -1.179515 2.584520 1.228215 11 1 0 -1.179528 2.584409 -1.228446 12 1 0 0.461025 1.205702 -2.506564 13 1 0 3.053885 -1.018987 -1.038541 14 1 0 3.053953 -1.018826 1.038592 15 1 0 2.311785 -0.383286 -2.550873 16 1 0 2.311882 -0.382974 2.550874 17 16 0 -1.385993 -1.078694 0.000074 18 8 0 -2.688653 -0.547119 0.000012 19 8 0 -0.757605 -2.336165 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487643 0.000000 3 C 2.527001 1.473875 0.000000 4 C 2.876396 2.470533 1.347097 0.000000 5 C 2.470533 2.876395 2.438503 1.458762 0.000000 6 C 1.473875 2.527001 2.832283 2.438503 1.347097 7 C 1.343428 2.486290 3.780902 4.219279 3.675656 8 C 2.486290 1.343428 2.441777 3.675656 4.219279 9 H 3.499305 2.188052 1.090494 2.129994 3.442333 10 H 3.964551 3.473187 2.135902 1.089681 2.184282 11 H 3.473187 3.964551 3.394118 2.184282 1.089681 12 H 2.188052 3.499305 3.922681 3.442333 2.129994 13 H 2.140530 2.769820 4.219283 4.919288 4.601016 14 H 2.769820 2.140530 3.452438 4.601016 4.919288 15 H 2.138170 3.487313 4.664973 4.880259 4.046566 16 H 3.487313 2.138170 2.704141 4.046566 4.880259 17 S 3.261695 3.261705 3.254877 3.264975 3.264982 18 O 4.296698 4.296724 3.861317 3.446173 3.446160 19 O 3.560735 3.560746 4.003200 4.368932 4.368937 6 7 8 9 10 6 C 0.000000 7 C 2.441777 0.000000 8 C 3.780902 2.942130 0.000000 9 H 3.922681 4.658981 2.637649 0.000000 10 H 3.394118 5.306647 4.575226 2.495162 0.000000 11 H 2.135902 4.575226 5.306647 4.305936 2.456661 12 H 1.090494 2.637649 4.658981 5.013005 4.305936 13 H 3.452438 1.080880 2.698054 4.923406 6.003759 14 H 4.219284 2.698054 1.080880 3.718501 5.562582 15 H 2.704141 1.079893 4.021962 5.614912 5.939576 16 H 4.664973 4.021962 1.079893 2.439704 4.769203 17 S 3.254883 4.033668 4.033705 3.861745 3.869122 18 O 3.861288 5.206762 5.206823 4.390461 3.686889 19 O 4.003205 3.922419 3.922465 4.507026 5.089140 11 12 13 14 15 11 H 0.000000 12 H 2.495162 0.000000 13 H 5.562582 3.718502 0.000000 14 H 6.003759 4.923406 2.077133 0.000000 15 H 4.769203 2.439705 1.800549 3.720079 0.000000 16 H 5.939576 5.614912 3.720079 1.800549 5.101748 17 S 3.869135 3.861758 4.560132 4.560179 4.545821 18 O 3.686873 4.390419 5.854741 5.854800 5.615892 19 O 5.089152 4.507039 4.164283 4.164344 4.443255 16 17 18 19 16 H 0.000000 17 S 4.545865 0.000000 18 O 5.615977 1.406945 0.000000 19 O 4.443309 1.405741 2.632420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2420683 0.8494598 0.7349798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3612937463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000393 0.000518 0.000000 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107453757719E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.40D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=6.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.73D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.85D-09 Max=8.46D-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 0.000219905 0.000283344 -0.000002713 2 6 0.000219906 0.000283343 0.000002681 3 6 0.000337858 0.000421089 -0.000001305 4 6 0.000412097 0.000508336 0.000000277 5 6 0.000412092 0.000508329 -0.000000336 6 6 0.000337848 0.000421077 0.000001255 7 6 0.000107423 0.000158988 0.000004748 8 6 0.000107424 0.000158978 -0.000004764 9 1 0.000029511 0.000036523 -0.000000088 10 1 0.000041635 0.000049400 -0.000000256 11 1 0.000041635 0.000049399 0.000000251 12 1 0.000029510 0.000036522 0.000000084 13 1 -0.000000076 0.000005654 -0.000000250 14 1 -0.000000077 0.000005653 0.000000250 15 1 0.000009152 0.000013171 0.000000387 16 1 0.000009152 0.000013170 -0.000000389 17 16 -0.001133903 -0.001523108 0.000000194 18 8 -0.000501643 -0.000616411 -0.000000014 19 8 -0.000679445 -0.000813455 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523108 RMS 0.000354030 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 = 0.000000014 at pt 35 Maximum DWI gradient std dev = 0.001093816 at pt 71 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 9.87545 # 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 1.448775 0.366791 -0.743840 2 6 0 1.448797 0.366876 0.743782 3 6 0 0.451108 1.218264 1.416074 4 6 0 -0.431138 1.969631 0.729276 5 6 0 -0.431148 1.969562 -0.729459 6 6 0 0.451083 1.218124 -1.416198 7 6 0 2.305108 -0.369889 -1.471025 8 6 0 2.305172 -0.369699 1.471025 9 1 0 0.467836 1.214391 2.506417 10 1 0 -1.169964 2.596170 1.228217 11 1 0 -1.169977 2.596058 -1.228448 12 1 0 0.467795 1.214149 -2.506541 13 1 0 3.054303 -1.017906 -1.038515 14 1 0 3.054371 -1.017745 1.038566 15 1 0 2.313960 -0.380177 -2.550831 16 1 0 2.314056 -0.379864 2.550832 17 16 0 -1.394297 -1.089872 0.000075 18 8 0 -2.695939 -0.556103 0.000011 19 8 0 -0.767658 -2.348150 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487622 0.000000 3 C 2.526969 1.473846 0.000000 4 C 2.876323 2.470464 1.347072 0.000000 5 C 2.470464 2.876323 2.438470 1.458734 0.000000 6 C 1.473846 2.526969 2.832272 2.438470 1.347072 7 C 1.343430 2.486254 3.780858 4.219209 3.675602 8 C 2.486255 1.343430 2.441762 3.675602 4.219209 9 H 3.499262 2.188025 1.090478 2.129970 3.442288 10 H 3.964458 3.473088 2.135835 1.089659 2.184257 11 H 3.473088 3.964458 3.394073 2.184257 1.089659 12 H 2.188025 3.499262 3.922653 3.442288 2.129970 13 H 2.140547 2.769810 4.219252 4.919223 4.600962 14 H 2.769810 2.140547 3.452423 4.600962 4.919223 15 H 2.138159 3.487272 4.664929 4.880190 4.046516 16 H 3.487272 2.138159 2.704120 4.046515 4.880190 17 S 3.279990 3.280001 3.276899 3.289373 3.289380 18 O 4.310881 4.310907 3.880401 3.469940 3.469927 19 O 3.582872 3.582883 4.026114 4.391825 4.391831 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780858 2.942051 0.000000 9 H 3.922653 4.658923 2.637648 0.000000 10 H 3.394073 5.306556 4.575140 2.495094 0.000000 11 H 2.135835 4.575140 5.306556 4.305886 2.456665 12 H 1.090478 2.637648 4.658923 5.012958 4.305886 13 H 3.452423 1.080872 2.697992 4.923363 6.003669 14 H 4.219252 2.697992 1.080872 3.718493 5.562496 15 H 2.704120 1.079891 4.021880 5.614854 5.939492 16 H 4.664929 4.021880 1.079891 2.439704 4.769118 17 S 3.276906 4.045753 4.045790 3.880583 3.891731 18 O 3.880371 5.216234 5.216295 4.407515 3.711322 19 O 4.026118 3.939506 3.939553 4.527650 5.110415 11 12 13 14 15 11 H 0.000000 12 H 2.495094 0.000000 13 H 5.562495 3.718493 0.000000 14 H 6.003670 4.923363 2.077081 0.000000 15 H 4.769118 2.439705 1.800530 3.720010 0.000000 16 H 5.939492 5.614854 3.720010 1.800530 5.101663 17 S 3.891745 3.880596 4.568796 4.568842 4.556530 18 O 3.711306 4.407472 5.861491 5.861550 5.624663 19 O 5.110427 4.527662 4.178004 4.178065 4.458329 16 17 18 19 16 H 0.000000 17 S 4.556573 0.000000 18 O 5.624749 1.406833 0.000000 19 O 4.458384 1.405681 2.632432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2387044 0.8431680 0.7290906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9488218782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000395 0.000521 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 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) = -0.109113674063E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.22D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.51D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.27D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.70D-08 Max=4.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.78D-09 Max=8.39D-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 0.000209247 0.000270463 -0.000002547 2 6 0.000209249 0.000270464 0.000002518 3 6 0.000320023 0.000399338 -0.000001447 4 6 0.000393870 0.000485091 0.000000402 5 6 0.000393866 0.000485084 -0.000000459 6 6 0.000320013 0.000399326 0.000001401 7 6 0.000105044 0.000155791 0.000004353 8 6 0.000105045 0.000155782 -0.000004369 9 1 0.000027794 0.000034430 -0.000000078 10 1 0.000039905 0.000047148 -0.000000261 11 1 0.000039904 0.000047147 0.000000255 12 1 0.000027792 0.000034427 0.000000074 13 1 0.000000351 0.000005980 -0.000000247 14 1 0.000000350 0.000005978 0.000000246 15 1 0.000008981 0.000012959 0.000000355 16 1 0.000008981 0.000012957 -0.000000356 17 16 -0.001076941 -0.001456037 0.000000199 18 8 -0.000472835 -0.000581266 -0.000000020 19 8 -0.000660640 -0.000785062 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456037 RMS 0.000338089 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.001076163 at pt 71 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 10.14981 # 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 1.453012 0.372350 -0.743830 2 6 0 1.453034 0.372435 0.743772 3 6 0 0.457625 1.226437 1.416069 4 6 0 -0.423090 1.979549 0.729262 5 6 0 -0.423100 1.979480 -0.729446 6 6 0 0.457600 1.226297 -1.416194 7 6 0 2.307324 -0.366704 -1.470988 8 6 0 2.307388 -0.366514 1.470987 9 1 0 0.474522 1.222736 2.506395 10 1 0 -1.160407 2.607815 1.228219 11 1 0 -1.160420 2.607703 -1.228452 12 1 0 0.474481 1.222492 -2.506520 13 1 0 3.054811 -1.016686 -1.038492 14 1 0 3.054879 -1.016526 1.038543 15 1 0 2.316188 -0.376980 -2.550791 16 1 0 2.316285 -0.376668 2.550792 17 16 0 -1.402553 -1.101058 0.000077 18 8 0 -2.703135 -0.564975 0.000011 19 8 0 -0.777886 -2.360259 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487602 0.000000 3 C 2.526939 1.473819 0.000000 4 C 2.876256 2.470398 1.347048 0.000000 5 C 2.470398 2.876256 2.438439 1.458709 0.000000 6 C 1.473819 2.526939 2.832263 2.438439 1.347048 7 C 1.343432 2.486221 3.780817 4.219142 3.675551 8 C 2.486221 1.343432 2.441748 3.675551 4.219142 9 H 3.499223 2.187999 1.090464 2.129947 3.442246 10 H 3.964371 3.472994 2.135771 1.089639 2.184234 11 H 3.472994 3.964371 3.394033 2.184234 1.089639 12 H 2.187999 3.499223 3.922627 3.442246 2.129947 13 H 2.140563 2.769803 4.219224 4.919164 4.600912 14 H 2.769803 2.140563 3.452411 4.600912 4.919164 15 H 2.138148 3.487234 4.664888 4.880125 4.046468 16 H 3.487234 2.138148 2.704100 4.046468 4.880125 17 S 3.298270 3.298279 3.298868 3.313789 3.313796 18 O 4.324977 4.325004 3.899330 3.493567 3.493553 19 O 3.605209 3.605222 4.049167 4.414911 4.414916 6 7 8 9 10 6 C 0.000000 7 C 2.441748 0.000000 8 C 3.780817 2.941975 0.000000 9 H 3.922627 4.658869 2.637647 0.000000 10 H 3.394033 5.306471 4.575060 2.495029 0.000000 11 H 2.135771 4.575060 5.306471 4.305840 2.456671 12 H 1.090464 2.637647 4.658869 5.012916 4.305840 13 H 3.452411 1.080864 2.697935 4.923325 6.003586 14 H 4.219224 2.697935 1.080864 3.718484 5.562415 15 H 2.704100 1.079889 4.021802 5.614798 5.939413 16 H 4.664888 4.021802 1.079889 2.439703 4.769037 17 S 3.298875 4.057894 4.057930 3.899367 3.914423 18 O 3.899299 5.225691 5.225753 4.424406 3.735652 19 O 4.049170 3.956889 3.956937 4.548378 5.131888 11 12 13 14 15 11 H 0.000000 12 H 2.495029 0.000000 13 H 5.562415 3.718485 0.000000 14 H 6.003587 4.923325 2.077035 0.000000 15 H 4.769037 2.439704 1.800510 3.719947 0.000000 16 H 5.939413 5.614798 3.719947 1.800510 5.101583 17 S 3.914438 3.899382 4.577537 4.577583 4.567303 18 O 3.735635 4.424362 5.868259 5.868319 5.633430 19 O 5.131899 4.548387 4.192075 4.192136 4.473689 16 17 18 19 16 H 0.000000 17 S 4.567346 0.000000 18 O 5.633517 1.406733 0.000000 19 O 4.473746 1.405630 2.632418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2355048 0.8368447 0.7232533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.5392625824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000397 0.000524 0.000000 Rot= 1.000000 0.000000 0.000000 0.000041 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) = -0.110699690668E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=9.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.45D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.25D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.67D-08 Max=4.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=8.32D-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 0.000199527 0.000258581 -0.000002420 2 6 0.000199529 0.000258581 0.000002391 3 6 0.000303744 0.000379365 -0.000001553 4 6 0.000376382 0.000462829 0.000000501 5 6 0.000376374 0.000462820 -0.000000555 6 6 0.000303734 0.000379353 0.000001508 7 6 0.000102464 0.000152302 0.000004024 8 6 0.000102466 0.000152294 -0.000004040 9 1 0.000026264 0.000032555 -0.000000073 10 1 0.000038215 0.000044971 -0.000000265 11 1 0.000038214 0.000044970 0.000000259 12 1 0.000026262 0.000032554 0.000000069 13 1 0.000000681 0.000006215 -0.000000244 14 1 0.000000681 0.000006214 0.000000244 15 1 0.000008778 0.000012702 0.000000328 16 1 0.000008778 0.000012701 -0.000000330 17 16 -0.001023426 -0.001392364 0.000000205 18 8 -0.000446185 -0.000549024 -0.000000027 19 8 -0.000642481 -0.000757617 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392364 RMS 0.000323067 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 = 0.000000010 at pt 40 Maximum DWI gradient std dev = 0.001072590 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 10.42417 # 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 1.457244 0.377911 -0.743822 2 6 0 1.457267 0.377996 0.743763 3 6 0 0.464102 1.234560 1.416064 4 6 0 -0.415050 1.989449 0.729250 5 6 0 -0.415060 1.989380 -0.729435 6 6 0 0.464077 1.234420 -1.416190 7 6 0 2.309582 -0.363449 -1.470952 8 6 0 2.309646 -0.363259 1.470951 9 1 0 0.481140 1.230995 2.506375 10 1 0 -1.150854 2.619441 1.228222 11 1 0 -1.150868 2.619328 -1.228457 12 1 0 0.481099 1.230751 -2.506501 13 1 0 3.055399 -1.015344 -1.038472 14 1 0 3.055467 -1.015184 1.038523 15 1 0 2.318463 -0.373706 -2.550754 16 1 0 2.318559 -0.373394 2.550754 17 16 0 -1.410761 -1.112247 0.000078 18 8 0 -2.710246 -0.573742 0.000011 19 8 0 -0.788288 -2.372485 0.000130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487584 0.000000 3 C 2.526912 1.473794 0.000000 4 C 2.876192 2.470337 1.347027 0.000000 5 C 2.470337 2.876192 2.438410 1.458684 0.000000 6 C 1.473794 2.526912 2.832254 2.438410 1.347027 7 C 1.343433 2.486190 3.780779 4.219080 3.675504 8 C 2.486190 1.343433 2.441735 3.675504 4.219080 9 H 3.499187 2.187975 1.090450 2.129926 3.442207 10 H 3.964289 3.472905 2.135711 1.089619 2.184214 11 H 3.472905 3.964289 3.393995 2.184214 1.089619 12 H 2.187975 3.499187 3.922604 3.442207 2.129926 13 H 2.140579 2.769798 4.219199 4.919110 4.600865 14 H 2.769799 2.140579 3.452399 4.600865 4.919110 15 H 2.138137 3.487198 4.664849 4.880063 4.046422 16 H 3.487198 2.138137 2.704080 4.046422 4.880063 17 S 3.316536 3.316546 3.320788 3.338211 3.338219 18 O 4.338998 4.339024 3.918118 3.517053 3.517039 19 O 3.627748 3.627761 4.072361 4.438175 4.438179 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780779 2.941903 0.000000 9 H 3.922604 4.658818 2.637647 0.000000 10 H 3.393995 5.306391 4.574984 2.494967 0.000000 11 H 2.135711 4.574983 5.306391 4.305797 2.456679 12 H 1.090450 2.637647 4.658818 5.012877 4.305797 13 H 3.452399 1.080856 2.697882 4.923291 6.003510 14 H 4.219199 2.697882 1.080856 3.718477 5.562339 15 H 2.704080 1.079887 4.021729 5.614746 5.939339 16 H 4.664849 4.021729 1.079887 2.439701 4.768960 17 S 3.320796 4.070084 4.070120 3.918112 3.937180 18 O 3.918087 5.235134 5.235196 4.441158 3.759870 19 O 4.072364 3.974558 3.974606 4.569221 5.153542 11 12 13 14 15 11 H 0.000000 12 H 2.494967 0.000000 13 H 5.562339 3.718477 0.000000 14 H 6.003510 4.923291 2.076996 0.000000 15 H 4.768960 2.439702 1.800492 3.719890 0.000000 16 H 5.939339 5.614746 3.719890 1.800492 5.101508 17 S 3.937194 3.918127 4.586346 4.586392 4.578133 18 O 3.759852 4.441112 5.875042 5.875103 5.642191 19 O 5.153552 4.569229 4.206478 4.206540 4.489324 16 17 18 19 16 H 0.000000 17 S 4.578175 0.000000 18 O 5.642279 1.406644 0.000000 19 O 4.489382 1.405587 2.632376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2324643 0.8304954 0.7174679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1326203712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000398 0.000525 0.000000 Rot= 1.000000 0.000000 0.000000 0.000040 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) = -0.112215849764E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.12D-05 Max=9.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.18D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.40D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.24D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.63D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.64D-09 Max=8.25D-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 0.000190522 0.000247426 -0.000002309 2 6 0.000190526 0.000247431 0.000002283 3 6 0.000288655 0.000360746 -0.000001627 4 6 0.000359558 0.000441431 0.000000572 5 6 0.000359552 0.000441422 -0.000000625 6 6 0.000288645 0.000360733 0.000001586 7 6 0.000099804 0.000148634 0.000003736 8 6 0.000099806 0.000148626 -0.000003752 9 1 0.000024871 0.000030843 -0.000000072 10 1 0.000036568 0.000042864 -0.000000267 11 1 0.000036567 0.000042863 0.000000262 12 1 0.000024869 0.000030840 0.000000068 13 1 0.000000947 0.000006383 -0.000000242 14 1 0.000000946 0.000006381 0.000000241 15 1 0.000008559 0.000012418 0.000000305 16 1 0.000008560 0.000012417 -0.000000307 17 16 -0.000972889 -0.001331501 0.000000209 18 8 -0.000421362 -0.000519133 -0.000000032 19 8 -0.000624706 -0.000730824 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331501 RMS 0.000308795 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 41 Maximum DWI gradient std dev = 0.001077755 at pt 47 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 10.69853 # 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 1.461474 0.383476 -0.743814 2 6 0 1.461497 0.383560 0.743754 3 6 0 0.470546 1.242639 1.416060 4 6 0 -0.407022 1.999327 0.729238 5 6 0 -0.407032 1.999258 -0.729424 6 6 0 0.470521 1.242499 -1.416187 7 6 0 2.311880 -0.360128 -1.470918 8 6 0 2.311944 -0.359939 1.470917 9 1 0 0.487700 1.239181 2.506357 10 1 0 -1.141312 2.631037 1.228226 11 1 0 -1.141327 2.630924 -1.228462 12 1 0 0.487659 1.238936 -2.506484 13 1 0 3.056063 -1.013886 -1.038456 14 1 0 3.056131 -1.013727 1.038506 15 1 0 2.320781 -0.370361 -2.550719 16 1 0 2.320878 -0.370049 2.550718 17 16 0 -1.418923 -1.123436 0.000080 18 8 0 -2.717277 -0.582412 0.000010 19 8 0 -0.798859 -2.384824 0.000130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487568 0.000000 3 C 2.526886 1.473769 0.000000 4 C 2.876132 2.470278 1.347006 0.000000 5 C 2.470278 2.876132 2.438384 1.458661 0.000000 6 C 1.473769 2.526886 2.832247 2.438384 1.347006 7 C 1.343435 2.486161 3.780743 4.219021 3.675459 8 C 2.486161 1.343435 2.441723 3.675459 4.219021 9 H 3.499153 2.187952 1.090437 2.129907 3.442171 10 H 3.964211 3.472821 2.135654 1.089601 2.184195 11 H 3.472820 3.964211 3.393960 2.184195 1.089601 12 H 2.187952 3.499153 3.922583 3.442171 2.129907 13 H 2.140595 2.769796 4.219177 4.919060 4.600822 14 H 2.769796 2.140595 3.452388 4.600822 4.919060 15 H 2.138126 3.487164 4.664812 4.880004 4.046378 16 H 3.487164 2.138126 2.704060 4.046378 4.880004 17 S 3.334794 3.334803 3.342664 3.362627 3.362635 18 O 4.352951 4.352978 3.936779 3.540400 3.540385 19 O 3.650485 3.650499 4.095697 4.461604 4.461608 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780743 2.941836 0.000000 9 H 3.922583 4.658770 2.637647 0.000000 10 H 3.393960 5.306316 4.574911 2.494908 0.000000 11 H 2.135654 4.574911 5.306316 4.305758 2.456688 12 H 1.090437 2.637648 4.658770 5.012840 4.305758 13 H 3.452388 1.080848 2.697835 4.923260 6.003438 14 H 4.219177 2.697835 1.080848 3.718469 5.562268 15 H 2.704060 1.079886 4.021659 5.614697 5.939268 16 H 4.664812 4.021659 1.079886 2.439699 4.768885 17 S 3.342672 4.082323 4.082359 3.936825 3.959985 18 O 3.936746 5.244565 5.244628 4.457786 3.783971 19 O 4.095699 3.992502 3.992552 4.590187 5.175360 11 12 13 14 15 11 H 0.000000 12 H 2.494907 0.000000 13 H 5.562268 3.718469 0.000000 14 H 6.003439 4.923260 2.076962 0.000000 15 H 4.768885 2.439699 1.800473 3.719838 0.000000 16 H 5.939268 5.614697 3.719838 1.800473 5.101437 17 S 3.960000 3.936841 4.595221 4.595266 4.589017 18 O 3.783953 4.457739 5.881839 5.881900 5.650948 19 O 5.175369 4.590193 4.221203 4.221266 4.505224 16 17 18 19 16 H 0.000000 17 S 4.589058 0.000000 18 O 5.651037 1.406567 0.000000 19 O 4.505284 1.405552 2.632302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2295777 0.8241249 0.7117342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.7288909430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000399 0.000527 0.000000 Rot= 1.000000 0.000000 0.000000 0.000038 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) = -0.113665408387E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.34D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.22D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.60D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.57D-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 0.000182067 0.000236818 -0.000002211 2 6 0.000182070 0.000236820 0.000002185 3 6 0.000274486 0.000343155 -0.000001681 4 6 0.000343322 0.000420783 0.000000635 5 6 0.000343314 0.000420772 -0.000000684 6 6 0.000274474 0.000343141 0.000001642 7 6 0.000097139 0.000144852 0.000003482 8 6 0.000097141 0.000144847 -0.000003497 9 1 0.000023580 0.000029247 -0.000000072 10 1 0.000034965 0.000040820 -0.000000268 11 1 0.000034963 0.000040819 0.000000263 12 1 0.000023579 0.000029245 0.000000068 13 1 0.000001171 0.000006503 -0.000000239 14 1 0.000001171 0.000006502 0.000000239 15 1 0.000008337 0.000012118 0.000000286 16 1 0.000008338 0.000012118 -0.000000287 17 16 -0.000924945 -0.001272995 0.000000216 18 8 -0.000398069 -0.000491132 -0.000000038 19 8 -0.000607104 -0.000704434 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272995 RMS 0.000295136 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 = 0.000000006 at pt 43 Maximum DWI gradient std dev = 0.001089912 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 10.97288 # 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 1.465707 0.389047 -0.743806 2 6 0 1.465730 0.389131 0.743746 3 6 0 0.476960 1.250677 1.416056 4 6 0 -0.399008 2.009176 0.729226 5 6 0 -0.399018 2.009107 -0.729414 6 6 0 0.476934 1.250536 -1.416184 7 6 0 2.314218 -0.356744 -1.470886 8 6 0 2.314282 -0.356555 1.470885 9 1 0 0.494210 1.247301 2.506340 10 1 0 -1.131788 2.642596 1.228230 11 1 0 -1.131802 2.642483 -1.228468 12 1 0 0.494168 1.247056 -2.506467 13 1 0 3.056800 -1.012320 -1.038442 14 1 0 3.056868 -1.012160 1.038492 15 1 0 2.323143 -0.366949 -2.550685 16 1 0 2.323240 -0.366637 2.550685 17 16 0 -1.427039 -1.134622 0.000082 18 8 0 -2.724233 -0.590991 0.000009 19 8 0 -0.809599 -2.397267 0.000129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487552 0.000000 3 C 2.526862 1.473746 0.000000 4 C 2.876074 2.470223 1.346988 0.000000 5 C 2.470223 2.876074 2.438359 1.458640 0.000000 6 C 1.473746 2.526862 2.832240 2.438359 1.346988 7 C 1.343436 2.486133 3.780709 4.218966 3.675416 8 C 2.486134 1.343436 2.441712 3.675416 4.218966 9 H 3.499122 2.187931 1.090425 2.129888 3.442136 10 H 3.964138 3.472740 2.135600 1.089584 2.184177 11 H 3.472740 3.964138 3.393928 2.184177 1.089584 12 H 2.187931 3.499122 3.922563 3.442136 2.129888 13 H 2.140611 2.769795 4.219157 4.919013 4.600782 14 H 2.769795 2.140611 3.452378 4.600782 4.919014 15 H 2.138115 3.487132 4.664776 4.879948 4.046335 16 H 3.487132 2.138115 2.704040 4.046335 4.879948 17 S 3.353046 3.353054 3.364498 3.387030 3.387038 18 O 4.366844 4.366872 3.955321 3.563608 3.563592 19 O 3.673418 3.673432 4.119172 4.485188 4.485191 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780709 2.941771 0.000000 9 H 3.922563 4.658725 2.637648 0.000000 10 H 3.393928 5.306245 4.574843 2.494850 0.000000 11 H 2.135600 4.574843 5.306245 4.305721 2.456698 12 H 1.090425 2.637648 4.658725 5.012807 4.305721 13 H 3.452378 1.080840 2.697792 4.923233 6.003372 14 H 4.219157 2.697791 1.080840 3.718462 5.562201 15 H 2.704041 1.079884 4.021593 5.614650 5.939201 16 H 4.664776 4.021593 1.079884 2.439695 4.768813 17 S 3.364507 4.094612 4.094647 3.955513 3.982825 18 O 3.955287 5.253989 5.254053 4.474303 3.807951 19 O 4.119172 4.010717 4.010768 4.611279 5.197332 11 12 13 14 15 11 H 0.000000 12 H 2.494850 0.000000 13 H 5.562201 3.718462 0.000000 14 H 6.003372 4.923233 2.076934 0.000000 15 H 4.768813 2.439696 1.800455 3.719791 0.000000 16 H 5.939201 5.614650 3.719791 1.800455 5.101370 17 S 3.982841 3.955530 4.604161 4.604206 4.599956 18 O 3.807931 4.474254 5.888653 5.888714 5.659703 19 O 5.197340 4.611283 4.236242 4.236305 4.521384 16 17 18 19 16 H 0.000000 17 S 4.599996 0.000000 18 O 5.659793 1.406501 0.000000 19 O 4.521446 1.405527 2.632196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2268398 0.8177378 0.7060521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3280648084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000400 0.000528 0.000000 Rot= 1.000000 0.000000 0.000000 0.000037 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) = -0.115050994830E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=9.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.28D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.21D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.57D-08 Max=4.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=8.10D-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 0.000174046 0.000226614 -0.000002123 2 6 0.000174051 0.000226619 0.000002100 3 6 0.000261045 0.000326379 -0.000001717 4 6 0.000327586 0.000400757 0.000000689 5 6 0.000327580 0.000400748 -0.000000737 6 6 0.000261033 0.000326364 0.000001679 7 6 0.000094505 0.000140994 0.000003251 8 6 0.000094507 0.000140989 -0.000003265 9 1 0.000022367 0.000027740 -0.000000074 10 1 0.000033394 0.000038835 -0.000000268 11 1 0.000033393 0.000038834 0.000000263 12 1 0.000022365 0.000027738 0.000000071 13 1 0.000001365 0.000006583 -0.000000237 14 1 0.000001364 0.000006582 0.000000235 15 1 0.000008119 0.000011811 0.000000269 16 1 0.000008120 0.000011811 -0.000000270 17 16 -0.000879259 -0.001216449 0.000000221 18 8 -0.000376078 -0.000464639 -0.000000043 19 8 -0.000589502 -0.000678308 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216449 RMS 0.000281978 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 = 0.000000005 at pt 45 Maximum DWI gradient std dev = 0.001107921 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 11.24724 # 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 1.469943 0.394624 -0.743799 2 6 0 1.469966 0.394709 0.743739 3 6 0 0.483346 1.258674 1.416052 4 6 0 -0.391010 2.018993 0.729215 5 6 0 -0.391021 2.018923 -0.729404 6 6 0 0.483320 1.258533 -1.416181 7 6 0 2.316599 -0.353299 -1.470856 8 6 0 2.316663 -0.353110 1.470854 9 1 0 0.500675 1.255362 2.506324 10 1 0 -1.122285 2.654110 1.228235 11 1 0 -1.122300 2.653996 -1.228474 12 1 0 0.500632 1.255116 -2.506452 13 1 0 3.057610 -1.010647 -1.038430 14 1 0 3.057678 -1.010488 1.038481 15 1 0 2.325548 -0.363471 -2.550654 16 1 0 2.325645 -0.363159 2.550653 17 16 0 -1.435114 -1.145804 0.000084 18 8 0 -2.731116 -0.599481 0.000008 19 8 0 -0.820503 -2.409810 0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487538 0.000000 3 C 2.526839 1.473724 0.000000 4 C 2.876020 2.470170 1.346970 0.000000 5 C 2.470170 2.876020 2.438335 1.458619 0.000000 6 C 1.473723 2.526839 2.832234 2.438335 1.346970 7 C 1.343438 2.486108 3.780676 4.218913 3.675376 8 C 2.486108 1.343438 2.441701 3.675376 4.218913 9 H 3.499093 2.187911 1.090414 2.129871 3.442104 10 H 3.964069 3.472664 2.135548 1.089567 2.184161 11 H 3.472664 3.964069 3.393898 2.184161 1.089567 12 H 2.187911 3.499093 3.922545 3.442104 2.129871 13 H 2.140627 2.769795 4.219140 4.918971 4.600744 14 H 2.769795 2.140626 3.452368 4.600745 4.918971 15 H 2.138104 3.487102 4.664742 4.879893 4.046294 16 H 3.487102 2.138104 2.704021 4.046294 4.879894 17 S 3.371296 3.371304 3.386292 3.411411 3.411420 18 O 4.380684 4.380712 3.973750 3.586676 3.586660 19 O 3.696542 3.696557 4.142782 4.508917 4.508919 6 7 8 9 10 6 C 0.000000 7 C 2.441701 0.000000 8 C 3.780676 2.941710 0.000000 9 H 3.922545 4.658683 2.637648 0.000000 10 H 3.393897 5.306177 4.574778 2.494796 0.000000 11 H 2.135548 4.574778 5.306178 4.305687 2.456709 12 H 1.090414 2.637649 4.658683 5.012776 4.305687 13 H 3.452368 1.080832 2.697752 4.923210 6.003311 14 H 4.219140 2.697752 1.080832 3.718454 5.562138 15 H 2.704021 1.079883 4.021531 5.614606 5.939137 16 H 4.664742 4.021531 1.079883 2.439690 4.768744 17 S 3.386301 4.106954 4.106988 3.974181 4.005692 18 O 3.973715 5.263408 5.263473 4.490716 3.831805 19 O 4.142781 4.029199 4.029251 4.632495 5.219445 11 12 13 14 15 11 H 0.000000 12 H 2.494795 0.000000 13 H 5.562137 3.718455 0.000000 14 H 6.003311 4.923210 2.076911 0.000000 15 H 4.768744 2.439691 1.800437 3.719749 0.000000 16 H 5.939137 5.614606 3.719749 1.800437 5.101306 17 S 4.005708 3.974199 4.613171 4.613215 4.610953 18 O 3.831785 4.490665 5.895486 5.895548 5.668459 19 O 5.219452 4.632497 4.251590 4.251655 4.537800 16 17 18 19 16 H 0.000000 17 S 4.610991 0.000000 18 O 5.668551 1.406446 0.000000 19 O 4.537864 1.405509 2.632059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2242455 0.8113384 0.7004211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9301275122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000402 0.000530 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 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) = -0.116374744338E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.20D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.54D-08 Max=4.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=8.03D-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 0.000166374 0.000216740 -0.000002039 2 6 0.000166377 0.000216743 0.000002014 3 6 0.000248187 0.000310241 -0.000001736 4 6 0.000312270 0.000381269 0.000000738 5 6 0.000312262 0.000381257 -0.000000783 6 6 0.000248172 0.000310226 0.000001700 7 6 0.000091918 0.000137068 0.000003038 8 6 0.000091922 0.000137065 -0.000003051 9 1 0.000021218 0.000026307 -0.000000075 10 1 0.000031861 0.000036896 -0.000000269 11 1 0.000031859 0.000036894 0.000000265 12 1 0.000021217 0.000026305 0.000000073 13 1 0.000001545 0.000006637 -0.000000232 14 1 0.000001545 0.000006636 0.000000232 15 1 0.000007899 0.000011492 0.000000252 16 1 0.000007899 0.000011492 -0.000000253 17 16 -0.000835555 -0.001161609 0.000000228 18 8 -0.000355161 -0.000439372 -0.000000049 19 8 -0.000571808 -0.000652286 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161609 RMS 0.000269238 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 = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.001131857 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 11.52160 # 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 1.474186 0.400210 -0.743793 2 6 0 1.474210 0.400295 0.743732 3 6 0 0.489707 1.266633 1.416049 4 6 0 -0.383031 2.028773 0.729205 5 6 0 -0.383042 2.028702 -0.729395 6 6 0 0.489680 1.266491 -1.416179 7 6 0 2.319023 -0.349792 -1.470827 8 6 0 2.319087 -0.349603 1.470825 9 1 0 0.507099 1.263365 2.506309 10 1 0 -1.112807 2.665573 1.228240 11 1 0 -1.112822 2.665459 -1.228480 12 1 0 0.507056 1.263118 -2.506439 13 1 0 3.058496 -1.008870 -1.038421 14 1 0 3.058564 -1.008711 1.038471 15 1 0 2.327999 -0.359928 -2.550624 16 1 0 2.328097 -0.359616 2.550622 17 16 0 -1.443149 -1.156982 0.000087 18 8 0 -2.737929 -0.607883 0.000007 19 8 0 -0.831570 -2.422446 0.000127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487525 0.000000 3 C 2.526818 1.473702 0.000000 4 C 2.875969 2.470120 1.346953 0.000000 5 C 2.470120 2.875969 2.438313 1.458600 0.000000 6 C 1.473702 2.526818 2.832228 2.438313 1.346953 7 C 1.343439 2.486084 3.780645 4.218863 3.675338 8 C 2.486084 1.343439 2.441690 3.675338 4.218863 9 H 3.499065 2.187892 1.090403 2.129854 3.442074 10 H 3.964003 3.472591 2.135499 1.089552 2.184147 11 H 3.472591 3.964003 3.393869 2.184147 1.089552 12 H 2.187892 3.499065 3.922528 3.442074 2.129854 13 H 2.140642 2.769797 4.219125 4.918931 4.600709 14 H 2.769797 2.140642 3.452359 4.600710 4.918931 15 H 2.138093 3.487072 4.664709 4.879841 4.046254 16 H 3.487072 2.138093 2.704001 4.046254 4.879841 17 S 3.389550 3.389558 3.408048 3.435767 3.435776 18 O 4.394475 4.394504 3.992069 3.609602 3.609585 19 O 3.719855 3.719871 4.166523 4.532780 4.532781 6 7 8 9 10 6 C 0.000000 7 C 2.441690 0.000000 8 C 3.780646 2.941652 0.000000 9 H 3.922528 4.658643 2.637649 0.000000 10 H 3.393869 5.306114 4.574716 2.494743 0.000000 11 H 2.135499 4.574716 5.306114 4.305655 2.456721 12 H 1.090403 2.637649 4.658643 5.012748 4.305655 13 H 3.452359 1.080824 2.697717 4.923189 6.003254 14 H 4.219125 2.697717 1.080823 3.718447 5.562078 15 H 2.704001 1.079881 4.021472 5.614564 5.939075 16 H 4.664709 4.021472 1.079881 2.439685 4.768677 17 S 3.408058 4.119355 4.119388 3.992831 4.028575 18 O 3.992033 5.272829 5.272895 4.507031 3.855528 19 O 4.166520 4.047943 4.047996 4.653836 5.241689 11 12 13 14 15 11 H 0.000000 12 H 2.494743 0.000000 13 H 5.562078 3.718447 0.000000 14 H 6.003254 4.923189 2.076893 0.000000 15 H 4.768677 2.439685 1.800419 3.719711 0.000000 16 H 5.939076 5.614563 3.719711 1.800419 5.101246 17 S 4.028591 3.992850 4.622256 4.622299 4.622010 18 O 3.855506 4.506978 5.902345 5.902407 5.677221 19 O 5.241694 4.653834 4.267247 4.267312 4.554469 16 17 18 19 16 H 0.000000 17 S 4.622048 0.000000 18 O 5.677314 1.406401 0.000000 19 O 4.554536 1.405500 2.631890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2217896 0.8049309 0.6948407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5350628313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000403 0.000531 0.000000 Rot= 1.000000 0.000000 0.000000 0.000035 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) = -0.117638415688E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.92D-05 Max=9.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.25D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.17D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.18D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.51D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.37D-09 Max=7.96D-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 0.000158983 0.000207127 -0.000001956 2 6 0.000158989 0.000207134 0.000001935 3 6 0.000235815 0.000294634 -0.000001743 4 6 0.000297308 0.000362237 0.000000772 5 6 0.000297301 0.000362226 -0.000000816 6 6 0.000235799 0.000294617 0.000001710 7 6 0.000089385 0.000133084 0.000002839 8 6 0.000089388 0.000133081 -0.000002853 9 1 0.000020118 0.000024929 -0.000000077 10 1 0.000030356 0.000034998 -0.000000269 11 1 0.000030355 0.000034997 0.000000264 12 1 0.000020116 0.000024927 0.000000074 13 1 0.000001711 0.000006664 -0.000000228 14 1 0.000001709 0.000006663 0.000000227 15 1 0.000007683 0.000011168 0.000000236 16 1 0.000007685 0.000011168 -0.000000237 17 16 -0.000793623 -0.001108259 0.000000237 18 8 -0.000335152 -0.000415092 -0.000000056 19 8 -0.000553924 -0.000626303 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108259 RMS 0.000256850 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 = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.001161526 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 11.79596 # 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 1.478439 0.405804 -0.743788 2 6 0 1.478462 0.405889 0.743725 3 6 0 0.496043 1.274552 1.416046 4 6 0 -0.375073 2.038511 0.729195 5 6 0 -0.375085 2.038440 -0.729386 6 6 0 0.496016 1.274410 -1.416177 7 6 0 2.321493 -0.346223 -1.470800 8 6 0 2.321557 -0.346035 1.470798 9 1 0 0.513485 1.271313 2.506295 10 1 0 -1.103359 2.676978 1.228246 11 1 0 -1.103375 2.676863 -1.228487 12 1 0 0.513441 1.271065 -2.506426 13 1 0 3.059460 -1.006987 -1.038414 14 1 0 3.059528 -1.006829 1.038464 15 1 0 2.330499 -0.356320 -2.550595 16 1 0 2.330597 -0.356008 2.550594 17 16 0 -1.451151 -1.168154 0.000089 18 8 0 -2.744676 -0.616198 0.000006 19 8 0 -0.842798 -2.435171 0.000126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487513 0.000000 3 C 2.526797 1.473681 0.000000 4 C 2.875920 2.470072 1.346938 0.000000 5 C 2.470072 2.875920 2.438292 1.458581 0.000000 6 C 1.473681 2.526797 2.832223 2.438292 1.346938 7 C 1.343441 2.486061 3.780616 4.218816 3.675302 8 C 2.486061 1.343441 2.441680 3.675302 4.218816 9 H 3.499040 2.187874 1.090394 2.129839 3.442045 10 H 3.963941 3.472522 2.135452 1.089538 2.184133 11 H 3.472521 3.963941 3.393843 2.184133 1.089538 12 H 2.187874 3.499040 3.922512 3.442045 2.129839 13 H 2.140657 2.769801 4.219112 4.918894 4.600677 14 H 2.769801 2.140657 3.452350 4.600677 4.918894 15 H 2.138082 3.487045 4.664677 4.879791 4.046216 16 H 3.487045 2.138082 2.703980 4.046216 4.879791 17 S 3.407813 3.407820 3.429768 3.460092 3.460101 18 O 4.408221 4.408251 4.010282 3.632384 3.632366 19 O 3.743352 3.743369 4.190390 4.556768 4.556769 6 7 8 9 10 6 C 0.000000 7 C 2.441680 0.000000 8 C 3.780616 2.941598 0.000000 9 H 3.922512 4.658605 2.637650 0.000000 10 H 3.393843 5.306054 4.574658 2.494692 0.000000 11 H 2.135452 4.574657 5.306054 4.305625 2.456733 12 H 1.090394 2.637650 4.658605 5.012721 4.305625 13 H 3.452350 1.080815 2.697685 4.923171 6.003200 14 H 4.219112 2.697685 1.080815 3.718440 5.562021 15 H 2.703981 1.079880 4.021416 5.614523 5.939017 16 H 4.664677 4.021416 1.079880 2.439678 4.768612 17 S 3.429779 4.131819 4.131851 4.011466 4.051465 18 O 4.010244 5.282256 5.282323 4.523251 3.879111 19 O 4.190385 4.066948 4.067003 4.675298 5.264052 11 12 13 14 15 11 H 0.000000 12 H 2.494692 0.000000 13 H 5.562021 3.718440 0.000000 14 H 6.003201 4.923171 2.076879 0.000000 15 H 4.768612 2.439679 1.800401 3.719677 0.000000 16 H 5.939017 5.614523 3.719677 1.800401 5.101189 17 S 4.051482 4.011487 4.631422 4.631465 4.633135 18 O 3.879088 4.523195 5.909233 5.909295 5.685992 19 O 5.264056 4.675294 4.283211 4.283276 4.571391 16 17 18 19 16 H 0.000000 17 S 4.633171 0.000000 18 O 5.686087 1.406365 0.000000 19 O 4.571460 1.405498 2.631692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2194670 0.7985192 0.6893104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.1428538675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000404 0.000532 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118843490158E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.08D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.87D-05 Max=9.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.11D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.17D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.47D-08 Max=3.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=7.88D-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 0.000151837 0.000197727 -0.000001874 2 6 0.000151841 0.000197730 0.000001853 3 6 0.000223840 0.000279476 -0.000001736 4 6 0.000282664 0.000343613 0.000000811 5 6 0.000282655 0.000343601 -0.000000852 6 6 0.000223824 0.000279459 0.000001703 7 6 0.000086898 0.000129051 0.000002653 8 6 0.000086902 0.000129049 -0.000002667 9 1 0.000019063 0.000023602 -0.000000078 10 1 0.000028875 0.000033141 -0.000000269 11 1 0.000028872 0.000033138 0.000000264 12 1 0.000019060 0.000023599 0.000000076 13 1 0.000001866 0.000006670 -0.000000223 14 1 0.000001866 0.000006670 0.000000223 15 1 0.000007471 0.000010836 0.000000223 16 1 0.000007471 0.000010836 -0.000000224 17 16 -0.000753269 -0.001056229 0.000000244 18 8 -0.000315926 -0.000391631 -0.000000061 19 8 -0.000535809 -0.000600337 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056229 RMS 0.000244767 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 = 0.000000003 at pt 16 Maximum DWI gradient std dev = 0.001198874 at pt 95 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 12.07032 # 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 1.482702 0.411407 -0.743782 2 6 0 1.482726 0.411492 0.743720 3 6 0 0.502357 1.282431 1.416043 4 6 0 -0.367138 2.048203 0.729186 5 6 0 -0.367150 2.048132 -0.729378 6 6 0 0.502330 1.282288 -1.416175 7 6 0 2.324014 -0.342593 -1.470774 8 6 0 2.324078 -0.342404 1.470771 9 1 0 0.519835 1.279207 2.506283 10 1 0 -1.093945 2.688319 1.228252 11 1 0 -1.093961 2.688204 -1.228494 12 1 0 0.519790 1.278958 -2.506414 13 1 0 3.060507 -1.004999 -1.038409 14 1 0 3.060574 -1.004841 1.038459 15 1 0 2.333050 -0.352647 -2.550569 16 1 0 2.333149 -0.352334 2.550567 17 16 0 -1.459121 -1.179322 0.000092 18 8 0 -2.751357 -0.624424 0.000005 19 8 0 -0.854185 -2.447980 0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487502 0.000000 3 C 2.526778 1.473661 0.000000 4 C 2.875873 2.470026 1.346923 0.000000 5 C 2.470026 2.875873 2.438272 1.458563 0.000000 6 C 1.473661 2.526778 2.832218 2.438272 1.346923 7 C 1.343442 2.486039 3.780589 4.218770 3.675268 8 C 2.486039 1.343442 2.441670 3.675268 4.218771 9 H 3.499016 2.187856 1.090384 2.129824 3.442018 10 H 3.963882 3.472455 2.135408 1.089525 2.184121 11 H 3.472455 3.963882 3.393819 2.184121 1.089525 12 H 2.187857 3.499016 3.922498 3.442018 2.129824 13 H 2.140672 2.769806 4.219100 4.918860 4.600646 14 H 2.769806 2.140672 3.452341 4.600646 4.918860 15 H 2.138071 3.487018 4.664647 4.879742 4.046178 16 H 3.487018 2.138071 2.703960 4.046178 4.879742 17 S 3.426090 3.426096 3.451455 3.484383 3.484392 18 O 4.421925 4.421955 4.028388 3.655015 3.654996 19 O 3.767032 3.767050 4.214380 4.580874 4.580873 6 7 8 9 10 6 C 0.000000 7 C 2.441670 0.000000 8 C 3.780589 2.941545 0.000000 9 H 3.922498 4.658570 2.637650 0.000000 10 H 3.393819 5.305997 4.574602 2.494644 0.000000 11 H 2.135408 4.574602 5.305998 4.305597 2.456746 12 H 1.090384 2.637650 4.658570 5.012697 4.305597 13 H 3.452341 1.080807 2.697656 4.923155 6.003151 14 H 4.219100 2.697656 1.080807 3.718432 5.561968 15 H 2.703960 1.079879 4.021363 5.614485 5.938961 16 H 4.664647 4.021363 1.079879 2.439671 4.768549 17 S 3.451467 4.144354 4.144384 4.030090 4.074356 18 O 4.028348 5.291692 5.291760 4.539376 3.902546 19 O 4.214372 4.086213 4.086270 4.696880 5.286525 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 5.561968 3.718432 0.000000 14 H 6.003151 4.923155 2.076869 0.000000 15 H 4.768549 2.439671 1.800384 3.719646 0.000000 16 H 5.938961 5.614485 3.719646 1.800384 5.101135 17 S 4.074374 4.030112 4.640679 4.640721 4.644332 18 O 3.902521 4.539317 5.916156 5.916219 5.694777 19 O 5.286528 4.696872 4.299483 4.299550 4.588564 16 17 18 19 16 H 0.000000 17 S 4.644366 0.000000 18 O 5.694874 1.406338 0.000000 19 O 4.588636 1.405503 2.631467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2172726 0.7921072 0.6838297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7534828366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000406 0.000533 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 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) = -0.119991255109E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.82D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.06D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.16D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.44D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.23D-09 Max=7.81D-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 0.000144896 0.000188519 -0.000001796 2 6 0.000144904 0.000188526 0.000001776 3 6 0.000212235 0.000264723 -0.000001719 4 6 0.000268287 0.000325359 0.000000836 5 6 0.000268279 0.000325347 -0.000000875 6 6 0.000212218 0.000264704 0.000001690 7 6 0.000084444 0.000124961 0.000002477 8 6 0.000084448 0.000124961 -0.000002489 9 1 0.000018042 0.000022315 -0.000000080 10 1 0.000027414 0.000031318 -0.000000267 11 1 0.000027412 0.000031316 0.000000263 12 1 0.000018039 0.000022312 0.000000077 13 1 0.000002013 0.000006655 -0.000000216 14 1 0.000002011 0.000006653 0.000000216 15 1 0.000007259 0.000010498 0.000000209 16 1 0.000007262 0.000010500 -0.000000210 17 16 -0.000714352 -0.001005421 0.000000253 18 8 -0.000297372 -0.000368867 -0.000000070 19 8 -0.000517441 -0.000574379 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005421 RMS 0.000232957 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 = 0.000000003 at pt 16 Maximum DWI gradient std dev = 0.001242631 at pt 95 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 12.34468 # 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 1.486980 0.417019 -0.743777 2 6 0 1.487003 0.417105 0.743714 3 6 0 0.508648 1.290270 1.416041 4 6 0 -0.359229 2.057845 0.729176 5 6 0 -0.359241 2.057774 -0.729370 6 6 0 0.508621 1.290127 -1.416173 7 6 0 2.326587 -0.338899 -1.470749 8 6 0 2.326652 -0.338710 1.470746 9 1 0 0.526151 1.287048 2.506271 10 1 0 -1.084570 2.699589 1.228258 11 1 0 -1.084587 2.699473 -1.228502 12 1 0 0.526106 1.286798 -2.506403 13 1 0 3.061640 -1.002903 -1.038406 14 1 0 3.061707 -1.002746 1.038456 15 1 0 2.335657 -0.348907 -2.550543 16 1 0 2.335756 -0.348594 2.550541 17 16 0 -1.467064 -1.190487 0.000095 18 8 0 -2.757972 -0.632556 0.000003 19 8 0 -0.865729 -2.460868 0.000122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487491 0.000000 3 C 2.526759 1.473642 0.000000 4 C 2.875828 2.469983 1.346909 0.000000 5 C 2.469983 2.875828 2.438253 1.458546 0.000000 6 C 1.473642 2.526759 2.832214 2.438253 1.346909 7 C 1.343444 2.486019 3.780562 4.218728 3.675235 8 C 2.486019 1.343444 2.441661 3.675236 4.218728 9 H 3.498993 2.187840 1.090376 2.129810 3.441992 10 H 3.963826 3.472392 2.135366 1.089512 2.184109 11 H 3.472392 3.963826 3.393796 2.184109 1.089512 12 H 2.187840 3.498993 3.922484 3.441992 2.129810 13 H 2.140687 2.769812 4.219090 4.918829 4.600617 14 H 2.769812 2.140687 3.452333 4.600617 4.918829 15 H 2.138060 3.486993 4.664617 4.879695 4.046141 16 H 3.486992 2.138059 2.703940 4.046142 4.879695 17 S 3.444386 3.444392 3.473110 3.508635 3.508645 18 O 4.435587 4.435618 4.046385 3.677488 3.677468 19 O 3.790892 3.790911 4.238487 4.605087 4.605086 6 7 8 9 10 6 C 0.000000 7 C 2.441660 0.000000 8 C 3.780562 2.941496 0.000000 9 H 3.922484 4.658537 2.637651 0.000000 10 H 3.393796 5.305944 4.574549 2.494597 0.000000 11 H 2.135366 4.574548 5.305944 4.305571 2.456759 12 H 1.090376 2.637651 4.658537 5.012674 4.305571 13 H 3.452333 1.080799 2.697630 4.923141 6.003105 14 H 4.219090 2.697630 1.080798 3.718425 5.561917 15 H 2.703940 1.079878 4.021312 5.614448 5.938907 16 H 4.664617 4.021312 1.079878 2.439663 4.768489 17 S 3.473124 4.156967 4.156996 4.048704 4.097240 18 O 4.046343 5.301140 5.301210 4.555406 3.925822 19 O 4.238478 4.105740 4.105799 4.718579 5.309098 11 12 13 14 15 11 H 0.000000 12 H 2.494597 0.000000 13 H 5.561917 3.718425 0.000000 14 H 6.003106 4.923141 2.076862 0.000000 15 H 4.768488 2.439663 1.800367 3.719620 0.000000 16 H 5.938907 5.614448 3.719620 1.800367 5.101084 17 S 4.097258 4.048728 4.650035 4.650076 4.655609 18 O 3.925794 4.555344 5.923119 5.923183 5.703578 19 O 5.309099 4.718567 4.316066 4.316134 4.605990 16 17 18 19 16 H 0.000000 17 S 4.655641 0.000000 18 O 5.703678 1.406318 0.000000 19 O 4.606065 1.405515 2.631218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2152013 0.7856987 0.6783982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3669332620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000407 0.000533 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 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) = -0.121082872504E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.77D-05 Max=9.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.00D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.15D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.41D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.16D-09 Max=7.73D-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 0.000138141 0.000179480 -0.000001709 2 6 0.000138147 0.000179486 0.000001690 3 6 0.000200940 0.000250343 -0.000001690 4 6 0.000254177 0.000307467 0.000000860 5 6 0.000254164 0.000307451 -0.000000897 6 6 0.000200922 0.000250324 0.000001662 7 6 0.000082017 0.000120819 0.000002311 8 6 0.000082023 0.000120821 -0.000002323 9 1 0.000017054 0.000021067 -0.000000081 10 1 0.000025975 0.000029531 -0.000000265 11 1 0.000025973 0.000029528 0.000000261 12 1 0.000017051 0.000021063 0.000000078 13 1 0.000002151 0.000006619 -0.000000209 14 1 0.000002149 0.000006618 0.000000208 15 1 0.000007053 0.000010158 0.000000196 16 1 0.000007054 0.000010158 -0.000000197 17 16 -0.000676757 -0.000955766 0.000000263 18 8 -0.000279406 -0.000346724 -0.000000078 19 8 -0.000498830 -0.000548443 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955766 RMS 0.000221398 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 = 0.000000003 at pt 62 Maximum DWI gradient std dev = 0.001295997 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 12.61904 # 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 1.491273 0.422642 -0.743773 2 6 0 1.491297 0.422727 0.743709 3 6 0 0.514919 1.298069 1.416038 4 6 0 -0.351347 2.067433 0.729168 5 6 0 -0.351360 2.067361 -0.729362 6 6 0 0.514890 1.297925 -1.416171 7 6 0 2.329218 -0.335140 -1.470726 8 6 0 2.329282 -0.334951 1.470723 9 1 0 0.532436 1.294837 2.506260 10 1 0 -1.075238 2.710782 1.228264 11 1 0 -1.075255 2.710665 -1.228509 12 1 0 0.532388 1.294585 -2.506393 13 1 0 3.062864 -1.000698 -1.038405 14 1 0 3.062932 -1.000541 1.038454 15 1 0 2.338323 -0.345099 -2.550519 16 1 0 2.338422 -0.344786 2.550516 17 16 0 -1.474983 -1.201649 0.000098 18 8 0 -2.764522 -0.640591 0.000001 19 8 0 -0.877430 -2.473832 0.000120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487482 0.000000 3 C 2.526742 1.473623 0.000000 4 C 2.875786 2.469941 1.346896 0.000000 5 C 2.469941 2.875786 2.438235 1.458530 0.000000 6 C 1.473623 2.526742 2.832210 2.438235 1.346896 7 C 1.343445 2.486000 3.780537 4.218687 3.675205 8 C 2.486000 1.343445 2.441651 3.675205 4.218687 9 H 3.498972 2.187825 1.090367 2.129797 3.441967 10 H 3.963772 3.472332 2.135325 1.089500 2.184099 11 H 3.472332 3.963772 3.393775 2.184099 1.089500 12 H 2.187825 3.498972 3.922472 3.441967 2.129797 13 H 2.140702 2.769818 4.219082 4.918799 4.600590 14 H 2.769818 2.140702 3.452325 4.600590 4.918799 15 H 2.138048 3.486968 4.664588 4.879650 4.046106 16 H 3.486968 2.138048 2.703919 4.046106 4.879650 17 S 3.462708 3.462713 3.494737 3.532846 3.532856 18 O 4.449209 4.449241 4.064270 3.699796 3.699774 19 O 3.814930 3.814951 4.262710 4.629402 4.629399 6 7 8 9 10 6 C 0.000000 7 C 2.441651 0.000000 8 C 3.780537 2.941449 0.000000 9 H 3.922472 4.658505 2.637651 0.000000 10 H 3.393775 5.305893 4.574498 2.494552 0.000000 11 H 2.135325 4.574498 5.305893 4.305547 2.456772 12 H 1.090367 2.637652 4.658505 5.012653 4.305547 13 H 3.452325 1.080790 2.697607 4.923129 6.003063 14 H 4.219082 2.697607 1.080790 3.718417 5.561869 15 H 2.703919 1.079877 4.021264 5.614413 5.938855 16 H 4.664588 4.021264 1.079877 2.439654 4.768430 17 S 3.494752 4.169665 4.169693 4.067311 4.120110 18 O 4.064226 5.310605 5.310676 4.571339 3.948925 19 O 4.262697 4.125528 4.125589 4.740392 5.331762 11 12 13 14 15 11 H 0.000000 12 H 2.494552 0.000000 13 H 5.561869 3.718417 0.000000 14 H 6.003063 4.923129 2.076859 0.000000 15 H 4.768429 2.439654 1.800350 3.719596 0.000000 16 H 5.938855 5.614413 3.719596 1.800350 5.101035 17 S 4.120128 4.067337 4.659499 4.659539 4.666972 18 O 3.948895 4.571273 5.930126 5.930191 5.712398 19 O 5.331760 4.740376 4.332964 4.333032 4.623670 16 17 18 19 16 H 0.000000 17 S 4.667002 0.000000 18 O 5.712501 1.406306 0.000000 19 O 4.623749 1.405531 2.630948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2132480 0.7792974 0.6730153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9831902218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000409 0.000534 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 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) = -0.122119435393E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.06D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.95D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.38D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=7.66D-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 0.000131548 0.000170603 -0.000001631 2 6 0.000131554 0.000170609 0.000001613 3 6 0.000189947 0.000236317 -0.000001653 4 6 0.000240318 0.000289933 0.000000882 5 6 0.000240306 0.000289918 -0.000000916 6 6 0.000189926 0.000236295 0.000001626 7 6 0.000079609 0.000116634 0.000002151 8 6 0.000079615 0.000116637 -0.000002162 9 1 0.000016095 0.000019854 -0.000000081 10 1 0.000024555 0.000027779 -0.000000262 11 1 0.000024553 0.000027777 0.000000258 12 1 0.000016092 0.000019851 0.000000079 13 1 0.000002278 0.000006564 -0.000000201 14 1 0.000002278 0.000006564 0.000000200 15 1 0.000006845 0.000009810 0.000000184 16 1 0.000006847 0.000009811 -0.000000185 17 16 -0.000640388 -0.000907224 0.000000274 18 8 -0.000261974 -0.000325157 -0.000000085 19 8 -0.000480002 -0.000522576 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907224 RMS 0.000210080 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 = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.001360587 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 12.89339 # 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 1.495585 0.428275 -0.743769 2 6 0 1.495609 0.428361 0.743704 3 6 0 0.521168 1.305826 1.416036 4 6 0 -0.343497 2.076962 0.729159 5 6 0 -0.343510 2.076890 -0.729355 6 6 0 0.521139 1.305681 -1.416170 7 6 0 2.331909 -0.331315 -1.470704 8 6 0 2.331974 -0.331126 1.470700 9 1 0 0.538688 1.302572 2.506250 10 1 0 -1.065954 2.721890 1.228270 11 1 0 -1.065972 2.721772 -1.228516 12 1 0 0.538640 1.302319 -2.506384 13 1 0 3.064185 -0.998382 -1.038405 14 1 0 3.064252 -0.998225 1.038454 15 1 0 2.341051 -0.341223 -2.550496 16 1 0 2.341151 -0.340909 2.550493 17 16 0 -1.482883 -1.212812 0.000102 18 8 0 -2.771005 -0.648524 -0.000001 19 8 0 -0.889287 -2.486869 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487473 0.000000 3 C 2.526725 1.473605 0.000000 4 C 2.875745 2.469901 1.346884 0.000000 5 C 2.469901 2.875745 2.438218 1.458514 0.000000 6 C 1.473605 2.526725 2.832206 2.438218 1.346884 7 C 1.343447 2.485982 3.780513 4.218648 3.675175 8 C 2.485982 1.343447 2.441643 3.675175 4.218648 9 H 3.498953 2.187810 1.090360 2.129784 3.441944 10 H 3.963721 3.472274 2.135287 1.089489 2.184089 11 H 3.472274 3.963722 3.393755 2.184089 1.089489 12 H 2.187810 3.498953 3.922461 3.441944 2.129784 13 H 2.140716 2.769826 4.219074 4.918772 4.600564 14 H 2.769826 2.140716 3.452317 4.600564 4.918772 15 H 2.138037 3.486945 4.664560 4.879606 4.046071 16 H 3.486945 2.138037 2.703898 4.046071 4.879606 17 S 3.481061 3.481065 3.516337 3.557012 3.557023 18 O 4.462788 4.462822 4.082040 3.721928 3.721904 19 O 3.839147 3.839169 4.287043 4.653809 4.653805 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780513 2.941404 0.000000 9 H 3.922460 4.658475 2.637652 0.000000 10 H 3.393755 5.305845 4.574450 2.494508 0.000000 11 H 2.135287 4.574450 5.305845 4.305524 2.456786 12 H 1.090360 2.637652 4.658475 5.012634 4.305524 13 H 3.452317 1.080781 2.697586 4.923119 6.003023 14 H 4.219074 2.697586 1.080781 3.718409 5.561824 15 H 2.703898 1.079876 4.021219 5.614379 5.938805 16 H 4.664560 4.021218 1.079876 2.439644 4.768372 17 S 3.516353 4.182457 4.182483 4.085913 4.142958 18 O 4.081993 5.320086 5.320159 4.587171 3.971843 19 O 4.287028 4.145580 4.145643 4.762318 5.354506 11 12 13 14 15 11 H 0.000000 12 H 2.494508 0.000000 13 H 5.561824 3.718409 0.000000 14 H 6.003023 4.923119 2.076859 0.000000 15 H 4.768372 2.439644 1.800333 3.719575 0.000000 16 H 5.938806 5.614379 3.719575 1.800333 5.100988 17 S 4.142977 4.085940 4.669080 4.669118 4.678428 18 O 3.971811 4.587101 5.937182 5.937247 5.721239 19 O 5.354503 4.762297 4.350180 4.350250 4.641606 16 17 18 19 16 H 0.000000 17 S 4.678456 0.000000 18 O 5.721345 1.406299 0.000000 19 O 4.641690 1.405553 2.630661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114076 0.7729067 0.6676805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6022408370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000411 0.000535 0.000000 Rot= 1.000000 0.000000 0.000000 0.000029 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) = -0.123102012566E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.68D-05 Max=9.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=5.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.90D-07 Max=6.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.34D-08 Max=3.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.04D-09 Max=7.58D-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 0.000125109 0.000161895 -0.000001546 2 6 0.000125118 0.000161905 0.000001531 3 6 0.000179244 0.000222643 -0.000001608 4 6 0.000226710 0.000272769 0.000000891 5 6 0.000226698 0.000272754 -0.000000925 6 6 0.000179221 0.000222619 0.000001583 7 6 0.000077201 0.000112398 0.000001998 8 6 0.000077206 0.000112399 -0.000002009 9 1 0.000015165 0.000018677 -0.000000081 10 1 0.000023156 0.000026065 -0.000000257 11 1 0.000023154 0.000026063 0.000000254 12 1 0.000015161 0.000018673 0.000000079 13 1 0.000002396 0.000006490 -0.000000191 14 1 0.000002395 0.000006490 0.000000191 15 1 0.000006639 0.000009460 0.000000172 16 1 0.000006640 0.000009460 -0.000000173 17 16 -0.000605177 -0.000859784 0.000000284 18 8 -0.000245031 -0.000304152 -0.000000092 19 8 -0.000461002 -0.000496824 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859784 RMS 0.000198999 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 = 0.000000003 at pt 16 Maximum DWI gradient std dev = 0.001436834 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 13.16775 # 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 1.499918 0.433919 -0.743765 2 6 0 1.499942 0.434005 0.743700 3 6 0 0.527397 1.313540 1.416034 4 6 0 -0.335681 2.086427 0.729152 5 6 0 -0.335694 2.086354 -0.729348 6 6 0 0.527367 1.313394 -1.416169 7 6 0 2.334665 -0.327422 -1.470682 8 6 0 2.334730 -0.327234 1.470678 9 1 0 0.544910 1.310255 2.506241 10 1 0 -1.056725 2.732906 1.228276 11 1 0 -1.056744 2.732787 -1.228524 12 1 0 0.544860 1.310000 -2.506376 13 1 0 3.065607 -0.995951 -1.038406 14 1 0 3.065674 -0.995795 1.038456 15 1 0 2.343846 -0.337275 -2.550474 16 1 0 2.343946 -0.336961 2.550470 17 16 0 -1.490768 -1.223975 0.000105 18 8 0 -2.777420 -0.656349 -0.000004 19 8 0 -0.901301 -2.499977 0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487465 0.000000 3 C 2.526709 1.473587 0.000000 4 C 2.875706 2.469862 1.346872 0.000000 5 C 2.469862 2.875706 2.438202 1.458500 0.000000 6 C 1.473587 2.526709 2.832203 2.438202 1.346872 7 C 1.343448 2.485965 3.780490 4.218611 3.675148 8 C 2.485965 1.343448 2.441634 3.675148 4.218612 9 H 3.498934 2.187796 1.090353 2.129772 3.441922 10 H 3.963673 3.472219 2.135250 1.089479 2.184080 11 H 3.472219 3.963673 3.393736 2.184080 1.089479 12 H 2.187796 3.498934 3.922450 3.441922 2.129772 13 H 2.140730 2.769835 4.219068 4.918747 4.600540 14 H 2.769834 2.140730 3.452310 4.600540 4.918747 15 H 2.138025 3.486922 4.664532 4.879563 4.046037 16 H 3.486922 2.138025 2.703878 4.046037 4.879563 17 S 3.499451 3.499454 3.537912 3.581130 3.581142 18 O 4.476325 4.476359 4.099687 3.743871 3.743846 19 O 3.863542 3.863565 4.311486 4.678303 4.678297 6 7 8 9 10 6 C 0.000000 7 C 2.441634 0.000000 8 C 3.780490 2.941361 0.000000 9 H 3.922450 4.658447 2.637653 0.000000 10 H 3.393736 5.305799 4.574404 2.494467 0.000000 11 H 2.135250 4.574404 5.305800 4.305503 2.456800 12 H 1.090353 2.637653 4.658447 5.012616 4.305503 13 H 3.452310 1.080773 2.697567 4.923111 6.002986 14 H 4.219068 2.697567 1.080773 3.718401 5.561781 15 H 2.703877 1.079875 4.021175 5.614346 5.938757 16 H 4.664532 4.021175 1.079875 2.439633 4.768317 17 S 3.537929 4.195349 4.195374 4.104512 4.165777 18 O 4.099637 5.329587 5.329662 4.602898 3.994560 19 O 4.311467 4.165898 4.165965 4.784356 5.377322 11 12 13 14 15 11 H 0.000000 12 H 2.494466 0.000000 13 H 5.561781 3.718401 0.000000 14 H 6.002986 4.923111 2.076862 0.000000 15 H 4.768316 2.439633 1.800317 3.719556 0.000000 16 H 5.938758 5.614346 3.719556 1.800317 5.100944 17 S 4.165798 4.104541 4.678787 4.678824 4.689984 18 O 3.994524 4.602822 5.944289 5.944356 5.730102 19 O 5.377316 4.784329 4.367720 4.367791 4.659802 16 17 18 19 16 H 0.000000 17 S 4.690009 0.000000 18 O 5.730211 1.406298 0.000000 19 O 4.659890 1.405579 2.630359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2096753 0.7665303 0.6623937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2240754611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000413 0.000535 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124031683513E-01 A.U. after 11 cycles NFock= 10 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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.64D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.84D-07 Max=6.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.13D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.31D-08 Max=3.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.50D-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 0.000118817 0.000153352 -0.000001467 2 6 0.000118823 0.000153358 0.000001452 3 6 0.000168822 0.000209329 -0.000001553 4 6 0.000213371 0.000255997 0.000000899 5 6 0.000213358 0.000255980 -0.000000930 6 6 0.000168796 0.000209301 0.000001531 7 6 0.000074788 0.000108123 0.000001854 8 6 0.000074794 0.000108128 -0.000001864 9 1 0.000014260 0.000017532 -0.000000080 10 1 0.000021779 0.000024392 -0.000000253 11 1 0.000021776 0.000024389 0.000000249 12 1 0.000014256 0.000017528 0.000000078 13 1 0.000002501 0.000006398 -0.000000182 14 1 0.000002501 0.000006397 0.000000182 15 1 0.000006431 0.000009105 0.000000161 16 1 0.000006433 0.000009106 -0.000000161 17 16 -0.000571070 -0.000813448 0.000000296 18 8 -0.000228553 -0.000283713 -0.000000101 19 8 -0.000441885 -0.000471254 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813448 RMS 0.000188157 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.001528381 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 13.44211 # 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 1.504273 0.439576 -0.743761 2 6 0 1.504298 0.439662 0.743696 3 6 0 0.533605 1.321210 1.416032 4 6 0 -0.327902 2.095824 0.729144 5 6 0 -0.327916 2.095750 -0.729342 6 6 0 0.533574 1.321064 -1.416168 7 6 0 2.337489 -0.323460 -1.470662 8 6 0 2.337554 -0.323271 1.470658 9 1 0 0.551102 1.317885 2.506232 10 1 0 -1.047555 2.743823 1.228282 11 1 0 -1.047575 2.743703 -1.228531 12 1 0 0.551051 1.317628 -2.506368 13 1 0 3.067135 -0.993403 -1.038409 14 1 0 3.067202 -0.993247 1.038458 15 1 0 2.346711 -0.333255 -2.550453 16 1 0 2.346813 -0.332941 2.550449 17 16 0 -1.498639 -1.235142 0.000110 18 8 0 -2.783763 -0.664057 -0.000007 19 8 0 -0.913472 -2.513153 0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487457 0.000000 3 C 2.526694 1.473570 0.000000 4 C 2.875669 2.469826 1.346861 0.000000 5 C 2.469826 2.875669 2.438187 1.458485 0.000000 6 C 1.473570 2.526694 2.832200 2.438187 1.346861 7 C 1.343449 2.485949 3.780469 4.218577 3.675121 8 C 2.485949 1.343449 2.441626 3.675122 4.218577 9 H 3.498917 2.187782 1.090346 2.129761 3.441901 10 H 3.963627 3.472166 2.135215 1.089469 2.184072 11 H 3.472166 3.963627 3.393719 2.184072 1.089469 12 H 2.187782 3.498917 3.922440 3.441901 2.129761 13 H 2.140743 2.769844 4.219063 4.918724 4.600518 14 H 2.769843 2.140743 3.452302 4.600518 4.918724 15 H 2.138014 3.486900 4.664506 4.879522 4.046003 16 H 3.486900 2.138014 2.703857 4.046004 4.879522 17 S 3.517883 3.517885 3.559464 3.605197 3.605209 18 O 4.489814 4.489851 4.117205 3.765615 3.765588 19 O 3.888116 3.888142 4.336036 4.702877 4.702868 6 7 8 9 10 6 C 0.000000 7 C 2.441626 0.000000 8 C 3.780469 2.941320 0.000000 9 H 3.922440 4.658420 2.637654 0.000000 10 H 3.393719 5.305756 4.574361 2.494426 0.000000 11 H 2.135215 4.574361 5.305757 4.305483 2.456813 12 H 1.090346 2.637654 4.658420 5.012600 4.305483 13 H 3.452302 1.080764 2.697551 4.923104 6.002951 14 H 4.219063 2.697551 1.080764 3.718393 5.561740 15 H 2.703856 1.079874 4.021133 5.614315 5.938711 16 H 4.664506 4.021133 1.079874 2.439622 4.768263 17 S 3.559482 4.208350 4.208372 4.123109 4.188561 18 O 4.117152 5.339106 5.339183 4.618512 4.017058 19 O 4.336013 4.186488 4.186557 4.806503 5.400202 11 12 13 14 15 11 H 0.000000 12 H 2.494426 0.000000 13 H 5.561740 3.718393 0.000000 14 H 6.002952 4.923104 2.076867 0.000000 15 H 4.768263 2.439622 1.800301 3.719540 0.000000 16 H 5.938712 5.614315 3.719540 1.800301 5.100902 17 S 4.188582 4.123141 4.688630 4.688665 4.701647 18 O 4.017020 4.618431 5.951450 5.951518 5.738987 19 O 5.400193 4.806470 4.385590 4.385663 4.678261 16 17 18 19 16 H 0.000000 17 S 4.701669 0.000000 18 O 5.739100 1.406301 0.000000 19 O 4.678355 1.405608 2.630047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2080461 0.7601714 0.6571543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8486875421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000415 0.000536 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 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) = -0.124909564427E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.61D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.13D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.28D-08 Max=3.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.99D-09 Max=7.42D-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 0.000112667 0.000144985 -0.000001384 2 6 0.000112675 0.000144994 0.000001370 3 6 0.000158676 0.000196371 -0.000001495 4 6 0.000200315 0.000239639 0.000000902 5 6 0.000200301 0.000239621 -0.000000931 6 6 0.000158648 0.000196343 0.000001473 7 6 0.000072360 0.000103813 0.000001713 8 6 0.000072366 0.000103817 -0.000001722 9 1 0.000013386 0.000016426 -0.000000079 10 1 0.000020428 0.000022764 -0.000000245 11 1 0.000020426 0.000022762 0.000000242 12 1 0.000013382 0.000016422 0.000000077 13 1 0.000002598 0.000006290 -0.000000171 14 1 0.000002597 0.000006291 0.000000171 15 1 0.000006222 0.000008745 0.000000150 16 1 0.000006223 0.000008746 -0.000000151 17 16 -0.000538035 -0.000768254 0.000000307 18 8 -0.000212512 -0.000263866 -0.000000109 19 8 -0.000422722 -0.000445909 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768254 RMS 0.000177563 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.001640950 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 13.71647 # 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 1.508654 0.445245 -0.743758 2 6 0 1.508679 0.445332 0.743692 3 6 0 0.539792 1.328836 1.416030 4 6 0 -0.320164 2.105147 0.729137 5 6 0 -0.320178 2.105073 -0.729335 6 6 0 0.539760 1.328688 -1.416167 7 6 0 2.340385 -0.319427 -1.470643 8 6 0 2.340451 -0.319237 1.470638 9 1 0 0.557265 1.325461 2.506224 10 1 0 -1.038452 2.754634 1.228288 11 1 0 -1.038474 2.754512 -1.228539 12 1 0 0.557212 1.325202 -2.506361 13 1 0 3.068776 -0.990735 -1.038412 14 1 0 3.068842 -0.990580 1.038461 15 1 0 2.349651 -0.329161 -2.550433 16 1 0 2.349753 -0.328846 2.550428 17 16 0 -1.506500 -1.246313 0.000114 18 8 0 -2.790032 -0.671642 -0.000010 19 8 0 -0.925803 -2.526397 0.000108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487450 0.000000 3 C 2.526680 1.473554 0.000000 4 C 2.875634 2.469791 1.346850 0.000000 5 C 2.469791 2.875634 2.438173 1.458472 0.000000 6 C 1.473554 2.526680 2.832197 2.438173 1.346850 7 C 1.343451 2.485934 3.780448 4.218544 3.675097 8 C 2.485934 1.343451 2.441618 3.675097 4.218544 9 H 3.498901 2.187770 1.090339 2.129750 3.441882 10 H 3.963583 3.472116 2.135182 1.089460 2.184064 11 H 3.472116 3.963584 3.393703 2.184064 1.089460 12 H 2.187770 3.498901 3.922432 3.441882 2.129750 13 H 2.140757 2.769853 4.219059 4.918702 4.600496 14 H 2.769853 2.140757 3.452295 4.600497 4.918702 15 H 2.138002 3.486880 4.664480 4.879482 4.045971 16 H 3.486879 2.138002 2.703836 4.045971 4.879482 17 S 3.536363 3.536364 3.580994 3.629208 3.629221 18 O 4.503254 4.503292 4.134587 3.787144 3.787115 19 O 3.912872 3.912900 4.360691 4.727524 4.727514 6 7 8 9 10 6 C 0.000000 7 C 2.441618 0.000000 8 C 3.780448 2.941280 0.000000 9 H 3.922432 4.658395 2.637655 0.000000 10 H 3.393703 5.305715 4.574320 2.494388 0.000000 11 H 2.135182 4.574320 5.305716 4.305465 2.456827 12 H 1.090339 2.637655 4.658395 5.012585 4.305464 13 H 3.452295 1.080755 2.697536 4.923098 6.002919 14 H 4.219059 2.697536 1.080755 3.718385 5.561701 15 H 2.703835 1.079874 4.021093 5.614285 5.938667 16 H 4.664480 4.021093 1.079873 2.439610 4.768211 17 S 3.581014 4.221465 4.221485 4.141706 4.211301 18 O 4.134529 5.348644 5.348724 4.634008 4.039321 19 O 4.360664 4.207352 4.207425 4.828759 5.423136 11 12 13 14 15 11 H 0.000000 12 H 2.494388 0.000000 13 H 5.561701 3.718385 0.000000 14 H 6.002920 4.923098 2.076874 0.000000 15 H 4.768210 2.439610 1.800285 3.719525 0.000000 16 H 5.938667 5.614285 3.719526 1.800285 5.100861 17 S 4.211323 4.141740 4.698617 4.698650 4.713423 18 O 4.039279 4.633920 5.958668 5.958737 5.747894 19 O 5.423124 4.828719 4.403798 4.403873 4.696988 16 17 18 19 16 H 0.000000 17 S 4.713442 0.000000 18 O 5.748011 1.406308 0.000000 19 O 4.697087 1.405640 2.629727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2065153 0.7538334 0.6519622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4760749604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000417 0.000536 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 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) = -0.125736827082E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.03D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.58D-05 Max=8.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.74D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.12D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.25D-08 Max=3.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.99D-09 Max=7.35D-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 0.000106658 0.000136803 -0.000001304 2 6 0.000106667 0.000136813 0.000001291 3 6 0.000148827 0.000183799 -0.000001428 4 6 0.000187558 0.000223725 0.000000896 5 6 0.000187544 0.000223707 -0.000000923 6 6 0.000148798 0.000183769 0.000001408 7 6 0.000069913 0.000099478 0.000001579 8 6 0.000069920 0.000099485 -0.000001588 9 1 0.000012536 0.000015352 -0.000000077 10 1 0.000019104 0.000021181 -0.000000237 11 1 0.000019101 0.000021178 0.000000235 12 1 0.000012532 0.000015348 0.000000076 13 1 0.000002679 0.000006164 -0.000000160 14 1 0.000002677 0.000006164 0.000000160 15 1 0.000006011 0.000008383 0.000000140 16 1 0.000006013 0.000008385 -0.000000140 17 16 -0.000506046 -0.000724213 0.000000326 18 8 -0.000196925 -0.000244630 -0.000000121 19 8 -0.000403566 -0.000420890 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724213 RMS 0.000167226 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 = 0.000000003 at pt 18 Maximum DWI gradient std dev = 0.001771917 at pt 143 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 13.99083 # 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 1.513061 0.450928 -0.743755 2 6 0 1.513087 0.451015 0.743688 3 6 0 0.545958 1.336416 1.416029 4 6 0 -0.312471 2.114393 0.729130 5 6 0 -0.312486 2.114318 -0.729330 6 6 0 0.545925 1.336266 -1.416166 7 6 0 2.343357 -0.315320 -1.470624 8 6 0 2.343423 -0.315130 1.470619 9 1 0 0.563399 1.332983 2.506217 10 1 0 -1.029422 2.765331 1.228294 11 1 0 -1.029445 2.765208 -1.228546 12 1 0 0.563343 1.332721 -2.506355 13 1 0 3.070533 -0.987944 -1.038417 14 1 0 3.070599 -0.987789 1.038466 15 1 0 2.352668 -0.324991 -2.550413 16 1 0 2.352771 -0.324675 2.550409 17 16 0 -1.514352 -1.257491 0.000120 18 8 0 -2.796221 -0.679095 -0.000014 19 8 0 -0.938295 -2.539707 0.000104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487444 0.000000 3 C 2.526667 1.473538 0.000000 4 C 2.875600 2.469757 1.346841 0.000000 5 C 2.469757 2.875600 2.438160 1.458460 0.000000 6 C 1.473538 2.526667 2.832195 2.438159 1.346841 7 C 1.343452 2.485920 3.780428 4.218512 3.675073 8 C 2.485920 1.343452 2.441611 3.675073 4.218513 9 H 3.498886 2.187757 1.090333 2.129739 3.441863 10 H 3.963542 3.472067 2.135150 1.089451 2.184057 11 H 3.472067 3.963542 3.393688 2.184057 1.089451 12 H 2.187757 3.498886 3.922424 3.441863 2.129739 13 H 2.140770 2.769863 4.219056 4.918682 4.600477 14 H 2.769863 2.140770 3.452288 4.600477 4.918682 15 H 2.137990 3.486859 4.664455 4.879443 4.045939 16 H 3.486859 2.137990 2.703815 4.045939 4.879443 17 S 3.554895 3.554895 3.602503 3.653160 3.653174 18 O 4.516638 4.516678 4.151822 3.808444 3.808412 19 O 3.937813 3.937843 4.385450 4.752239 4.752227 6 7 8 9 10 6 C 0.000000 7 C 2.441611 0.000000 8 C 3.780428 2.941243 0.000000 9 H 3.922424 4.658371 2.637656 0.000000 10 H 3.393688 5.305677 4.574281 2.494351 0.000000 11 H 2.135150 4.574281 5.305677 4.305447 2.456841 12 H 1.090333 2.637656 4.658371 5.012572 4.305447 13 H 3.452288 1.080745 2.697522 4.923094 6.002889 14 H 4.219056 2.697522 1.080745 3.718377 5.561665 15 H 2.703814 1.079873 4.021055 5.614256 5.938624 16 H 4.664455 4.021054 1.079873 2.439598 4.768160 17 S 3.602525 4.234702 4.234719 4.160304 4.233990 18 O 4.151760 5.358199 5.358281 4.649377 4.061329 19 O 4.385419 4.228496 4.228573 4.851125 5.446116 11 12 13 14 15 11 H 0.000000 12 H 2.494350 0.000000 13 H 5.561665 3.718378 0.000000 14 H 6.002890 4.923094 2.076882 0.000000 15 H 4.768160 2.439598 1.800269 3.719513 0.000000 16 H 5.938624 5.614256 3.719513 1.800269 5.100822 17 S 4.234013 4.160341 4.708756 4.708787 4.725317 18 O 4.061282 4.649282 5.965943 5.966013 5.756821 19 O 5.446100 4.851077 4.422351 4.422428 4.715988 16 17 18 19 16 H 0.000000 17 S 4.725332 0.000000 18 O 5.756943 1.406318 0.000000 19 O 4.716094 1.405674 2.629404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050783 0.7475195 0.6468171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.1062392895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000419 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000023 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) = -0.126514711483E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.06D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.69D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.12D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.21D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.97D-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 0.000100795 0.000128816 -0.000001221 2 6 0.000100805 0.000128825 0.000001209 3 6 0.000139266 0.000171618 -0.000001355 4 6 0.000175131 0.000208285 0.000000886 5 6 0.000175112 0.000208261 -0.000000912 6 6 0.000139236 0.000171586 0.000001337 7 6 0.000067441 0.000095126 0.000001451 8 6 0.000067451 0.000095135 -0.000001459 9 1 0.000011716 0.000014319 -0.000000075 10 1 0.000017812 0.000019651 -0.000000229 11 1 0.000017809 0.000019648 0.000000226 12 1 0.000011712 0.000014314 0.000000073 13 1 0.000002749 0.000006025 -0.000000148 14 1 0.000002747 0.000006024 0.000000148 15 1 0.000005795 0.000008018 0.000000129 16 1 0.000005797 0.000008020 -0.000000130 17 16 -0.000475094 -0.000681376 0.000000339 18 8 -0.000181778 -0.000226054 -0.000000130 19 8 -0.000384501 -0.000396240 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681376 RMS 0.000157159 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 = 0.000000003 at pt 33 Maximum DWI gradient std dev = 0.001930708 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 14.26519 # 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 1.517498 0.456625 -0.743753 2 6 0 1.517524 0.456713 0.743685 3 6 0 0.552102 1.343948 1.416028 4 6 0 -0.304828 2.123556 0.729123 5 6 0 -0.304844 2.123480 -0.729324 6 6 0 0.552068 1.343797 -1.416166 7 6 0 2.346409 -0.311137 -1.470606 8 6 0 2.346475 -0.310947 1.470600 9 1 0 0.569503 1.340451 2.506211 10 1 0 -1.020472 2.775906 1.228300 11 1 0 -1.020497 2.775781 -1.228554 12 1 0 0.569445 1.340186 -2.506349 13 1 0 3.072412 -0.985027 -1.038422 14 1 0 3.072478 -0.984872 1.038471 15 1 0 2.355767 -0.320743 -2.550394 16 1 0 2.355871 -0.320426 2.550390 17 16 0 -1.522199 -1.268678 0.000126 18 8 0 -2.802327 -0.686408 -0.000019 19 8 0 -0.950952 -2.553082 0.000099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487438 0.000000 3 C 2.526654 1.473523 0.000000 4 C 2.875568 2.469725 1.346831 0.000000 5 C 2.469725 2.875568 2.438147 1.458448 0.000000 6 C 1.473523 2.526654 2.832194 2.438147 1.346831 7 C 1.343454 2.485906 3.780410 4.218483 3.675051 8 C 2.485906 1.343454 2.441605 3.675051 4.218483 9 H 3.498872 2.187746 1.090327 2.129729 3.441846 10 H 3.963502 3.472021 2.135119 1.089443 2.184051 11 H 3.472021 3.963502 3.393674 2.184051 1.089443 12 H 2.187746 3.498872 3.922417 3.441846 2.129729 13 H 2.140782 2.769873 4.219053 4.918664 4.600458 14 H 2.769873 2.140782 3.452281 4.600458 4.918664 15 H 2.137978 3.486840 4.664430 4.879406 4.045908 16 H 3.486840 2.137978 2.703794 4.045908 4.879406 17 S 3.573483 3.573482 3.623992 3.677048 3.677063 18 O 4.529961 4.530003 4.168900 3.829497 3.829462 19 O 3.962940 3.962973 4.410314 4.777018 4.777002 6 7 8 9 10 6 C 0.000000 7 C 2.441604 0.000000 8 C 3.780410 2.941207 0.000000 9 H 3.922417 4.658348 2.637657 0.000000 10 H 3.393674 5.305641 4.574244 2.494315 0.000000 11 H 2.135119 4.574244 5.305641 4.305431 2.456854 12 H 1.090327 2.637657 4.658348 5.012560 4.305431 13 H 3.452281 1.080736 2.697510 4.923091 6.002862 14 H 4.219053 2.697510 1.080736 3.718369 5.561630 15 H 2.703793 1.079872 4.021018 5.614228 5.938582 16 H 4.664430 4.021018 1.079872 2.439585 4.768111 17 S 3.624016 4.248066 4.248080 4.178904 4.256619 18 O 4.168833 5.367768 5.367854 4.664609 4.083062 19 O 4.410277 4.249927 4.250008 4.873600 5.469134 11 12 13 14 15 11 H 0.000000 12 H 2.494315 0.000000 13 H 5.561630 3.718370 0.000000 14 H 6.002862 4.923090 2.076893 0.000000 15 H 4.768111 2.439585 1.800254 3.719502 0.000000 16 H 5.938583 5.614228 3.719502 1.800254 5.100784 17 S 4.256643 4.178943 4.719057 4.719085 4.737336 18 O 4.083010 4.664506 5.973275 5.973347 5.765766 19 O 5.469114 4.873544 4.441259 4.441339 4.735266 16 17 18 19 16 H 0.000000 17 S 4.737347 0.000000 18 O 5.765894 1.406330 0.000000 19 O 4.735379 1.405709 2.629080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2037308 0.7412329 0.6417191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.7391875131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000421 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 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) = -0.127244530826E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=8.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.11D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.18D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.96D-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 0.000095072 0.000121037 -0.000001141 2 6 0.000095083 0.000121050 0.000001130 3 6 0.000130019 0.000159841 -0.000001280 4 6 0.000163053 0.000193352 0.000000863 5 6 0.000163034 0.000193329 -0.000000887 6 6 0.000129983 0.000159805 0.000001263 7 6 0.000064949 0.000090773 0.000001327 8 6 0.000064958 0.000090781 -0.000001334 9 1 0.000010922 0.000013319 -0.000000072 10 1 0.000016551 0.000018172 -0.000000219 11 1 0.000016548 0.000018169 0.000000217 12 1 0.000010916 0.000013314 0.000000070 13 1 0.000002803 0.000005867 -0.000000137 14 1 0.000002801 0.000005866 0.000000137 15 1 0.000005581 0.000007655 0.000000120 16 1 0.000005583 0.000007657 -0.000000120 17 16 -0.000445175 -0.000639781 0.000000354 18 8 -0.000167084 -0.000208178 -0.000000140 19 8 -0.000365597 -0.000372028 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639781 RMS 0.000147376 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 = 0.000000003 at pt 20 Maximum DWI gradient std dev = 0.002120135 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 14.53955 # 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 1.521965 0.462337 -0.743750 2 6 0 1.521992 0.462426 0.743683 3 6 0 0.558224 1.351432 1.416027 4 6 0 -0.297238 2.132630 0.729117 5 6 0 -0.297255 2.132554 -0.729319 6 6 0 0.558188 1.351279 -1.416166 7 6 0 2.349544 -0.306878 -1.470589 8 6 0 2.349611 -0.306687 1.470583 9 1 0 0.575578 1.347864 2.506205 10 1 0 -1.011610 2.786351 1.228306 11 1 0 -1.011636 2.786224 -1.228561 12 1 0 0.575516 1.347595 -2.506344 13 1 0 3.074420 -0.981979 -1.038428 14 1 0 3.074485 -0.981825 1.038476 15 1 0 2.358950 -0.316416 -2.550376 16 1 0 2.359056 -0.316097 2.550371 17 16 0 -1.530042 -1.279875 0.000132 18 8 0 -2.808342 -0.693572 -0.000024 19 8 0 -0.963778 -2.566523 0.000093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487433 0.000000 3 C 2.526643 1.473508 0.000000 4 C 2.875538 2.469695 1.346823 0.000000 5 C 2.469695 2.875538 2.438135 1.458437 0.000000 6 C 1.473508 2.526643 2.832193 2.438135 1.346823 7 C 1.343456 2.485894 3.780392 4.218455 3.675030 8 C 2.485894 1.343456 2.441598 3.675031 4.218455 9 H 3.498859 2.187735 1.090322 2.129720 3.441829 10 H 3.963465 3.471977 2.135091 1.089435 2.184045 11 H 3.471977 3.963465 3.393661 2.184045 1.089435 12 H 2.187735 3.498859 3.922411 3.441829 2.129720 13 H 2.140794 2.769884 4.219051 4.918647 4.600440 14 H 2.769884 2.140794 3.452275 4.600440 4.918647 15 H 2.137966 3.486821 4.664406 4.879369 4.045878 16 H 3.486821 2.137966 2.703773 4.045878 4.879370 17 S 3.592132 3.592128 3.645461 3.700867 3.700883 18 O 4.543216 4.543261 4.185810 3.850287 3.850249 19 O 3.988260 3.988296 4.435283 4.801854 4.801835 6 7 8 9 10 6 C 0.000000 7 C 2.441598 0.000000 8 C 3.780393 2.941172 0.000000 9 H 3.922411 4.658327 2.637659 0.000000 10 H 3.393661 5.305606 4.574209 2.494281 0.000000 11 H 2.135090 4.574209 5.305607 4.305416 2.456867 12 H 1.090322 2.637659 4.658327 5.012548 4.305415 13 H 3.452275 1.080727 2.697499 4.923088 6.002836 14 H 4.219051 2.697499 1.080727 3.718362 5.561597 15 H 2.703772 1.079871 4.020982 5.614201 5.938543 16 H 4.664406 4.020982 1.079871 2.439572 4.768064 17 S 3.645487 4.261564 4.261575 4.197504 4.279180 18 O 4.185737 5.377349 5.377438 4.679696 4.104498 19 O 4.435239 4.271651 4.271738 4.896186 5.492182 11 12 13 14 15 11 H 0.000000 12 H 2.494280 0.000000 13 H 5.561597 3.718362 0.000000 14 H 6.002836 4.923088 2.076904 0.000000 15 H 4.768063 2.439572 1.800239 3.719492 0.000000 16 H 5.938543 5.614201 3.719492 1.800239 5.100748 17 S 4.279205 4.197547 4.729526 4.729551 4.749485 18 O 4.104441 4.679583 5.980664 5.980738 5.774725 19 O 5.492157 4.896119 4.460532 4.460613 4.754829 16 17 18 19 16 H 0.000000 17 S 4.749491 0.000000 18 O 5.774860 1.406344 0.000000 19 O 4.754952 1.405745 2.628757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2024685 0.7349766 0.6366681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3749316185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000423 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000020 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) = -0.127927676506E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.59D-07 Max=5.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.11D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.15D-08 Max=3.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.95D-09 Max=7.11D-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 0.000089506 0.000113473 -0.000001058 2 6 0.000089517 0.000113487 0.000001049 3 6 0.000121077 0.000148493 -0.000001198 4 6 0.000151347 0.000178945 0.000000845 5 6 0.000151329 0.000178920 -0.000000867 6 6 0.000121038 0.000148454 0.000001182 7 6 0.000062434 0.000086428 0.000001208 8 6 0.000062444 0.000086438 -0.000001214 9 1 0.000010160 0.000012361 -0.000000068 10 1 0.000015331 0.000016753 -0.000000209 11 1 0.000015327 0.000016750 0.000000206 12 1 0.000010154 0.000012355 0.000000067 13 1 0.000002844 0.000005698 -0.000000124 14 1 0.000002843 0.000005698 0.000000124 15 1 0.000005360 0.000007288 0.000000110 16 1 0.000005362 0.000007290 -0.000000111 17 16 -0.000416293 -0.000599469 0.000000373 18 8 -0.000152854 -0.000191049 -0.000000152 19 8 -0.000346927 -0.000348313 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599469 RMS 0.000137889 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 = 0.000000003 at pt 20 Maximum DWI gradient std dev = 0.002349851 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 14.81391 # 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 1.526465 0.468066 -0.743748 2 6 0 1.526493 0.468155 0.743680 3 6 0 0.564323 1.358865 1.416026 4 6 0 -0.289707 2.141611 0.729112 5 6 0 -0.289725 2.141533 -0.729315 6 6 0 0.564285 1.358710 -1.416166 7 6 0 2.352766 -0.302539 -1.470572 8 6 0 2.352834 -0.302348 1.470566 9 1 0 0.581624 1.355220 2.506199 10 1 0 -1.002843 2.796658 1.228312 11 1 0 -1.002871 2.796529 -1.228568 12 1 0 0.581558 1.354948 -2.506339 13 1 0 3.076560 -0.978799 -1.038434 14 1 0 3.076625 -0.978646 1.038482 15 1 0 2.362223 -0.312007 -2.550359 16 1 0 2.362330 -0.311687 2.550354 17 16 0 -1.537880 -1.291084 0.000140 18 8 0 -2.814261 -0.700576 -0.000030 19 8 0 -0.976777 -2.580030 0.000086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487428 0.000000 3 C 2.526632 1.473494 0.000000 4 C 2.875509 2.469665 1.346814 0.000000 5 C 2.469665 2.875509 2.438125 1.458426 0.000000 6 C 1.473494 2.526632 2.832192 2.438125 1.346814 7 C 1.343457 2.485882 3.780376 4.218428 3.675011 8 C 2.485882 1.343457 2.441593 3.675011 4.218429 9 H 3.498847 2.187724 1.090316 2.129710 3.441814 10 H 3.963429 3.471935 2.135063 1.089427 2.184040 11 H 3.471935 3.963429 3.393649 2.184040 1.089427 12 H 2.187724 3.498847 3.922405 3.441814 2.129710 13 H 2.140806 2.769895 4.219050 4.918631 4.600424 14 H 2.769894 2.140806 3.452269 4.600424 4.918631 15 H 2.137954 3.486802 4.664383 4.879334 4.045848 16 H 3.486802 2.137954 2.703752 4.045849 4.879334 17 S 3.610843 3.610838 3.666909 3.724611 3.724628 18 O 4.556396 4.556443 4.202540 3.870794 3.870752 19 O 4.013776 4.013816 4.460356 4.826742 4.826720 6 7 8 9 10 6 C 0.000000 7 C 2.441592 0.000000 8 C 3.780376 2.941138 0.000000 9 H 3.922405 4.658307 2.637661 0.000000 10 H 3.393649 5.305574 4.574177 2.494248 0.000000 11 H 2.135063 4.574176 5.305574 4.305401 2.456881 12 H 1.090316 2.637661 4.658307 5.012538 4.305401 13 H 3.452269 1.080717 2.697489 4.923086 6.002812 14 H 4.219050 2.697489 1.080717 3.718354 5.561566 15 H 2.703751 1.079870 4.020948 5.614175 5.938504 16 H 4.664383 4.020948 1.079870 2.439558 4.768018 17 S 3.666937 4.275201 4.275208 4.216106 4.301663 18 O 4.202460 5.386937 5.387031 4.694626 4.125616 19 O 4.460305 4.293677 4.293769 4.918883 5.515251 11 12 13 14 15 11 H 0.000000 12 H 2.494248 0.000000 13 H 5.561566 3.718354 0.000000 14 H 6.002812 4.923086 2.076916 0.000000 15 H 4.768017 2.439558 1.800224 3.719484 0.000000 16 H 5.938504 5.614175 3.719484 1.800224 5.100713 17 S 4.301690 4.216152 4.740171 4.740193 4.761768 18 O 4.125553 4.694502 5.988110 5.988185 5.783696 19 O 5.515221 4.918804 4.480179 4.480264 4.774685 16 17 18 19 16 H 0.000000 17 S 4.761769 0.000000 18 O 5.783838 1.406359 0.000000 19 O 4.774817 1.405781 2.628439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2012875 0.7287534 0.6316641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0134884389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000425 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 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) = -0.128565615146E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.03D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.46D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.54D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.10D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.12D-08 Max=3.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.93D-09 Max=7.03D-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 0.000084095 0.000106143 -0.000000981 2 6 0.000084109 0.000106160 0.000000973 3 6 0.000112467 0.000137583 -0.000001114 4 6 0.000140043 0.000165096 0.000000818 5 6 0.000140022 0.000165071 -0.000000839 6 6 0.000112423 0.000137539 0.000001099 7 6 0.000059899 0.000082103 0.000001095 8 6 0.000059908 0.000082112 -0.000001101 9 1 0.000009425 0.000011440 -0.000000064 10 1 0.000014147 0.000015392 -0.000000197 11 1 0.000014142 0.000015388 0.000000195 12 1 0.000009417 0.000011432 0.000000064 13 1 0.000002870 0.000005515 -0.000000111 14 1 0.000002868 0.000005515 0.000000112 15 1 0.000005140 0.000006924 0.000000102 16 1 0.000005142 0.000006927 -0.000000102 17 16 -0.000388472 -0.000560498 0.000000394 18 8 -0.000139098 -0.000174699 -0.000000165 19 8 -0.000328548 -0.000325142 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560498 RMS 0.000128715 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.002627491 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 15.08827 # 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 1.531001 0.473811 -0.743747 2 6 0 1.531029 0.473901 0.743678 3 6 0 0.570398 1.366247 1.416026 4 6 0 -0.282239 2.150492 0.729106 5 6 0 -0.282258 2.150412 -0.729310 6 6 0 0.570357 1.366089 -1.416167 7 6 0 2.356080 -0.298118 -1.470556 8 6 0 2.356147 -0.297926 1.470550 9 1 0 0.587639 1.362520 2.506194 10 1 0 -0.994179 2.806819 1.228318 11 1 0 -0.994210 2.806687 -1.228575 12 1 0 0.587569 1.362243 -2.506335 13 1 0 3.078840 -0.975482 -1.038441 14 1 0 3.078904 -0.975329 1.038489 15 1 0 2.365588 -0.307515 -2.550342 16 1 0 2.365697 -0.307193 2.550336 17 16 0 -1.545716 -1.302304 0.000148 18 8 0 -2.820076 -0.707412 -0.000038 19 8 0 -0.989955 -2.593603 0.000078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487424 0.000000 3 C 2.526622 1.473481 0.000000 4 C 2.875481 2.469638 1.346807 0.000000 5 C 2.469638 2.875482 2.438115 1.458416 0.000000 6 C 1.473481 2.526622 2.832192 2.438115 1.346807 7 C 1.343459 2.485871 3.780361 4.218404 3.674993 8 C 2.485871 1.343459 2.441587 3.674993 4.218404 9 H 3.498836 2.187714 1.090311 2.129702 3.441800 10 H 3.963395 3.471895 2.135037 1.089420 2.184035 11 H 3.471895 3.963395 3.393638 2.184035 1.089420 12 H 2.187714 3.498836 3.922401 3.441800 2.129702 13 H 2.140818 2.769905 4.219050 4.918616 4.600408 14 H 2.769905 2.140817 3.452263 4.600408 4.918616 15 H 2.137941 3.486785 4.664361 4.879300 4.045819 16 H 3.486785 2.137941 2.703731 4.045820 4.879300 17 S 3.629621 3.629614 3.688334 3.748274 3.748291 18 O 4.569492 4.569543 4.219076 3.891000 3.890953 19 O 4.039495 4.039539 4.485534 4.851678 4.851652 6 7 8 9 10 6 C 0.000000 7 C 2.441587 0.000000 8 C 3.780361 2.941106 0.000000 9 H 3.922401 4.658288 2.637663 0.000000 10 H 3.393638 5.305543 4.574146 2.494216 0.000000 11 H 2.135037 4.574145 5.305544 4.305388 2.456894 12 H 1.090311 2.637663 4.658288 5.012530 4.305388 13 H 3.452263 1.080707 2.697480 4.923086 6.002789 14 H 4.219050 2.697480 1.080707 3.718346 5.561536 15 H 2.703731 1.079869 4.020914 5.614150 5.938467 16 H 4.664361 4.020914 1.079869 2.439545 4.767973 17 S 3.688365 4.288982 4.288985 4.234709 4.324059 18 O 4.218988 5.396529 5.396628 4.709388 4.146393 19 O 4.485475 4.316013 4.316111 4.941693 5.538334 11 12 13 14 15 11 H 0.000000 12 H 2.494216 0.000000 13 H 5.561536 3.718346 0.000000 14 H 6.002789 4.923085 2.076930 0.000000 15 H 4.767972 2.439545 1.800209 3.719476 0.000000 16 H 5.938467 5.614150 3.719476 1.800209 5.100679 17 S 4.324087 4.234758 4.750999 4.751018 4.774191 18 O 4.146321 4.709250 5.995611 5.995688 5.792674 19 O 5.538297 4.941599 4.500214 4.500302 4.794842 16 17 18 19 16 H 0.000000 17 S 4.774186 0.000000 18 O 5.792825 1.406375 0.000000 19 O 4.794985 1.405817 2.628128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001840 0.7225661 0.6267072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6548811351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000427 0.000538 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 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) = -0.129159884373E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.48D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.10D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.08D-08 Max=3.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.91D-09 Max=6.95D-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 0.000078843 0.000099052 -0.000000899 2 6 0.000078859 0.000099069 0.000000894 3 6 0.000104189 0.000127115 -0.000001027 4 6 0.000129153 0.000151826 0.000000783 5 6 0.000129129 0.000151796 -0.000000802 6 6 0.000104140 0.000127067 0.000001015 7 6 0.000057349 0.000077812 0.000000985 8 6 0.000057360 0.000077824 -0.000000990 9 1 0.000008724 0.000010563 -0.000000060 10 1 0.000013009 0.000014095 -0.000000186 11 1 0.000013004 0.000014091 0.000000183 12 1 0.000008716 0.000010555 0.000000058 13 1 0.000002887 0.000005323 -0.000000099 14 1 0.000002884 0.000005322 0.000000099 15 1 0.000004916 0.000006561 0.000000093 16 1 0.000004919 0.000006564 -0.000000093 17 16 -0.000361720 -0.000522896 0.000000415 18 8 -0.000125837 -0.000159169 -0.000000176 19 8 -0.000310525 -0.000302569 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522896 RMS 0.000119864 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 = 0.000000004 at pt 26 Maximum DWI gradient std dev = 0.002959760 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 15.36262 # 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 1.535573 0.479574 -0.743745 2 6 0 1.535602 0.479665 0.743676 3 6 0 0.576447 1.373575 1.416026 4 6 0 -0.274841 2.159268 0.729101 5 6 0 -0.274862 2.159186 -0.729306 6 6 0 0.576403 1.373414 -1.416167 7 6 0 2.359488 -0.293613 -1.470541 8 6 0 2.359556 -0.293421 1.470534 9 1 0 0.593624 1.369762 2.506190 10 1 0 -0.985628 2.816823 1.228324 11 1 0 -0.985662 2.816687 -1.228582 12 1 0 0.593548 1.369478 -2.506332 13 1 0 3.081265 -0.972023 -1.038448 14 1 0 3.081328 -0.971872 1.038496 15 1 0 2.369048 -0.302938 -2.550326 16 1 0 2.369159 -0.302613 2.550320 17 16 0 -1.553548 -1.313539 0.000158 18 8 0 -2.825779 -0.714069 -0.000046 19 8 0 -1.003318 -2.607242 0.000069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487421 0.000000 3 C 2.526613 1.473468 0.000000 4 C 2.875455 2.469611 1.346799 0.000000 5 C 2.469611 2.875456 2.438106 1.458407 0.000000 6 C 1.473468 2.526613 2.832193 2.438106 1.346799 7 C 1.343460 2.485860 3.780346 4.218380 3.674976 8 C 2.485861 1.343460 2.441583 3.674976 4.218381 9 H 3.498826 2.187704 1.090306 2.129693 3.441786 10 H 3.963363 3.471857 2.135012 1.089413 2.184031 11 H 3.471857 3.963363 3.393628 2.184031 1.089414 12 H 2.187705 3.498826 3.922397 3.441786 2.129693 13 H 2.140829 2.769916 4.219050 4.918603 4.600394 14 H 2.769916 2.140828 3.452257 4.600394 4.918603 15 H 2.137929 3.486767 4.664339 4.879267 4.045791 16 H 3.486767 2.137929 2.703710 4.045792 4.879267 17 S 3.648467 3.648458 3.709736 3.771847 3.771866 18 O 4.582495 4.582550 4.235405 3.910883 3.910830 19 O 4.065422 4.065471 4.510819 4.876657 4.876625 6 7 8 9 10 6 C 0.000000 7 C 2.441583 0.000000 8 C 3.780346 2.941075 0.000000 9 H 3.922397 4.658270 2.637665 0.000000 10 H 3.393627 5.305515 4.574117 2.494186 0.000000 11 H 2.135012 4.574116 5.305515 4.305376 2.456906 12 H 1.090306 2.637665 4.658270 5.012522 4.305376 13 H 3.452257 1.080697 2.697472 4.923085 6.002768 14 H 4.219050 2.697471 1.080697 3.718339 5.561508 15 H 2.703710 1.079868 4.020882 5.614126 5.938431 16 H 4.664339 4.020882 1.079867 2.439531 4.767930 17 S 3.709768 4.302912 4.302910 4.253310 4.346356 18 O 4.235307 5.406120 5.406224 4.723969 4.166803 19 O 4.510750 4.338667 4.338774 4.964617 5.561421 11 12 13 14 15 11 H 0.000000 12 H 2.494186 0.000000 13 H 5.561508 3.718339 0.000000 14 H 6.002768 4.923085 2.076943 0.000000 15 H 4.767929 2.439531 1.800195 3.719469 0.000000 16 H 5.938431 5.614126 3.719470 1.800195 5.100645 17 S 4.346385 4.253363 4.762019 4.762033 4.786757 18 O 4.166722 4.723816 6.003165 6.003244 5.801654 19 O 5.561376 4.964507 4.520650 4.520741 4.815307 16 17 18 19 16 H 0.000000 17 S 4.786745 0.000000 18 O 5.801814 1.406391 0.000000 19 O 4.815464 1.405853 2.627826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1991546 0.7164176 0.6217978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2991380731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000430 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129712085905E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.41D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.43D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.09D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.05D-08 Max=3.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.87D-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 0.000073763 0.000092214 -0.000000818 2 6 0.000073779 0.000092233 0.000000814 3 6 0.000096257 0.000117109 -0.000000937 4 6 0.000118706 0.000139152 0.000000745 5 6 0.000118679 0.000139119 -0.000000762 6 6 0.000096203 0.000117055 0.000000926 7 6 0.000054795 0.000073568 0.000000878 8 6 0.000054806 0.000073581 -0.000000882 9 1 0.000008049 0.000009720 -0.000000055 10 1 0.000011912 0.000012859 -0.000000173 11 1 0.000011907 0.000012855 0.000000170 12 1 0.000008040 0.000009712 0.000000054 13 1 0.000002886 0.000005118 -0.000000086 14 1 0.000002884 0.000005118 0.000000086 15 1 0.000004693 0.000006204 0.000000085 16 1 0.000004696 0.000006207 -0.000000085 17 16 -0.000336058 -0.000486705 0.000000437 18 8 -0.000113081 -0.000144495 -0.000000190 19 8 -0.000292916 -0.000280625 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486705 RMS 0.000111349 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 = 0.000000004 at pt 30 Maximum DWI gradient std dev = 0.003361275 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 15.63698 # 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 1.540184 0.485355 -0.743744 2 6 0 1.540213 0.485447 0.743674 3 6 0 0.582469 1.380846 1.416026 4 6 0 -0.267517 2.167931 0.729096 5 6 0 -0.267540 2.167847 -0.729302 6 6 0 0.582422 1.380681 -1.416168 7 6 0 2.362995 -0.289022 -1.470526 8 6 0 2.363065 -0.288829 1.470519 9 1 0 0.599577 1.376944 2.506186 10 1 0 -0.977198 2.826662 1.228330 11 1 0 -0.977236 2.826522 -1.228589 12 1 0 0.599495 1.376653 -2.506329 13 1 0 3.083841 -0.968419 -1.038455 14 1 0 3.083903 -0.968269 1.038503 15 1 0 2.372609 -0.298273 -2.550310 16 1 0 2.372723 -0.297946 2.550303 17 16 0 -1.561378 -1.324786 0.000169 18 8 0 -2.831363 -0.720536 -0.000056 19 8 0 -1.016873 -2.620948 0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487418 0.000000 3 C 2.526604 1.473455 0.000000 4 C 2.875431 2.469586 1.346793 0.000000 5 C 2.469586 2.875431 2.438098 1.458399 0.000000 6 C 1.473455 2.526604 2.832194 2.438097 1.346793 7 C 1.343462 2.485851 3.780333 4.218359 3.674960 8 C 2.485851 1.343462 2.441579 3.674961 4.218359 9 H 3.498816 2.187695 1.090301 2.129685 3.441774 10 H 3.963332 3.471821 2.134988 1.089407 2.184027 11 H 3.471820 3.963333 3.393618 2.184028 1.089407 12 H 2.187696 3.498817 3.922394 3.441774 2.129685 13 H 2.140839 2.769927 4.219050 4.918590 4.600380 14 H 2.769927 2.140839 3.452251 4.600380 4.918590 15 H 2.137916 3.486751 4.664318 4.879235 4.045764 16 H 3.486751 2.137916 2.703690 4.045764 4.879235 17 S 3.667383 3.667372 3.731110 3.795324 3.795344 18 O 4.595396 4.595455 4.251511 3.930421 3.930362 19 O 4.091564 4.091619 4.536211 4.901672 4.901635 6 7 8 9 10 6 C 0.000000 7 C 2.441578 0.000000 8 C 3.780333 2.941044 0.000000 9 H 3.922394 4.658253 2.637668 0.000000 10 H 3.393618 5.305488 4.574089 2.494157 0.000000 11 H 2.134988 4.574089 5.305488 4.305364 2.456919 12 H 1.090301 2.637668 4.658253 5.012515 4.305364 13 H 3.452251 1.080687 2.697464 4.923086 6.002749 14 H 4.219050 2.697463 1.080687 3.718332 5.561481 15 H 2.703689 1.079866 4.020851 5.614102 5.938396 16 H 4.664318 4.020851 1.079866 2.439518 4.767888 17 S 3.731145 4.316996 4.316988 4.271908 4.368543 18 O 4.251402 5.415703 5.415814 4.738356 4.186821 19 O 4.536130 4.361652 4.361767 4.987657 5.584503 11 12 13 14 15 11 H 0.000000 12 H 2.494157 0.000000 13 H 5.561481 3.718332 0.000000 14 H 6.002749 4.923086 2.076958 0.000000 15 H 4.767887 2.439517 1.800181 3.719463 0.000000 16 H 5.938396 5.614102 3.719464 1.800181 5.100613 17 S 4.368573 4.271964 4.773237 4.773245 4.799471 18 O 4.186729 4.738185 6.010770 6.010852 5.810630 19 O 5.584449 4.987528 4.541499 4.541594 4.836092 16 17 18 19 16 H 0.000000 17 S 4.799451 0.000000 18 O 5.810802 1.406407 0.000000 19 O 4.836264 1.405887 2.627534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1981960 0.7103103 0.6169359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9462939338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000432 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 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) = -0.130223877144E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.06D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=8.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.38D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.09D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.02D-08 Max=3.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.87D-09 Max=6.79D-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 0.000068855 0.000085627 -0.000000742 2 6 0.000068871 0.000085648 0.000000738 3 6 0.000088671 0.000107561 -0.000000845 4 6 0.000108714 0.000127091 0.000000700 5 6 0.000108684 0.000127053 -0.000000716 6 6 0.000088611 0.000107504 0.000000834 7 6 0.000052245 0.000069391 0.000000779 8 6 0.000052258 0.000069406 -0.000000781 9 1 0.000007407 0.000008922 -0.000000049 10 1 0.000010863 0.000011688 -0.000000159 11 1 0.000010857 0.000011683 0.000000156 12 1 0.000007398 0.000008913 0.000000048 13 1 0.000002874 0.000004906 -0.000000073 14 1 0.000002871 0.000004905 0.000000074 15 1 0.000004470 0.000005851 0.000000076 16 1 0.000004473 0.000005854 -0.000000076 17 16 -0.000311512 -0.000451957 0.000000462 18 8 -0.000100845 -0.000130704 -0.000000206 19 8 -0.000275767 -0.000259343 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451957 RMS 0.000103180 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 = 0.000000004 at pt 32 Maximum DWI gradient std dev = 0.003847695 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 15.91134 # 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 1.544835 0.491155 -0.743743 2 6 0 1.544866 0.491249 0.743673 3 6 0 0.588463 1.388059 1.416027 4 6 0 -0.260275 2.176474 0.729092 5 6 0 -0.260300 2.176388 -0.729299 6 6 0 0.588412 1.387890 -1.416170 7 6 0 2.366607 -0.284341 -1.470511 8 6 0 2.366677 -0.284147 1.470504 9 1 0 0.605498 1.384065 2.506183 10 1 0 -0.968900 2.836324 1.228335 11 1 0 -0.968942 2.836179 -1.228596 12 1 0 0.605409 1.383765 -2.506326 13 1 0 3.086576 -0.964665 -1.038462 14 1 0 3.086636 -0.964516 1.038510 15 1 0 2.376274 -0.293519 -2.550294 16 1 0 2.376391 -0.293188 2.550288 17 16 0 -1.569204 -1.336048 0.000182 18 8 0 -2.836818 -0.726804 -0.000067 19 8 0 -1.030628 -2.634720 0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487416 0.000000 3 C 2.526597 1.473444 0.000000 4 C 2.875407 2.469561 1.346786 0.000000 5 C 2.469561 2.875408 2.438090 1.458391 0.000000 6 C 1.473444 2.526597 2.832196 2.438090 1.346786 7 C 1.343464 2.485842 3.780320 4.218338 3.674946 8 C 2.485842 1.343464 2.441575 3.674946 4.218339 9 H 3.498808 2.187687 1.090297 2.129678 3.441762 10 H 3.963303 3.471786 2.134965 1.089401 2.184024 11 H 3.471786 3.963304 3.393610 2.184024 1.089401 12 H 2.187687 3.498809 3.922392 3.441762 2.129678 13 H 2.140849 2.769938 4.219051 4.918579 4.600367 14 H 2.769938 2.140849 3.452246 4.600367 4.918579 15 H 2.137903 3.486734 4.664298 4.879204 4.045737 16 H 3.486734 2.137903 2.703669 4.045737 4.879204 17 S 3.686372 3.686357 3.752453 3.818694 3.818714 18 O 4.608184 4.608249 4.267378 3.949591 3.949525 19 O 4.117928 4.117989 4.561711 4.926718 4.926674 6 7 8 9 10 6 C 0.000000 7 C 2.441575 0.000000 8 C 3.780320 2.941015 0.000000 9 H 3.922391 4.658237 2.637672 0.000000 10 H 3.393610 5.305462 4.574064 2.494129 0.000000 11 H 2.134965 4.574064 5.305463 4.305354 2.456931 12 H 1.090297 2.637672 4.658238 5.012509 4.305353 13 H 3.452246 1.080676 2.697456 4.923087 6.002730 14 H 4.219051 2.697456 1.080676 3.718325 5.561456 15 H 2.703668 1.079865 4.020821 5.614080 5.938362 16 H 4.664298 4.020820 1.079865 2.439504 4.767848 17 S 3.752492 4.331239 4.331224 4.290499 4.390605 18 O 4.267256 5.425275 5.425392 4.752535 4.206420 19 O 4.561617 4.384977 4.385102 5.010814 5.607569 11 12 13 14 15 11 H 0.000000 12 H 2.494129 0.000000 13 H 5.561456 3.718325 0.000000 14 H 6.002730 4.923087 2.076972 0.000000 15 H 4.767847 2.439504 1.800167 3.719458 0.000000 16 H 5.938362 5.614080 3.719458 1.800167 5.100582 17 S 4.390637 4.290560 4.784662 4.784664 4.812337 18 O 4.206316 4.752343 6.018424 6.018509 5.819598 19 O 5.607505 5.010663 4.562779 4.562878 4.857205 16 17 18 19 16 H 0.000000 17 S 4.812309 0.000000 18 O 5.819783 1.406422 0.000000 19 O 4.857394 1.405921 2.627254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1973054 0.7042467 0.6121220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.5963890318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000434 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130696960852E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=6.07D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.33D-07 Max=5.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.08D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.98D-08 Max=3.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.84D-09 Max=6.71D-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 0.000064127 0.000079314 -0.000000663 2 6 0.000064147 0.000079337 0.000000661 3 6 0.000081451 0.000098483 -0.000000751 4 6 0.000099183 0.000115642 0.000000646 5 6 0.000099151 0.000115601 -0.000000660 6 6 0.000081386 0.000098420 0.000000743 7 6 0.000049705 0.000065283 0.000000680 8 6 0.000049720 0.000065300 -0.000000682 9 1 0.000006795 0.000008163 -0.000000043 10 1 0.000009862 0.000010583 -0.000000145 11 1 0.000009855 0.000010578 0.000000142 12 1 0.000006785 0.000008152 0.000000043 13 1 0.000002850 0.000004687 -0.000000061 14 1 0.000002847 0.000004686 0.000000061 15 1 0.000004248 0.000005505 0.000000069 16 1 0.000004252 0.000005509 -0.000000069 17 16 -0.000288097 -0.000418677 0.000000489 18 8 -0.000089142 -0.000117820 -0.000000220 19 8 -0.000259124 -0.000238744 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418677 RMS 0.000095366 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 = 0.000000004 at pt 36 Maximum DWI gradient std dev = 0.004434889 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 16.18570 # 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 1.549530 0.496975 -0.743742 2 6 0 1.549563 0.497070 0.743672 3 6 0 0.594426 1.395211 1.416028 4 6 0 -0.253121 2.184891 0.729088 5 6 0 -0.253149 2.184802 -0.729296 6 6 0 0.594370 1.395036 -1.416171 7 6 0 2.370327 -0.279569 -1.470497 8 6 0 2.370398 -0.279373 1.470490 9 1 0 0.611385 1.391121 2.506180 10 1 0 -0.960744 2.845798 1.228340 11 1 0 -0.960791 2.845648 -1.228602 12 1 0 0.611287 1.390812 -2.506324 13 1 0 3.089477 -0.960755 -1.038469 14 1 0 3.089536 -0.960608 1.038518 15 1 0 2.380048 -0.288671 -2.550279 16 1 0 2.380168 -0.288336 2.550272 17 16 0 -1.577026 -1.347323 0.000196 18 8 0 -2.842135 -0.732862 -0.000080 19 8 0 -1.044591 -2.648560 0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487415 0.000000 3 C 2.526590 1.473433 0.000000 4 C 2.875385 2.469538 1.346780 0.000000 5 C 2.469538 2.875386 2.438084 1.458384 0.000000 6 C 1.473432 2.526590 2.832199 2.438083 1.346780 7 C 1.343466 2.485833 3.780309 4.218319 3.674932 8 C 2.485833 1.343466 2.441572 3.674933 4.218319 9 H 3.498801 2.187679 1.090292 2.129671 3.441751 10 H 3.963276 3.471753 2.134944 1.089395 2.184021 11 H 3.471752 3.963276 3.393602 2.184021 1.089395 12 H 2.187679 3.498801 3.922390 3.441751 2.129671 13 H 2.140859 2.769949 4.219053 4.918568 4.600355 14 H 2.769949 2.140859 3.452240 4.600355 4.918568 15 H 2.137890 3.486719 4.664278 4.879174 4.045710 16 H 3.486719 2.137890 2.703649 4.045711 4.879174 17 S 3.705433 3.705415 3.773761 3.841946 3.841968 18 O 4.620850 4.620921 4.282990 3.968370 3.968294 19 O 4.144520 4.144589 4.587319 4.951787 4.951735 6 7 8 9 10 6 C 0.000000 7 C 2.441572 0.000000 8 C 3.780309 2.940987 0.000000 9 H 3.922390 4.658223 2.637676 0.000000 10 H 3.393602 5.305438 4.574040 2.494103 0.000000 11 H 2.134944 4.574040 5.305439 4.305344 2.456943 12 H 1.090292 2.637676 4.658223 5.012504 4.305343 13 H 3.452241 1.080666 2.697449 4.923088 6.002713 14 H 4.219052 2.697449 1.080666 3.718318 5.561432 15 H 2.703648 1.079864 4.020791 5.614058 5.938329 16 H 4.664278 4.020791 1.079864 2.439491 4.767808 17 S 3.773803 4.345645 4.345623 4.309081 4.412529 18 O 4.282853 5.434828 5.434955 4.766492 4.225572 19 O 4.587209 4.408654 4.408791 5.034089 5.630608 11 12 13 14 15 11 H 0.000000 12 H 2.494103 0.000000 13 H 5.561432 3.718318 0.000000 14 H 6.002713 4.923088 2.076987 0.000000 15 H 4.767808 2.439490 1.800154 3.719453 0.000000 16 H 5.938330 5.614058 3.719453 1.800153 5.100551 17 S 4.412562 4.309146 4.796301 4.796296 4.825360 18 O 4.225453 4.766274 6.026127 6.026215 5.828551 19 O 5.630531 5.033912 4.584504 4.584608 4.878658 16 17 18 19 16 H 0.000000 17 S 4.825322 0.000000 18 O 5.828752 1.406437 0.000000 19 O 4.878868 1.405953 2.626988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1964802 0.6982291 0.6073564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.2494696602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000437 0.000536 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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) = -0.131133074567E-01 A.U. after 11 cycles NFock= 10 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=6.08D-03 Max=1.11D-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=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=8.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.08D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=2.95D-08 Max=3.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.82D-09 Max=6.63D-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 0.000059593 0.000073267 -0.000000588 2 6 0.000059610 0.000073290 0.000000587 3 6 0.000074582 0.000089873 -0.000000656 4 6 0.000090133 0.000104811 0.000000596 5 6 0.000090099 0.000104769 -0.000000611 6 6 0.000074508 0.000089802 0.000000651 7 6 0.000047187 0.000061265 0.000000588 8 6 0.000047204 0.000061286 -0.000000588 9 1 0.000006216 0.000007444 -0.000000037 10 1 0.000008911 0.000009544 -0.000000131 11 1 0.000008904 0.000009539 0.000000128 12 1 0.000006205 0.000007433 0.000000036 13 1 0.000002818 0.000004465 -0.000000048 14 1 0.000002815 0.000004464 0.000000049 15 1 0.000004027 0.000005163 0.000000062 16 1 0.000004031 0.000005168 -0.000000061 17 16 -0.000265842 -0.000386886 0.000000520 18 8 -0.000077986 -0.000105850 -0.000000237 19 8 -0.000243014 -0.000218847 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386886 RMS 0.000087912 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 = 0.000000004 at pt 165 Maximum DWI gradient std dev = 0.005143676 at pt 287 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 16.46006 # 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 1.554270 0.502815 -0.743742 2 6 0 1.554305 0.502913 0.743672 3 6 0 0.600357 1.402296 1.416029 4 6 0 -0.246063 2.193171 0.729085 5 6 0 -0.246094 2.193078 -0.729293 6 6 0 0.600296 1.402115 -1.416173 7 6 0 2.374162 -0.274701 -1.470483 8 6 0 2.374235 -0.274503 1.470476 9 1 0 0.617238 1.398112 2.506177 10 1 0 -0.952741 2.855072 1.228345 11 1 0 -0.952795 2.854915 -1.228609 12 1 0 0.617128 1.397790 -2.506322 13 1 0 3.092553 -0.956683 -1.038477 14 1 0 3.092610 -0.956538 1.038526 15 1 0 2.383937 -0.283728 -2.550264 16 1 0 2.384062 -0.283388 2.550257 17 16 0 -1.584843 -1.358611 0.000213 18 8 0 -2.847305 -0.738698 -0.000096 19 8 0 -1.058770 -2.662465 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487414 0.000000 3 C 2.526584 1.473422 0.000000 4 C 2.875365 2.469517 1.346775 0.000000 5 C 2.469516 2.875365 2.438078 1.458378 0.000000 6 C 1.473422 2.526584 2.832202 2.438077 1.346775 7 C 1.343468 2.485825 3.780298 4.218301 3.674920 8 C 2.485825 1.343468 2.441570 3.674920 4.218302 9 H 3.498794 2.187671 1.090287 2.129664 3.441742 10 H 3.963250 3.471721 2.134924 1.089389 2.184018 11 H 3.471721 3.963251 3.393595 2.184019 1.089389 12 H 2.187671 3.498795 3.922389 3.441741 2.129664 13 H 2.140868 2.769960 4.219055 4.918558 4.600343 14 H 2.769960 2.140868 3.452236 4.600343 4.918558 15 H 2.137876 3.486703 4.664259 4.879144 4.045684 16 H 3.486703 2.137876 2.703628 4.045685 4.879145 17 S 3.724569 3.724548 3.795029 3.865067 3.865091 18 O 4.633383 4.633461 4.298330 3.986731 3.986645 19 O 4.171349 4.171427 4.613034 4.976871 4.976810 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780298 2.940959 0.000000 9 H 3.922389 4.658209 2.637680 0.000000 10 H 3.393595 5.305416 4.574018 2.494078 0.000000 11 H 2.134923 4.574018 5.305416 4.305335 2.456954 12 H 1.090288 2.637680 4.658209 5.012499 4.305334 13 H 3.452236 1.080655 2.697443 4.923090 6.002697 14 H 4.219054 2.697442 1.080655 3.718312 5.561409 15 H 2.703628 1.079863 4.020762 5.614036 5.938297 16 H 4.664259 4.020762 1.079862 2.439477 4.767771 17 S 3.795074 4.360222 4.360191 4.327648 4.434297 18 O 4.298175 5.444360 5.444496 4.780211 4.244246 19 O 4.612905 4.432697 4.432848 5.057483 5.653606 11 12 13 14 15 11 H 0.000000 12 H 2.494077 0.000000 13 H 5.561409 3.718312 0.000000 14 H 6.002697 4.923090 2.077003 0.000000 15 H 4.767769 2.439477 1.800140 3.719449 0.000000 16 H 5.938298 5.614037 3.719449 1.800140 5.100521 17 S 4.434331 4.327718 4.808166 4.808152 4.838545 18 O 4.244110 4.779963 6.033877 6.033969 5.837487 19 O 5.653515 5.057275 4.606695 4.606805 4.900463 16 17 18 19 16 H 0.000000 17 S 4.838496 0.000000 18 O 5.837706 1.406450 0.000000 19 O 4.900697 1.405983 2.626735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1957183 0.6922596 0.6026395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.9055875320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ALT Xylylene SO2- Product 2\hnt14_IRCALTtype2tsPM6.chk" B after Tr= 0.000439 0.000536 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 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) = -0.131533979117E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=6.09D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.23D-07 Max=5.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.08D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=2.92D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=6.55D-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 0.000055243 0.000067490 -0.000000514 2 6 0.000055268 0.000067516 0.000000514 3 6 0.000068073 0.000081726 -0.000000563 4 6 0.000081566 0.000094603 0.000000548 5 6 0.000081526 0.000094551 -0.000000560 6 6 0.000067994 0.000081650 0.000000559 7 6 0.000044705 0.000057350 0.000000500 8 6 0.000044723 0.000057373 -0.000000498 9 1 0.000005670 0.000006768 -0.000000029 10 1 0.000008012 0.000008571 -0.000000116 11 1 0.000008003 0.000008565 0.000000113 12 1 0.000005658 0.000006757 0.000000030 13 1 0.000002776 0.000004237 -0.000000036 14 1 0.000002772 0.000004237 0.000000037 15 1 0.000003809 0.000004832 0.000000054 16 1 0.000003814 0.000004837 -0.000000054 17 16 -0.000244757 -0.000356588 0.000000555 18 8 -0.000067377 -0.000094820 -0.000000255 19 8 -0.000227479 -0.000199653 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356588 RMS 0.000080824 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 = 0.000000004 at pt 181 Maximum DWI gradient std dev = 0.006007727 at pt 383 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 16.73442 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001399 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.017762 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03092 -16.73442 2 -0.03088 -16.46006 3 -0.03083 -16.18570 4 -0.03078 -15.91134 5 -0.03073 -15.63698 6 -0.03068 -15.36262 7 -0.03062 -15.08827 8 -0.03055 -14.81391 9 -0.03049 -14.53955 10 -0.03041 -14.26519 11 -0.03034 -13.99083 12 -0.03025 -13.71647 13 -0.03017 -13.44211 14 -0.03007 -13.16775 15 -0.02997 -12.89339 16 -0.02987 -12.61904 17 -0.02976 -12.34468 18 -0.02965 -12.07032 19 -0.02953 -11.79596 20 -0.02940 -11.52160 21 -0.02927 -11.24724 22 -0.02913 -10.97288 23 -0.02898 -10.69853 24 -0.02883 -10.42417 25 -0.02867 -10.14981 26 -0.02851 -9.87545 27 -0.02833 -9.60109 28 -0.02815 -9.32674 29 -0.02796 -9.05238 30 -0.02776 -8.77802 31 -0.02754 -8.50367 32 -0.02732 -8.22933 33 -0.02708 -7.95499 34 -0.02682 -7.68066 35 -0.02654 -7.40635 36 -0.02625 -7.13205 37 -0.02592 -6.85776 38 -0.02556 -6.58349 39 -0.02517 -6.30921 40 -0.02473 -6.03493 41 -0.02425 -5.76064 42 -0.02371 -5.48635 43 -0.02311 -5.21204 44 -0.02244 -4.93772 45 -0.02170 -4.66339 46 -0.02088 -4.38906 47 -0.01999 -4.11473 48 -0.01900 -3.84040 49 -0.01793 -3.56607 50 -0.01676 -3.29174 51 -0.01550 -3.01741 52 -0.01413 -2.74309 53 -0.01268 -2.46877 54 -0.01112 -2.19445 55 -0.00949 -1.92014 56 -0.00779 -1.64583 57 -0.00606 -1.37152 58 -0.00435 -1.09722 59 -0.00275 -0.82292 60 -0.00136 -0.54863 61 -0.00038 -0.27435 62 0.00000 0.00000 63 -0.00044 0.27439 64 -0.00182 0.54869 65 -0.00411 0.82302 66 -0.00718 1.09735 67 -0.01081 1.37167 68 -0.01478 1.64600 69 -0.01889 1.92032 70 -0.02293 2.19464 71 -0.02675 2.46894 72 -0.03017 2.74319 73 -0.03308 3.01735 74 -0.03539 3.29126 75 -0.03708 3.56456 76 -0.03826 3.83705 77 -0.03907 4.10965 78 -0.03966 4.38275 79 -0.04008 4.65606 80 -0.04039 4.92945 81 -0.04061 5.20279 82 -0.04075 5.47626 83 -0.04083 5.75018 84 -0.04086 6.01757 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554270 0.502815 -0.743742 2 6 0 1.554305 0.502913 0.743672 3 6 0 0.600357 1.402296 1.416029 4 6 0 -0.246063 2.193171 0.729085 5 6 0 -0.246094 2.193078 -0.729293 6 6 0 0.600296 1.402115 -1.416173 7 6 0 2.374162 -0.274701 -1.470483 8 6 0 2.374235 -0.274503 1.470476 9 1 0 0.617238 1.398112 2.506177 10 1 0 -0.952741 2.855072 1.228345 11 1 0 -0.952795 2.854915 -1.228609 12 1 0 0.617128 1.397790 -2.506322 13 1 0 3.092553 -0.956683 -1.038477 14 1 0 3.092610 -0.956538 1.038526 15 1 0 2.383937 -0.283728 -2.550264 16 1 0 2.384062 -0.283388 2.550257 17 16 0 -1.584843 -1.358611 0.000213 18 8 0 -2.847305 -0.738698 -0.000096 19 8 0 -1.058770 -2.662465 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487414 0.000000 3 C 2.526584 1.473422 0.000000 4 C 2.875365 2.469517 1.346775 0.000000 5 C 2.469516 2.875365 2.438078 1.458378 0.000000 6 C 1.473422 2.526584 2.832202 2.438077 1.346775 7 C 1.343468 2.485825 3.780298 4.218301 3.674920 8 C 2.485825 1.343468 2.441570 3.674920 4.218302 9 H 3.498794 2.187671 1.090287 2.129664 3.441742 10 H 3.963250 3.471721 2.134924 1.089389 2.184018 11 H 3.471721 3.963251 3.393595 2.184019 1.089389 12 H 2.187671 3.498795 3.922389 3.441741 2.129664 13 H 2.140868 2.769960 4.219055 4.918558 4.600343 14 H 2.769960 2.140868 3.452236 4.600343 4.918558 15 H 2.137876 3.486703 4.664259 4.879144 4.045684 16 H 3.486703 2.137876 2.703628 4.045685 4.879145 17 S 3.724569 3.724548 3.795029 3.865067 3.865091 18 O 4.633383 4.633461 4.298330 3.986731 3.986645 19 O 4.171349 4.171427 4.613034 4.976871 4.976810 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780298 2.940959 0.000000 9 H 3.922389 4.658209 2.637680 0.000000 10 H 3.393595 5.305416 4.574018 2.494078 0.000000 11 H 2.134923 4.574018 5.305416 4.305335 2.456954 12 H 1.090288 2.637680 4.658209 5.012499 4.305334 13 H 3.452236 1.080655 2.697443 4.923090 6.002697 14 H 4.219054 2.697442 1.080655 3.718312 5.561409 15 H 2.703628 1.079863 4.020762 5.614036 5.938297 16 H 4.664259 4.020762 1.079862 2.439477 4.767771 17 S 3.795074 4.360222 4.360191 4.327648 4.434297 18 O 4.298175 5.444360 5.444496 4.780211 4.244246 19 O 4.612905 4.432697 4.432848 5.057483 5.653606 11 12 13 14 15 11 H 0.000000 12 H 2.494077 0.000000 13 H 5.561409 3.718312 0.000000 14 H 6.002697 4.923090 2.077003 0.000000 15 H 4.767769 2.439477 1.800140 3.719449 0.000000 16 H 5.938298 5.614037 3.719449 1.800140 5.100521 17 S 4.434331 4.327718 4.808166 4.808152 4.838545 18 O 4.244110 4.779963 6.033877 6.033969 5.837487 19 O 5.653515 5.057275 4.606695 4.606805 4.900463 16 17 18 19 16 H 0.000000 17 S 4.838496 0.000000 18 O 5.837706 1.406450 0.000000 19 O 4.900697 1.405983 2.626735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1957183 0.6922596 0.6026395 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18799 -1.11995 -1.09434 -1.01702 -0.99465 Alpha occ. eigenvalues -- -0.90713 -0.84023 -0.77171 -0.73637 -0.72375 Alpha occ. eigenvalues -- -0.63271 -0.60967 -0.59639 -0.56101 -0.54589 Alpha occ. eigenvalues -- -0.54133 -0.53246 -0.52804 -0.51002 -0.49744 Alpha occ. eigenvalues -- -0.49104 -0.45241 -0.44157 -0.44045 -0.43103 Alpha occ. eigenvalues -- -0.40428 -0.40334 -0.35166 -0.32348 Alpha virt. eigenvalues -- -0.03282 -0.01506 0.01568 0.03354 0.03432 Alpha virt. eigenvalues -- 0.08971 0.11298 0.13573 0.13828 0.14947 Alpha virt. eigenvalues -- 0.16299 0.18442 0.19256 0.19439 0.20755 Alpha virt. eigenvalues -- 0.21031 0.21353 0.21518 0.21834 0.21970 Alpha virt. eigenvalues -- 0.22305 0.22385 0.23585 0.30661 0.31382 Alpha virt. eigenvalues -- 0.31654 0.32890 0.35479 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18799 -1.11995 -1.09434 -1.01702 -0.99465 1 1 C 1S 0.00045 0.00041 0.39135 -0.30221 0.30446 2 1PX -0.00077 -0.00092 -0.03868 -0.13238 -0.00286 3 1PY -0.00034 0.00192 0.03483 0.12596 0.00148 4 1PZ 0.00019 -0.00003 0.04429 -0.01652 -0.20428 5 2 C 1S 0.00044 0.00041 0.39135 -0.30221 -0.30445 6 1PX -0.00077 -0.00092 -0.03869 -0.13238 0.00285 7 1PY -0.00034 0.00192 0.03482 0.12597 -0.00151 8 1PZ -0.00019 0.00003 -0.04430 0.01651 -0.20428 9 3 C 1S 0.00056 0.00429 0.35068 0.13639 -0.37864 10 1PX -0.00049 -0.00167 0.00153 -0.13149 -0.02792 11 1PY -0.00048 0.00087 -0.00300 0.12311 0.02756 12 1PZ -0.00036 -0.00162 -0.11847 -0.05530 0.00122 13 4 C 1S 0.00060 0.00665 0.33490 0.36870 -0.17356 14 1PX -0.00019 0.00014 0.08458 0.02094 -0.06173 15 1PY -0.00069 -0.00179 -0.07979 -0.01988 0.05807 16 1PZ -0.00017 -0.00119 -0.04704 -0.06072 -0.11953 17 5 C 1S 0.00060 0.00665 0.33490 0.36870 0.17357 18 1PX -0.00019 0.00014 0.08458 0.02094 0.06173 19 1PY -0.00069 -0.00179 -0.07978 -0.01987 -0.05809 20 1PZ 0.00017 0.00119 0.04705 0.06072 -0.11953 21 6 C 1S 0.00056 0.00429 0.35068 0.13639 0.37864 22 1PX -0.00049 -0.00167 0.00153 -0.13149 0.02792 23 1PY -0.00048 0.00087 -0.00299 0.12312 -0.02756 24 1PZ 0.00036 0.00162 0.11847 0.05529 0.00122 25 7 C 1S 0.00004 -0.00105 0.18836 -0.33496 0.30639 26 1PX -0.00022 0.00026 -0.06406 0.04848 -0.08073 27 1PY -0.00008 0.00034 0.06030 -0.04572 0.07614 28 1PZ 0.00006 -0.00035 0.06175 -0.08601 0.00862 29 8 C 1S 0.00004 -0.00105 0.18836 -0.33496 -0.30639 30 1PX -0.00022 0.00026 -0.06406 0.04848 0.08073 31 1PY -0.00008 0.00034 0.06029 -0.04571 -0.07614 32 1PZ -0.00006 0.00035 -0.06175 0.08601 0.00863 33 9 H 1S 0.00023 0.00124 0.10958 0.03148 -0.17471 34 10 H 1S 0.00024 0.00238 0.09828 0.14196 -0.06941 35 11 H 1S 0.00024 0.00238 0.09828 0.14196 0.06941 36 12 H 1S 0.00023 0.00124 0.10958 0.03148 0.17471 37 13 H 1S 0.00004 -0.00062 0.06752 -0.14913 0.09019 38 14 H 1S 0.00004 -0.00062 0.06752 -0.14913 -0.09019 39 15 H 1S 0.00004 -0.00032 0.06254 -0.11389 0.13900 40 16 H 1S 0.00004 -0.00032 0.06254 -0.11389 -0.13900 41 17 S 1S 0.63429 0.00233 0.00363 0.00028 0.00000 42 1PX -0.15057 -0.33726 0.00948 0.00275 0.00000 43 1PY -0.14248 0.36188 0.00326 -0.00142 0.00000 44 1PZ -0.00010 -0.00002 0.00000 0.00000 -0.00305 45 1D 0 -0.07186 -0.00024 0.00009 0.00004 0.00000 46 1D+1 0.00002 0.00003 0.00000 0.00000 -0.00008 47 1D-1 0.00000 -0.00003 0.00000 0.00000 -0.00008 48 1D+2 -0.00733 0.07672 -0.00073 -0.00102 0.00000 49 1D-2 -0.09623 -0.00594 0.00045 0.00017 0.00000 50 18 O 1S 0.44807 0.58655 -0.00740 -0.00682 0.00000 51 1PX 0.21789 0.16959 -0.00059 -0.00100 0.00000 52 1PY -0.14020 -0.06318 0.00236 0.00119 0.00000 53 1PZ 0.00004 0.00005 0.00000 0.00000 -0.00082 54 19 O 1S 0.45226 -0.58341 0.00343 0.00579 0.00000 55 1PX -0.12436 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1.01969 19 1PY 1.01566 20 1PZ 0.99103 21 6 C 1S 1.11431 22 1PX 0.99411 23 1PY 0.99863 24 1PZ 1.07273 25 7 C 1S 1.12468 26 1PX 1.05708 27 1PY 1.05468 28 1PZ 1.11891 29 8 C 1S 1.12468 30 1PX 1.05709 31 1PY 1.05470 32 1PZ 1.11891 33 9 H 1S 0.84718 34 10 H 1S 0.84971 35 11 H 1S 0.84971 36 12 H 1S 0.84718 37 13 H 1S 0.83953 38 14 H 1S 0.83953 39 15 H 1S 0.84284 40 16 H 1S 0.84284 41 17 S 1S 1.90391 42 1PX 0.83341 43 1PY 0.82550 44 1PZ 0.75585 45 1D 0 0.08591 46 1D+1 0.04317 47 1D-1 0.04933 48 1D+2 0.10353 49 1D-2 0.25477 50 18 O 1S 1.86932 51 1PX 1.55744 52 1PY 1.57099 53 1PZ 1.57685 54 19 O 1S 1.86925 55 1PX 1.58638 56 1PY 1.53995 57 1PZ 1.57494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.950564 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.950557 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.179791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134761 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134764 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179786 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.355363 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.355372 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847182 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849713 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849711 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847181 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.839533 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839533 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842841 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842842 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855382 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.574598 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.570526 Mulliken charges: 1 1 C 0.049436 2 C 0.049443 3 C -0.179791 4 C -0.134761 5 C -0.134764 6 C -0.179786 7 C -0.355363 8 C -0.355372 9 H 0.152818 10 H 0.150287 11 H 0.150289 12 H 0.152819 13 H 0.160467 14 H 0.160467 15 H 0.157159 16 H 0.157158 17 S 1.144618 18 O -0.574598 19 O -0.570526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049436 2 C 0.049443 3 C -0.026972 4 C 0.015526 5 C 0.015525 6 C -0.026967 7 C -0.037738 8 C -0.037747 17 S 1.144618 18 O -0.574598 19 O -0.570526 APT charges: 1 1 C 0.049436 2 C 0.049443 3 C -0.179791 4 C -0.134761 5 C -0.134764 6 C -0.179786 7 C -0.355363 8 C -0.355372 9 H 0.152818 10 H 0.150287 11 H 0.150289 12 H 0.152819 13 H 0.160467 14 H 0.160467 15 H 0.157159 16 H 0.157158 17 S 1.144618 18 O -0.574598 19 O -0.570526 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049436 2 C 0.049443 3 C -0.026972 4 C 0.015526 5 C 0.015525 6 C -0.026967 7 C -0.037738 8 C -0.037747 17 S 1.144618 18 O -0.574598 19 O -0.570526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0166 Y= 0.7759 Z= 0.0009 Tot= 1.2789 N-N= 3.239055875320D+02 E-N=-5.763617188623D+02 KE=-3.410102730248D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187987 -0.897142 2 O -1.119948 -0.874263 3 O -1.094342 -1.102907 4 O -1.017025 -1.020785 5 O -0.994654 -1.003452 6 O -0.907131 -0.908910 7 O -0.840233 -0.852573 8 O -0.771709 -0.772903 9 O -0.736369 -0.584148 10 O -0.723754 -0.732494 11 O -0.632709 -0.624729 12 O -0.609673 -0.576466 13 O -0.596387 -0.609891 14 O -0.561010 -0.376940 15 O -0.545886 -0.375160 16 O -0.541334 -0.358821 17 O -0.532456 -0.526551 18 O -0.528044 -0.497285 19 O -0.510015 -0.525404 20 O -0.497437 -0.491030 21 O -0.491040 -0.488504 22 O -0.452414 -0.443618 23 O -0.441567 -0.265620 24 O -0.440452 -0.263138 25 O -0.431026 -0.440125 26 O -0.404285 -0.421173 27 O -0.403342 -0.416541 28 O -0.351659 -0.241390 29 O -0.323481 -0.358554 30 V -0.032822 -0.311737 31 V -0.015056 -0.113679 32 V 0.015681 -0.078588 33 V 0.033544 -0.273328 34 V 0.034325 -0.269324 35 V 0.089714 -0.237451 36 V 0.112978 -0.000189 37 V 0.135734 -0.217723 38 V 0.138280 -0.213349 39 V 0.149469 -0.229696 40 V 0.162993 -0.197930 41 V 0.184425 -0.200648 42 V 0.192561 -0.210412 43 V 0.194386 -0.226726 44 V 0.207550 -0.204772 45 V 0.210313 -0.221625 46 V 0.213533 -0.237008 47 V 0.215181 -0.237090 48 V 0.218340 -0.234455 49 V 0.219700 -0.204280 50 V 0.223046 -0.218036 51 V 0.223848 -0.244123 52 V 0.235848 -0.241110 53 V 0.306611 -0.039304 54 V 0.313818 -0.115656 55 V 0.316536 -0.089637 56 V 0.328896 -0.092657 57 V 0.354788 -0.039490 Total kinetic energy from orbitals=-3.410102730248D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.796 -59.328 79.741 0.005 0.002 71.870 This type of calculation cannot be archived. DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 18:03:30 2018.