Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15444. 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 1 EXO\hnt14_IRCALTEXOtsPM6.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 1.55996 -0.37651 -0.17972 C 1.05181 0.91381 0.35965 C -0.20517 0.82198 1.13138 C -0.5718 -0.37556 1.7298 C -0.12141 -1.59856 1.18632 C 0.67968 -1.55406 0.05307 C 2.73072 -0.51412 -0.81662 C 1.67654 2.08656 0.17606 H -0.6228 1.76263 1.49551 H -1.30582 -0.3874 2.53817 H -0.51512 -2.5389 1.55906 H 0.88448 -2.45345 -0.53055 H 3.41759 0.30335 -0.98658 H 2.59772 2.19393 -0.37601 H 3.08719 -1.45509 -1.21121 H 1.31518 3.02146 0.57635 S -1.39798 0.37199 -0.78901 O -2.75914 0.48624 -0.36689 O -0.65246 -0.83868 -1.16814 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 1.559963 -0.376505 -0.179716 2 6 0 1.051814 0.913811 0.359654 3 6 0 -0.205168 0.821976 1.131378 4 6 0 -0.571802 -0.375558 1.729797 5 6 0 -0.121407 -1.598563 1.186322 6 6 0 0.679683 -1.554062 0.053067 7 6 0 2.730718 -0.514121 -0.816619 8 6 0 1.676543 2.086562 0.176064 9 1 0 -0.622801 1.762629 1.495505 10 1 0 -1.305818 -0.387402 2.538171 11 1 0 -0.515122 -2.538902 1.559055 12 1 0 0.884483 -2.453452 -0.530553 13 1 0 3.417589 0.303350 -0.986583 14 1 0 2.597724 2.193927 -0.376013 15 1 0 3.087195 -1.455089 -1.211209 16 1 0 1.315182 3.021464 0.576354 17 16 0 -1.397982 0.371988 -0.789012 18 8 0 -2.759139 0.486237 -0.366886 19 8 0 -0.652460 -0.838683 -1.168140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487969 0.000000 3 C 2.504199 1.477835 0.000000 4 C 2.861933 2.485134 1.388025 0.000000 5 C 2.487266 2.893415 2.422611 1.412077 0.000000 6 C 1.488530 2.514533 2.755226 2.401356 1.388522 7 C 1.339870 2.498265 3.768192 4.172538 3.649987 8 C 2.491359 1.341393 2.460211 3.678475 4.222960 9 H 3.485214 2.194307 1.091711 2.151589 3.412419 10 H 3.949649 3.463744 2.157103 1.091965 2.167311 11 H 3.464861 3.976818 3.402129 2.170812 1.085439 12 H 2.212028 3.486965 3.831159 3.398175 2.165712 13 H 2.136355 2.789607 4.228368 4.873898 4.567634 14 H 2.778957 2.137695 3.465643 4.591578 4.921132 15 H 2.135359 3.496008 4.638145 4.816966 4.007975 16 H 3.489664 2.135070 2.730799 4.053504 4.876525 17 S 3.111418 2.759439 2.305036 2.754233 3.068332 18 O 4.408401 3.903081 2.979980 3.150113 3.703576 19 O 2.466862 2.882697 2.871523 2.935818 2.530400 6 7 8 9 10 6 C 0.000000 7 C 2.458572 0.000000 8 C 3.776639 2.976618 0.000000 9 H 3.844155 4.666433 2.670738 0.000000 10 H 3.388075 5.250171 4.538119 2.485216 0.000000 11 H 2.159970 4.503226 5.301979 4.303348 2.492553 12 H 1.091539 2.692846 4.662445 4.914484 4.299192 13 H 3.467994 1.081175 2.750061 4.961351 5.933937 14 H 4.232070 2.746879 1.079301 3.749717 5.513018 15 H 2.721085 1.080832 4.056816 5.607502 5.873361 16 H 4.648992 4.055179 1.079285 2.487023 4.726387 17 S 2.955581 4.222809 3.650184 2.784566 3.413988 18 O 4.020532 5.598348 4.746695 3.108314 3.363739 19 O 1.943635 3.416841 3.973437 3.723266 3.790419 11 12 13 14 15 11 H 0.000000 12 H 2.516477 0.000000 13 H 5.479497 3.771544 0.000000 14 H 5.986148 4.955523 2.149245 0.000000 15 H 4.671798 2.512362 1.803254 3.775242 0.000000 16 H 5.935772 5.602272 3.775054 1.799093 5.135654 17 S 3.842674 3.641368 4.820111 4.410861 4.861407 18 O 4.230405 4.684500 6.210430 5.622479 6.217817 19 O 3.216706 2.318661 4.231135 4.515295 3.790360 16 17 18 19 16 H 0.000000 17 S 4.030534 0.000000 18 O 4.890518 1.429682 0.000000 19 O 4.670718 1.471484 2.614482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588212 0.9422337 0.8590236 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.947902847435 -0.711491337662 -0.339614021698 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.987640402735 1.726852527218 0.679647562597 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 -0.387711331232 1.553309527805 2.137994572772 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 -1.080549182236 -0.709701767014 3.268842595487 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 -0.229425980615 -3.020846276164 2.241823685417 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.284414727178 -2.936751573525 0.100282096694 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 5.160309166141 -0.971547889165 -1.543186264911 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 3.168207120006 3.943030739286 0.332712741860 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.176923325287 3.330886083882 2.826094880361 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 -2.467638399392 -0.732083683332 4.796448068432 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 -0.973439505024 -4.797829458236 2.946186976106 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.671430639193 -4.636352360181 -1.002599868981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.458307244763 0.573248422411 -1.864371677361 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 4.908986928824 4.145921185543 -0.710561592405 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 5.833953068814 -2.749719708974 -2.288853299686 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 2.485333794901 5.709739480373 1.089151215593 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 -2.641803118704 0.702955444720 -1.491016595560 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 -5.214017072564 0.918854765676 -0.693314061990 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 -1.232970712663 -1.584881182307 -2.207464684869 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 347.7641652794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644061681396E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-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=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.07717 -0.33121 -0.20276 -0.31859 0.28879 2 1PX -0.03659 0.05967 -0.00519 -0.13757 0.07030 3 1PY 0.00483 -0.00399 -0.01203 -0.08998 -0.19272 4 1PZ 0.01454 -0.03318 -0.02214 0.06774 -0.07197 5 2 C 1S 0.09590 -0.31215 -0.20572 -0.29256 -0.33516 6 1PX -0.03572 0.02283 -0.00693 -0.14014 0.05899 7 1PY -0.02633 0.06634 0.01799 -0.06306 -0.17929 8 1PZ 0.00354 -0.00080 -0.00965 0.08623 -0.06567 9 3 C 1S 0.14402 -0.26339 -0.17427 0.14105 -0.34807 10 1PX -0.01457 -0.06249 -0.03114 -0.09305 -0.05651 11 1PY -0.04762 0.08562 0.03550 -0.13502 -0.03348 12 1PZ -0.03496 0.02211 -0.00340 0.08531 0.01379 13 4 C 1S 0.13046 -0.26546 -0.16750 0.38708 -0.13408 14 1PX 0.01133 -0.06620 -0.03452 0.02424 -0.00241 15 1PY 0.01379 0.00095 -0.01110 -0.04454 -0.13034 16 1PZ -0.05634 0.08340 0.03588 -0.05445 0.00745 17 5 C 1S 0.10121 -0.27313 -0.14405 0.35312 0.16290 18 1PX -0.00171 -0.03621 -0.02180 -0.02676 0.07559 19 1PY 0.04797 -0.09255 -0.04756 0.08848 -0.04917 20 1PZ -0.02356 0.05762 0.00840 0.00736 -0.09755 21 6 C 1S 0.08925 -0.31020 -0.14159 0.10934 0.37108 22 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05112 23 1PY 0.03928 -0.09045 -0.02805 -0.04169 0.01022 24 1PZ 0.01721 -0.04568 -0.04843 0.11698 -0.00385 25 7 C 1S 0.01832 -0.14985 -0.12291 -0.34721 0.30609 26 1PX -0.01550 0.07822 0.04868 0.08864 -0.09071 27 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 28 1PZ 0.00751 -0.04284 -0.03232 -0.05186 0.03914 29 8 C 1S 0.02724 -0.13588 -0.11834 -0.31357 -0.33671 30 1PX -0.01406 0.03616 0.02341 0.02109 0.08535 31 1PY -0.01845 0.07560 0.05403 0.10386 0.07289 32 1PZ 0.00298 -0.00848 -0.00912 0.00721 -0.03917 33 9 H 1S 0.04678 -0.07389 -0.06400 0.03667 -0.16196 34 10 H 1S 0.03843 -0.07347 -0.05426 0.14773 -0.05682 35 11 H 1S 0.02615 -0.07595 -0.04270 0.13014 0.06585 36 12 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17206 37 13 H 1S 0.00557 -0.05134 -0.04642 -0.15121 0.08967 38 14 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 39 15 H 1S 0.00530 -0.04992 -0.04145 -0.11961 0.14042 40 16 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 41 17 S 1S 0.60943 0.10619 0.10002 -0.04457 -0.02019 42 1PX -0.12715 -0.26908 0.26939 0.00180 -0.05263 43 1PY -0.16398 0.07769 -0.24163 0.01686 -0.02017 44 1PZ 0.06220 0.02621 -0.14679 0.04497 -0.02511 45 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 46 1D+1 -0.04295 -0.02581 0.00206 0.00744 -0.00662 47 1D-1 0.02213 -0.00052 0.02332 -0.00652 -0.00421 48 1D+2 0.03779 0.04198 -0.05626 -0.00152 0.00713 49 1D-2 -0.05142 0.00478 -0.04213 0.00734 -0.00320 50 18 O 1S 0.46269 0.40690 -0.38586 -0.02776 0.07631 51 1PX 0.25081 0.14056 -0.09903 -0.01003 0.00910 52 1PY -0.04850 -0.00709 -0.02095 0.00249 -0.00684 53 1PZ -0.07110 -0.05442 0.01867 0.01520 -0.01369 54 19 O 1S 0.38061 -0.21639 0.61726 -0.07580 0.03553 55 1PX -0.12130 -0.03939 -0.10596 0.01915 0.03751 56 1PY 0.16582 -0.03562 0.17023 -0.03687 -0.03340 57 1PZ 0.08652 -0.05816 0.03295 0.02404 0.02382 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.11433 -0.15251 -0.23520 -0.09449 0.19070 2 1PX 0.19107 0.21736 0.07343 0.05183 -0.08651 3 1PY 0.01448 0.05180 -0.27497 -0.00484 -0.16361 4 1PZ -0.09953 -0.09088 -0.11061 -0.01140 -0.00701 5 2 C 1S -0.13670 -0.13257 -0.22260 -0.01159 -0.20530 6 1PX -0.08550 0.19025 -0.12504 -0.08293 0.15204 7 1PY -0.14357 0.18822 0.25553 0.04220 -0.01518 8 1PZ 0.03764 -0.06497 0.12044 0.01198 -0.10741 9 3 C 1S 0.27439 -0.24973 0.27639 0.03127 -0.13711 10 1PX -0.11085 -0.08292 -0.11752 -0.00704 -0.19287 11 1PY -0.09735 -0.06289 0.14265 0.07563 -0.14518 12 1PZ 0.10495 0.08883 0.10142 -0.12675 0.12195 13 4 C 1S 0.29102 0.27480 -0.05392 -0.15731 0.20193 14 1PX -0.03889 -0.05561 -0.02953 0.02268 -0.10864 15 1PY 0.18126 -0.22787 0.22440 -0.04582 0.08966 16 1PZ 0.02151 0.06792 -0.00056 -0.07957 0.08438 17 5 C 1S -0.25400 0.31616 -0.10320 0.12720 -0.23286 18 1PX -0.10198 -0.13682 0.08778 0.03483 0.00722 19 1PY 0.12113 0.02041 -0.09788 -0.09386 0.15079 20 1PZ 0.15135 0.15803 -0.14986 -0.04464 0.01535 21 6 C 1S -0.33718 -0.19081 0.25699 0.01064 0.12450 22 1PX 0.09978 -0.10035 0.00878 -0.02734 0.19029 23 1PY 0.07611 -0.08588 -0.18248 -0.07815 0.11418 24 1PZ -0.08854 0.09588 -0.09867 0.12715 -0.14079 25 7 C 1S 0.36804 0.26026 0.17629 0.10778 -0.22132 26 1PX -0.01916 0.08248 0.11020 0.07725 -0.20029 27 1PY 0.00186 0.03997 -0.12432 -0.01263 -0.03573 28 1PZ 0.01034 -0.03102 -0.08885 -0.03645 0.08851 29 8 C 1S -0.31827 0.32233 0.18888 -0.03279 0.23913 30 1PX 0.02457 0.07424 -0.01265 -0.03136 0.14369 31 1PY 0.02426 0.04529 0.17895 0.01055 0.16594 32 1PZ -0.00798 -0.03195 0.03871 0.00528 -0.06507 33 9 H 1S 0.11842 -0.10622 0.24488 0.03031 -0.06848 34 10 H 1S 0.15103 0.17472 -0.01379 -0.11610 0.17400 35 11 H 1S -0.12286 0.19090 -0.04571 0.08857 -0.18386 36 12 H 1S -0.14888 -0.08232 0.24117 -0.00358 0.06487 37 13 H 1S 0.15700 0.17643 0.08390 0.07624 -0.19597 38 14 H 1S -0.12579 0.20263 0.08858 -0.02814 0.20767 39 15 H 1S 0.16220 0.12232 0.18648 0.08055 -0.14873 40 16 H 1S -0.14102 0.15068 0.19036 -0.00353 0.15957 41 17 S 1S 0.03620 -0.02964 -0.05054 0.48302 0.18343 42 1PX 0.03571 -0.03718 -0.00155 0.07597 0.00604 43 1PY 0.00525 -0.05085 0.02052 0.04411 0.00632 44 1PZ 0.02392 -0.05018 0.04850 0.00853 -0.00186 45 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 46 1D+1 0.00347 -0.00692 0.00344 0.00859 -0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 49 1D-2 0.00057 -0.00460 0.00454 0.00297 -0.00176 50 18 O 1S -0.07646 0.00482 0.03300 -0.46371 -0.18798 51 1PX 0.00414 -0.01110 -0.01151 0.22389 0.10927 52 1PY 0.00240 -0.01338 0.00991 -0.00805 -0.01131 53 1PZ 0.01257 -0.01124 0.02396 -0.05705 -0.02905 54 19 O 1S -0.03826 0.04950 0.10113 -0.46680 -0.17061 55 1PX -0.03850 -0.07468 0.06051 -0.15653 -0.00896 56 1PY 0.04800 0.00619 -0.09048 0.24145 0.09268 57 1PZ -0.03252 -0.03577 0.01853 0.06522 0.03340 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.10337 -0.06991 0.18692 0.04999 0.00996 2 1PX -0.12875 0.01813 0.19211 -0.06236 0.10237 3 1PY 0.02652 0.31614 0.04841 0.01711 0.00392 4 1PZ 0.08541 0.01134 -0.01159 -0.18025 -0.00395 5 2 C 1S -0.09974 0.02633 -0.20384 -0.05281 -0.00965 6 1PX -0.05170 0.22607 -0.00366 -0.13469 0.01240 7 1PY -0.13609 -0.09886 -0.15463 -0.00289 -0.00247 8 1PZ 0.01242 -0.17701 0.01700 -0.14163 0.10042 9 3 C 1S -0.02102 0.01759 0.19871 -0.00594 0.02200 10 1PX 0.04027 -0.23080 -0.13744 -0.13693 0.08569 11 1PY -0.28381 -0.08689 0.15128 0.12916 -0.05508 12 1PZ -0.06881 0.11487 0.11212 -0.24819 0.05036 13 4 C 1S -0.03603 0.01092 -0.17095 -0.06870 0.00834 14 1PX 0.21680 -0.13298 0.10663 -0.15187 0.15647 15 1PY 0.05257 0.25663 0.10041 -0.18465 -0.02353 16 1PZ -0.29298 0.01506 -0.11509 -0.09943 -0.09067 17 5 C 1S -0.05228 -0.06461 0.17647 0.04286 0.02843 18 1PX 0.12412 0.04542 0.05918 -0.27180 0.00263 19 1PY 0.30011 -0.15689 -0.19119 -0.01467 0.09606 20 1PZ -0.18097 -0.22287 -0.01411 0.05146 0.02313 21 6 C 1S -0.01958 0.09425 -0.12935 -0.10209 -0.04285 22 1PX -0.13304 -0.20467 -0.04225 -0.13317 -0.05154 23 1PY 0.20437 -0.23605 0.06839 0.13849 -0.00178 24 1PZ 0.13773 -0.01716 0.23058 -0.21469 -0.02402 25 7 C 1S 0.08661 -0.01815 -0.04833 0.00248 0.00424 26 1PX 0.24744 0.10956 -0.25772 -0.10770 -0.07005 27 1PY 0.03873 0.31737 0.16779 0.01316 0.04039 28 1PZ -0.11408 -0.00915 0.20692 -0.04931 0.07090 29 8 C 1S 0.09136 -0.04693 0.03384 0.00581 -0.00102 30 1PX 0.17097 0.19044 0.18138 -0.03861 -0.00443 31 1PY 0.19105 -0.22794 0.26184 0.11646 0.03607 32 1PZ -0.06950 -0.16655 -0.04592 -0.06552 0.06936 33 9 H 1S -0.18851 0.03493 0.24722 0.05808 -0.03004 34 10 H 1S -0.25732 0.07064 -0.19346 -0.01353 -0.12137 35 11 H 1S -0.25815 -0.00504 0.17975 0.10782 -0.03731 36 12 H 1S -0.18364 0.15492 -0.20177 -0.06602 -0.01288 37 13 H 1S 0.18336 0.20044 -0.06810 -0.03354 -0.01871 38 14 H 1S 0.18205 0.12990 0.15271 0.01090 -0.02449 39 15 H 1S 0.09853 -0.15636 -0.23351 -0.02043 -0.05796 40 16 H 1S 0.09571 -0.22943 0.12363 0.06463 0.03879 41 17 S 1S -0.04480 0.02691 -0.06442 0.04708 0.02764 42 1PX 0.04500 -0.01622 0.01317 0.13919 -0.32970 43 1PY -0.02535 0.01397 -0.03442 0.16474 0.18621 44 1PZ 0.08928 0.11886 -0.03176 0.37485 -0.03904 45 1D 0 -0.00048 0.00586 0.00422 0.01050 -0.00124 46 1D+1 0.00697 0.00234 -0.00041 -0.00454 -0.00197 47 1D-1 -0.01288 -0.01430 0.01518 -0.03002 -0.01068 48 1D+2 0.00107 0.00136 -0.01900 0.02440 0.05890 49 1D-2 -0.00368 0.00881 -0.00337 -0.00579 0.03262 50 18 O 1S 0.05702 -0.07683 0.07431 -0.02912 -0.33212 51 1PX -0.03922 0.09275 -0.09431 0.14361 0.45354 52 1PY -0.01047 -0.00731 -0.00010 0.10522 0.06822 53 1PZ 0.05968 0.04837 0.02202 0.24996 -0.28067 54 19 O 1S -0.02231 0.02096 0.01657 0.08212 0.25919 55 1PX 0.04840 0.04890 -0.10781 0.35967 0.10640 56 1PY 0.00074 -0.11722 0.04661 -0.12866 -0.44959 57 1PZ 0.12385 0.10722 -0.06731 0.28538 -0.21349 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 1 1 C 1S -0.02459 0.02875 -0.07793 -0.00651 0.04391 2 1PX 0.28649 -0.10850 0.15777 0.12177 0.02607 3 1PY -0.06489 -0.10044 -0.03856 0.05879 0.11788 4 1PZ -0.11771 0.08711 -0.18289 -0.08084 0.07483 5 2 C 1S -0.01058 -0.04799 -0.03313 -0.04107 0.04610 6 1PX 0.12799 0.17913 0.06587 -0.10304 0.08191 7 1PY 0.27210 0.16228 0.21254 0.05918 -0.08448 8 1PZ 0.01755 -0.09127 -0.10239 0.04507 -0.01962 9 3 C 1S -0.03439 -0.06152 0.02826 -0.07225 -0.08707 10 1PX -0.07739 -0.21602 -0.10959 0.07344 -0.03745 11 1PY -0.09727 0.37084 -0.15706 0.03659 -0.28052 12 1PZ 0.03841 0.14276 0.00402 -0.05821 0.05394 13 4 C 1S 0.01959 -0.02958 0.03581 0.06212 0.00076 14 1PX 0.05696 -0.10384 0.16383 -0.04347 -0.13687 15 1PY 0.02879 -0.10246 0.04088 -0.09809 0.33608 16 1PZ -0.18672 0.13971 -0.23074 0.07259 0.11163 17 5 C 1S 0.00160 0.04564 0.04400 -0.04626 -0.00805 18 1PX 0.01793 0.18591 0.02099 0.06421 0.13066 19 1PY 0.16142 0.18994 0.10879 0.18228 -0.31300 20 1PZ -0.15014 -0.16344 -0.00475 -0.10079 -0.19560 21 6 C 1S -0.02771 0.05372 -0.02171 0.08925 -0.05843 22 1PX -0.11914 -0.07941 -0.02068 -0.07232 -0.14875 23 1PY -0.04977 0.35219 -0.11326 -0.08444 0.02902 24 1PZ 0.06484 0.27602 -0.00854 -0.00063 0.21462 25 7 C 1S 0.00956 0.01146 -0.00634 0.03471 0.03104 26 1PX -0.26265 0.11226 -0.19404 -0.02281 -0.02244 27 1PY -0.07604 -0.02651 -0.07404 0.50515 -0.22500 28 1PZ 0.14352 -0.03228 0.02712 0.10722 0.00594 29 8 C 1S 0.00806 -0.01149 0.02047 -0.03596 0.02598 30 1PX -0.20071 -0.08110 -0.00473 -0.29587 -0.23049 31 1PY -0.20164 -0.20164 -0.24702 0.21333 0.16063 32 1PZ 0.11675 0.00765 -0.10490 0.20591 0.20223 33 9 H 1S -0.05107 0.28633 -0.05475 -0.04174 -0.19690 34 10 H 1S -0.11855 0.11304 -0.19427 0.09816 0.13395 35 11 H 1S -0.13702 -0.17905 -0.05164 -0.18175 0.11095 36 12 H 1S -0.02998 -0.30707 0.05819 0.08030 -0.16101 37 13 H 1S -0.18068 0.04711 -0.13332 0.25358 -0.13949 38 14 H 1S -0.18194 -0.07462 0.01968 -0.23977 -0.20810 39 15 H 1S -0.05177 0.04938 -0.01142 -0.33563 0.15497 40 16 H 1S -0.04629 -0.10207 -0.17287 0.23812 0.22669 41 17 S 1S -0.08384 0.00284 0.10270 0.04548 0.01759 42 1PX -0.05165 -0.02273 0.18423 0.07600 0.04468 43 1PY -0.26135 0.09154 0.29521 0.06932 0.12617 44 1PZ 0.22085 -0.02565 -0.15111 -0.07980 0.05251 45 1D 0 0.00458 -0.00826 0.00581 -0.00754 0.00091 46 1D+1 0.00502 -0.01032 -0.00524 0.00600 -0.02156 47 1D-1 -0.02488 0.00604 0.03028 0.00415 0.00906 48 1D+2 -0.04148 0.01006 0.01763 0.00295 0.00733 49 1D-2 0.03846 -0.02298 -0.06942 -0.02534 -0.04158 50 18 O 1S -0.02667 -0.03047 0.11474 0.05545 -0.00253 51 1PX 0.02007 0.06214 -0.13241 -0.08932 0.07647 52 1PY -0.26611 0.11164 0.40075 0.11161 0.21152 53 1PZ 0.18398 -0.03847 -0.05284 -0.04788 0.08931 54 19 O 1S -0.06364 0.05264 0.02825 -0.03304 0.05504 55 1PX -0.22426 0.07822 0.23841 0.07233 0.09805 56 1PY -0.13544 0.00691 0.23938 0.11089 0.02664 57 1PZ 0.27261 -0.00756 -0.20854 0.00310 -0.00486 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.03134 0.05274 -0.03862 0.04118 -0.02719 2 1PX 0.14688 -0.22129 0.10178 0.01009 0.06749 3 1PY -0.13919 -0.14698 -0.21142 0.20082 0.22957 4 1PZ 0.24745 0.04125 -0.00753 0.22765 -0.02706 5 2 C 1S -0.00349 -0.06103 -0.02316 0.01050 0.01264 6 1PX 0.05324 0.22188 0.00728 0.30713 0.14578 7 1PY 0.01718 0.13859 0.11374 -0.20493 -0.14903 8 1PZ 0.22574 -0.05518 0.34613 0.08143 0.10393 9 3 C 1S -0.02550 -0.01040 0.01148 -0.02920 -0.02887 10 1PX 0.11621 -0.19259 0.28647 -0.12629 0.08764 11 1PY 0.00857 -0.15038 -0.05490 0.13173 0.13117 12 1PZ -0.01421 0.23241 0.11792 0.18623 0.19450 13 4 C 1S 0.00335 -0.02448 -0.01579 -0.00671 0.00552 14 1PX 0.09084 0.17832 0.05471 0.09649 0.15388 15 1PY -0.05899 0.15370 0.09923 -0.12716 -0.08297 16 1PZ 0.11427 -0.17850 0.17028 -0.11666 0.10192 17 5 C 1S -0.01659 0.03309 -0.01373 -0.00817 0.02314 18 1PX 0.16427 -0.11135 -0.03267 -0.17033 0.08423 19 1PY 0.01769 -0.17166 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1PY 0.94338 8 1PZ 0.93959 9 3 C 1S 1.12157 10 1PX 1.06008 11 1PY 1.07337 12 1PZ 1.09467 13 4 C 1S 1.11122 14 1PX 0.96946 15 1PY 0.95410 16 1PZ 0.96206 17 5 C 1S 1.10465 18 1PX 1.12409 19 1PY 1.06631 20 1PZ 1.05874 21 6 C 1S 1.12800 22 1PX 0.85587 23 1PY 0.99626 24 1PZ 0.89699 25 7 C 1S 1.12360 26 1PX 1.03871 27 1PY 1.14753 28 1PZ 1.01775 29 8 C 1S 1.12079 30 1PX 1.11311 31 1PY 1.06567 32 1PZ 1.10121 33 9 H 1S 0.82859 34 10 H 1S 0.85344 35 11 H 1S 0.82742 36 12 H 1S 0.85486 37 13 H 1S 0.83967 38 14 H 1S 0.83810 39 15 H 1S 0.84181 40 16 H 1S 0.83867 41 17 S 1S 1.87620 42 1PX 0.78379 43 1PY 0.86204 44 1PZ 0.82473 45 1D 0 0.05997 46 1D+1 0.09232 47 1D-1 0.03758 48 1D+2 0.10778 49 1D-2 0.16574 50 18 O 1S 1.87575 51 1PX 1.44270 52 1PY 1.66678 53 1PZ 1.64346 54 19 O 1S 1.88899 55 1PX 1.56520 56 1PY 1.57740 57 1PZ 1.59256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.008088 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.349700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.996834 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.877119 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 4.327589 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.400776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828589 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853440 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827418 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854864 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 0.839670 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841808 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810146 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628689 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 6.624147 Mulliken charges: 1 1 C -0.008088 2 C 0.099437 3 C -0.349700 4 C 0.003166 5 C -0.353782 6 C 0.122881 7 C -0.327589 8 C -0.400776 9 H 0.171411 10 H 0.146560 11 H 0.172582 12 H 0.145136 13 H 0.160330 14 H 0.161896 15 H 0.158192 16 H 0.161327 17 S 1.189854 18 O -0.628689 19 O -0.624147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008088 2 C 0.099437 3 C -0.178289 4 C 0.149725 5 C -0.181201 6 C 0.268017 7 C -0.009066 8 C -0.077554 17 S 1.189854 18 O -0.628689 19 O -0.624147 APT charges: 1 1 C -0.008088 2 C 0.099437 3 C -0.349700 4 C 0.003166 5 C -0.353782 6 C 0.122881 7 C -0.327589 8 C -0.400776 9 H 0.171411 10 H 0.146560 11 H 0.172582 12 H 0.145136 13 H 0.160330 14 H 0.161896 15 H 0.158192 16 H 0.161327 17 S 1.189854 18 O -0.628689 19 O -0.624147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008088 2 C 0.099437 3 C -0.178289 4 C 0.149725 5 C -0.181201 6 C 0.268017 7 C -0.009066 8 C -0.077554 17 S 1.189854 18 O -0.628689 19 O -0.624147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4726 Y= 0.3388 Z= 0.0810 Tot= 2.4970 N-N= 3.477641652794D+02 E-N=-6.237559357333D+02 KE=-3.449015439118D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170735 -0.928023 2 O -1.109364 -1.039637 3 O -1.070092 -0.910583 4 O -1.018430 -1.022805 5 O -0.994986 -1.003380 6 O -0.902395 -0.909154 7 O -0.850855 -0.862412 8 O -0.774920 -0.775783 9 O -0.749837 -0.639451 10 O -0.719560 -0.713602 11 O -0.636351 -0.628317 12 O -0.612124 -0.580060 13 O -0.603502 -0.608306 14 O -0.586169 -0.493953 15 O -0.547642 -0.401885 16 O -0.543861 -0.468355 17 O -0.528224 -0.520668 18 O -0.521174 -0.435084 19 O -0.514935 -0.520566 20 O -0.494116 -0.478168 21 O -0.473589 -0.384959 22 O -0.457188 -0.441296 23 O -0.444292 -0.383668 24 O -0.437595 -0.394300 25 O -0.426626 -0.333408 26 O -0.405887 -0.387265 27 O -0.375550 -0.363661 28 O -0.350535 -0.278894 29 O -0.314144 -0.337437 30 V -0.032857 -0.297180 31 V -0.015023 -0.161505 32 V 0.014972 -0.156403 33 V 0.024362 -0.268625 34 V 0.047548 -0.207680 35 V 0.079101 -0.202455 36 V 0.097068 -0.080005 37 V 0.130781 -0.220406 38 V 0.134652 -0.223534 39 V 0.148246 -0.239203 40 V 0.163242 -0.183416 41 V 0.169337 -0.213331 42 V 0.184622 -0.243098 43 V 0.193210 -0.210247 44 V 0.202726 -0.185520 45 V 0.207500 -0.241331 46 V 0.209043 -0.240912 47 V 0.211133 -0.227792 48 V 0.215972 -0.239459 49 V 0.219400 -0.240658 50 V 0.221917 -0.234875 51 V 0.226231 -0.247094 52 V 0.233681 -0.249050 53 V 0.269965 -0.070478 54 V 0.280096 -0.125985 55 V 0.285782 -0.105895 56 V 0.291391 -0.109247 57 V 0.322455 -0.042689 Total kinetic energy from orbitals=-3.449015439118D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.245 -15.575 98.092 -20.915 3.371 65.975 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000732 0.000002259 0.000000569 2 6 0.000004138 -0.000001415 0.000002464 3 6 0.000000276 0.000008498 -0.000007483 4 6 -0.000002046 -0.000013829 -0.000000132 5 6 -0.000013506 0.000005293 0.000006576 6 6 0.000006290 0.000001540 -0.000008152 7 6 0.000000562 -0.000000277 -0.000000074 8 6 -0.000001092 0.000000310 -0.000002347 9 1 0.000001141 0.000000281 0.000002564 10 1 0.000000822 0.000000029 0.000000874 11 1 0.000000443 -0.000000483 0.000000862 12 1 0.000002343 -0.000000487 0.000000726 13 1 -0.000000033 0.000000127 -0.000000411 14 1 -0.000000457 0.000000083 -0.000000139 15 1 -0.000000016 0.000000109 0.000000086 16 1 -0.000000072 0.000000332 0.000000244 17 16 -0.000003501 0.000012925 0.000006430 18 8 -0.000001089 0.000000013 0.000000564 19 8 0.000005068 -0.000015309 -0.000003223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015309 RMS 0.000004653 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 0.3033 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 1.611220 -0.372313 -0.163831 2 6 0 1.103206 0.917492 0.376697 3 6 0 -0.163535 0.824019 1.132420 4 6 0 -0.519722 -0.377362 1.747035 5 6 0 -0.072943 -1.593016 1.206118 6 6 0 0.713086 -1.542253 0.051383 7 6 0 2.782916 -0.512613 -0.797505 8 6 0 1.729121 2.089688 0.194969 9 1 0 -0.576674 1.762962 1.506062 10 1 0 -1.243978 -0.381905 2.564318 11 1 0 -0.450259 -2.538042 1.583143 12 1 0 0.921602 -2.445727 -0.525491 13 1 0 3.473579 0.303270 -0.961400 14 1 0 2.652263 2.196705 -0.353642 15 1 0 3.137283 -1.453217 -1.194896 16 1 0 1.366672 3.024684 0.593930 17 16 0 -1.341443 0.376813 -0.765289 18 8 0 -2.706136 0.486817 -0.348084 19 8 0 -0.586448 -0.844654 -1.135933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487900 0.000000 3 C 2.502246 1.478001 0.000000 4 C 2.862228 2.487643 1.395685 0.000000 5 C 2.490639 2.893772 2.419855 1.403573 0.000000 6 C 1.490544 2.511647 2.745241 2.398337 1.397795 7 C 1.339439 2.499075 3.767329 4.171378 3.652083 8 C 2.490801 1.341208 2.462292 3.681377 4.222815 9 H 3.483508 2.193691 1.091745 2.154600 3.406803 10 H 3.949057 3.461703 2.161467 1.092025 2.163983 11 H 3.462946 3.976114 3.404235 2.168000 1.085167 12 H 2.214817 3.486856 3.823275 3.394101 2.171337 13 H 2.135629 2.790419 4.228931 4.872918 4.568573 14 H 2.778426 2.137605 3.467184 4.593490 4.921543 15 H 2.135489 3.496803 4.636550 4.815195 4.011229 16 H 3.489069 2.134681 2.733941 4.057346 4.875493 17 S 3.105022 2.751868 2.277885 2.748778 3.061987 18 O 4.405862 3.901523 2.961489 3.149086 3.697967 19 O 2.449047 2.871957 2.847586 2.921356 2.511760 6 7 8 9 10 6 C 0.000000 7 C 2.462715 0.000000 8 C 3.774115 2.977827 0.000000 9 H 3.834582 4.665994 2.672528 0.000000 10 H 3.389889 5.247362 4.534523 2.483074 0.000000 11 H 2.165930 4.497029 5.300246 4.303552 2.498324 12 H 1.092029 2.697297 4.662739 4.907657 4.300700 13 H 3.471600 1.081454 2.751656 4.962219 5.929207 14 H 4.231343 2.748543 1.079174 3.751354 5.508576 15 H 2.727245 1.080848 4.057933 5.606465 5.871528 16 H 4.645261 4.056391 1.079239 2.490084 4.722581 17 S 2.927603 4.219295 3.644778 2.768631 3.416348 18 O 3.995971 5.597368 4.747169 3.098551 3.372635 19 O 1.893450 3.402557 3.967811 3.712128 3.786600 11 12 13 14 15 11 H 0.000000 12 H 2.517312 0.000000 13 H 5.472135 3.776187 0.000000 14 H 5.982859 4.957509 2.151517 0.000000 15 H 4.665276 2.518416 1.803570 3.776888 0.000000 16 H 5.934956 5.601481 3.776798 1.798940 5.136785 17 S 3.847820 3.625687 4.819576 4.408078 4.857217 18 O 4.238914 4.668165 6.212788 5.624606 6.215011 19 O 3.206163 2.282606 4.222797 4.511218 3.773592 16 17 18 19 16 H 0.000000 17 S 4.024002 0.000000 18 O 4.890392 1.431275 0.000000 19 O 4.666785 1.483029 2.624233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650605 0.9463462 0.8609375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1013525926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.098284 0.005087 0.033907 Rot= 1.000000 -0.000015 -0.000027 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) = 0.603997876192E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-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 0.000046261 0.000199623 -0.000286340 2 6 -0.000041716 0.000187593 -0.000072613 3 6 -0.001960198 0.000174389 -0.003542675 4 6 -0.000077008 -0.001374185 0.000056976 5 6 -0.001008220 0.000638959 0.000837723 6 6 -0.003623304 0.002010893 -0.004349819 7 6 0.000005193 -0.000190474 0.000230238 8 6 0.000089133 0.000055446 0.000175639 9 1 -0.000056388 -0.000043623 -0.000071878 10 1 0.000230381 0.000059110 0.000107732 11 1 0.000272981 0.000021852 0.000088302 12 1 -0.000136666 0.000022793 -0.000133861 13 1 0.000044172 -0.000052403 0.000097463 14 1 0.000033533 0.000001583 0.000058907 15 1 -0.000027424 -0.000006492 -0.000015780 16 1 -0.000006813 0.000009567 -0.000002731 17 16 0.001913615 0.001765188 0.003130858 18 8 0.000206843 -0.000491056 0.000274512 19 8 0.004095627 -0.002988762 0.003417345 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349819 RMS 0.001397871 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 = 0.000005737 at pt 43 Maximum DWI gradient std dev = 0.037786518 at pt 39 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.30319 # 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 1.611268 -0.371031 -0.165064 2 6 0 1.103125 0.918279 0.376474 3 6 0 -0.173453 0.823625 1.115572 4 6 0 -0.519820 -0.382685 1.746915 5 6 0 -0.076978 -1.590007 1.208902 6 6 0 0.694603 -1.532613 0.031268 7 6 0 2.783230 -0.513535 -0.796577 8 6 0 1.729660 2.090048 0.195706 9 1 0 -0.580440 1.760487 1.501181 10 1 0 -1.233128 -0.378647 2.573572 11 1 0 -0.435848 -2.540135 1.589890 12 1 0 0.910841 -2.442165 -0.534563 13 1 0 3.476832 0.301107 -0.955796 14 1 0 2.654212 2.196881 -0.350320 15 1 0 3.135864 -1.453776 -1.196397 16 1 0 1.366187 3.025148 0.593405 17 16 0 -1.337557 0.379636 -0.759774 18 8 0 -2.705631 0.485071 -0.346968 19 8 0 -0.571811 -0.854895 -1.123061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487882 0.000000 3 C 2.500492 1.478132 0.000000 4 C 2.863099 2.490896 1.404901 0.000000 5 C 2.494767 2.894318 2.417362 1.393984 0.000000 6 C 1.492680 2.508571 2.735159 2.395955 1.409062 7 C 1.338884 2.499779 3.766468 4.170924 3.655343 8 C 2.490197 1.340994 2.464106 3.685215 4.222950 9 H 3.481857 2.192868 1.091807 2.158065 3.400693 10 H 3.948516 3.459383 2.166595 1.091874 2.160185 11 H 3.460572 3.975102 3.407155 2.164786 1.084749 12 H 2.217369 3.487054 3.816284 3.390190 2.177528 13 H 2.134796 2.791117 4.229441 4.872929 4.570754 14 H 2.777809 2.137504 3.468480 4.596415 4.922509 15 H 2.135504 3.497513 4.635012 4.813974 4.015766 16 H 3.488462 2.134281 2.736759 4.062134 4.874548 17 S 3.100444 2.745564 2.251486 2.744689 3.056835 18 O 4.404727 3.900981 2.943734 3.148827 3.692762 19 O 2.432636 2.863243 2.826234 2.909028 2.494655 6 7 8 9 10 6 C 0.000000 7 C 2.467025 0.000000 8 C 3.771214 2.978805 0.000000 9 H 3.825034 4.665313 2.673843 0.000000 10 H 3.392800 5.244734 4.530653 2.480306 0.000000 11 H 2.173091 4.490522 5.298279 4.303966 2.505058 12 H 1.092799 2.700761 4.663123 4.902087 4.302931 13 H 3.475287 1.081700 2.752976 4.962659 5.924713 14 H 4.230225 2.749936 1.079052 3.752528 5.503990 15 H 2.733703 1.080860 4.058823 5.605295 5.869980 16 H 4.641143 4.057381 1.079208 2.492546 4.718403 17 S 2.900365 4.216633 3.639543 2.755339 3.420101 18 O 3.971863 5.597049 4.747868 3.091727 3.382872 19 O 1.842710 3.388129 3.963408 3.704989 3.785399 11 12 13 14 15 11 H 0.000000 12 H 2.517234 0.000000 13 H 5.464634 3.779853 0.000000 14 H 5.979314 4.959238 2.153431 0.000000 15 H 4.658401 2.523027 1.803818 3.778244 0.000000 16 H 5.934027 5.600997 3.778260 1.798791 5.137694 17 S 3.854745 3.615048 4.819017 4.405026 4.854228 18 O 4.249142 4.656476 6.215091 5.626564 6.213189 19 O 3.196658 2.250337 4.213766 4.507515 3.756447 16 17 18 19 16 H 0.000000 17 S 4.017469 0.000000 18 O 4.890398 1.432882 0.000000 19 O 4.664421 1.497468 2.636478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703700 0.9499260 0.8625258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3861075927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000149 0.000001 0.000105 Rot= 1.000000 0.000000 -0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468043446801E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101373 0.000512150 -0.000548562 2 6 -0.000000049 0.000369887 -0.000113186 3 6 -0.004558982 0.000003571 -0.007852168 4 6 -0.000183443 -0.002530282 0.000167304 5 6 -0.001949244 0.001225396 0.001450150 6 6 -0.008476756 0.004530837 -0.009517881 7 6 0.000104120 -0.000403488 0.000454886 8 6 0.000214517 0.000142927 0.000362162 9 1 -0.000143142 -0.000107608 -0.000187981 10 1 0.000488707 0.000137463 0.000312366 11 1 0.000607181 -0.000017972 0.000233724 12 1 -0.000369006 0.000124860 -0.000306772 13 1 0.000115425 -0.000097183 0.000212215 14 1 0.000080836 0.000003659 0.000125005 15 1 -0.000059631 -0.000015167 -0.000051098 16 1 -0.000020377 0.000023492 -0.000019937 17 16 0.004503305 0.003898021 0.006879114 18 8 0.000339499 -0.001070670 0.000699802 19 8 0.009205665 -0.006729895 0.007700856 ------------------------------------------------------------------- Cartesian Forces: Max 0.009517881 RMS 0.003122249 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 = 0.000004633 at pt 69 Maximum DWI gradient std dev = 0.012309825 at pt 67 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.60635 # 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 1.611521 -0.369866 -0.166079 2 6 0 1.103185 0.918995 0.376339 3 6 0 -0.183267 0.823369 1.098818 4 6 0 -0.520064 -0.388018 1.747156 5 6 0 -0.081038 -1.587177 1.211870 6 6 0 0.676247 -1.522868 0.011052 7 6 0 2.783554 -0.514383 -0.795677 8 6 0 1.730149 2.090381 0.196429 9 1 0 -0.583941 1.758028 1.496624 10 1 0 -1.221715 -0.375110 2.583243 11 1 0 -0.420721 -2.542283 1.596694 12 1 0 0.901567 -2.439002 -0.542312 13 1 0 3.479915 0.299011 -0.950623 14 1 0 2.656083 2.197015 -0.347167 15 1 0 3.134491 -1.454272 -1.197828 16 1 0 1.365649 3.025639 0.592783 17 16 0 -1.333909 0.382816 -0.754318 18 8 0 -2.705254 0.483392 -0.345762 19 8 0 -0.557021 -0.865848 -1.110857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487879 0.000000 3 C 2.499008 1.478540 0.000000 4 C 2.864342 2.494467 1.414650 0.000000 5 C 2.499069 2.895064 2.415360 1.384650 0.000000 6 C 1.495168 2.505675 2.725220 2.394389 1.421119 7 C 1.338260 2.500366 3.765729 4.170834 3.658827 8 C 2.489638 1.340744 2.465925 3.689265 4.223263 9 H 3.480311 2.192125 1.091960 2.161564 3.394759 10 H 3.947915 3.456920 2.172152 1.091569 2.156598 11 H 3.457857 3.973915 3.410554 2.161796 1.084298 12 H 2.219665 3.487221 3.809625 3.386626 2.183638 13 H 2.133963 2.791783 4.230137 4.873382 4.573233 14 H 2.777189 2.137355 3.469825 4.599620 4.923671 15 H 2.135387 3.498085 4.633546 4.813065 4.020439 16 H 3.487948 2.133937 2.739563 4.067130 4.873833 17 S 3.096468 2.739581 2.225349 2.741149 3.052286 18 O 4.403962 3.900691 2.926228 3.148763 3.687815 19 O 2.416853 2.855468 2.806387 2.897917 2.478292 6 7 8 9 10 6 C 0.000000 7 C 2.471558 0.000000 8 C 3.768374 2.979720 0.000000 9 H 3.815661 4.664603 2.675066 0.000000 10 H 3.396436 5.242011 4.526481 2.477453 0.000000 11 H 2.181010 4.483659 5.296089 4.304570 2.512272 12 H 1.093747 2.703743 4.663432 4.896841 4.305470 13 H 3.479169 1.081913 2.754345 4.963132 5.920133 14 H 4.229137 2.751198 1.078992 3.753670 5.499132 15 H 2.740266 1.080867 4.059642 5.604077 5.868357 16 H 4.637090 4.058329 1.079196 2.494929 4.713967 17 S 2.873700 4.214283 3.634302 2.742335 3.424376 18 O 3.948030 5.596873 4.748598 3.085296 3.393668 19 O 1.792011 3.373767 3.959726 3.699244 3.785369 11 12 13 14 15 11 H 0.000000 12 H 2.516835 0.000000 13 H 5.456806 3.783029 0.000000 14 H 5.975472 4.960752 2.155291 0.000000 15 H 4.651091 2.526923 1.804003 3.779470 0.000000 16 H 5.933019 5.600546 3.779779 1.798707 5.138550 17 S 3.862301 3.606239 4.818554 4.401946 4.851617 18 O 4.259922 4.646308 6.217408 5.628538 6.211535 19 O 3.187451 2.219355 4.204690 4.504263 3.739126 16 17 18 19 16 H 0.000000 17 S 4.010837 0.000000 18 O 4.890413 1.434440 0.000000 19 O 4.662909 1.513221 2.649665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751989 0.9532832 0.8639521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6492737516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 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) = 0.222801817591E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-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 0.000249921 0.000800611 -0.000716714 2 6 0.000108944 0.000520567 -0.000128261 3 6 -0.007317164 -0.000201034 -0.012378005 4 6 -0.000349254 -0.003657871 0.000414893 5 6 -0.002890239 0.001753714 0.002074246 6 6 -0.013596763 0.007244456 -0.014911070 7 6 0.000230970 -0.000603178 0.000687615 8 6 0.000323603 0.000228315 0.000563393 9 1 -0.000225589 -0.000165674 -0.000292442 10 1 0.000786728 0.000236453 0.000561250 11 1 0.000998006 -0.000071241 0.000393990 12 1 -0.000533056 0.000200822 -0.000427374 13 1 0.000183077 -0.000146138 0.000318476 14 1 0.000126507 0.000004059 0.000194184 15 1 -0.000091624 -0.000022502 -0.000084958 16 1 -0.000037613 0.000039063 -0.000042053 17 16 0.007039983 0.006678865 0.010826506 18 8 0.000378317 -0.001672465 0.001223603 19 8 0.014615246 -0.011166823 0.011722720 ------------------------------------------------------------------- Cartesian Forces: Max 0.014911070 RMS 0.004944197 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 = 0.000002570 at pt 17 Maximum DWI gradient std dev = 0.006570343 at pt 12 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 0.90955 # 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 1.611888 -0.368780 -0.166959 2 6 0 1.103350 0.919651 0.376190 3 6 0 -0.193177 0.823065 1.082076 4 6 0 -0.520452 -0.393036 1.747690 5 6 0 -0.084934 -1.584635 1.214710 6 6 0 0.657880 -1.513050 -0.009064 7 6 0 2.783897 -0.515197 -0.794754 8 6 0 1.730583 2.090702 0.197193 9 1 0 -0.587564 1.755563 1.491921 10 1 0 -1.209551 -0.371227 2.593399 11 1 0 -0.404713 -2.544457 1.603527 12 1 0 0.893451 -2.436008 -0.548995 13 1 0 3.482977 0.296843 -0.945612 14 1 0 2.658009 2.197072 -0.343941 15 1 0 3.133065 -1.454731 -1.199246 16 1 0 1.365007 3.026201 0.592016 17 16 0 -1.330340 0.386325 -0.748833 18 8 0 -2.704938 0.481690 -0.344466 19 8 0 -0.542242 -0.877388 -1.099222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487842 0.000000 3 C 2.497768 1.479387 0.000000 4 C 2.865893 2.498177 1.424448 0.000000 5 C 2.503301 2.895960 2.413779 1.376101 0.000000 6 C 1.498137 2.502977 2.715202 2.393550 1.433360 7 C 1.337599 2.500827 3.765157 4.171051 3.662217 8 C 2.489125 1.340456 2.467949 3.693257 4.223689 9 H 3.478836 2.191528 1.092275 2.164809 3.389160 10 H 3.947164 3.454258 2.177946 1.091127 2.153580 11 H 3.454688 3.972487 3.414215 2.159350 1.083834 12 H 2.221606 3.487186 3.802987 3.383433 2.189230 13 H 2.133150 2.792432 4.231139 4.874141 4.575690 14 H 2.776560 2.137138 3.471408 4.602845 4.924879 15 H 2.135155 3.498490 4.632135 4.812464 4.024870 16 H 3.487533 2.133682 2.742608 4.072065 4.873385 17 S 3.092809 2.733672 2.199116 2.737873 3.048151 18 O 4.403384 3.900540 2.908695 3.148689 3.683090 19 O 2.401681 2.848537 2.787732 2.887902 2.462440 6 7 8 9 10 6 C 0.000000 7 C 2.476483 0.000000 8 C 3.765669 2.980627 0.000000 9 H 3.806299 4.663902 2.676274 0.000000 10 H 3.400570 5.239078 4.521868 2.474543 0.000000 11 H 2.189373 4.476258 5.293577 4.305352 2.520027 12 H 1.094930 2.706234 4.663549 4.891626 4.308199 13 H 3.483390 1.082072 2.755870 4.963742 5.915297 14 H 4.228198 2.752359 1.079008 3.754871 5.493828 15 H 2.747085 1.080859 4.060430 5.602807 5.866554 16 H 4.633155 4.059295 1.079208 2.497375 4.709183 17 S 2.847438 4.212101 3.628928 2.729012 3.429139 18 O 3.924287 5.596772 4.749333 3.078692 3.405100 19 O 1.741495 3.359626 3.956764 3.694388 3.786417 11 12 13 14 15 11 H 0.000000 12 H 2.516017 0.000000 13 H 5.448415 3.785687 0.000000 14 H 5.971180 4.961969 2.157186 0.000000 15 H 4.643158 2.530139 1.804101 3.780594 0.000000 16 H 5.931888 5.600000 3.781467 1.798701 5.139397 17 S 3.870383 3.598714 4.818169 4.398826 4.849159 18 O 4.271215 4.637154 6.219794 5.630607 6.209884 19 O 3.178504 2.189351 4.195808 4.501595 3.721722 16 17 18 19 16 H 0.000000 17 S 4.003963 0.000000 18 O 4.890398 1.436011 0.000000 19 O 4.662177 1.529981 2.663457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796877 0.9564992 0.8652582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8992224529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 -0.000045 -0.000014 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) = -0.127096519651E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375006 0.001016576 -0.000834555 2 6 0.000208042 0.000623066 -0.000213157 3 6 -0.009860241 -0.000447365 -0.016381709 4 6 -0.000558560 -0.004368574 0.000751380 5 6 -0.003559025 0.002037201 0.002451516 6 6 -0.018013086 0.009591828 -0.019435069 7 6 0.000351045 -0.000789885 0.000940763 8 6 0.000386039 0.000305443 0.000800527 9 1 -0.000321526 -0.000215654 -0.000416379 10 1 0.001088389 0.000343349 0.000803208 11 1 0.001388134 -0.000113899 0.000528954 12 1 -0.000628642 0.000262127 -0.000493532 13 1 0.000249250 -0.000198607 0.000418016 14 1 0.000173464 -0.000001044 0.000274337 15 1 -0.000126669 -0.000030491 -0.000115243 16 1 -0.000059632 0.000055864 -0.000069809 17 16 0.009325846 0.009627528 0.014482491 18 8 0.000436653 -0.002294877 0.001742648 19 8 0.019145511 -0.015402586 0.014765611 ------------------------------------------------------------------- Cartesian Forces: Max 0.019435069 RMS 0.006533267 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 = 0.000006736 at pt 27 Maximum DWI gradient std dev = 0.005464072 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.21276 # 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 1.612268 -0.367749 -0.167779 2 6 0 1.103547 0.920258 0.375930 3 6 0 -0.203375 0.822585 1.065197 4 6 0 -0.520961 -0.397527 1.748442 5 6 0 -0.088535 -1.582427 1.217217 6 6 0 0.639487 -1.503227 -0.028896 7 6 0 2.784263 -0.516025 -0.793750 8 6 0 1.730959 2.091020 0.198059 9 1 0 -0.591695 1.753077 1.486562 10 1 0 -1.196440 -0.366909 2.604083 11 1 0 -0.387638 -2.546602 1.610342 12 1 0 0.886222 -2.433025 -0.554849 13 1 0 3.486169 0.294467 -0.940473 14 1 0 2.660119 2.197016 -0.340356 15 1 0 3.131492 -1.455195 -1.200693 16 1 0 1.364209 3.026858 0.591068 17 16 0 -1.326709 0.390173 -0.743208 18 8 0 -2.704606 0.479865 -0.343078 19 8 0 -0.527659 -0.889426 -1.088144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487743 0.000000 3 C 2.496734 1.480767 0.000000 4 C 2.867657 2.501873 1.434001 0.000000 5 C 2.507267 2.896939 2.412547 1.368642 0.000000 6 C 1.501633 2.500503 2.704969 2.393354 1.445368 7 C 1.336937 2.501174 3.764777 4.171486 3.665266 8 C 2.488669 1.340138 2.470325 3.696985 4.224152 9 H 3.477384 2.191103 1.092775 2.167645 3.383978 10 H 3.946145 3.451290 2.183860 1.090564 2.151356 11 H 3.450904 3.970708 3.417975 2.157630 1.083348 12 H 2.223135 3.486844 3.796151 3.380616 2.194056 13 H 2.132392 2.793103 4.232536 4.875061 4.577868 14 H 2.775932 2.136843 3.473361 4.605866 4.925985 15 H 2.134829 3.498726 4.630754 4.812118 4.028778 16 H 3.487225 2.133540 2.746077 4.076738 4.873196 17 S 3.089199 2.727564 2.172369 2.734598 3.044256 18 O 4.402792 3.900378 2.890822 3.148425 3.678504 19 O 2.387154 2.842411 2.770021 2.878929 2.446992 6 7 8 9 10 6 C 0.000000 7 C 2.481861 0.000000 8 C 3.763169 2.981581 0.000000 9 H 3.796833 4.663233 2.677530 0.000000 10 H 3.405059 5.235791 4.516640 2.471622 0.000000 11 H 2.197890 4.468094 5.290608 4.306298 2.528387 12 H 1.096370 2.708232 4.663414 4.886210 4.311051 13 H 3.488019 1.082173 2.757648 4.964576 5.910002 14 H 4.227501 2.753466 1.079103 3.756195 5.487849 15 H 2.754180 1.080838 4.061237 5.601471 5.864442 16 H 4.629390 4.060332 1.079238 2.499997 4.703914 17 S 2.821548 4.209969 3.623286 2.714706 3.434313 18 O 3.900554 5.596658 4.750041 3.071327 3.417214 19 O 1.691446 3.345881 3.954584 3.689991 3.788513 11 12 13 14 15 11 H 0.000000 12 H 2.514691 0.000000 13 H 5.439183 3.787828 0.000000 14 H 5.966235 4.962862 2.159212 0.000000 15 H 4.634368 2.532688 1.804114 3.781669 0.000000 16 H 5.930543 5.599278 3.783424 1.798769 5.140282 17 S 3.878879 3.592073 4.817870 4.395653 4.846672 18 O 4.282954 4.628587 6.222295 5.632840 6.208059 19 O 3.169806 2.160130 4.187389 4.499693 3.704342 16 17 18 19 16 H 0.000000 17 S 3.996678 0.000000 18 O 4.890302 1.437619 0.000000 19 O 4.662209 1.547525 2.677532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839569 0.9596509 0.8664800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1427949020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 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) = -0.558118668408E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.43D-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 0.000390087 0.001143459 -0.000930257 2 6 0.000221773 0.000671687 -0.000412791 3 6 -0.011904471 -0.000786553 -0.019338439 4 6 -0.000745032 -0.004450267 0.001047368 5 6 -0.003773840 0.002044105 0.002417476 6 6 -0.020903770 0.011089640 -0.022150484 7 6 0.000444921 -0.000968173 0.001213276 8 6 0.000388117 0.000364950 0.001078818 9 1 -0.000437551 -0.000250980 -0.000568519 10 1 0.001357877 0.000445220 0.000996523 11 1 0.001722665 -0.000132867 0.000615173 12 1 -0.000656839 0.000305975 -0.000508487 13 1 0.000311602 -0.000253363 0.000511840 14 1 0.000221784 -0.000012712 0.000369679 15 1 -0.000164222 -0.000040019 -0.000139989 16 1 -0.000086348 0.000072256 -0.000100980 17 16 0.011263240 0.012271590 0.017449202 18 8 0.000586007 -0.002933619 0.002178859 19 8 0.021764002 -0.018580330 0.016271731 ------------------------------------------------------------------- Cartesian Forces: Max 0.022150484 RMS 0.007617395 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 = 0.000009401 at pt 28 Maximum DWI gradient std dev = 0.004710474 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.51597 # 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 1.612571 -0.366752 -0.168601 2 6 0 1.103685 0.920831 0.375470 3 6 0 -0.214079 0.821826 1.047925 4 6 0 -0.521553 -0.401390 1.749324 5 6 0 -0.091763 -1.580525 1.219279 6 6 0 0.621188 -1.493514 -0.048238 7 6 0 2.784654 -0.516923 -0.792600 8 6 0 1.731270 2.091344 0.199099 9 1 0 -0.596707 1.750550 1.480047 10 1 0 -1.182105 -0.362034 2.615355 11 1 0 -0.369245 -2.548638 1.617140 12 1 0 0.879727 -2.429992 -0.560034 13 1 0 3.489644 0.291745 -0.934906 14 1 0 2.662547 2.196817 -0.336080 15 1 0 3.129681 -1.455713 -1.202208 16 1 0 1.363187 3.027627 0.589900 17 16 0 -1.322868 0.394418 -0.737307 18 8 0 -2.704169 0.477801 -0.341581 19 8 0 -0.513537 -0.901883 -1.077710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487565 0.000000 3 C 2.495857 1.482734 0.000000 4 C 2.869515 2.505422 1.443176 0.000000 5 C 2.510818 2.897912 2.411558 1.362361 0.000000 6 C 1.505630 2.498278 2.694447 2.393705 1.456870 7 C 1.336303 2.501436 3.764596 4.172017 3.667789 8 C 2.488278 1.339802 2.473169 3.700288 4.224552 9 H 3.475905 2.190858 1.093464 2.170023 3.379205 10 H 3.944698 3.447849 2.189848 1.089903 2.150022 11 H 3.446316 3.968436 3.421712 2.156698 1.082835 12 H 2.224239 3.486164 3.788966 3.378157 2.198031 13 H 2.131724 2.793857 4.234403 4.875985 4.579562 14 H 2.775317 2.136468 3.475780 4.608479 4.926832 15 H 2.134433 3.498813 4.629364 4.811927 4.031981 16 H 3.487022 2.133521 2.750112 4.081013 4.873199 17 S 3.085386 2.720945 2.144562 2.731071 3.040436 18 O 4.401980 3.900024 2.872216 3.147804 3.673915 19 O 2.373432 2.837151 2.753029 2.871007 2.431997 6 7 8 9 10 6 C 0.000000 7 C 2.487647 0.000000 8 C 3.760939 2.982640 0.000000 9 H 3.787199 4.662614 2.678889 0.000000 10 H 3.409816 5.231952 4.510555 2.468729 0.000000 11 H 2.206293 4.458900 5.287006 4.307383 2.537403 12 H 1.098075 2.709735 4.663034 4.880442 4.314012 13 H 3.493046 1.082223 2.759783 4.965721 5.903983 14 H 4.227120 2.754579 1.079267 3.757687 5.480879 15 H 2.761451 1.080809 4.062121 5.600052 5.861861 16 H 4.625851 4.061491 1.079276 2.502894 4.697955 17 S 2.796150 4.207771 3.617206 2.698716 3.439823 18 O 3.876871 5.596433 4.750681 3.062616 3.430084 19 O 1.642388 3.332798 3.953329 3.685708 3.791721 11 12 13 14 15 11 H 0.000000 12 H 2.512786 0.000000 13 H 5.428788 3.789466 0.000000 14 H 5.960384 4.963462 2.161477 0.000000 15 H 4.624466 2.534541 1.804060 3.782772 0.000000 16 H 5.928851 5.598364 3.785750 1.798894 5.141253 17 S 3.887724 3.586103 4.817662 4.392398 4.843997 18 O 4.295089 4.620312 6.224948 5.635307 6.205881 19 O 3.161462 2.131734 4.179785 4.498829 3.687176 16 17 18 19 16 H 0.000000 17 S 3.988755 0.000000 18 O 4.890057 1.439286 0.000000 19 O 4.663053 1.565658 2.691520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881126 0.9628108 0.8676481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3852046939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 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) = -0.103362709813E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264232 0.001182134 -0.001011281 2 6 0.000089828 0.000672586 -0.000724825 3 6 -0.013270609 -0.001206537 -0.021022934 4 6 -0.000839854 -0.003946693 0.001185098 5 6 -0.003514890 0.001860152 0.002016040 6 6 -0.021685970 0.011412004 -0.022551635 7 6 0.000502036 -0.001142195 0.001495984 8 6 0.000328276 0.000396240 0.001392839 9 1 -0.000566725 -0.000267886 -0.000739372 10 1 0.001568195 0.000531754 0.001111184 11 1 0.001960371 -0.000120533 0.000646164 12 1 -0.000619554 0.000323063 -0.000475827 13 1 0.000365232 -0.000306890 0.000597378 14 1 0.000269212 -0.000029466 0.000480085 15 1 -0.000200601 -0.000051701 -0.000155956 16 1 -0.000116916 0.000085675 -0.000131179 17 16 0.012764989 0.014335636 0.019482173 18 8 0.000859140 -0.003580008 0.002493319 19 8 0.021843607 -0.020147336 0.015912744 ------------------------------------------------------------------- Cartesian Forces: Max 0.022551635 RMS 0.008046592 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 = 0.000010603 at pt 19 Maximum DWI gradient std dev = 0.004272551 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81916 # 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 1.612712 -0.365767 -0.169481 2 6 0 1.103642 0.921389 0.374704 3 6 0 -0.225566 0.820696 1.029875 4 6 0 -0.522171 -0.404583 1.750228 5 6 0 -0.094554 -1.578851 1.220864 6 6 0 0.603283 -1.484114 -0.066810 7 6 0 2.785073 -0.517960 -0.791216 8 6 0 1.731500 2.091673 0.200414 9 1 0 -0.603014 1.747952 1.471829 10 1 0 -1.166139 -0.356420 2.627303 11 1 0 -0.349182 -2.550457 1.624007 12 1 0 0.873957 -2.426960 -0.564613 13 1 0 3.493566 0.288515 -0.928578 14 1 0 2.665454 2.196433 -0.330671 15 1 0 3.127536 -1.456351 -1.203807 16 1 0 1.361840 3.028522 0.588467 17 16 0 -1.318651 0.399188 -0.730959 18 8 0 -2.703522 0.475337 -0.339932 19 8 0 -0.500287 -0.914700 -1.068159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487299 0.000000 3 C 2.495078 1.485322 0.000000 4 C 2.871326 2.508692 1.451962 0.000000 5 C 2.513840 2.898769 2.410699 1.357199 0.000000 6 C 1.510030 2.496345 2.683628 2.394506 1.467670 7 C 1.335719 2.501660 3.764614 4.172488 3.669633 8 C 2.487960 1.339458 2.476589 3.703006 4.224753 9 H 3.474356 2.190791 1.094346 2.171969 3.374779 10 H 3.942601 3.443676 2.195919 1.089163 2.149583 11 H 3.440712 3.965497 3.425339 2.156532 1.082302 12 H 2.224951 3.485184 3.781351 3.376044 2.201189 13 H 2.131179 2.794782 4.236826 4.876733 4.580585 14 H 2.774729 2.136012 3.478754 4.610464 4.927238 15 H 2.133986 3.498784 4.627913 4.811746 4.034340 16 H 3.486921 2.133628 2.754848 4.084776 4.873284 17 S 3.081121 2.713427 2.114956 2.727035 3.036555 18 O 4.400725 3.899251 2.852352 3.146637 3.669126 19 O 2.360871 2.832960 2.736570 2.864263 2.417714 6 7 8 9 10 6 C 0.000000 7 C 2.493677 0.000000 8 C 3.759060 2.983878 0.000000 9 H 3.777408 4.662066 2.680410 0.000000 10 H 3.414791 5.227279 4.503250 2.465890 0.000000 11 H 2.214303 4.448359 5.282540 4.308586 2.547121 12 H 1.100014 2.710718 4.662477 4.874262 4.317112 13 H 3.498371 1.082235 2.762404 4.967280 5.896871 14 H 4.227127 2.755783 1.079488 3.759391 5.472456 15 H 2.768644 1.080782 4.063155 5.598535 5.858575 16 H 4.622627 4.062838 1.079315 2.506160 4.690987 17 S 2.771597 4.205394 3.610454 2.680219 3.445596 18 O 3.853440 5.595978 4.751203 3.051911 3.443813 19 O 1.595242 3.320796 3.953280 3.681278 3.796245 11 12 13 14 15 11 H 0.000000 12 H 2.510254 0.000000 13 H 5.416841 3.790597 0.000000 14 H 5.953298 4.963865 2.164119 0.000000 15 H 4.613151 2.535601 1.803965 3.784009 0.000000 16 H 5.926630 5.597312 3.788577 1.799054 5.142375 17 S 3.896940 3.580826 4.817544 4.389010 4.840991 18 O 4.307598 4.612175 6.227784 5.638099 6.203139 19 O 3.153774 2.104527 4.173496 4.499439 3.670543 16 17 18 19 16 H 0.000000 17 S 3.979863 0.000000 18 O 4.889564 1.441030 0.000000 19 O 4.664860 1.584211 2.704951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922374 0.9660493 0.8687860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6292994021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 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) = -0.151152926682E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-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 0.000016151 0.001141358 -0.001071396 2 6 -0.000219977 0.000637710 -0.001124293 3 6 -0.013847942 -0.001636994 -0.021393656 4 6 -0.000795492 -0.003037014 0.001093432 5 6 -0.002856107 0.001599821 0.001425034 6 6 -0.020081065 0.010411314 -0.020559749 7 6 0.000519297 -0.001309719 0.001776222 8 6 0.000209454 0.000388395 0.001733290 9 1 -0.000692792 -0.000264404 -0.000905355 10 1 0.001698041 0.000595117 0.001127935 11 1 0.002071355 -0.000074222 0.000629333 12 1 -0.000519783 0.000301922 -0.000399811 13 1 0.000403266 -0.000354093 0.000667176 14 1 0.000311632 -0.000048732 0.000601779 15 1 -0.000229967 -0.000065768 -0.000157987 16 1 -0.000150170 0.000093221 -0.000155058 17 16 0.013723530 0.015717459 0.020418111 18 8 0.001250731 -0.004221134 0.002681628 19 8 0.019189838 -0.019874237 0.013613366 ------------------------------------------------------------------- Cartesian Forces: Max 0.021393656 RMS 0.007794082 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= -0.0014160356 Current lowest Hessian eigenvalue = 0.0001625822 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004579320 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 2.12229 # 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 1.612596 -0.364777 -0.170478 2 6 0 1.103232 0.921951 0.373472 3 6 0 -0.238182 0.819101 1.010536 4 6 0 -0.522730 -0.407066 1.751011 5 6 0 -0.096804 -1.577297 1.222001 6 6 0 0.586347 -1.475402 -0.084156 7 6 0 2.785528 -0.519232 -0.789461 8 6 0 1.731612 2.091998 0.202165 9 1 0 -0.611129 1.745259 1.461244 10 1 0 -1.148000 -0.349788 2.639994 11 1 0 -0.327017 -2.551884 1.631155 12 1 0 0.869083 -2.424116 -0.568520 13 1 0 3.498123 0.284560 -0.921089 14 1 0 2.669066 2.195808 -0.323458 15 1 0 3.124957 -1.457211 -1.205453 16 1 0 1.359993 3.029552 0.586723 17 16 0 -1.313849 0.404723 -0.723955 18 8 0 -2.702520 0.472225 -0.338049 19 8 0 -0.488595 -0.927808 -1.059967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486944 0.000000 3 C 2.494342 1.488563 0.000000 4 C 2.872895 2.511504 1.460396 0.000000 5 C 2.516198 2.899366 2.409861 1.353035 0.000000 6 C 1.514637 2.494773 2.672628 2.395669 1.477540 7 C 1.335202 2.501908 3.764830 4.172667 3.670602 8 C 2.487723 1.339110 2.480688 3.704902 4.224558 9 H 3.472711 2.190916 1.095443 2.173542 3.370630 10 H 3.939527 3.438384 2.202091 1.088363 2.149998 11 H 3.433864 3.961680 3.428790 2.157061 1.081770 12 H 2.225338 3.484012 3.773316 3.374294 2.203635 13 H 2.130790 2.796008 4.239916 4.877061 4.580704 14 H 2.774189 2.135476 3.482377 4.611500 4.926946 15 H 2.133500 3.498685 4.626328 4.811352 4.035678 16 H 3.486922 2.133866 2.760412 4.087855 4.873283 17 S 3.076126 2.704469 2.082602 2.722191 3.032548 18 O 4.398736 3.897725 2.830542 3.144647 3.663885 19 O 2.350149 2.830242 2.720548 2.859009 2.404728 6 7 8 9 10 6 C 0.000000 7 C 2.499622 0.000000 8 C 3.757652 2.985395 0.000000 9 H 3.767607 4.661638 2.682152 0.000000 10 H 3.419935 5.221352 4.494162 2.463109 0.000000 11 H 2.221563 4.436101 5.276893 4.309876 2.557537 12 H 1.102092 2.711118 4.661887 4.867716 4.320419 13 H 3.503764 1.082220 2.765700 4.969417 5.888138 14 H 4.227619 2.757202 1.079758 3.761360 5.461877 15 H 2.775280 1.080771 4.064442 5.596912 5.854230 16 H 4.619871 4.064468 1.079348 2.509883 4.682509 17 S 2.748628 4.202722 3.602697 2.658185 3.451514 18 O 3.830712 5.595126 4.751528 3.038419 3.458465 19 O 1.551633 3.310588 3.954937 3.676521 3.802451 11 12 13 14 15 11 H 0.000000 12 H 2.507100 0.000000 13 H 5.402875 3.791185 0.000000 14 H 5.944544 4.964241 2.167341 0.000000 15 H 4.600085 2.535657 1.803852 3.785539 0.000000 16 H 5.923620 5.596255 3.792107 1.799230 5.143738 17 S 3.906649 3.576546 4.817507 4.385430 4.837524 18 O 4.320419 4.604156 6.230821 5.641355 6.199565 19 O 3.147359 2.079362 4.169298 4.502249 3.655023 16 17 18 19 16 H 0.000000 17 S 3.969513 0.000000 18 O 4.888674 1.442875 0.000000 19 O 4.667930 1.602993 2.717117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963792 0.9694380 0.8699100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8745149073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 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) = -0.195179440707E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307361 0.001026324 -0.001101275 2 6 -0.000704266 0.000579096 -0.001579233 3 6 -0.013537315 -0.001968930 -0.020442242 4 6 -0.000591891 -0.001920930 0.000752520 5 6 -0.001891755 0.001346016 0.000858397 6 6 -0.016243302 0.008172400 -0.016522638 7 6 0.000500962 -0.001458198 0.002038348 8 6 0.000035444 0.000331808 0.002088344 9 1 -0.000791163 -0.000239056 -0.001030815 10 1 0.001725318 0.000628149 0.001033575 11 1 0.002031585 0.000004463 0.000580277 12 1 -0.000367547 0.000236980 -0.000288354 13 1 0.000417085 -0.000388207 0.000708579 14 1 0.000342598 -0.000067473 0.000727342 15 1 -0.000244439 -0.000082144 -0.000138535 16 1 -0.000184245 0.000091863 -0.000166292 17 16 0.013989784 0.016384545 0.020075071 18 8 0.001720283 -0.004836713 0.002759394 19 8 0.014100225 -0.017839992 0.009647538 ------------------------------------------------------------------- Cartesian Forces: Max 0.020442242 RMS 0.006958439 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005451186 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30296 NET REACTION COORDINATE UP TO THIS POINT = 2.42524 # 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 1.612087 -0.363782 -0.171672 2 6 0 1.102153 0.922542 0.371508 3 6 0 -0.252230 0.816970 0.989450 4 6 0 -0.523083 -0.408720 1.751437 5 6 0 -0.098261 -1.575732 1.222789 6 6 0 0.571376 -1.468028 -0.099511 7 6 0 2.786033 -0.520876 -0.787123 8 6 0 1.731524 2.092289 0.204622 9 1 0 -0.621622 1.742501 1.447596 10 1 0 -1.127185 -0.341775 2.653266 11 1 0 -0.302461 -2.552603 1.638962 12 1 0 0.865491 -2.421825 -0.571534 13 1 0 3.503501 0.279604 -0.911989 14 1 0 2.673689 2.194860 -0.313405 15 1 0 3.121875 -1.458460 -1.206953 16 1 0 1.357365 3.030706 0.584662 17 16 0 -1.308233 0.411377 -0.716121 18 8 0 -2.700953 0.468067 -0.335796 19 8 0 -0.479622 -0.941045 -1.053940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486508 0.000000 3 C 2.493602 1.492431 0.000000 4 C 2.873903 2.513534 1.468435 0.000000 5 C 2.517664 2.899491 2.408979 1.349763 0.000000 6 C 1.519094 2.493674 2.661838 2.397078 1.486099 7 C 1.334769 2.502265 3.765246 4.172183 3.670370 8 C 2.487598 1.338756 2.485492 3.705528 4.223642 9 H 3.471010 2.191278 1.096793 2.174806 3.366766 10 H 3.935018 3.431451 2.208284 1.087527 2.151186 11 H 3.425613 3.956767 3.431969 2.158137 1.081283 12 H 2.225497 3.482834 3.765072 3.372970 2.205513 13 H 2.130601 2.797715 4.243789 4.876578 4.579545 14 H 2.773758 2.134859 3.486690 4.611025 4.925542 15 H 2.132977 3.498570 4.624538 4.810379 4.035676 16 H 3.487044 2.134227 2.766817 4.089878 4.872918 17 S 3.070108 2.693360 2.046612 2.716222 3.028533 18 O 4.395591 3.894925 2.806110 3.141403 3.657910 19 O 2.342408 2.829641 2.705136 2.855765 2.394109 6 7 8 9 10 6 C 0.000000 7 C 2.504918 0.000000 8 C 3.756900 2.987336 0.000000 9 H 3.758228 4.661432 2.684145 0.000000 10 H 3.425104 5.213600 4.482492 2.460373 0.000000 11 H 2.227595 4.421832 5.269672 4.311194 2.568412 12 H 1.104101 2.710824 4.661508 4.861070 4.323969 13 H 3.508802 1.082182 2.769937 4.972359 5.877108 14 H 4.228737 2.759030 1.080068 3.763619 5.448145 15 H 2.780570 1.080793 4.066134 5.595226 5.848315 16 H 4.617844 4.066524 1.079376 2.514064 4.671802 17 S 2.728608 4.199661 3.593516 2.631538 3.457280 18 O 3.809518 5.593631 4.751526 3.021305 3.473770 19 O 1.514345 3.303367 3.959073 3.671411 3.810753 11 12 13 14 15 11 H 0.000000 12 H 2.503499 0.000000 13 H 5.386473 3.791137 0.000000 14 H 5.933599 4.964876 2.171428 0.000000 15 H 4.585026 2.534383 1.803748 3.787618 0.000000 16 H 5.919452 5.595430 3.796634 1.799408 5.145483 17 S 3.917036 3.573936 4.817521 4.381631 4.833536 18 O 4.333229 4.596365 6.234000 5.645271 6.194816 19 O 3.143282 2.057852 4.168381 4.508398 3.641691 16 17 18 19 16 H 0.000000 17 S 3.957061 0.000000 18 O 4.887157 1.444828 0.000000 19 O 4.672723 1.621655 2.726836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005121 0.9730384 0.8710286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1147749161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 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) = -0.232509537000E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-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 -0.000651636 0.000830650 -0.001103484 2 6 -0.001298735 0.000505405 -0.002043127 3 6 -0.012224148 -0.002057536 -0.018123299 4 6 -0.000239753 -0.000785431 0.000203971 5 6 -0.000722243 0.001140195 0.000495114 6 6 -0.011051000 0.005171415 -0.011387584 7 6 0.000456784 -0.001563142 0.002261172 8 6 -0.000183141 0.000224129 0.002435446 9 1 -0.000826436 -0.000190154 -0.001065746 10 1 0.001624013 0.000622135 0.000824321 11 1 0.001827080 0.000105994 0.000517107 12 1 -0.000193490 0.000139791 -0.000161310 13 1 0.000396883 -0.000400288 0.000705472 14 1 0.000351648 -0.000081623 0.000842002 15 1 -0.000233954 -0.000100211 -0.000088162 16 1 -0.000215067 0.000078619 -0.000156357 17 16 0.013370759 0.016266134 0.018198998 18 8 0.002186620 -0.005389281 0.002747480 19 8 0.007625817 -0.014516802 0.004897988 ------------------------------------------------------------------- Cartesian Forces: Max 0.018198998 RMS 0.005781944 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 = 0.000007792 at pt 33 Maximum DWI gradient std dev = 0.006715715 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 2.72781 # 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 1.610977 -0.362854 -0.173180 2 6 0 1.099996 0.923173 0.368434 3 6 0 -0.267488 0.814420 0.966886 4 6 0 -0.522968 -0.409309 1.751147 5 6 0 -0.098414 -1.574017 1.223428 6 6 0 0.559607 -1.462856 -0.111930 7 6 0 2.786600 -0.523053 -0.783905 8 6 0 1.731097 2.092486 0.208176 9 1 0 -0.634619 1.739886 1.430829 10 1 0 -1.103951 -0.332147 2.666249 11 1 0 -0.276022 -2.552089 1.647884 12 1 0 0.863586 -2.420587 -0.573396 13 1 0 3.509698 0.273447 -0.900999 14 1 0 2.679581 2.193540 -0.299212 15 1 0 3.118427 -1.460354 -1.207723 16 1 0 1.353591 3.031886 0.582507 17 16 0 -1.301707 0.419494 -0.707625 18 8 0 -2.698557 0.462299 -0.332998 19 8 0 -0.474911 -0.954036 -1.050989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486040 0.000000 3 C 2.492861 1.496657 0.000000 4 C 2.873833 2.514242 1.475753 0.000000 5 C 2.517827 2.898821 2.408118 1.347323 0.000000 6 C 1.522870 2.493171 2.652152 2.398538 1.492826 7 C 1.334443 2.502816 3.765840 4.170452 3.668408 8 C 2.487681 1.338381 2.490669 3.704126 4.221504 9 H 3.469447 2.191937 1.098415 2.175800 3.363404 10 H 3.928631 3.422450 2.214074 1.086696 2.152923 11 H 3.416108 3.950679 3.434707 2.159433 1.080894 12 H 2.225541 3.481906 3.757269 3.372132 2.206967 13 H 2.130667 2.800049 4.248386 4.874673 4.576548 14 H 2.773616 2.134168 3.491445 4.608157 4.922415 15 H 2.132414 3.498505 4.622547 4.808260 4.033793 16 H 3.487344 2.134668 2.773590 4.090112 4.871698 17 S 3.062912 2.679509 2.007377 2.709042 3.025057 18 O 4.390729 3.890168 2.779169 3.136327 3.650998 19 O 2.339011 2.831785 2.691148 2.854997 2.387279 6 7 8 9 10 6 C 0.000000 7 C 2.508839 0.000000 8 C 3.757035 2.989875 0.000000 9 H 3.750178 4.661617 2.686228 0.000000 10 H 3.429899 5.203499 4.467490 2.457612 0.000000 11 H 2.231961 4.405705 5.260548 4.312395 2.578891 12 H 1.105714 2.709784 4.661680 4.855005 4.327596 13 H 3.512892 1.082125 2.775355 4.976267 5.863256 14 H 4.230672 2.761568 1.080405 3.766001 5.430301 15 H 2.783582 1.080862 4.068430 5.593643 5.840290 16 H 4.616855 4.069175 1.079401 2.518312 4.658134 17 S 2.713408 4.196244 3.582665 2.600274 3.462239 18 O 3.790874 5.591169 4.751021 3.000525 3.488466 19 O 1.486929 3.300686 3.966518 3.666353 3.821034 11 12 13 14 15 11 H 0.000000 12 H 2.500017 0.000000 13 H 5.367694 3.790389 0.000000 14 H 5.920115 4.966204 2.176695 0.000000 15 H 4.568223 2.531547 1.803673 3.790635 0.000000 16 H 5.913666 5.595148 3.802443 1.799583 5.147794 17 S 3.928200 3.573874 4.817504 4.377749 4.829235 18 O 4.345009 4.588866 6.237044 5.650017 6.188622 19 O 3.142808 2.042166 4.172088 4.519206 3.632217 16 17 18 19 16 H 0.000000 17 S 3.942035 0.000000 18 O 4.884754 1.446848 0.000000 19 O 4.679669 1.639536 2.732420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044589 0.9768519 0.8721448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3376979464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 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) = -0.262109372197E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-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 -0.000966121 0.000554301 -0.001113088 2 6 -0.001820204 0.000421211 -0.002420670 3 6 -0.009882288 -0.001747850 -0.014483891 4 6 0.000205473 0.000174127 -0.000407200 5 6 0.000484565 0.001005773 0.000396205 6 6 -0.006245805 0.002369931 -0.006758547 7 6 0.000394724 -0.001596196 0.002417051 8 6 -0.000405912 0.000087199 0.002721748 9 1 -0.000756928 -0.000119266 -0.000956201 10 1 0.001378524 0.000567394 0.000532728 11 1 0.001483777 0.000202844 0.000451906 12 1 -0.000058893 0.000044876 -0.000060058 13 1 0.000337303 -0.000381119 0.000648428 14 1 0.000323851 -0.000084444 0.000916165 15 1 -0.000189712 -0.000118568 -0.000001724 16 1 -0.000233328 0.000052176 -0.000114265 17 16 0.011715470 0.015214877 0.014608509 18 8 0.002523107 -0.005811955 0.002653443 19 8 0.001712397 -0.010835310 0.000969462 ------------------------------------------------------------------- Cartesian Forces: Max 0.015214877 RMS 0.004567678 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 = 0.000005156 at pt 33 Maximum DWI gradient std dev = 0.007475738 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30212 NET REACTION COORDINATE UP TO THIS POINT = 3.02993 # 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 1.608993 -0.362157 -0.175239 2 6 0 1.096495 0.923825 0.363916 3 6 0 -0.282653 0.812031 0.944599 4 6 0 -0.522014 -0.408592 1.749812 5 6 0 -0.096593 -1.571975 1.224195 6 6 0 0.551284 -1.460254 -0.121318 7 6 0 2.787225 -0.525915 -0.779474 8 6 0 1.730189 2.092531 0.213256 9 1 0 -0.648841 1.737920 1.412710 10 1 0 -1.080039 -0.321232 2.677285 11 1 0 -0.249198 -2.549794 1.658158 12 1 0 0.862999 -2.420663 -0.574370 13 1 0 3.516324 0.266177 -0.888223 14 1 0 2.686637 2.192019 -0.279992 15 1 0 3.115188 -1.463223 -1.206572 16 1 0 1.348448 3.032828 0.581069 17 16 0 -1.294552 0.429127 -0.699374 18 8 0 -2.695130 0.454266 -0.329506 19 8 0 -0.475370 -0.966413 -1.051122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485628 0.000000 3 C 2.492203 1.500579 0.000000 4 C 2.872137 2.513088 1.481750 0.000000 5 C 2.516168 2.896991 2.407546 1.345629 0.000000 6 C 1.525606 2.493299 2.644789 2.399810 1.497541 7 C 1.334221 2.503528 3.766520 4.166787 3.664060 8 C 2.488194 1.337962 2.495210 3.699871 4.217551 9 H 3.468389 2.192924 1.100224 2.176520 3.360941 10 H 3.920391 3.411619 2.218629 1.085924 2.154762 11 H 3.405874 3.943600 3.436882 2.160457 1.080621 12 H 2.225592 3.481451 3.751012 3.371722 2.208149 13 H 2.130977 2.802843 4.253166 4.870597 4.571026 14 H 2.774185 2.133421 3.495808 4.602035 4.916971 15 H 2.131810 3.498506 4.620566 4.804340 4.029390 16 H 3.487952 2.135071 2.779313 4.087537 4.868877 17 S 3.054738 2.663159 1.968045 2.701315 3.023183 18 O 4.383585 3.883007 2.751615 3.128981 3.643080 19 O 2.340271 2.836563 2.680094 2.856321 2.384794 6 7 8 9 10 6 C 0.000000 7 C 2.511094 0.000000 8 C 3.758196 2.993175 0.000000 9 H 3.744577 4.662314 2.687791 0.000000 10 H 3.433768 5.191032 4.449166 2.454626 0.000000 11 H 2.234816 4.388394 5.249467 4.313289 2.587549 12 H 1.106711 2.708280 4.662756 4.850563 4.330851 13 H 3.515703 1.082045 2.781925 4.980855 5.846747 14 H 4.233676 2.765279 1.080733 3.767872 5.408306 15 H 2.784131 1.080980 4.071550 5.592483 5.829958 16 H 4.616990 4.072568 1.079431 2.521423 4.641270 17 S 2.703889 4.192783 3.570555 2.567252 3.465672 18 O 3.774643 5.587436 4.749942 2.978319 3.500101 19 O 1.470521 3.303386 3.977472 3.662510 3.831828 11 12 13 14 15 11 H 0.000000 12 H 2.497567 0.000000 13 H 5.347234 3.789161 0.000000 14 H 5.904266 4.968818 2.183391 0.000000 15 H 4.550429 2.527592 1.803630 3.795129 0.000000 16 H 5.905782 5.595646 3.809575 1.799760 5.150874 17 S 3.940139 3.576584 4.817338 4.374190 4.825354 18 O 4.354052 4.580989 6.239368 5.655586 6.181084 19 O 3.146180 2.033069 4.180842 4.535265 3.628097 16 17 18 19 16 H 0.000000 17 S 3.924824 0.000000 18 O 4.881460 1.448811 0.000000 19 O 4.688740 1.655994 2.732470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078964 0.9807926 0.8732820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5340018403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000443 -0.000006 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 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) = -0.284589617033E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-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 -0.001206366 0.000256595 -0.001190050 2 6 -0.001979492 0.000335151 -0.002550522 3 6 -0.006836445 -0.001019338 -0.010006142 4 6 0.000640297 0.000790166 -0.000826140 5 6 0.001448798 0.000954358 0.000428708 6 6 -0.003319978 0.000639529 -0.003884251 7 6 0.000316672 -0.001552282 0.002478651 8 6 -0.000537214 -0.000019954 0.002859069 9 1 -0.000570338 -0.000039871 -0.000698976 10 1 0.001025090 0.000461814 0.000251662 11 1 0.001096021 0.000257237 0.000377829 12 1 -0.000018016 -0.000013116 -0.000026224 13 1 0.000249848 -0.000330605 0.000553353 14 1 0.000249878 -0.000066956 0.000906376 15 1 -0.000115688 -0.000135083 0.000107765 16 1 -0.000224355 0.000016809 -0.000031890 17 16 0.009134391 0.013152628 0.009665598 18 8 0.002607348 -0.006018377 0.002444996 19 8 -0.001960451 -0.007668705 -0.000859813 ------------------------------------------------------------------- Cartesian Forces: Max 0.013152628 RMS 0.003446775 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 = 0.000003181 at pt 33 Maximum DWI gradient std dev = 0.007829183 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 3.33196 # 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 1.605785 -0.361829 -0.178349 2 6 0 1.091928 0.924477 0.357904 3 6 0 -0.295752 0.810821 0.925179 4 6 0 -0.519795 -0.406482 1.747487 5 6 0 -0.092297 -1.569320 1.225228 6 6 0 0.544841 -1.459554 -0.129062 7 6 0 2.787911 -0.529678 -0.773403 8 6 0 1.728864 2.092481 0.220294 9 1 0 -0.661614 1.737284 1.396554 10 1 0 -1.057695 -0.309985 2.685140 11 1 0 -0.222992 -2.545487 1.669497 12 1 0 0.862044 -2.421742 -0.575703 13 1 0 3.522860 0.257998 -0.873620 14 1 0 2.694254 2.190962 -0.255996 15 1 0 3.113088 -1.467516 -1.201817 16 1 0 1.342196 3.033127 0.582154 17 16 0 -1.287384 0.440008 -0.692862 18 8 0 -2.690604 0.443125 -0.325258 19 8 0 -0.480697 -0.978129 -1.052938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485329 0.000000 3 C 2.491732 1.503454 0.000000 4 C 2.868611 2.509989 1.486005 0.000000 5 C 2.512279 2.893728 2.407591 1.344508 0.000000 6 C 1.527426 2.494001 2.640573 2.400801 1.500698 7 C 1.334049 2.504154 3.767108 4.160647 3.656635 8 C 2.489519 1.337481 2.497716 3.692370 4.211330 9 H 3.468097 2.194165 1.101990 2.176924 3.359629 10 H 3.911059 3.400118 2.221311 1.085283 2.156214 11 H 3.395191 3.935726 3.438620 2.160906 1.080443 12 H 2.225822 3.481617 3.747347 3.371641 2.209240 13 H 2.131376 2.805402 4.257123 4.863620 4.562194 14 H 2.776245 2.132676 3.498586 4.592469 4.909034 15 H 2.131195 3.498493 4.618997 4.798128 4.021866 16 H 3.489065 2.135258 2.781939 4.081167 4.863521 17 S 3.045996 2.645740 1.933622 2.694632 3.024020 18 O 4.373613 3.873752 2.726556 3.119378 3.633887 19 O 2.344811 2.843156 2.673480 2.858442 2.385456 6 7 8 9 10 6 C 0.000000 7 C 2.512211 0.000000 8 C 3.760440 2.997455 0.000000 9 H 3.742033 4.663374 2.687775 0.000000 10 H 3.436475 5.176724 4.428568 2.451254 0.000000 11 H 2.236880 4.369987 5.236475 4.313816 2.593400 12 H 1.107210 2.707020 4.665104 4.848591 4.333360 13 H 3.517520 1.081955 2.789337 4.985159 5.828281 14 H 4.238202 2.770987 1.080985 3.768102 5.383506 15 H 2.783300 1.081119 4.075789 5.592017 5.817538 16 H 4.617985 4.076912 1.079476 2.521451 4.621518 17 S 2.698751 4.189846 3.558408 2.537749 3.467873 18 O 3.758562 5.582232 4.748652 2.959102 3.506574 19 O 1.461864 3.311050 3.991481 3.661449 3.840907 11 12 13 14 15 11 H 0.000000 12 H 2.496706 0.000000 13 H 5.325259 3.788100 0.000000 14 H 5.886578 4.973555 2.191894 0.000000 15 H 4.531655 2.523840 1.803615 3.801903 0.000000 16 H 5.895173 5.597033 3.817842 1.799943 5.155036 17 S 3.953081 3.580975 4.817079 4.371513 4.823053 18 O 4.358894 4.570721 6.240361 5.661839 6.172661 19 O 3.151932 2.028479 4.193881 4.556157 3.630008 16 17 18 19 16 H 0.000000 17 S 3.906996 0.000000 18 O 4.878010 1.450576 0.000000 19 O 4.699642 1.670781 2.726383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104989 0.9847223 0.8744823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7057459263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000046 -0.000026 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) = -0.300989822422E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001312446 0.000049375 -0.001336950 2 6 -0.001608039 0.000279825 -0.002290292 3 6 -0.003804858 -0.000142740 -0.005686934 4 6 0.000964975 0.001028910 -0.000854025 5 6 0.001911800 0.000948866 0.000392062 6 6 -0.002100330 -0.000002926 -0.002516830 7 6 0.000236562 -0.001456105 0.002418707 8 6 -0.000456610 -0.000043386 0.002767652 9 1 -0.000324798 0.000023699 -0.000389176 10 1 0.000663113 0.000323003 0.000071903 11 1 0.000760586 0.000259650 0.000278041 12 1 -0.000054118 -0.000028822 -0.000051155 13 1 0.000162027 -0.000265928 0.000454407 14 1 0.000144470 -0.000026507 0.000779856 15 1 -0.000035746 -0.000145753 0.000205813 16 1 -0.000175798 -0.000016792 0.000084884 17 16 0.006093567 0.010262045 0.004556887 18 8 0.002396275 -0.005920406 0.002054907 19 8 -0.003460631 -0.005126005 -0.000939759 ------------------------------------------------------------------- Cartesian Forces: Max 0.010262045 RMS 0.002450425 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 = 0.000002013 at pt 33 Maximum DWI gradient std dev = 0.009036061 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30175 NET REACTION COORDINATE UP TO THIS POINT = 3.63371 # 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 1.601146 -0.361778 -0.183159 2 6 0 1.087400 0.925223 0.351010 3 6 0 -0.304885 0.811699 0.910897 4 6 0 -0.515894 -0.403052 1.744859 5 6 0 -0.085645 -1.565739 1.226311 6 6 0 0.538460 -1.459548 -0.136595 7 6 0 2.788741 -0.534630 -0.765332 8 6 0 1.727763 2.092572 0.229500 9 1 0 -0.670119 1.738501 1.385298 10 1 0 -1.038334 -0.299777 2.689986 11 1 0 -0.197927 -2.539417 1.680650 12 1 0 0.858632 -2.423024 -0.578969 13 1 0 3.529113 0.248934 -0.856746 14 1 0 2.701394 2.191539 -0.229794 15 1 0 3.112975 -1.473724 -1.192018 16 1 0 1.336293 3.032361 0.588653 17 16 0 -1.281125 0.451338 -0.689566 18 8 0 -2.685244 0.428111 -0.320525 19 8 0 -0.490278 -0.988682 -1.054749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485141 0.000000 3 C 2.491377 1.504932 0.000000 4 C 2.863706 2.505530 1.488501 0.000000 5 C 2.506271 2.889132 2.408270 1.343818 0.000000 6 C 1.528584 2.495241 2.639514 2.401607 1.502763 7 C 1.333861 2.504386 3.767342 4.151986 3.645810 8 C 2.492019 1.336987 2.497318 3.682180 4.203014 9 H 3.468410 2.195460 1.103365 2.176997 3.359298 10 H 3.902007 3.389717 2.222269 1.084838 2.156993 11 H 3.384163 3.927307 3.440048 2.160851 1.080314 12 H 2.226370 3.482521 3.746585 3.371911 2.210347 13 H 2.131606 2.806778 4.259202 4.853402 4.549576 14 H 2.780674 2.132103 3.498978 4.580621 4.899486 15 H 2.130691 3.498404 4.618135 4.789600 4.010979 16 H 3.490848 2.135053 2.780044 4.070561 4.855002 17 S 3.037284 2.630072 1.909028 2.691094 3.027930 18 O 4.360726 3.864056 2.707333 3.108492 3.622990 19 O 2.350900 2.851010 2.671986 2.860319 2.387459 6 7 8 9 10 6 C 0.000000 7 C 2.512877 0.000000 8 C 3.763779 3.002925 0.000000 9 H 3.742237 4.664337 2.685344 0.000000 10 H 3.438155 5.161481 4.407791 2.447931 0.000000 11 H 2.238473 4.349964 5.222015 4.314021 2.596349 12 H 1.107470 2.706674 4.669006 4.849093 4.335058 13 H 3.518740 1.081886 2.797105 4.987897 5.808783 14 H 4.244692 2.779645 1.081065 3.765748 5.358855 15 H 2.782489 1.081242 4.081420 5.592203 5.803573 16 H 4.619499 4.082439 1.079557 2.516824 4.599738 17 S 2.695951 4.188280 3.548485 2.516977 3.470517 18 O 3.740234 5.575772 4.748431 2.947488 3.507892 19 O 1.457060 3.322934 4.007884 3.663836 3.846817 11 12 13 14 15 11 H 0.000000 12 H 2.497147 0.000000 13 H 5.301330 3.787873 0.000000 14 H 5.868372 4.981153 2.202704 0.000000 15 H 4.511096 2.521718 1.803642 3.811748 0.000000 16 H 5.881411 5.599350 3.826892 1.800094 5.160638 17 S 3.966844 3.585073 4.817396 4.370371 4.823529 18 O 4.358631 4.555745 6.240021 5.668666 6.164074 19 O 3.157951 2.025651 4.210273 4.580516 3.638343 16 17 18 19 16 H 0.000000 17 S 3.891838 0.000000 18 O 4.876626 1.451992 0.000000 19 O 4.712316 1.682990 2.713718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120592 0.9882850 0.8756756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8502488249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000432 0.000005 0.000634 Rot= 1.000000 0.000041 0.000080 -0.000009 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) = -0.312595168209E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001191759 0.000005298 -0.001423722 2 6 -0.000893147 0.000297861 -0.001697471 3 6 -0.001599616 0.000450279 -0.002665349 4 6 0.001127356 0.000995132 -0.000563256 5 6 0.001810249 0.000916998 0.000232260 6 6 -0.001618381 -0.000009503 -0.001820335 7 6 0.000181519 -0.001325997 0.002212994 8 6 -0.000132131 -0.000005360 0.002445271 9 1 -0.000126224 0.000052077 -0.000165986 10 1 0.000397595 0.000196464 0.000012829 11 1 0.000503672 0.000222028 0.000165084 12 1 -0.000099985 -0.000015945 -0.000084256 13 1 0.000100767 -0.000212556 0.000372571 14 1 0.000061026 0.000017528 0.000558245 15 1 0.000014882 -0.000143232 0.000253035 16 1 -0.000091784 -0.000036312 0.000198777 17 16 0.003302398 0.007080974 0.000937533 18 8 0.001921268 -0.005440897 0.001479404 19 8 -0.003667704 -0.003044840 -0.000447627 ------------------------------------------------------------------- Cartesian Forces: Max 0.007080974 RMS 0.001696309 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 = 0.000000947 at pt 33 Maximum DWI gradient std dev = 0.009984756 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30120 NET REACTION COORDINATE UP TO THIS POINT = 3.93491 # 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 1.595626 -0.361557 -0.189657 2 6 0 1.084383 0.926369 0.344460 3 6 0 -0.309569 0.814549 0.901759 4 6 0 -0.510208 -0.398573 1.742863 5 6 0 -0.077892 -1.561215 1.226931 6 6 0 0.531483 -1.458959 -0.144348 7 6 0 2.789907 -0.540830 -0.755512 8 6 0 1.728256 2.093000 0.240374 9 1 0 -0.673756 1.741401 1.378693 10 1 0 -1.021378 -0.291209 2.693392 11 1 0 -0.175454 -2.532409 1.689625 12 1 0 0.852137 -2.423420 -0.584689 13 1 0 3.535569 0.238704 -0.837572 14 1 0 2.707607 2.194127 -0.205851 15 1 0 3.114582 -1.481898 -1.177706 16 1 0 1.333611 3.030513 0.602398 17 16 0 -1.276810 0.461649 -0.689508 18 8 0 -2.680020 0.409610 -0.316118 19 8 0 -0.502878 -0.996846 -1.055791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485060 0.000000 3 C 2.490820 1.505387 0.000000 4 C 2.858416 2.500745 1.489758 0.000000 5 C 2.499312 2.884044 2.409080 1.343436 0.000000 6 C 1.529296 2.496882 2.640180 2.402312 1.504061 7 C 1.333656 2.504281 3.767009 4.141603 3.632566 8 C 2.495470 1.336576 2.494915 3.670985 4.193895 9 H 3.468753 2.196581 1.104152 2.176892 3.359369 10 H 3.894307 3.381450 2.222458 1.084586 2.157218 11 H 3.373577 3.919158 3.441054 2.160591 1.080196 12 H 2.227130 3.484012 3.747470 3.372460 2.211406 13 H 2.131546 2.806848 4.259338 4.840773 4.534201 14 H 2.787164 2.131879 3.497626 4.568798 4.890241 15 H 2.130407 3.498349 4.617646 4.779375 3.997556 16 H 3.493156 2.134495 2.774915 4.056964 4.844207 17 S 3.029588 2.619215 1.895317 2.691485 3.033500 18 O 4.346474 3.856700 2.695596 3.098491 3.610571 19 O 2.357435 2.859870 2.674046 2.861896 2.389549 6 7 8 9 10 6 C 0.000000 7 C 2.513357 0.000000 8 C 3.767850 3.009312 0.000000 9 H 3.743603 4.664801 2.681241 0.000000 10 H 3.439155 5.146177 4.388877 2.445564 0.000000 11 H 2.239534 4.328793 5.207577 4.313982 2.597328 12 H 1.107657 2.707079 4.674010 4.850665 4.336149 13 H 3.519539 1.081859 2.804775 4.988822 5.789152 14 H 4.252568 2.790858 1.080959 3.761563 5.337399 15 H 2.782221 1.081328 4.088123 5.592525 5.788722 16 H 4.621298 4.088913 1.079692 2.508777 4.577343 17 S 2.693670 4.188974 3.543503 2.505773 3.475062 18 O 3.719517 5.569246 4.751461 2.944681 3.507049 19 O 1.454022 3.337747 4.025562 3.667957 3.850083 11 12 13 14 15 11 H 0.000000 12 H 2.498064 0.000000 13 H 5.276124 3.788359 0.000000 14 H 5.851924 4.990794 2.215462 0.000000 15 H 4.488819 2.521268 1.803716 3.824041 0.000000 16 H 5.865615 5.602354 3.836187 1.800187 5.167444 17 S 3.979653 3.587063 4.819815 4.371611 4.827011 18 O 4.353313 4.535892 6.239765 5.676547 6.156098 19 O 3.162668 2.023145 4.228861 4.605640 3.651870 16 17 18 19 16 H 0.000000 17 S 3.883604 0.000000 18 O 4.880782 1.452972 0.000000 19 O 4.726722 1.691254 2.695400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129673 0.9909135 0.8765903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9579297073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 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) = -0.320908192117E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-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 -0.000853950 0.000073853 -0.001299834 2 6 -0.000273273 0.000363690 -0.001092686 3 6 -0.000497321 0.000614595 -0.001253421 4 6 0.001121820 0.000870451 -0.000258247 5 6 0.001360512 0.000824061 0.000030613 6 6 -0.001278794 0.000187584 -0.001360304 7 6 0.000151271 -0.001159678 0.001888945 8 6 0.000286415 0.000010247 0.002005469 9 1 -0.000029473 0.000054157 -0.000074903 10 1 0.000262082 0.000123169 0.000014074 11 1 0.000315648 0.000164041 0.000075469 12 1 -0.000110246 0.000006334 -0.000091210 13 1 0.000070060 -0.000181810 0.000305067 14 1 0.000045531 0.000032497 0.000344987 15 1 0.000020886 -0.000125227 0.000239569 16 1 -0.000001410 -0.000043743 0.000247404 17 16 0.001264460 0.004352949 -0.000451933 18 8 0.001286499 -0.004627867 0.000884138 19 8 -0.003140716 -0.001539304 -0.000153197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627867 RMS 0.001189827 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010281194 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30163 NET REACTION COORDINATE UP TO THIS POINT = 4.23654 # 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 1.590275 -0.360736 -0.196924 2 6 0 1.083362 0.928246 0.338783 3 6 0 -0.311212 0.818637 0.895275 4 6 0 -0.503009 -0.393155 1.741642 5 6 0 -0.070555 -1.555898 1.226600 6 6 0 0.524238 -1.457049 -0.152300 7 6 0 2.791595 -0.548124 -0.744507 8 6 0 1.731693 2.093521 0.252250 9 1 0 -0.674357 1.745535 1.373755 10 1 0 -1.004503 -0.283144 2.696845 11 1 0 -0.156760 -2.525114 1.695409 12 1 0 0.843869 -2.422307 -0.592067 13 1 0 3.543118 0.226755 -0.816577 14 1 0 2.714531 2.197030 -0.185327 15 1 0 3.116555 -1.491722 -1.160936 16 1 0 1.336445 3.028073 0.621677 17 16 0 -1.275051 0.469965 -0.690940 18 8 0 -2.676211 0.388749 -0.312621 19 8 0 -0.516401 -1.002061 -1.056580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485065 0.000000 3 C 2.489874 1.505501 0.000000 4 C 2.853231 2.496134 1.490491 0.000000 5 C 2.492627 2.879360 2.409587 1.343226 0.000000 6 C 1.529813 2.498683 2.640859 2.402940 1.504963 7 C 1.333466 2.504246 3.766209 4.130299 3.618394 8 C 2.499027 1.336297 2.492443 3.660019 4.185178 9 H 3.468714 2.197432 1.104517 2.176855 3.359418 10 H 3.887518 3.374478 2.222663 1.084441 2.157263 11 H 3.364162 3.912037 3.441619 2.160387 1.080090 12 H 2.227854 3.485691 3.748349 3.373090 2.212326 13 H 2.131363 2.806661 4.258711 4.826998 4.517860 14 H 2.793968 2.131952 3.496110 4.557942 4.882081 15 H 2.130253 3.498468 4.616855 4.767919 3.982728 16 H 3.495507 2.133859 2.769699 4.042612 4.833050 17 S 3.023940 2.613898 1.888554 2.694157 3.038402 18 O 4.333361 3.853541 2.690175 3.090984 3.597262 19 O 2.363978 2.869210 2.677085 2.863737 2.391322 6 7 8 9 10 6 C 0.000000 7 C 2.513517 0.000000 8 C 3.772024 3.015826 0.000000 9 H 3.744599 4.664840 2.677303 0.000000 10 H 3.439873 5.130641 4.371653 2.444402 0.000000 11 H 2.240212 4.307491 5.194300 4.313909 2.597686 12 H 1.107827 2.707293 4.679082 4.851843 4.336986 13 H 3.519957 1.081858 2.812200 4.989123 5.769314 14 H 4.260372 2.802586 1.080813 3.757546 5.318777 15 H 2.781845 1.081383 4.094986 5.592451 5.772890 16 H 4.623315 4.095498 1.079854 2.500770 4.555273 17 S 2.690903 4.192492 3.544863 2.500176 3.481014 18 O 3.698047 5.564276 4.759722 2.948246 3.507554 19 O 1.451781 3.353549 4.043463 3.671616 3.852698 11 12 13 14 15 11 H 0.000000 12 H 2.498875 0.000000 13 H 5.250900 3.788651 0.000000 14 H 5.837819 5.000309 2.228681 0.000000 15 H 4.465557 2.520853 1.803802 3.836708 0.000000 16 H 5.849824 5.605573 3.845174 1.800280 5.174461 17 S 3.989453 3.586758 4.825939 4.376662 4.832734 18 O 4.344009 4.513435 6.241816 5.687371 6.149143 19 O 3.165829 2.020694 4.248210 4.629492 3.667292 16 17 18 19 16 H 0.000000 17 S 3.884172 0.000000 18 O 4.892888 1.453606 0.000000 19 O 4.742527 1.695908 2.674435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142333 0.9922666 0.8769068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0275889839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 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) = -0.326961634593E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-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 -0.000458691 0.000133454 -0.001002191 2 6 0.000064955 0.000405183 -0.000692578 3 6 -0.000087143 0.000577315 -0.000745024 4 6 0.000979497 0.000757013 -0.000117317 5 6 0.000866201 0.000702632 -0.000130497 6 6 -0.000923759 0.000317215 -0.001006989 7 6 0.000125241 -0.000953857 0.001518554 8 6 0.000614891 -0.000046583 0.001561904 9 1 0.000002176 0.000050970 -0.000051765 10 1 0.000198953 0.000091224 0.000013074 11 1 0.000184621 0.000112925 0.000021751 12 1 -0.000089408 0.000021117 -0.000076204 13 1 0.000049057 -0.000160949 0.000240520 14 1 0.000063736 0.000012741 0.000218430 15 1 0.000006965 -0.000100485 0.000194400 16 1 0.000064649 -0.000048811 0.000216941 17 16 -0.000082557 0.002407747 -0.000487032 18 8 0.000654131 -0.003662620 0.000470986 19 8 -0.002233514 -0.000616231 -0.000146963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662620 RMS 0.000831965 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012493658 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53860 # 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 1.585971 -0.359350 -0.203871 2 6 0 1.084011 0.930860 0.333696 3 6 0 -0.311271 0.823701 0.889274 4 6 0 -0.494900 -0.386629 1.740558 5 6 0 -0.064515 -1.549794 1.225050 6 6 0 0.517438 -1.453868 -0.160304 7 6 0 2.793953 -0.556240 -0.732765 8 6 0 1.738844 2.093482 0.264727 9 1 0 -0.673382 1.750933 1.368253 10 1 0 -0.986752 -0.274280 2.700361 11 1 0 -0.142308 -2.517526 1.698184 12 1 0 0.835489 -2.419858 -0.599995 13 1 0 3.552025 0.213098 -0.794720 14 1 0 2.724573 2.197687 -0.165894 15 1 0 3.118154 -1.502782 -1.143181 16 1 0 1.345455 3.025452 0.642895 17 16 0 -1.276316 0.476008 -0.692263 18 8 0 -2.674839 0.366520 -0.309686 19 8 0 -0.528531 -1.004306 -1.058134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485121 0.000000 3 C 2.488795 1.505643 0.000000 4 C 2.848082 2.491585 1.491074 0.000000 5 C 2.486579 2.875286 2.409795 1.343106 0.000000 6 C 1.530238 2.500394 2.641153 2.403560 1.505681 7 C 1.333310 2.504537 3.765324 4.118573 3.604307 8 C 2.501867 1.336133 2.491059 3.649471 4.177055 9 H 3.468363 2.198012 1.104674 2.177071 3.359468 10 H 3.880812 3.367718 2.223033 1.084326 2.157314 11 H 3.355963 3.906028 3.441901 2.160287 1.080006 12 H 2.228415 3.487242 3.748821 3.373743 2.213099 13 H 2.131236 2.807062 4.258371 4.812993 4.501846 14 H 2.799338 2.132108 3.495364 4.547335 4.874152 15 H 2.130100 3.498788 4.615663 4.755618 3.967380 16 H 3.497391 2.133370 2.766432 4.029151 4.822841 17 S 3.021430 2.613547 1.885063 2.696919 3.041123 18 O 4.323492 3.855045 2.689419 3.085914 3.583499 19 O 2.369990 2.877908 2.679778 2.866240 2.392864 6 7 8 9 10 6 C 0.000000 7 C 2.513159 0.000000 8 C 3.775735 3.021469 0.000000 9 H 3.745035 4.664733 2.674686 0.000000 10 H 3.440555 5.114644 4.355168 2.444218 0.000000 11 H 2.240672 4.286932 5.182174 4.314004 2.597998 12 H 1.107981 2.706710 4.683379 4.852442 4.337790 13 H 3.519939 1.081846 2.818847 4.989735 5.749228 14 H 4.266770 2.812520 1.080720 3.754903 5.300941 15 H 2.780676 1.081429 4.100953 5.591932 5.756065 16 H 4.625477 4.101110 1.079969 2.495244 4.534378 17 S 2.687928 4.199318 3.552921 2.496937 3.486643 18 O 3.677874 5.562209 4.774196 2.955996 3.510078 19 O 1.449916 3.368313 4.060448 3.674191 3.856059 11 12 13 14 15 11 H 0.000000 12 H 2.499451 0.000000 13 H 5.226756 3.788132 0.000000 14 H 5.824691 5.007874 2.240244 0.000000 15 H 4.442260 2.519254 1.803860 3.847527 0.000000 16 H 5.835381 5.608586 3.852924 1.800362 5.180485 17 S 3.995179 3.585286 4.836579 4.387295 4.840486 18 O 4.331625 4.491168 6.247610 5.703289 6.143922 19 O 3.168011 2.018472 4.266427 4.650972 3.681579 16 17 18 19 16 H 0.000000 17 S 3.893070 0.000000 18 O 4.913256 1.454035 0.000000 19 O 4.758599 1.698344 2.654426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168007 0.9922045 0.8763820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0617229109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 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) = -0.331330034094E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130546 0.000127014 -0.000672603 2 6 0.000208295 0.000388389 -0.000461154 3 6 0.000032864 0.000499814 -0.000555896 4 6 0.000737652 0.000651560 -0.000108206 5 6 0.000475657 0.000584509 -0.000208288 6 6 -0.000581930 0.000328603 -0.000707960 7 6 0.000105824 -0.000725155 0.001156541 8 6 0.000759562 -0.000158108 0.001159738 9 1 0.000011107 0.000047151 -0.000047094 10 1 0.000149205 0.000073425 -0.000001036 11 1 0.000097910 0.000077480 -0.000002989 12 1 -0.000060594 0.000023741 -0.000054517 13 1 0.000027573 -0.000135079 0.000177037 14 1 0.000075112 -0.000019448 0.000156795 15 1 -0.000002235 -0.000073973 0.000146290 16 1 0.000092943 -0.000048315 0.000153928 17 16 -0.000892231 0.001160002 -0.000195710 18 8 0.000186993 -0.002724412 0.000322287 19 8 -0.001293160 -0.000077198 -0.000257162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724412 RMS 0.000584846 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017219426 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 4.84048 # 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 1.583367 -0.357860 -0.209632 2 6 0 1.085926 0.933761 0.328944 3 6 0 -0.310616 0.829660 0.882633 4 6 0 -0.487157 -0.378948 1.738784 5 6 0 -0.060306 -1.542939 1.222360 6 6 0 0.511813 -1.449877 -0.167900 7 6 0 2.797156 -0.564643 -0.720854 8 6 0 1.749509 2.092211 0.277266 9 1 0 -0.671409 1.757722 1.361136 10 1 0 -0.969910 -0.264139 2.702780 11 1 0 -0.132436 -2.509478 1.698688 12 1 0 0.827984 -2.416689 -0.607437 13 1 0 3.561775 0.198830 -0.773510 14 1 0 2.738656 2.194434 -0.145864 15 1 0 3.119791 -1.514292 -1.125384 16 1 0 1.359773 3.022679 0.662955 17 16 0 -1.280801 0.479749 -0.692944 18 8 0 -2.676125 0.343983 -0.305890 19 8 0 -0.537247 -1.003423 -1.061248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485192 0.000000 3 C 2.488055 1.505901 0.000000 4 C 2.843209 2.487055 1.491608 0.000000 5 C 2.481264 2.871599 2.409833 1.343046 0.000000 6 C 1.530513 2.501637 2.641268 2.404220 1.506255 7 C 1.333188 2.505114 3.764771 4.107434 3.591411 8 C 2.503502 1.336047 2.490908 3.639414 4.169287 9 H 3.467999 2.198309 1.104734 2.177596 3.359624 10 H 3.874293 3.361030 2.223510 1.084213 2.157395 11 H 3.348899 3.900833 3.442025 2.160230 1.079949 12 H 2.228818 3.488389 3.749067 3.374425 2.213743 13 H 2.131188 2.808087 4.258658 4.799927 4.487397 14 H 2.802314 2.132195 3.495493 4.536525 4.865612 15 H 2.129914 3.499234 4.614535 4.743684 3.952941 16 H 3.498492 2.133104 2.765464 4.017414 4.813982 17 S 3.023018 2.617590 1.883119 2.698246 3.041260 18 O 4.318000 3.860554 2.691487 3.081380 3.569108 19 O 2.374659 2.884442 2.681460 2.869262 2.394455 6 7 8 9 10 6 C 0.000000 7 C 2.512407 0.000000 8 C 3.778419 3.025340 0.000000 9 H 3.745218 4.664655 2.673482 0.000000 10 H 3.441261 5.099250 4.339440 2.444797 0.000000 11 H 2.240974 4.268381 5.170851 4.314329 2.598290 12 H 1.108099 2.705656 4.686373 4.852749 4.338598 13 H 3.519555 1.081807 2.823708 4.990662 5.730192 14 H 4.270869 2.818961 1.080694 3.753706 5.283257 15 H 2.778934 1.081467 4.105114 5.591248 5.739632 16 H 4.627430 4.104860 1.080009 2.492644 4.515692 17 S 2.685627 4.209663 3.567089 2.494758 3.490123 18 O 3.660590 5.563686 4.794018 2.965893 3.511848 19 O 1.448420 3.380331 4.074779 3.675577 3.860265 11 12 13 14 15 11 H 0.000000 12 H 2.499846 0.000000 13 H 5.205179 3.787101 0.000000 14 H 5.811397 5.012601 2.248088 0.000000 15 H 4.420719 2.516936 1.803871 3.854785 0.000000 16 H 5.822730 5.611009 3.858285 1.800415 5.184585 17 S 3.996765 3.583802 4.851387 4.404030 4.850610 18 O 4.316356 4.471132 6.257087 5.724477 6.141449 19 O 3.170067 2.016711 4.281377 4.668593 3.693106 16 17 18 19 16 H 0.000000 17 S 3.908655 0.000000 18 O 4.939894 1.454363 0.000000 19 O 4.772951 1.699506 2.638345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212334 0.9907630 0.8749797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0677948059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 0.000125 0.000139 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) = -0.334466245338E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075225 0.000076917 -0.000402404 2 6 0.000255068 0.000328289 -0.000315179 3 6 0.000053346 0.000411775 -0.000463848 4 6 0.000454160 0.000539059 -0.000147625 5 6 0.000203732 0.000472452 -0.000211378 6 6 -0.000318592 0.000277201 -0.000462818 7 6 0.000101605 -0.000511367 0.000837074 8 6 0.000720169 -0.000254873 0.000817160 9 1 0.000012945 0.000041052 -0.000045709 10 1 0.000096442 0.000058926 -0.000015599 11 1 0.000043513 0.000053704 -0.000009764 12 1 -0.000038258 0.000019558 -0.000035065 13 1 0.000012323 -0.000102161 0.000121809 14 1 0.000064954 -0.000042292 0.000119918 15 1 -0.000002770 -0.000049086 0.000105421 16 1 0.000090019 -0.000041906 0.000097634 17 16 -0.001215826 0.000447694 -0.000023788 18 8 -0.000032472 -0.001941454 0.000383967 19 8 -0.000575583 0.000216512 -0.000349806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941454 RMS 0.000428765 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022991308 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 5.14217 # 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 1.582675 -0.356776 -0.213749 2 6 0 1.088747 0.936377 0.324544 3 6 0 -0.309698 0.836221 0.874989 4 6 0 -0.481366 -0.370425 1.735752 5 6 0 -0.058418 -1.535594 1.218821 6 6 0 0.507655 -1.445595 -0.174585 7 6 0 2.801223 -0.572708 -0.709398 8 6 0 1.762320 2.089600 0.289080 9 1 0 -0.668786 1.765672 1.352122 10 1 0 -0.956957 -0.252959 2.702854 11 1 0 -0.127494 -2.501080 1.697664 12 1 0 0.821607 -2.413424 -0.613645 13 1 0 3.571627 0.185355 -0.754189 14 1 0 2.755492 2.187578 -0.125592 15 1 0 3.122116 -1.525288 -1.108438 16 1 0 1.377051 3.019700 0.680069 17 16 0 -1.287827 0.481490 -0.693258 18 8 0 -2.679050 0.322075 -0.299326 19 8 0 -0.541676 -0.999580 -1.066195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485250 0.000000 3 C 2.487904 1.506210 0.000000 4 C 2.839191 2.482841 1.492105 0.000000 5 C 2.476904 2.868163 2.409744 1.343027 0.000000 6 C 1.530598 2.502117 2.641279 2.404899 1.506691 7 C 1.333100 2.505783 3.764731 4.098180 3.580884 8 C 2.503969 1.335994 2.491486 3.630249 4.161914 9 H 3.467825 2.198311 1.104753 2.178350 3.359862 10 H 3.868731 3.354964 2.224039 1.084100 2.157517 11 H 3.343084 3.896256 3.442030 2.160177 1.079919 12 H 2.229113 3.488944 3.749143 3.375093 2.214264 13 H 2.131177 2.809340 4.259405 4.789098 4.475675 14 H 2.803036 2.132173 3.496100 4.526061 4.856701 15 H 2.129735 3.499689 4.613898 4.733731 3.941071 16 H 3.498825 2.133014 2.765989 4.007634 4.806404 17 S 3.028597 2.625062 1.882012 2.697448 3.039098 18 O 4.316302 3.868189 2.693918 3.074234 3.552945 19 O 2.377547 2.887969 2.681823 2.872348 2.396278 6 7 8 9 10 6 C 0.000000 7 C 2.511656 0.000000 8 C 3.779785 3.027237 0.000000 9 H 3.745275 4.664639 2.673063 0.000000 10 H 3.441966 5.086220 4.325316 2.445892 0.000000 11 H 2.241155 4.253228 5.160411 4.314807 2.598551 12 H 1.108166 2.704863 4.687971 4.852871 4.339363 13 H 3.519072 1.081752 2.826332 4.991498 5.714136 14 H 4.272601 2.821720 1.080714 3.753308 5.266745 15 H 2.777380 1.081487 4.107252 5.590681 5.725698 16 H 4.628730 4.106614 1.079995 2.491925 4.499950 17 S 2.684480 4.222787 3.585303 2.493174 3.490339 18 O 3.646273 5.567962 4.816236 2.975301 3.508469 19 O 1.447409 3.388879 4.085119 3.675736 3.864665 11 12 13 14 15 11 H 0.000000 12 H 2.500125 0.000000 13 H 5.187679 3.786293 0.000000 14 H 5.798222 5.014711 2.251691 0.000000 15 H 4.402992 2.515144 1.803844 3.858209 0.000000 16 H 5.811898 5.612579 3.860929 1.800448 5.186610 17 S 3.994822 3.582817 4.868850 4.425088 4.862832 18 O 4.297513 4.453802 6.268697 5.748437 6.141738 19 O 3.172533 2.015514 4.291932 4.681242 3.701557 16 17 18 19 16 H 0.000000 17 S 3.928118 0.000000 18 O 4.968738 1.454682 0.000000 19 O 4.783885 1.699821 2.627400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274680 0.9883694 0.8729832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0628606794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000650 -0.000004 0.000584 Rot= 1.000000 -0.000001 0.000135 0.000164 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) = -0.336746936892E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154416 0.000027202 -0.000215158 2 6 0.000248524 0.000256010 -0.000212466 3 6 0.000048316 0.000324777 -0.000389666 4 6 0.000211114 0.000422045 -0.000177231 5 6 0.000025852 0.000364181 -0.000185163 6 6 -0.000159217 0.000211785 -0.000291053 7 6 0.000098516 -0.000345828 0.000584834 8 6 0.000571684 -0.000277800 0.000541357 9 1 0.000012230 0.000032660 -0.000042543 10 1 0.000049056 0.000045666 -0.000020500 11 1 0.000010344 0.000037002 -0.000009956 12 1 -0.000024183 0.000014421 -0.000020910 13 1 0.000005983 -0.000070328 0.000080589 14 1 0.000040031 -0.000048115 0.000090963 15 1 -0.000000410 -0.000030627 0.000073442 16 1 0.000071403 -0.000032572 0.000057690 17 16 -0.001162362 0.000098962 0.000014275 18 8 -0.000043640 -0.001359349 0.000498585 19 8 -0.000157658 0.000329908 -0.000377090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359349 RMS 0.000325347 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027869363 at pt 48 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 5.44406 # 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 1.583481 -0.356278 -0.216234 2 6 0 1.092124 0.938503 0.320592 3 6 0 -0.308653 0.843035 0.866624 4 6 0 -0.478333 -0.361581 1.731412 5 6 0 -0.059142 -1.528168 1.214597 6 6 0 0.504668 -1.441373 -0.180286 7 6 0 2.805854 -0.580173 -0.698619 8 6 0 1.775513 2.086239 0.299399 9 1 0 -0.665793 1.774290 1.341709 10 1 0 -0.949427 -0.241382 2.700266 11 1 0 -0.127664 -2.492731 1.695357 12 1 0 0.816194 -2.410391 -0.618496 13 1 0 3.581087 0.173237 -0.736931 14 1 0 2.772856 2.178867 -0.106467 15 1 0 3.125151 -1.535337 -1.092739 16 1 0 1.394607 3.016762 0.693538 17 16 0 -1.296049 0.481837 -0.693562 18 8 0 -2.682000 0.301133 -0.289000 19 8 0 -0.542376 -0.993523 -1.072793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485285 0.000000 3 C 2.488194 1.506467 0.000000 4 C 2.836271 2.479308 1.492565 0.000000 5 C 2.473624 2.865156 2.409552 1.343035 0.000000 6 C 1.530543 2.501957 2.641217 2.405583 1.507021 7 C 1.333049 2.506399 3.765058 4.091298 3.573135 8 C 2.503726 1.335952 2.492198 3.622472 4.155416 9 H 3.467816 2.198066 1.104759 2.179210 3.360121 10 H 3.864557 3.350061 2.224588 1.084000 2.157692 11 H 3.338657 3.892458 3.441931 2.160108 1.079911 12 H 2.229333 3.488999 3.749086 3.375721 2.214670 13 H 2.131183 2.810502 4.260293 4.780967 4.467047 14 H 2.802432 2.132075 3.496721 4.516847 4.848457 15 H 2.129598 3.500084 4.613759 4.726376 3.932375 16 H 3.498679 2.133013 2.766974 3.999786 4.800132 17 S 3.036770 2.634468 1.881381 2.694534 3.034984 18 O 4.316458 3.875803 2.694790 3.062254 3.533627 19 O 2.378875 2.888916 2.681214 2.875243 2.398231 6 7 8 9 10 6 C 0.000000 7 C 2.511134 0.000000 8 C 3.780105 3.027771 0.000000 9 H 3.745255 4.664630 2.672769 0.000000 10 H 3.442666 5.076350 4.313615 2.447256 0.000000 11 H 2.241257 4.241996 5.151480 4.315335 2.598790 12 H 1.108185 2.704601 4.688551 4.852860 4.340069 13 H 3.518690 1.081703 2.827305 4.992004 5.701911 14 H 4.272735 2.822062 1.080741 3.753026 5.252690 15 H 2.776389 1.081490 4.107967 5.590298 5.715190 16 H 4.629311 4.107026 1.079957 2.491808 4.487421 17 S 2.684170 4.237157 3.604798 2.491985 3.487300 18 O 3.633593 5.573242 4.837585 2.982364 3.497405 19 O 1.446873 3.394335 4.091510 3.675030 3.868770 11 12 13 14 15 11 H 0.000000 12 H 2.500313 0.000000 13 H 5.174771 3.786000 0.000000 14 H 5.786486 5.015176 2.252392 0.000000 15 H 4.389862 2.514341 1.803803 3.859036 0.000000 16 H 5.803056 5.613376 3.861679 1.800458 5.187212 17 S 3.990001 3.582205 4.887082 4.447536 4.875997 18 O 4.274105 4.438276 6.280387 5.771885 6.143421 19 O 3.175258 2.014849 4.298498 4.689202 3.707387 16 17 18 19 16 H 0.000000 17 S 3.948356 0.000000 18 O 4.995872 1.455055 0.000000 19 O 4.791056 1.699566 2.620774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348793 0.9857181 0.8708325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0658098622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 0.000144 0.000173 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) = -0.338419747765E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 0.000153479 -0.000002689 -0.000101767 2 6 0.000207399 0.000186583 -0.000138255 3 6 0.000039781 0.000243807 -0.000304444 4 6 0.000059622 0.000306959 -0.000172167 5 6 -0.000072836 0.000263382 -0.000155964 6 6 -0.000081195 0.000153543 -0.000186210 7 6 0.000080758 -0.000231739 0.000405721 8 6 0.000398405 -0.000231906 0.000326625 9 1 0.000010681 0.000023347 -0.000035589 10 1 0.000017784 0.000033067 -0.000018134 11 1 -0.000007882 0.000024768 -0.000009601 12 1 -0.000015872 0.000010753 -0.000012265 13 1 0.000003103 -0.000046705 0.000053229 14 1 0.000016137 -0.000041203 0.000064492 15 1 0.000000599 -0.000018943 0.000050432 16 1 0.000049779 -0.000022277 0.000030975 17 16 -0.000930340 -0.000040209 0.000020923 18 8 0.000043409 -0.000940529 0.000524416 19 8 0.000027188 0.000329991 -0.000342417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940529 RMS 0.000244187 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032092760 at pt 72 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30232 NET REACTION COORDINATE UP TO THIS POINT = 5.74638 # 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 1.585144 -0.356289 -0.217366 2 6 0 1.095734 0.940245 0.317047 3 6 0 -0.307453 0.849825 0.858162 4 6 0 -0.477696 -0.352928 1.726156 5 6 0 -0.062271 -1.521042 1.209688 6 6 0 0.502304 -1.437323 -0.185351 7 6 0 2.810721 -0.587238 -0.688095 8 6 0 1.787859 2.082857 0.307565 9 1 0 -0.662530 1.783057 1.330901 10 1 0 -0.946557 -0.230138 2.695679 11 1 0 -0.132435 -2.484895 1.691655 12 1 0 0.811370 -2.407585 -0.622510 13 1 0 3.590112 0.162085 -0.720777 14 1 0 2.789061 2.169954 -0.089983 15 1 0 3.128578 -1.544698 -1.077767 16 1 0 1.410760 3.014278 0.703119 17 16 0 -1.304376 0.481489 -0.693853 18 8 0 -2.683919 0.280928 -0.275425 19 8 0 -0.540544 -0.985973 -1.080673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485302 0.000000 3 C 2.488653 1.506623 0.000000 4 C 2.834183 2.476603 1.492987 0.000000 5 C 2.471256 2.862816 2.409294 1.343059 0.000000 6 C 1.530425 2.501478 2.641150 2.406277 1.507278 7 C 1.333028 2.506930 3.765511 4.086220 3.567584 8 C 2.503214 1.335922 2.492760 3.616377 4.150289 9 H 3.467849 2.197664 1.104756 2.180097 3.360369 10 H 3.861510 3.346437 2.225139 1.083921 2.157908 11 H 3.335476 3.889670 3.441759 2.160019 1.079920 12 H 2.229503 3.488782 3.748984 3.376320 2.214985 13 H 2.131204 2.811500 4.261108 4.774911 4.460887 14 H 2.801348 2.131951 3.497158 4.509434 4.841766 15 H 2.129506 3.500415 4.613878 4.720965 3.926134 16 H 3.498346 2.133051 2.767878 3.993863 4.795369 17 S 3.046020 2.644410 1.881031 2.689998 3.029261 18 O 4.316748 3.882203 2.693744 3.045574 3.510797 19 O 2.379149 2.888138 2.680218 2.878017 2.400166 6 7 8 9 10 6 C 0.000000 7 C 2.510814 0.000000 8 C 3.779853 3.027704 0.000000 9 H 3.745225 4.664560 2.672359 0.000000 10 H 3.443375 5.068983 4.304656 2.448723 0.000000 11 H 2.241306 4.233968 5.144666 4.315850 2.598998 12 H 1.108169 2.704694 4.688565 4.852802 4.340734 13 H 3.518429 1.081667 2.827537 4.992183 5.692748 14 H 4.272096 2.821404 1.080757 3.752610 5.241679 15 H 2.775834 1.081483 4.108020 5.590004 5.707337 16 H 4.629409 4.106858 1.079913 2.491696 4.478111 17 S 2.684121 4.251616 3.623415 2.491119 3.481863 18 O 3.621121 5.578089 4.856297 2.987087 3.479522 19 O 1.446669 3.397659 4.094677 3.673976 3.872592 11 12 13 14 15 11 H 0.000000 12 H 2.500421 0.000000 13 H 5.165626 3.786062 0.000000 14 H 5.777283 5.014850 2.251915 0.000000 15 H 4.380397 2.514217 1.803764 3.858708 0.000000 16 H 5.796513 5.613658 3.861613 1.800446 5.187168 17 S 3.982904 3.581651 4.904973 4.468983 4.889162 18 O 4.246086 4.423304 6.290940 5.792782 6.145062 19 O 3.177912 2.014589 4.302311 4.693359 3.711420 16 17 18 19 16 H 0.000000 17 S 3.967180 0.000000 18 O 5.019477 1.455488 0.000000 19 O 4.794946 1.698974 2.616776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427899 0.9833259 0.8688313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864079267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000448 0.000019 0.000332 Rot= 1.000000 0.000038 0.000149 0.000172 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) = -0.339611618336E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126244 -0.000017353 -0.000042715 2 6 0.000148983 0.000123315 -0.000086514 3 6 0.000029610 0.000165234 -0.000208087 4 6 -0.000003852 0.000196849 -0.000135019 5 6 -0.000100429 0.000172011 -0.000123690 6 6 -0.000045946 0.000106321 -0.000123103 7 6 0.000049158 -0.000151981 0.000285790 8 6 0.000241952 -0.000157885 0.000161082 9 1 0.000008676 0.000014240 -0.000025531 10 1 0.000003496 0.000021059 -0.000013523 11 1 -0.000013844 0.000016036 -0.000009516 12 1 -0.000010975 0.000008441 -0.000007892 13 1 -0.000000625 -0.000031573 0.000036136 14 1 0.000000267 -0.000029081 0.000039726 15 1 -0.000000159 -0.000011044 0.000034909 16 1 0.000030757 -0.000013134 0.000012886 17 16 -0.000673738 -0.000069075 0.000044089 18 8 0.000134000 -0.000617402 0.000424720 19 8 0.000076426 0.000275022 -0.000263749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673738 RMS 0.000172316 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038805687 at pt 96 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30270 NET REACTION COORDINATE UP TO THIS POINT = 6.04908 # 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 1.587241 -0.356746 -0.217399 2 6 0 1.099282 0.941725 0.313656 3 6 0 -0.306021 0.856287 0.850283 4 6 0 -0.478434 -0.345035 1.720491 5 6 0 -0.067109 -1.514615 1.203969 6 6 0 0.500112 -1.433409 -0.190378 7 6 0 2.815900 -0.594421 -0.676602 8 6 0 1.798585 2.079975 0.312603 9 1 0 -0.658868 1.791406 1.320920 10 1 0 -0.946349 -0.220078 2.690126 11 1 0 -0.140500 -2.478079 1.686275 12 1 0 0.806648 -2.404791 -0.626734 13 1 0 3.599201 0.151005 -0.703595 14 1 0 2.802980 2.161856 -0.077952 15 1 0 3.132491 -1.554059 -1.061895 16 1 0 1.424627 3.012658 0.708051 17 16 0 -1.312374 0.481155 -0.693793 18 8 0 -2.684630 0.261142 -0.259887 19 8 0 -0.537267 -0.977130 -1.089510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485311 0.000000 3 C 2.489143 1.506700 0.000000 4 C 2.832414 2.474697 1.493374 0.000000 5 C 2.469377 2.861246 2.409014 1.343094 0.000000 6 C 1.530289 2.500863 2.641124 2.406975 1.507494 7 C 1.333027 2.507416 3.765943 4.081775 3.563011 8 C 2.502634 1.335904 2.493166 3.612152 4.146857 9 H 3.467850 2.197186 1.104738 2.180962 3.360600 10 H 3.858944 3.343950 2.225669 1.083859 2.158136 11 H 3.333034 3.887956 3.441552 2.159918 1.079939 12 H 2.229657 3.488429 3.748899 3.376906 2.215251 13 H 2.131239 2.812407 4.261774 4.769628 4.455885 14 H 2.800147 2.131822 3.497430 4.504063 4.837062 15 H 2.129444 3.500717 4.614061 4.716163 3.920859 16 H 3.497968 2.133110 2.768629 3.990085 4.792432 17 S 3.055617 2.653895 1.880861 2.684551 3.022463 18 O 4.316534 3.887175 2.691552 3.025995 3.485341 19 O 2.378863 2.886030 2.679121 2.880818 2.402079 6 7 8 9 10 6 C 0.000000 7 C 2.510616 0.000000 8 C 3.779271 3.027516 0.000000 9 H 3.745222 4.664362 2.671900 0.000000 10 H 3.444085 5.062559 4.298549 2.450191 0.000000 11 H 2.241326 4.227488 5.140319 4.316328 2.599169 12 H 1.108131 2.704999 4.688221 4.852748 4.341374 13 H 3.518254 1.081641 2.827685 4.992066 5.684810 14 H 4.271039 2.820570 1.080762 3.752128 5.233864 15 H 2.775522 1.081474 4.107890 5.589664 5.700360 16 H 4.629191 4.106570 1.079870 2.491589 4.472217 17 S 2.684043 4.266124 3.639660 2.490561 3.475141 18 O 3.608173 5.582246 4.871869 2.990714 3.457711 19 O 1.446645 3.400101 4.094877 3.672840 3.876354 11 12 13 14 15 11 H 0.000000 12 H 2.500494 0.000000 13 H 5.158384 3.786337 0.000000 14 H 5.771098 5.014057 2.251426 0.000000 15 H 4.372496 2.514489 1.803730 3.858076 0.000000 16 H 5.792645 5.613581 3.861420 1.800422 5.186946 17 S 3.974302 3.580983 4.922668 4.487778 4.902492 18 O 4.214673 4.408037 6.300439 5.810307 6.146305 19 O 3.180448 2.014568 4.304879 4.694010 3.714934 16 17 18 19 16 H 0.000000 17 S 3.983070 0.000000 18 O 5.039220 1.455941 0.000000 19 O 4.795692 1.698229 2.613955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508170 0.9813800 0.8670508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244497979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 0.000151 0.000165 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) = -0.340376488295E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 0.000105059 -0.000025627 -0.000020554 2 6 0.000086288 0.000065134 -0.000051922 3 6 0.000016177 0.000087550 -0.000111589 4 6 -0.000010587 0.000093093 -0.000081153 5 6 -0.000075025 0.000089697 -0.000084969 6 6 -0.000024736 0.000067248 -0.000081784 7 6 0.000006638 -0.000087357 0.000204487 8 6 0.000111179 -0.000081410 0.000036075 9 1 0.000006033 0.000005990 -0.000014178 10 1 0.000000002 0.000009870 -0.000008087 11 1 -0.000010940 0.000009642 -0.000008736 12 1 -0.000007409 0.000006877 -0.000006036 13 1 -0.000007151 -0.000022247 0.000025354 14 1 -0.000008044 -0.000016017 0.000017706 15 1 -0.000002199 -0.000004127 0.000024543 16 1 0.000015216 -0.000006090 0.000000511 17 16 -0.000444693 -0.000050772 0.000076736 18 8 0.000186251 -0.000335532 0.000242468 19 8 0.000057942 0.000194077 -0.000158873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444693 RMS 0.000106529 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056323309 at pt 145 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35170 # 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 1.589699 -0.357802 -0.216230 2 6 0 1.102205 0.942894 0.309834 3 6 0 -0.304216 0.861462 0.844248 4 6 0 -0.479156 -0.339520 1.714985 5 6 0 -0.072512 -1.510101 1.196918 6 6 0 0.497894 -1.429694 -0.196381 7 6 0 2.822285 -0.602512 -0.661054 8 6 0 1.805806 2.078471 0.311221 9 1 0 -0.654453 1.797874 1.314177 10 1 0 -0.946303 -0.213548 2.684805 11 1 0 -0.149873 -2.473796 1.678175 12 1 0 0.801661 -2.401635 -0.633299 13 1 0 3.609659 0.138832 -0.680507 14 1 0 2.811986 2.156215 -0.075548 15 1 0 3.138253 -1.564415 -1.041149 16 1 0 1.433899 3.012848 0.704490 17 16 0 -1.319782 0.481785 -0.692621 18 8 0 -2.684496 0.242827 -0.243910 19 8 0 -0.533485 -0.966679 -1.099019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485330 0.000000 3 C 2.489605 1.506735 0.000000 4 C 2.830210 2.473810 1.493702 0.000000 5 C 2.467332 2.860780 2.408812 1.343135 0.000000 6 C 1.530158 2.500124 2.641152 2.407576 1.507683 7 C 1.333049 2.507904 3.766187 4.076057 3.557474 8 C 2.502065 1.335886 2.493476 3.610857 4.146129 9 H 3.467751 2.196711 1.104701 2.181703 3.360819 10 H 3.855921 3.342788 2.226112 1.083811 2.158326 11 H 3.330513 3.887651 3.441395 2.159841 1.079954 12 H 2.229844 3.487937 3.748855 3.377462 2.215560 13 H 2.131299 2.813293 4.262100 4.762941 4.449953 14 H 2.798939 2.131670 3.497589 4.501813 4.835429 15 H 2.129419 3.501035 4.614130 4.709808 3.914193 16 H 3.497610 2.133185 2.769303 3.989893 4.792580 17 S 3.065441 2.661496 1.880823 2.679135 3.015568 18 O 4.316279 3.890480 2.689337 3.006647 3.459943 19 O 2.378645 2.882155 2.677863 2.883556 2.403982 6 7 8 9 10 6 C 0.000000 7 C 2.510566 0.000000 8 C 3.778295 3.027576 0.000000 9 H 3.745248 4.663807 2.671615 0.000000 10 H 3.444699 5.054535 4.296669 2.451452 0.000000 11 H 2.241363 4.219884 5.139687 4.316742 2.599294 12 H 1.108080 2.705649 4.687406 4.852711 4.341995 13 H 3.518200 1.081632 2.828358 4.991375 5.675059 14 H 4.269469 2.820195 1.080756 3.751792 5.230685 15 H 2.775478 1.081464 4.107911 5.589021 5.691325 16 H 4.628590 4.106477 1.079831 2.491805 4.471760 17 S 2.684018 4.281754 3.650535 2.490380 3.468427 18 O 3.595441 5.586882 4.882681 2.994476 3.436127 19 O 1.446679 3.403766 4.090721 3.671634 3.880071 11 12 13 14 15 11 H 0.000000 12 H 2.500707 0.000000 13 H 5.150076 3.786959 0.000000 14 H 5.769329 5.012633 2.252130 0.000000 15 H 4.362736 2.515342 1.803701 3.857709 0.000000 16 H 5.793070 5.613023 3.861620 1.800390 5.186850 17 S 3.965453 3.580244 4.941371 4.500667 4.917568 18 O 4.183153 4.392959 6.310136 5.822432 6.148668 19 O 3.182980 2.014598 4.308474 4.689577 3.720523 16 17 18 19 16 H 0.000000 17 S 3.992613 0.000000 18 O 5.053084 1.456327 0.000000 19 O 4.791646 1.697489 2.611698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586235 0.9800132 0.8654232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1735023758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 0.000152 0.000142 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) = -0.340755740779E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 0.000120711 -0.000035429 -0.000029738 2 6 0.000028290 0.000005821 -0.000028918 3 6 -0.000000146 0.000018043 -0.000030507 4 6 0.000004305 0.000004287 -0.000028741 5 6 -0.000026989 0.000023883 -0.000040969 6 6 -0.000001328 0.000035544 -0.000050867 7 6 -0.000065601 -0.000020613 0.000144706 8 6 0.000016027 -0.000009559 -0.000040697 9 1 0.000002555 -0.000000230 -0.000003663 10 1 0.000000582 0.000000608 -0.000002585 11 1 -0.000004054 0.000005041 -0.000006481 12 1 -0.000003342 0.000006107 -0.000004526 13 1 -0.000021639 -0.000018207 0.000017810 14 1 -0.000006626 -0.000003311 0.000000016 15 1 -0.000007397 0.000004447 0.000017454 16 1 0.000003564 -0.000001613 -0.000006503 17 16 -0.000238845 -0.000029061 0.000089365 18 8 0.000183912 -0.000085949 0.000052554 19 8 0.000016022 0.000100192 -0.000047710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238845 RMS 0.000056072 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 = 0.000000046 at pt 41 Maximum DWI gradient std dev = 0.123926670 at pt 295 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29892 NET REACTION COORDINATE UP TO THIS POINT = 6.65062 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000720 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 1.612652 -0.375321 -0.159762 2 6 0 1.104368 0.915506 0.378449 3 6 0 -0.142855 0.825309 1.166175 4 6 0 -0.519936 -0.368378 1.748397 5 6 0 -0.065925 -1.598734 1.202364 6 6 0 0.750226 -1.560495 0.090589 7 6 0 2.782466 -0.510254 -0.799894 8 6 0 1.727911 2.088812 0.192997 9 1 0 -0.564982 1.767671 1.520787 10 1 0 -1.263712 -0.387524 2.547863 11 1 0 -0.476039 -2.534386 1.570806 12 1 0 0.951310 -2.455802 -0.499776 13 1 0 3.465545 0.308805 -0.975928 14 1 0 2.647131 2.196525 -0.362546 15 1 0 3.141053 -1.451585 -1.191684 16 1 0 1.367638 3.023619 0.594617 17 16 0 -1.350575 0.372539 -0.776896 18 8 0 -2.708196 0.491033 -0.349849 19 8 0 -0.614526 -0.827337 -1.164508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488038 0.000000 3 C 2.506277 1.477908 0.000000 4 C 2.861652 2.482636 1.380602 0.000000 5 C 2.483898 2.893065 2.425533 1.420582 0.000000 6 C 1.486974 2.517709 2.765237 2.404742 1.379713 7 C 1.340314 2.497458 3.769172 4.173701 3.647898 8 C 2.491922 1.341583 2.458308 3.675577 4.223110 9 H 3.486940 2.194960 1.091782 2.148614 3.418060 10 H 3.950297 3.465839 2.153217 1.092114 2.170735 11 H 3.466851 3.977582 3.400337 2.173720 1.085996 12 H 2.209385 3.487179 3.839046 3.402379 2.160235 13 H 2.137140 2.788831 4.227993 4.874893 4.566721 14 H 2.779507 2.137803 3.464281 4.589676 4.920732 15 H 2.135233 3.495215 4.639806 4.818740 4.004726 16 H 3.490260 2.135458 2.727790 4.049666 4.877562 17 S 3.117829 2.767016 2.332191 2.759715 3.074689 18 O 4.410944 3.904643 2.998507 3.151143 3.709189 19 O 2.484785 2.893582 2.895824 2.950358 2.549138 6 7 8 9 10 6 C 0.000000 7 C 2.454785 0.000000 8 C 3.779391 2.975410 0.000000 9 H 3.853820 4.666896 2.668991 0.000000 10 H 3.386739 5.253009 4.541744 2.487564 0.000000 11 H 2.154816 4.509456 5.303745 4.303268 2.486783 12 H 1.091119 2.688561 4.662248 4.921335 4.297930 13 H 3.464780 1.080945 2.748487 4.960546 5.938673 14 H 4.233058 2.745221 1.079443 3.748137 5.517470 15 H 2.715169 1.080828 4.055703 5.608548 5.875236 16 H 4.652886 4.053968 1.079333 2.483992 4.730229 17 S 2.983708 4.226332 3.655593 2.800518 3.411637 18 O 4.045174 5.599329 4.746222 3.118084 3.354867 19 O 1.993825 3.431187 3.979165 3.734613 3.794283 11 12 13 14 15 11 H 0.000000 12 H 2.516110 0.000000 13 H 5.486864 3.767114 0.000000 14 H 5.989454 4.953663 2.146980 0.000000 15 H 4.678372 2.506424 1.803003 3.773610 0.000000 16 H 5.936625 5.603131 3.773332 1.799264 5.134523 17 S 3.837543 3.657182 4.820652 4.413645 4.865614 18 O 4.221919 4.700882 6.208080 5.620355 6.220624 19 O 3.227250 2.354912 4.239500 4.519435 3.807204 16 17 18 19 16 H 0.000000 17 S 4.037072 0.000000 18 O 4.890647 1.428126 0.000000 19 O 4.674757 1.460039 2.604846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525421 0.9380756 0.8570632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4263665938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.008347 0.000050 -0.007839 Rot= 0.999999 -0.000733 -0.000757 -0.000748 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612950625077E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-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=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302607 -0.000325183 0.000438220 2 6 0.000152863 -0.000161280 0.000258159 3 6 0.001681005 0.000441459 0.002329730 4 6 -0.000099043 0.000080574 0.000271035 5 6 0.000146074 -0.000290818 0.000261001 6 6 0.002901972 -0.001172286 0.002450444 7 6 -0.000075394 0.000220396 -0.000193881 8 6 -0.000117618 -0.000097510 -0.000177852 9 1 0.000123378 0.000023668 0.000149686 10 1 -0.000062753 -0.000024664 -0.000133540 11 1 -0.000105512 0.000077227 -0.000092563 12 1 0.000299151 -0.000126033 0.000242834 13 1 -0.000074455 0.000031953 -0.000117647 14 1 -0.000045317 0.000000083 -0.000073052 15 1 0.000030024 0.000016725 0.000031615 16 1 0.000008303 -0.000008255 0.000008553 17 16 -0.002371759 -0.000217486 -0.002267470 18 8 -0.000280800 0.000503022 -0.000138369 19 8 -0.002412725 0.001028409 -0.003246902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246902 RMS 0.000973614 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 = 0.000006506 at pt 17 Maximum DWI gradient std dev = 0.045056264 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # 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 1.614400 -0.377051 -0.156631 2 6 0 1.105656 0.914241 0.380331 3 6 0 -0.132052 0.826082 1.182921 4 6 0 -0.520243 -0.365058 1.749647 5 6 0 -0.063154 -1.601256 1.201638 6 6 0 0.768568 -1.568793 0.109437 7 6 0 2.782375 -0.508720 -0.801507 8 6 0 1.727245 2.088272 0.191608 9 1 0 -0.556357 1.769735 1.531412 10 1 0 -1.272437 -0.389845 2.540945 11 1 0 -0.486999 -2.532934 1.565540 12 1 0 0.970632 -2.462456 -0.482591 13 1 0 3.460532 0.312452 -0.985286 14 1 0 2.643697 2.196561 -0.368621 15 1 0 3.143551 -1.450347 -1.190188 16 1 0 1.368116 3.022989 0.594600 17 16 0 -1.355947 0.371087 -0.783091 18 8 0 -2.709895 0.493667 -0.350436 19 8 0 -0.627691 -0.820449 -1.180249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488148 0.000000 3 C 2.508391 1.477784 0.000000 4 C 2.861947 2.480963 1.375021 0.000000 5 C 2.481483 2.892816 2.428387 1.427385 0.000000 6 C 1.485420 2.520410 2.774691 2.408381 1.373214 7 C 1.340659 2.496586 3.770084 4.175680 3.647363 8 C 2.492352 1.341766 2.456178 3.673896 4.223541 9 H 3.488605 2.195255 1.091769 2.146222 3.422802 10 H 3.951065 3.467596 2.150159 1.092046 2.173391 11 H 3.468369 3.977975 3.399319 2.175934 1.086322 12 H 2.206718 3.487829 3.847639 3.406563 2.155691 13 H 2.137822 2.787920 4.227481 4.877032 4.567414 14 H 2.779904 2.137953 3.462698 4.589059 4.920992 15 H 2.135066 3.494399 4.641482 4.821189 4.003319 16 H 3.490741 2.135794 2.724524 4.047085 4.878593 17 S 3.126520 2.776339 2.360115 2.766780 3.082304 18 O 4.415342 3.907600 3.017773 3.153146 3.715222 19 O 2.504270 2.906725 2.922550 2.967022 2.569387 6 7 8 9 10 6 C 0.000000 7 C 2.451324 0.000000 8 C 3.781525 2.973877 0.000000 9 H 3.863056 4.667011 2.666716 0.000000 10 H 3.386422 5.256198 4.545167 2.489119 0.000000 11 H 2.150873 4.515436 5.305291 4.303363 2.482168 12 H 1.090854 2.683507 4.662203 4.929436 4.297540 13 H 3.461816 1.080738 2.746434 4.959116 5.943780 14 H 4.233502 2.743204 1.079568 3.746017 5.521881 15 H 2.709908 1.080826 4.054271 5.609399 5.877667 16 H 4.656104 4.052433 1.079385 2.480294 4.733732 17 S 3.012192 4.230851 3.661261 2.820015 3.411042 18 O 4.070003 5.601185 4.746028 3.131681 3.347680 19 O 2.042755 3.445166 3.986022 3.750633 3.801106 11 12 13 14 15 11 H 0.000000 12 H 2.514855 0.000000 13 H 5.494173 3.761971 0.000000 14 H 5.992525 4.951624 2.144146 0.000000 15 H 4.684755 2.499328 1.802754 3.771574 0.000000 16 H 5.937378 5.604324 3.771108 1.799412 5.133067 17 S 3.834642 3.678619 4.821077 4.416026 4.871225 18 O 4.215750 4.722543 6.205646 5.617929 6.224726 19 O 3.239099 2.395318 4.246768 4.523612 3.823498 16 17 18 19 16 H 0.000000 17 S 4.043654 0.000000 18 O 4.890883 1.426672 0.000000 19 O 4.680316 1.451843 2.598282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453523 0.9333196 0.8547621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0319577095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000028 -0.000018 0.000014 Rot= 1.000000 0.000031 0.000009 -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) = 0.535000859190E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554480 -0.000472212 0.000814040 2 6 0.000333258 -0.000295223 0.000542762 3 6 0.002615073 0.000398483 0.003763874 4 6 -0.000088936 0.000313395 0.000360810 5 6 0.000383169 -0.000432911 0.000220883 6 6 0.004339518 -0.001795963 0.004088068 7 6 -0.000062750 0.000391433 -0.000385062 8 6 -0.000171402 -0.000153816 -0.000348298 9 1 0.000202759 0.000041286 0.000248709 10 1 -0.000131033 -0.000039543 -0.000163310 11 1 -0.000176867 0.000072988 -0.000118603 12 1 0.000452732 -0.000182674 0.000384438 13 1 -0.000121852 0.000061266 -0.000195343 14 1 -0.000080988 0.000000346 -0.000126781 15 1 0.000052693 0.000031297 0.000034757 16 1 0.000011214 -0.000014953 0.000000986 17 16 -0.003678936 -0.000595277 -0.003843444 18 8 -0.000548012 0.000876363 -0.000170327 19 8 -0.003884122 0.001795714 -0.005108160 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108160 RMS 0.001553449 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 = 0.000004741 at pt 14 Maximum DWI gradient std dev = 0.026241165 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.60624 # 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 1.616770 -0.378884 -0.152839 2 6 0 1.107385 0.912820 0.382891 3 6 0 -0.121090 0.826769 1.199438 4 6 0 -0.520574 -0.362442 1.751094 5 6 0 -0.060746 -1.603488 1.201547 6 6 0 0.786479 -1.576494 0.127791 7 6 0 2.782335 -0.506989 -0.803387 8 6 0 1.726550 2.087657 0.189967 9 1 0 -0.546145 1.771540 1.543908 10 1 0 -1.280514 -0.391928 2.534707 11 1 0 -0.496751 -2.531681 1.560883 12 1 0 0.992122 -2.469931 -0.463084 13 1 0 3.454938 0.316569 -0.995658 14 1 0 2.639753 2.196619 -0.375608 15 1 0 3.146329 -1.448791 -1.189003 16 1 0 1.368563 3.022312 0.594245 17 16 0 -1.361727 0.369868 -0.789520 18 8 0 -2.711921 0.496631 -0.350875 19 8 0 -0.640330 -0.814306 -1.196551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488280 0.000000 3 C 2.510460 1.477601 0.000000 4 C 2.862424 2.479622 1.370451 0.000000 5 C 2.479531 2.892496 2.431006 1.433052 0.000000 6 C 1.484051 2.522844 2.783483 2.411933 1.368017 7 C 1.340957 2.495711 3.770954 4.177975 3.647626 8 C 2.492668 1.341949 2.454108 3.672829 4.224011 9 H 3.490197 2.195341 1.091753 2.144169 3.426899 10 H 3.951877 3.469112 2.147657 1.091983 2.175552 11 H 3.469633 3.978128 3.398668 2.177692 1.086630 12 H 2.204294 3.488833 3.856351 3.410622 2.151802 13 H 2.138425 2.786919 4.226905 4.879590 4.568847 14 H 2.780168 2.138132 3.461143 4.589043 4.921475 15 H 2.134921 3.493616 4.643151 4.823951 4.002998 16 H 3.491114 2.136081 2.721348 4.045207 4.879525 17 S 3.136469 2.786729 2.388282 2.774623 3.090475 18 O 4.420781 3.911358 3.037246 3.155674 3.721457 19 O 2.524564 2.920977 2.950169 2.984482 2.590290 6 7 8 9 10 6 C 0.000000 7 C 2.448341 0.000000 8 C 3.783332 2.972142 0.000000 9 H 3.871771 4.666934 2.664250 0.000000 10 H 3.386576 5.259549 4.548470 2.490296 0.000000 11 H 2.147746 4.521234 5.306671 4.303538 2.478136 12 H 1.090711 2.678396 4.662346 4.938052 4.297641 13 H 3.459263 1.080560 2.744046 4.957318 5.948945 14 H 4.233723 2.740953 1.079670 3.743685 5.526210 15 H 2.705393 1.080825 4.052629 5.610143 5.880469 16 H 4.658907 4.050691 1.079432 2.476368 4.737092 17 S 3.040489 4.235839 3.667104 2.841610 3.411365 18 O 4.094602 5.603470 4.745934 3.147409 3.341414 19 O 2.090597 3.458852 3.993237 3.769030 3.809268 11 12 13 14 15 11 H 0.000000 12 H 2.513364 0.000000 13 H 5.501298 3.756817 0.000000 14 H 5.995371 4.949648 2.140929 0.000000 15 H 4.691115 2.492046 1.802531 3.769250 0.000000 16 H 5.938066 5.605745 3.768527 1.799529 5.131392 17 S 3.832958 3.702921 4.821369 4.418165 4.877467 18 O 4.210994 4.746895 6.203089 5.615245 6.229464 19 O 3.251682 2.438025 4.253287 4.527533 3.839455 16 17 18 19 16 H 0.000000 17 S 4.050277 0.000000 18 O 4.891080 1.425307 0.000000 19 O 4.686388 1.445115 2.593302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378497 0.9282780 0.8523099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6158430494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 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) = 0.430677698785E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000836983 -0.000564591 0.001173062 2 6 0.000550649 -0.000404404 0.000858854 3 6 0.003121394 0.000331298 0.004449206 4 6 -0.000102796 0.000308533 0.000459358 5 6 0.000432685 -0.000465203 0.000314789 6 6 0.004968573 -0.001981697 0.004835471 7 6 -0.000039179 0.000528087 -0.000552470 8 6 -0.000206759 -0.000199611 -0.000502701 9 1 0.000275240 0.000042076 0.000335485 10 1 -0.000151624 -0.000041623 -0.000162075 11 1 -0.000187047 0.000064607 -0.000117577 12 1 0.000567399 -0.000213704 0.000506075 13 1 -0.000157884 0.000085683 -0.000255793 14 1 -0.000110237 0.000000626 -0.000173373 15 1 0.000069350 0.000045516 0.000028102 16 1 0.000011331 -0.000018597 -0.000011420 17 16 -0.004609128 -0.000633560 -0.004799245 18 8 -0.000800626 0.001177759 -0.000135245 19 8 -0.004468324 0.001938805 -0.006250503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006250503 RMS 0.001861750 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 = 0.000003331 at pt 67 Maximum DWI gradient std dev = 0.014767576 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90939 # 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 1.619857 -0.380798 -0.148285 2 6 0 1.109671 0.911220 0.386259 3 6 0 -0.110032 0.827241 1.215638 4 6 0 -0.520946 -0.360512 1.752746 5 6 0 -0.058701 -1.605445 1.202058 6 6 0 0.803789 -1.583488 0.145635 7 6 0 2.782359 -0.505037 -0.805587 8 6 0 1.725816 2.086968 0.188015 9 1 0 -0.534330 1.772992 1.558259 10 1 0 -1.287852 -0.393752 2.529295 11 1 0 -0.505124 -2.530702 1.556961 12 1 0 1.015517 -2.477986 -0.441364 13 1 0 3.448751 0.321185 -1.007056 14 1 0 2.635257 2.196675 -0.383603 15 1 0 3.149325 -1.446839 -1.188367 16 1 0 1.368898 3.021624 0.593340 17 16 0 -1.367913 0.368846 -0.796202 18 8 0 -2.714290 0.499969 -0.351146 19 8 0 -0.652397 -0.808902 -1.213361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488401 0.000000 3 C 2.512401 1.477361 0.000000 4 C 2.863105 2.478609 1.366782 0.000000 5 C 2.478052 2.892096 2.433265 1.437631 0.000000 6 C 1.482842 2.524882 2.791342 2.415243 1.363965 7 C 1.341227 2.494827 3.771768 4.180643 3.648719 8 C 2.492829 1.342133 2.452195 3.672395 4.224535 9 H 3.491650 2.195216 1.091725 2.142392 3.430296 10 H 3.952768 3.470400 2.145642 1.091915 2.177285 11 H 3.470663 3.978056 3.398291 2.179060 1.086900 12 H 2.202117 3.490063 3.864846 3.414459 2.148513 13 H 2.138953 2.785815 4.226274 4.882593 4.571029 14 H 2.780248 2.138340 3.459701 4.589642 4.922179 15 H 2.134827 3.492861 4.644791 4.827125 4.003838 16 H 3.491341 2.136326 2.718420 4.044080 4.880404 17 S 3.147782 2.798358 2.416587 2.783245 3.099178 18 O 4.427385 3.916066 3.056809 3.158726 3.727917 19 O 2.545741 2.936407 2.978449 3.002686 2.611743 6 7 8 9 10 6 C 0.000000 7 C 2.445939 0.000000 8 C 3.784730 2.970188 0.000000 9 H 3.879694 4.666648 2.661655 0.000000 10 H 3.387074 5.263120 4.551677 2.491082 0.000000 11 H 2.145299 4.526864 5.307917 4.303793 2.474803 12 H 1.090652 2.673372 4.662558 4.946850 4.298180 13 H 3.457210 1.080422 2.741294 4.955150 5.954185 14 H 4.233675 2.738422 1.079753 3.741205 5.530468 15 H 2.701809 1.080822 4.050753 5.610755 5.883752 16 H 4.661207 4.048729 1.079472 2.472332 4.740363 17 S 3.068380 4.241287 3.673118 2.865305 3.412755 18 O 4.118794 5.606220 4.745926 3.165224 3.336226 19 O 2.137131 3.472198 4.000727 3.789722 3.818851 11 12 13 14 15 11 H 0.000000 12 H 2.511659 0.000000 13 H 5.508228 3.751799 0.000000 14 H 5.997989 4.947661 2.137271 0.000000 15 H 4.697508 2.484837 1.802343 3.766577 0.000000 16 H 5.938758 5.607245 3.765558 1.799618 5.129480 17 S 3.832644 3.729758 4.821513 4.420020 4.884255 18 O 4.207880 4.773658 6.200424 5.612266 6.234820 19 O 3.265113 2.482691 4.258999 4.531077 3.854954 16 17 18 19 16 H 0.000000 17 S 4.056871 0.000000 18 O 4.891138 1.424078 0.000000 19 O 4.692839 1.439818 2.589973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300913 0.9229585 0.8497178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1799309295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 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) = 0.313891763614E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001091174 -0.000605919 0.001460935 2 6 0.000759903 -0.000478644 0.001146566 3 6 0.003308912 0.000212405 0.004653113 4 6 -0.000108238 0.000233545 0.000524025 5 6 0.000427836 -0.000443597 0.000412712 6 6 0.005053906 -0.001920404 0.005062551 7 6 -0.000019308 0.000624395 -0.000682403 8 6 -0.000229290 -0.000233663 -0.000626595 9 1 0.000325574 0.000034483 0.000394417 10 1 -0.000150418 -0.000038365 -0.000144886 11 1 -0.000170121 0.000051390 -0.000102477 12 1 0.000628782 -0.000219585 0.000588000 13 1 -0.000182769 0.000099977 -0.000291570 14 1 -0.000131499 -0.000000768 -0.000205866 15 1 0.000077108 0.000058399 0.000012002 16 1 0.000008017 -0.000019438 -0.000028478 17 16 -0.005140021 -0.000615394 -0.005313225 18 8 -0.000977601 0.001393267 -0.000080297 19 8 -0.004571947 0.001867915 -0.006778524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006778524 RMS 0.001987573 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 = 0.000002198 at pt 45 Maximum DWI gradient std dev = 0.010092106 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21257 # 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 1.623635 -0.382763 -0.143004 2 6 0 1.112527 0.909457 0.390427 3 6 0 -0.098966 0.827422 1.231465 4 6 0 -0.521331 -0.359158 1.754562 5 6 0 -0.056917 -1.607174 1.203073 6 6 0 0.820432 -1.589784 0.163018 7 6 0 2.782420 -0.502893 -0.808093 8 6 0 1.725035 2.086212 0.185765 9 1 0 -0.521215 1.774047 1.574094 10 1 0 -1.294505 -0.395355 2.524642 11 1 0 -0.512186 -2.530003 1.553756 12 1 0 1.040225 -2.486311 -0.417885 13 1 0 3.442062 0.326192 -1.019220 14 1 0 2.630280 2.196680 -0.392457 15 1 0 3.152380 -1.444488 -1.188472 16 1 0 1.369037 3.020966 0.591755 17 16 0 -1.374443 0.367932 -0.803122 18 8 0 -2.716931 0.503662 -0.351272 19 8 0 -0.663962 -0.804052 -1.230514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488493 0.000000 3 C 2.514173 1.477088 0.000000 4 C 2.863948 2.477850 1.363816 0.000000 5 C 2.476966 2.891613 2.435124 1.441307 0.000000 6 C 1.481784 2.526508 2.798170 2.418219 1.360793 7 C 1.341476 2.493938 3.772522 4.183615 3.650488 8 C 2.492831 1.342313 2.450514 3.672482 4.225088 9 H 3.492941 2.194925 1.091691 2.140825 3.433058 10 H 3.953737 3.471485 2.144015 1.091847 2.178686 11 H 3.471508 3.977803 3.398077 2.180132 1.087135 12 H 2.200191 3.491394 3.872846 3.418006 2.145718 13 H 2.139404 2.784608 4.225600 4.885905 4.573768 14 H 2.780124 2.138557 3.458435 4.590714 4.923012 15 H 2.134789 3.492131 4.646388 4.830688 4.005689 16 H 3.491427 2.136539 2.715860 4.043618 4.881263 17 S 3.160344 2.811197 2.444897 2.792528 3.108334 18 O 4.435047 3.921675 3.076300 3.162223 3.734607 19 O 2.567735 2.952876 3.007037 3.021416 2.633601 6 7 8 9 10 6 C 0.000000 7 C 2.444133 0.000000 8 C 3.785732 2.968043 0.000000 9 H 3.886709 4.666184 2.659049 0.000000 10 H 3.387755 5.266878 4.554793 2.491550 0.000000 11 H 2.143370 4.532321 5.309049 4.304108 2.472118 12 H 1.090650 2.668605 4.662759 4.955474 4.299014 13 H 3.455662 1.080317 2.738219 4.952689 5.959418 14 H 4.233369 2.735616 1.079820 3.738698 5.534622 15 H 2.699188 1.080814 4.048664 5.611242 5.887502 16 H 4.663025 4.046580 1.079504 2.468369 4.743601 17 S 3.095732 4.247102 3.679287 2.890729 3.415115 18 O 4.142457 5.609341 4.745939 3.184664 3.332028 19 O 2.182369 3.485210 4.008339 3.812191 3.829597 11 12 13 14 15 11 H 0.000000 12 H 2.509832 0.000000 13 H 5.514902 3.747079 0.000000 14 H 6.000364 4.945637 2.133202 0.000000 15 H 4.703956 2.477983 1.802185 3.763554 0.000000 16 H 5.939504 5.608706 3.762245 1.799682 5.127358 17 S 3.833587 3.758421 4.821532 4.421626 4.891369 18 O 4.206323 4.802145 6.197649 5.608982 6.240593 19 O 3.279345 2.528757 4.263981 4.534177 3.869934 16 17 18 19 16 H 0.000000 17 S 4.063368 0.000000 18 O 4.890936 1.422977 0.000000 19 O 4.699416 1.435616 2.588023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221920 0.9174221 0.8470216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7309714639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193514061306E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-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 0.001291308 -0.000611182 0.001665681 2 6 0.000936673 -0.000519803 0.001376753 3 6 0.003293944 0.000081773 0.004569387 4 6 -0.000102680 0.000139971 0.000558853 5 6 0.000407783 -0.000402393 0.000495619 6 6 0.004848621 -0.001744636 0.004989990 7 6 -0.000010859 0.000678869 -0.000770500 8 6 -0.000244930 -0.000256247 -0.000713343 9 1 0.000353064 0.000022355 0.000424760 10 1 -0.000138928 -0.000033456 -0.000123493 11 1 -0.000142593 0.000038074 -0.000082910 12 1 0.000645525 -0.000206910 0.000631209 13 1 -0.000196638 0.000105736 -0.000305770 14 1 -0.000144588 -0.000003536 -0.000223770 15 1 0.000076521 0.000068194 -0.000009312 16 1 0.000001813 -0.000018306 -0.000047304 17 16 -0.005374985 -0.000593544 -0.005518362 18 8 -0.001074580 0.001530984 -0.000027886 19 8 -0.004424470 0.001724058 -0.006889603 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889603 RMS 0.002001393 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= -0.0004013988 Current lowest Hessian eigenvalue = 0.0000626099 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007783268 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51576 # 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 1.628051 -0.384753 -0.137057 2 6 0 1.115935 0.907559 0.395346 3 6 0 -0.087962 0.827285 1.246890 4 6 0 -0.521698 -0.358276 1.756512 5 6 0 -0.055289 -1.608728 1.204513 6 6 0 0.836423 -1.595434 0.179998 7 6 0 2.782489 -0.500605 -0.810873 8 6 0 1.724195 2.085397 0.183251 9 1 0 -0.507147 1.774691 1.591006 10 1 0 -1.300558 -0.396779 2.520629 11 1 0 -0.518062 -2.529571 1.551207 12 1 0 1.065687 -2.494631 -0.393129 13 1 0 3.434980 0.331460 -1.031882 14 1 0 2.624910 2.196596 -0.401968 15 1 0 3.155329 -1.441777 -1.189444 16 1 0 1.368891 3.020369 0.589411 17 16 0 -1.381264 0.367066 -0.810257 18 8 0 -2.719770 0.507682 -0.351279 19 8 0 -0.675112 -0.799596 -1.247888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488552 0.000000 3 C 2.515759 1.476800 0.000000 4 C 2.864913 2.477287 1.361395 0.000000 5 C 2.476198 2.891058 2.436600 1.444253 0.000000 6 C 1.480860 2.527742 2.803982 2.420836 1.358293 7 C 1.341707 2.493049 3.773217 4.186809 3.652766 8 C 2.492686 1.342486 2.449099 3.672972 4.225648 9 H 3.494062 2.194519 1.091655 2.139428 3.435269 10 H 3.954768 3.472400 2.142693 1.091779 2.179833 11 H 3.472215 3.977414 3.397952 2.180982 1.087340 12 H 2.198502 3.492723 3.880166 3.421221 2.143332 13 H 2.139781 2.783314 4.224897 4.889394 4.576873 14 H 2.779797 2.138769 3.457372 4.592118 4.923894 15 H 2.134806 3.491428 4.647935 4.834579 4.008363 16 H 3.491386 2.136730 2.713728 4.043723 4.882128 17 S 3.174020 2.825175 2.473113 2.802369 3.117894 18 O 4.443634 3.928102 3.095595 3.166099 3.741542 19 O 2.590483 2.970260 3.035688 3.040512 2.655776 6 7 8 9 10 6 C 0.000000 7 C 2.442877 0.000000 8 C 3.786380 2.965751 0.000000 9 H 3.892797 4.665587 2.656539 0.000000 10 H 3.388512 5.270765 4.557814 2.491783 0.000000 11 H 2.141834 4.537594 5.310080 4.304460 2.469996 12 H 1.090684 2.664218 4.662886 4.963638 4.300010 13 H 3.454572 1.080241 2.734891 4.950032 5.964561 14 H 4.232832 2.732568 1.079877 3.736273 5.538634 15 H 2.697463 1.080801 4.046405 5.611622 5.891655 16 H 4.664417 4.044294 1.079527 2.464635 4.746838 17 S 3.122523 4.253198 3.685593 2.917456 3.418299 18 O 4.165557 5.612729 4.745918 3.205227 3.328673 19 O 2.226423 3.497911 4.015971 3.835946 3.841245 11 12 13 14 15 11 H 0.000000 12 H 2.507972 0.000000 13 H 5.521266 3.742772 0.000000 14 H 6.002484 4.943568 2.128787 0.000000 15 H 4.710442 2.471684 1.802054 3.760215 0.000000 16 H 5.940326 5.610039 3.758662 1.799727 5.125079 17 S 3.835640 3.788254 4.821471 4.423043 4.898609 18 O 4.206171 4.831699 6.194773 5.605409 6.246575 19 O 3.294299 2.575682 4.268349 4.536838 3.884340 16 17 18 19 16 H 0.000000 17 S 4.069698 0.000000 18 O 4.890362 1.421982 0.000000 19 O 4.705927 1.432225 2.587181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142334 0.9117242 0.8442476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2742651015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 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) = 0.748413843553E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001429819 -0.000592594 0.001789724 2 6 0.001069106 -0.000532158 0.001537043 3 6 0.003158621 -0.000037177 0.004329062 4 6 -0.000084763 0.000055310 0.000569708 5 6 0.000395240 -0.000359633 0.000556401 6 6 0.004511780 -0.001533812 0.004761332 7 6 -0.000014704 0.000694415 -0.000817152 8 6 -0.000256727 -0.000268549 -0.000760871 9 1 0.000360765 0.000009075 0.000431116 10 1 -0.000123841 -0.000028635 -0.000103568 11 1 -0.000113549 0.000026542 -0.000063867 12 1 0.000630135 -0.000183527 0.000642171 13 1 -0.000201252 0.000104633 -0.000303381 14 1 -0.000150425 -0.000006992 -0.000228743 15 1 0.000069507 0.000073991 -0.000031366 16 1 -0.000006244 -0.000016184 -0.000064964 17 16 -0.005402002 -0.000578293 -0.005515148 18 8 -0.001105157 0.001602461 0.000012941 19 8 -0.004166309 0.001571128 -0.006740439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740439 RMS 0.001949822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006322751 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81896 # 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 1.633037 -0.386748 -0.130521 2 6 0 1.119853 0.905558 0.400937 3 6 0 -0.077072 0.826840 1.261899 4 6 0 -0.522004 -0.357777 1.758566 5 6 0 -0.053709 -1.610153 1.206321 6 6 0 0.851830 -1.600519 0.196636 7 6 0 2.782536 -0.498232 -0.813876 8 6 0 1.723287 2.084536 0.180529 9 1 0 -0.492460 1.774931 1.608609 10 1 0 -1.306098 -0.398071 2.517122 11 1 0 -0.522888 -2.529378 1.549238 12 1 0 1.091445 -2.502741 -0.367534 13 1 0 3.427612 0.336849 -1.044793 14 1 0 2.619244 2.196400 -0.411913 15 1 0 3.158028 -1.438782 -1.191316 16 1 0 1.368392 3.019850 0.586300 17 16 0 -1.388330 0.366212 -0.817579 18 8 0 -2.722743 0.511991 -0.351193 19 8 0 -0.685945 -0.795410 -1.265403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488577 0.000000 3 C 2.517161 1.476509 0.000000 4 C 2.865954 2.476867 1.359397 0.000000 5 C 2.475678 2.890449 2.437739 1.446624 0.000000 6 C 1.480052 2.528636 2.808863 2.423108 1.356303 7 C 1.341921 2.492171 3.773859 4.190128 3.655387 8 C 2.492417 1.342647 2.447949 3.673749 4.226192 9 H 3.495021 2.194045 1.091619 2.138178 3.437024 10 H 3.955838 3.473172 2.141611 1.091711 2.180784 11 H 3.472818 3.976931 3.397869 2.181667 1.087518 12 H 2.197026 3.493975 3.886720 3.424090 2.141287 13 H 2.140091 2.781963 4.224184 4.892934 4.580167 14 H 2.779288 2.138965 3.456510 4.593718 4.924755 15 H 2.134868 3.490754 4.649428 4.838700 4.011644 16 H 3.491243 2.136904 2.712027 4.044276 4.883004 17 S 3.188676 2.840185 2.501161 2.812686 3.127843 18 O 4.453004 3.935243 3.114607 3.170305 3.748745 19 O 2.613932 2.988460 3.064259 3.059868 2.678237 6 7 8 9 10 6 C 0.000000 7 C 2.442088 0.000000 8 C 3.786730 2.963367 0.000000 9 H 3.898005 4.664901 2.654205 0.000000 10 H 3.389276 5.274705 4.560722 2.491855 0.000000 11 H 2.140599 4.542652 5.311014 4.304826 2.468337 12 H 1.090737 2.660275 4.662908 4.971154 4.301056 13 H 3.453867 1.080188 2.731401 4.947281 5.969536 14 H 4.232101 2.729337 1.079926 3.734013 5.542458 15 H 2.696502 1.080782 4.044034 5.611916 5.896102 16 H 4.665456 4.041930 1.079542 2.461241 4.750069 17 S 3.148805 4.259507 3.692020 2.945074 3.422151 18 O 4.188124 5.616291 4.745820 3.226454 3.326008 19 O 2.269473 3.510350 4.023582 3.860575 3.853565 11 12 13 14 15 11 H 0.000000 12 H 2.506152 0.000000 13 H 5.527270 3.738934 0.000000 14 H 6.004339 4.941464 2.124129 0.000000 15 H 4.716904 2.466048 1.801946 3.756635 0.000000 16 H 5.941222 5.611194 3.754909 1.799758 5.122706 17 S 3.838653 3.818732 4.821388 4.424342 4.905818 18 O 4.207247 4.861780 6.191820 5.601585 6.252583 19 O 3.309900 2.623026 4.272240 4.539125 3.898147 16 17 18 19 16 H 0.000000 17 S 4.075804 0.000000 18 O 4.889339 1.421065 0.000000 19 O 4.712251 1.429425 2.587204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062692 0.9059114 0.8414126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8136155537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -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) = -0.391154087538E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001510019 -0.000559537 0.001843692 2 6 0.001154620 -0.000521630 0.001627924 3 6 0.002957738 -0.000132686 0.004012137 4 6 -0.000054965 -0.000011664 0.000563211 5 6 0.000398258 -0.000321901 0.000597414 6 6 0.004133280 -0.001327928 0.004459730 7 6 -0.000027575 0.000676752 -0.000826150 8 6 -0.000265529 -0.000272261 -0.000771070 9 1 0.000353491 -0.000003192 0.000419989 10 1 -0.000108153 -0.000024553 -0.000087052 11 1 -0.000086666 0.000017367 -0.000047163 12 1 0.000594907 -0.000156105 0.000629485 13 1 -0.000198845 0.000098521 -0.000289796 14 1 -0.000150445 -0.000010358 -0.000223502 15 1 0.000058565 0.000075669 -0.000050501 16 1 -0.000014930 -0.000013945 -0.000079123 17 16 -0.005290557 -0.000562070 -0.005375665 18 8 -0.001088806 0.001620366 0.000040870 19 8 -0.003874410 0.001429155 -0.006444429 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444429 RMS 0.001861890 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005507164 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.12218 # 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 1.638516 -0.388731 -0.123482 2 6 0 1.124220 0.903490 0.407100 3 6 0 -0.066336 0.826118 1.276489 4 6 0 -0.522203 -0.357585 1.760706 5 6 0 -0.052071 -1.611490 1.208460 6 6 0 0.866741 -1.605123 0.212985 7 6 0 2.782539 -0.495840 -0.817039 8 6 0 1.722304 2.083641 0.177666 9 1 0 -0.477446 1.774793 1.626574 10 1 0 -1.311188 -0.399270 2.514000 11 1 0 -0.526773 -2.529393 1.547791 12 1 0 1.117169 -2.510513 -0.341451 13 1 0 3.420059 0.342227 -1.057757 14 1 0 2.613372 2.196093 -0.422074 15 1 0 3.160372 -1.435605 -1.194031 16 1 0 1.367491 3.019407 0.582486 17 16 0 -1.395604 0.365359 -0.825063 18 8 0 -2.725804 0.516547 -0.351038 19 8 0 -0.696565 -0.791407 -1.283023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488575 0.000000 3 C 2.518391 1.476227 0.000000 4 C 2.867026 2.476543 1.357731 0.000000 5 C 2.475338 2.889804 2.438599 1.448543 0.000000 6 C 1.479344 2.529252 2.812935 2.425068 1.354705 7 C 1.342118 2.491318 3.774456 4.193471 3.658187 8 C 2.492055 1.342796 2.447040 3.674699 4.226694 9 H 3.495830 2.193540 1.091584 2.137061 3.438412 10 H 3.956915 3.473819 2.140717 1.091644 2.181579 11 H 3.473337 3.976386 3.397802 2.182224 1.087673 12 H 2.195740 3.495111 3.892495 3.426617 2.139530 13 H 2.140341 2.780593 4.223481 4.896416 4.583496 14 H 2.778635 2.139141 3.455832 4.595391 4.925537 15 H 2.134963 3.490115 4.650860 4.842928 4.015307 16 H 3.491025 2.137065 2.710722 4.045147 4.883872 17 S 3.204178 2.856103 2.528986 2.823416 3.138189 18 O 4.463026 3.942992 3.133281 3.174811 3.756251 19 O 2.638047 3.007400 3.092681 3.079430 2.700999 6 7 8 9 10 6 C 0.000000 7 C 2.441667 0.000000 8 C 3.786848 2.960956 0.000000 9 H 3.902423 4.664174 2.652097 0.000000 10 H 3.390003 5.278612 4.563483 2.491827 0.000000 11 H 2.139594 4.547450 5.311843 4.305190 2.467040 12 H 1.090800 2.656793 4.662824 4.977928 4.302077 13 H 3.453460 1.080154 2.727850 4.944534 5.974274 14 H 4.231224 2.726008 1.079970 3.731970 5.546044 15 H 2.696141 1.080759 4.041620 5.612147 5.900706 16 H 4.666215 4.039554 1.079551 2.458246 4.753253 17 S 3.174673 4.265982 3.698555 2.973221 3.426532 18 O 4.210224 5.619958 4.745627 3.247960 3.323898 19 O 2.311731 3.522594 4.031184 3.885763 3.866383 11 12 13 14 15 11 H 0.000000 12 H 2.504424 0.000000 13 H 5.532862 3.735575 0.000000 14 H 6.005921 4.939358 2.119353 0.000000 15 H 4.723240 2.461097 1.801859 3.752913 0.000000 16 H 5.942157 5.612160 3.751097 1.799780 5.120310 17 S 3.842511 3.849487 4.821337 4.425593 4.912894 18 O 4.209399 4.891996 6.188818 5.597564 6.258483 19 O 3.326099 2.670490 4.275799 4.541153 3.911378 16 17 18 19 16 H 0.000000 17 S 4.081649 0.000000 18 O 4.887825 1.420208 0.000000 19 O 4.718343 1.427057 2.587886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983313 0.9000194 0.8385246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3514206526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -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) = -0.146753813010E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-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 0.001540228 -0.000518622 0.001840801 2 6 0.001196626 -0.000494647 0.001657119 3 6 0.002725728 -0.000202035 0.003664764 4 6 -0.000015109 -0.000060564 0.000545520 5 6 0.000417314 -0.000290438 0.000623806 6 6 0.003758335 -0.001143424 0.004130979 7 6 -0.000044513 0.000633264 -0.000803188 8 6 -0.000270751 -0.000269183 -0.000748502 9 1 0.000335998 -0.000013355 0.000397412 10 1 -0.000092914 -0.000021266 -0.000073887 11 1 -0.000062826 0.000010381 -0.000032848 12 1 0.000549447 -0.000128893 0.000601292 13 1 -0.000191554 0.000089059 -0.000269586 14 1 -0.000146128 -0.000013045 -0.000210913 15 1 0.000046076 0.000073686 -0.000064452 16 1 -0.000023136 -0.000012171 -0.000088440 17 16 -0.005091040 -0.000536896 -0.005151114 18 8 -0.001043258 0.001596582 0.000057848 19 8 -0.003588522 0.001301569 -0.006076613 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076613 RMS 0.001755227 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005157968 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.42540 # 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 1.644414 -0.390688 -0.116027 2 6 0 1.128970 0.901387 0.413727 3 6 0 -0.055784 0.825159 1.290653 4 6 0 -0.522241 -0.357639 1.762916 5 6 0 -0.050274 -1.612769 1.210911 6 6 0 0.881249 -1.609330 0.229093 7 6 0 2.782487 -0.493495 -0.820289 8 6 0 1.721248 2.082723 0.174744 9 1 0 -0.462344 1.774310 1.644633 10 1 0 -1.315856 -0.400409 2.511174 11 1 0 -0.529782 -2.529587 1.546837 12 1 0 1.142647 -2.517882 -0.315143 13 1 0 3.412403 0.347473 -1.070625 14 1 0 2.607376 2.195689 -0.432245 15 1 0 3.162307 -1.432361 -1.197453 16 1 0 1.366171 3.019027 0.578094 17 16 0 -1.403057 0.364512 -0.832688 18 8 0 -2.728920 0.521305 -0.350830 19 8 0 -0.707079 -0.787527 -1.300745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488550 0.000000 3 C 2.519466 1.475957 0.000000 4 C 2.868086 2.476279 1.356329 0.000000 5 C 2.475120 2.889135 2.439238 1.450108 0.000000 6 C 1.478721 2.529655 2.816323 2.426753 1.353409 7 C 1.342298 2.490504 3.775011 4.196742 3.661023 8 C 2.491629 1.342930 2.446337 3.675718 4.227126 9 H 3.496509 2.193035 1.091550 2.136068 3.439509 10 H 3.957964 3.474353 2.139970 1.091578 2.182246 11 H 3.473778 3.975799 3.397739 2.182683 1.087809 12 H 2.194623 3.496117 3.897530 3.428824 2.138021 13 H 2.140543 2.779243 4.222812 4.899752 4.586730 14 H 2.777883 2.139293 3.455308 4.597034 4.926198 15 H 2.135079 3.489519 4.652223 4.847135 4.019135 16 H 3.490757 2.137213 2.709751 4.046205 4.884702 17 S 3.220406 2.872794 2.556544 2.834520 3.148962 18 O 4.473580 3.951243 3.151579 3.179607 3.764101 19 O 2.662810 3.027032 3.120942 3.099191 2.724121 6 7 8 9 10 6 C 0.000000 7 C 2.441515 0.000000 8 C 3.786793 2.958584 0.000000 9 H 3.906151 4.663444 2.650239 0.000000 10 H 3.390672 5.282398 4.566054 2.491742 0.000000 11 H 2.138769 4.551932 5.312549 4.305536 2.466021 12 H 1.090866 2.653750 4.662653 4.983937 4.303022 13 H 3.453271 1.080134 2.724343 4.941878 5.978716 14 H 4.230254 2.722673 1.080009 3.730170 5.549342 15 H 2.696215 1.080734 4.039232 5.612334 5.905319 16 H 4.666758 4.037232 1.079554 2.455665 4.756323 17 S 3.200232 4.272600 3.705193 3.001598 3.431344 18 O 4.231931 5.623684 4.745340 3.269443 3.322254 19 O 2.353412 3.534737 4.038834 3.911285 3.879586 11 12 13 14 15 11 H 0.000000 12 H 2.502823 0.000000 13 H 5.537996 3.732667 0.000000 14 H 6.007226 4.937296 2.114592 0.000000 15 H 4.729330 2.456798 1.801788 3.749164 0.000000 16 H 5.943082 5.612949 3.747338 1.799795 5.117961 17 S 3.847150 3.880290 4.821366 4.426866 4.919793 18 O 4.212517 4.922089 6.185805 5.593411 6.264196 19 O 3.342892 2.717908 4.279173 4.543070 3.924109 16 17 18 19 16 H 0.000000 17 S 4.087222 0.000000 18 O 4.885824 1.419396 0.000000 19 O 4.724220 1.425011 2.589058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904367 0.8940731 0.8355847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8889654122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -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) = -0.247323566668E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001530266 -0.000474248 0.001793993 2 6 0.001201549 -0.000457224 0.001635566 3 6 0.002483444 -0.000247423 0.003312405 4 6 0.000032145 -0.000094292 0.000522088 5 6 0.000449450 -0.000264580 0.000640943 6 6 0.003406614 -0.000984352 0.003799333 7 6 -0.000060564 0.000571829 -0.000754771 8 6 -0.000271121 -0.000261034 -0.000699264 9 1 0.000312186 -0.000021079 0.000368028 10 1 -0.000078371 -0.000018713 -0.000063254 11 1 -0.000041830 0.000005140 -0.000020320 12 1 0.000500244 -0.000104089 0.000564076 13 1 -0.000181118 0.000077620 -0.000246070 14 1 -0.000138736 -0.000014757 -0.000193512 15 1 0.000033930 0.000068831 -0.000072362 16 1 -0.000030034 -0.000011115 -0.000092531 17 16 -0.004838906 -0.000499091 -0.004877592 18 8 -0.000981817 0.001541562 0.000066689 19 8 -0.003327332 0.001187015 -0.005683446 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683446 RMS 0.001640510 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005108512 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.72864 # 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 1.650657 -0.392610 -0.108245 2 6 0 1.134032 0.899276 0.420708 3 6 0 -0.045444 0.824004 1.304381 4 6 0 -0.522067 -0.357893 1.765196 5 6 0 -0.048224 -1.614015 1.213676 6 6 0 0.895440 -1.613208 0.244994 7 6 0 2.782384 -0.491257 -0.823552 8 6 0 1.720129 2.081791 0.171847 9 1 0 -0.447352 1.773519 1.662563 10 1 0 -1.320104 -0.401513 2.508591 11 1 0 -0.531933 -2.529939 1.546385 12 1 0 1.167752 -2.524822 -0.288797 13 1 0 3.404721 0.352486 -1.083287 14 1 0 2.601336 2.195215 -0.442244 15 1 0 3.163829 -1.429160 -1.201398 16 1 0 1.364444 3.018684 0.573285 17 16 0 -1.410668 0.363685 -0.840438 18 8 0 -2.732072 0.526222 -0.350584 19 8 0 -0.717597 -0.783731 -1.318588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488511 0.000000 3 C 2.520401 1.475705 0.000000 4 C 2.869097 2.476042 1.355138 0.000000 5 C 2.474975 2.888453 2.439707 1.451394 0.000000 6 C 1.478172 2.529897 2.819143 2.428200 1.352348 7 C 1.342460 2.489745 3.775529 4.199857 3.663771 8 C 2.491172 1.343050 2.445795 3.676719 4.227465 9 H 3.497073 2.192551 1.091515 2.135190 3.440377 10 H 3.958956 3.474780 2.139340 1.091514 2.182807 11 H 3.474145 3.975187 3.397671 2.183062 1.087928 12 H 2.193656 3.496997 3.901884 3.430738 2.136725 13 H 2.140704 2.777951 4.222195 4.902873 4.589770 14 H 2.777082 2.139422 3.454904 4.598565 4.926710 15 H 2.135207 3.488971 4.653505 4.851198 4.022939 16 H 3.490462 2.137348 2.709041 4.047326 4.885451 17 S 3.237252 2.890129 2.583791 2.845982 3.160211 18 O 4.484562 3.959902 3.169472 3.184699 3.772342 19 O 2.688222 3.047326 3.149057 3.119181 2.747688 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.786619 2.956312 0.000000 9 H 3.909286 4.662743 2.648630 0.000000 10 H 3.391270 5.285985 4.568391 2.491632 0.000000 11 H 2.138085 4.556043 5.313116 4.305857 2.465208 12 H 1.090930 2.651110 4.662424 4.989200 4.303865 13 H 3.453227 1.080124 2.720975 4.939382 5.982815 14 H 4.229240 2.719432 1.080045 3.728611 5.552308 15 H 2.696574 1.080708 4.036935 5.612491 5.909800 16 H 4.667137 4.035021 1.079553 2.453480 4.759197 17 S 3.225586 4.279357 3.711940 3.029955 3.436528 18 O 4.253318 5.627449 4.744979 3.290663 3.321028 19 O 2.394725 3.546896 4.046618 3.936981 3.893122 11 12 13 14 15 11 H 0.000000 12 H 2.501370 0.000000 13 H 5.542635 3.730167 0.000000 14 H 6.008254 4.935328 2.109980 0.000000 15 H 4.735049 2.453088 1.801732 3.745505 0.000000 16 H 5.943937 5.613585 3.743738 1.799806 5.115721 17 S 3.852552 3.911014 4.821522 4.428232 4.926520 18 O 4.216542 4.951900 6.182820 5.589202 6.269693 19 O 3.360325 2.765215 4.282507 4.545043 3.936468 16 17 18 19 16 H 0.000000 17 S 4.092539 0.000000 18 O 4.883374 1.418620 0.000000 19 O 4.729951 1.423213 2.590582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825938 0.8880878 0.8325884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4267281154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -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) = -0.340588372723E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-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 0.001489631 -0.000429295 0.001714884 2 6 0.001176828 -0.000414426 0.001574888 3 6 0.002243027 -0.000273111 0.002968667 4 6 0.000083831 -0.000116517 0.000497399 5 6 0.000490474 -0.000243349 0.000653306 6 6 0.003084603 -0.000849203 0.003477043 7 6 -0.000071806 0.000499956 -0.000687469 8 6 -0.000265288 -0.000249346 -0.000630056 9 1 0.000284910 -0.000026431 0.000335088 10 1 -0.000064538 -0.000016766 -0.000054235 11 1 -0.000023217 0.000001163 -0.000008912 12 1 0.000451196 -0.000082492 0.000522425 13 1 -0.000168786 0.000065299 -0.000221403 14 1 -0.000129200 -0.000015466 -0.000173318 15 1 0.000023404 0.000062007 -0.000074483 16 1 -0.000035123 -0.000010762 -0.000091771 17 16 -0.004558831 -0.000448968 -0.004580237 18 8 -0.000913481 0.001464242 0.000070077 19 8 -0.003097634 0.001083466 -0.005291894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291894 RMS 0.001524255 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 = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005226532 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.03187 # 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 1.657178 -0.394488 -0.100219 2 6 0 1.139337 0.897182 0.427936 3 6 0 -0.035342 0.822689 1.317654 4 6 0 -0.521628 -0.358311 1.767553 5 6 0 -0.045832 -1.615246 1.216770 6 6 0 0.909381 -1.616816 0.260712 7 6 0 2.782245 -0.489179 -0.826748 8 6 0 1.718969 2.080852 0.169060 9 1 0 -0.432635 1.772460 1.680176 10 1 0 -1.323907 -0.402605 2.506237 11 1 0 -0.533213 -2.530435 1.546479 12 1 0 1.192414 -2.531335 -0.262548 13 1 0 3.397080 0.357184 -1.095657 14 1 0 2.595329 2.194703 -0.451904 15 1 0 3.164974 -1.426102 -1.205653 16 1 0 1.362349 3.018349 0.568243 17 16 0 -1.418419 0.362899 -0.848301 18 8 0 -2.735249 0.531252 -0.350309 19 8 0 -0.728228 -0.779993 -1.336587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488461 0.000000 3 C 2.521212 1.475473 0.000000 4 C 2.870031 2.475812 1.354122 0.000000 5 C 2.474865 2.887764 2.440044 1.452456 0.000000 6 C 1.477687 2.530026 2.821492 2.429443 1.351474 7 C 1.342605 2.489051 3.776011 4.202750 3.666336 8 C 2.490710 1.343155 2.445373 3.677632 4.227690 9 H 3.497540 2.192103 1.091480 2.134418 3.441063 10 H 3.959867 3.475105 2.138802 1.091451 2.183277 11 H 3.474434 3.974559 3.397598 2.183375 1.088034 12 H 2.192823 3.497758 3.905625 3.432388 2.135616 13 H 2.140833 2.776749 4.221645 4.905730 4.592542 14 H 2.776278 2.139531 3.454590 4.599924 4.927060 15 H 2.135336 3.488476 4.654693 4.855015 4.026560 16 H 3.490161 2.137468 2.708520 4.048401 4.886079 17 S 3.254621 2.907981 2.610684 2.857809 3.171999 18 O 4.495882 3.968878 3.186932 3.190107 3.781026 19 O 2.714292 3.068266 3.177055 3.139457 2.771813 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.786368 2.954192 0.000000 9 H 3.911915 4.662095 2.647258 0.000000 10 H 3.391793 5.289307 4.570454 2.491516 0.000000 11 H 2.137515 4.559736 5.313527 4.306146 2.464547 12 H 1.090988 2.648828 4.662168 4.993758 4.304594 13 H 3.453268 1.080122 2.717830 4.937101 5.986538 14 H 4.228230 2.716370 1.080077 3.727280 5.554909 15 H 2.697091 1.080683 4.034785 5.612628 5.914027 16 H 4.667388 4.032971 1.079549 2.451652 4.761798 17 S 3.250821 4.286267 3.718815 3.058076 3.442071 18 O 4.274444 5.631254 4.744582 3.311419 3.320215 19 O 2.435857 3.559204 4.054649 3.962733 3.906987 11 12 13 14 15 11 H 0.000000 12 H 2.500074 0.000000 13 H 5.546749 3.728024 0.000000 14 H 6.009013 4.933504 2.105635 0.000000 15 H 4.740292 2.449894 1.801688 3.742040 0.000000 16 H 5.944670 5.614097 3.740387 1.799815 5.113639 17 S 3.858749 3.941592 4.821851 4.429764 4.933125 18 O 4.221456 4.981333 6.179911 5.585021 6.274989 19 O 3.378483 2.812405 4.285952 4.547253 3.948623 16 17 18 19 16 H 0.000000 17 S 4.097643 0.000000 18 O 4.880543 1.417879 0.000000 19 O 4.735641 1.421616 2.592343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748061 0.8820709 0.8295272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9646453951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -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) = -0.426622243043E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426702 -0.000385592 0.001613513 2 6 0.001129745 -0.000370172 0.001486108 3 6 0.002011272 -0.000283631 0.002640603 4 6 0.000137076 -0.000130704 0.000474754 5 6 0.000536121 -0.000225908 0.000664129 6 6 0.002792516 -0.000734507 0.003169843 7 6 -0.000075743 0.000424169 -0.000607474 8 6 -0.000252239 -0.000235400 -0.000547526 9 1 0.000256123 -0.000029657 0.000300738 10 1 -0.000051434 -0.000015315 -0.000046095 11 1 -0.000006614 -0.000001953 0.000001852 12 1 0.000404399 -0.000064182 0.000479289 13 1 -0.000155400 0.000052954 -0.000196831 14 1 -0.000118182 -0.000015318 -0.000151841 15 1 0.000015188 0.000054066 -0.000071754 16 1 -0.000038180 -0.000010942 -0.000087014 17 16 -0.004267890 -0.000389311 -0.004276236 18 8 -0.000843871 0.001372112 0.000070205 19 8 -0.002899590 0.000989293 -0.004916262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916262 RMS 0.001410461 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005421099 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.33511 # 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 1.663914 -0.396315 -0.092032 2 6 0 1.144821 0.895121 0.435307 3 6 0 -0.025505 0.821247 1.330446 4 6 0 -0.520874 -0.358869 1.770008 5 6 0 -0.043019 -1.616481 1.220225 6 6 0 0.923124 -1.620197 0.276258 7 6 0 2.782102 -0.487300 -0.829803 8 6 0 1.717798 2.079910 0.166464 9 1 0 -0.418337 1.771171 1.697295 10 1 0 -1.327222 -0.403703 2.504125 11 1 0 -0.533578 -2.531066 1.547187 12 1 0 1.216589 -2.537430 -0.236505 13 1 0 3.389549 0.361506 -1.107659 14 1 0 2.589440 2.194180 -0.461076 15 1 0 3.165817 -1.423269 -1.209999 16 1 0 1.359951 3.017993 0.563152 17 16 0 -1.426299 0.362177 -0.856271 18 8 0 -2.738447 0.536356 -0.350009 19 8 0 -0.739075 -0.776298 -1.354785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.521912 1.475261 0.000000 4 C 2.870870 2.475572 1.353248 0.000000 5 C 2.474761 2.887075 2.440282 1.453339 0.000000 6 C 1.477259 2.530073 2.823448 2.430507 1.350748 7 C 1.342732 2.488430 3.776458 4.205373 3.668648 8 C 2.490264 1.343245 2.445034 3.678403 4.227789 9 H 3.497922 2.191698 1.091444 2.133746 3.441605 10 H 3.960679 3.475333 2.138338 1.091391 2.183668 11 H 3.474647 3.973922 3.397517 2.183633 1.088127 12 H 2.192110 3.498412 3.908817 3.433803 2.134671 13 H 2.140936 2.775661 4.221174 4.908290 4.594997 14 H 2.775510 2.139622 3.454336 4.601071 4.927246 15 H 2.135462 3.488035 4.655776 4.858506 4.029882 16 H 3.489866 2.137572 2.708122 4.049346 4.886555 17 S 3.272429 2.926237 2.637176 2.870025 3.184398 18 O 4.507462 3.978091 3.203927 3.195861 3.790208 19 O 2.741037 3.089843 3.204964 3.160093 2.796619 6 7 8 9 10 6 C 0.000000 7 C 2.441849 0.000000 8 C 3.786074 2.952264 0.000000 9 H 3.914108 4.661516 2.646099 0.000000 10 H 3.392241 5.292316 4.572213 2.491409 0.000000 11 H 2.137036 4.562981 5.313774 4.306398 2.463996 12 H 1.091038 2.646860 4.661913 4.997660 4.305208 13 H 3.453350 1.080124 2.714968 4.935070 5.989862 14 H 4.227262 2.713561 1.080104 3.726155 5.557126 15 H 2.697668 1.080659 4.032825 5.612750 5.917907 16 H 4.667541 4.031119 1.079544 2.450134 4.764061 17 S 3.276007 4.293362 3.725848 3.085766 3.447992 18 O 4.295350 5.635117 4.744199 3.331536 3.319842 19 O 2.476968 3.571808 4.063047 3.988441 3.921215 11 12 13 14 15 11 H 0.000000 12 H 2.498936 0.000000 13 H 5.550325 3.726191 0.000000 14 H 6.009519 4.931865 2.101650 0.000000 15 H 4.744977 2.447148 1.801653 3.738855 0.000000 16 H 5.945237 5.614511 3.737352 1.799821 5.111754 17 S 3.865802 3.971988 4.822405 4.431544 4.939683 18 O 4.227278 5.010325 6.177130 5.580959 6.280131 19 O 3.397482 2.859503 4.289662 4.549887 3.960771 16 17 18 19 16 H 0.000000 17 S 4.102598 0.000000 18 O 4.877423 1.417170 0.000000 19 O 4.741417 1.420183 2.594249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670759 0.8760239 0.8263899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5023339360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -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) = -0.505686354046E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-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 0.001348485 -0.000344250 0.001498305 2 6 0.001066834 -0.000327255 0.001378972 3 6 0.001791821 -0.000282978 0.002331825 4 6 0.000189339 -0.000139687 0.000456211 5 6 0.000582554 -0.000211612 0.000675303 6 6 0.002527976 -0.000636590 0.002879968 7 6 -0.000071338 0.000349649 -0.000520254 8 6 -0.000231574 -0.000220216 -0.000457750 9 1 0.000227111 -0.000031056 0.000266369 10 1 -0.000039122 -0.000014277 -0.000038355 11 1 0.000008211 -0.000004501 0.000012216 12 1 0.000360826 -0.000048929 0.000436419 13 1 -0.000141490 0.000041237 -0.000173065 14 1 -0.000106127 -0.000014554 -0.000130195 15 1 0.000009498 0.000045757 -0.000065419 16 1 -0.000039217 -0.000011421 -0.000079324 17 16 -0.003977717 -0.000324063 -0.003977069 18 8 -0.000776240 0.001271350 0.000068717 19 8 -0.002729829 0.000903396 -0.004562873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562873 RMS 0.001301555 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005631577 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.63834 # 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 1.670808 -0.398088 -0.083759 2 6 0 1.150420 0.893106 0.442729 3 6 0 -0.015966 0.819707 1.342719 4 6 0 -0.519760 -0.359549 1.772588 5 6 0 -0.039714 -1.617733 1.224080 6 6 0 0.936700 -1.623382 0.291629 7 6 0 2.781995 -0.485650 -0.832641 8 6 0 1.716661 2.078968 0.164138 9 1 0 -0.404595 1.769690 1.713755 10 1 0 -1.329997 -0.404823 2.502296 11 1 0 -0.532973 -2.531835 1.548598 12 1 0 1.240241 -2.543121 -0.210764 13 1 0 3.382198 0.365414 -1.119216 14 1 0 2.583763 2.193666 -0.469624 15 1 0 3.166452 -1.420721 -1.214233 16 1 0 1.357332 3.017592 0.558185 17 16 0 -1.434301 0.361540 -0.864346 18 8 0 -2.741665 0.541494 -0.349687 19 8 0 -0.750233 -0.772636 -1.373219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.522513 1.475068 0.000000 4 C 2.871602 2.475313 1.352494 0.000000 5 C 2.474644 2.886389 2.440441 1.454075 0.000000 6 C 1.476880 2.530063 2.825074 2.431418 1.350141 7 C 1.342843 2.487885 3.776868 4.207696 3.670661 8 C 2.489852 1.343321 2.444748 3.679003 4.227757 9 H 3.498231 2.191342 1.091407 2.133163 3.442028 10 H 3.961383 3.475472 2.137935 1.091332 2.183991 11 H 3.474783 3.973284 3.397427 2.183844 1.088209 12 H 2.191503 3.498968 3.911518 3.435008 2.133871 13 H 2.141019 2.774701 4.220785 4.910538 4.597107 14 H 2.774809 2.139700 3.454120 4.601986 4.927274 15 H 2.135579 3.487650 4.656748 4.861619 4.032825 16 H 3.489588 2.137658 2.707793 4.050103 4.886859 17 S 3.290601 2.944791 2.663218 2.882669 3.197486 18 O 4.519232 3.987466 3.220415 3.201998 3.799940 19 O 2.768471 3.112049 3.232804 3.181173 2.822231 6 7 8 9 10 6 C 0.000000 7 C 2.442034 0.000000 8 C 3.785761 2.950554 0.000000 9 H 3.915923 4.661014 2.645127 0.000000 10 H 3.392617 5.294980 4.573656 2.491319 0.000000 11 H 2.136633 4.565762 5.313859 4.306609 2.463528 12 H 1.091080 2.645170 4.661677 5.000960 4.305710 13 H 3.453440 1.080129 2.712430 4.933307 5.992779 14 H 4.226367 2.711054 1.080127 3.725209 5.558954 15 H 2.698237 1.080638 4.031082 5.612862 5.921375 16 H 4.667614 4.029486 1.079539 2.448875 4.765944 17 S 3.301188 4.300684 3.733082 3.112843 3.454341 18 O 4.316057 5.639068 4.743892 3.350844 3.319959 19 O 2.518180 3.584859 4.071938 4.014013 3.935865 11 12 13 14 15 11 H 0.000000 12 H 2.497953 0.000000 13 H 5.553364 3.724626 0.000000 14 H 6.009794 4.930437 2.098088 0.000000 15 H 4.749058 2.444794 1.801626 3.736009 0.000000 16 H 5.945613 5.614848 3.734675 1.799827 5.110088 17 S 3.873798 4.002174 4.823239 4.433659 4.946292 18 O 4.234048 5.038822 6.174535 5.577118 6.285187 19 O 3.417455 2.906527 4.293793 4.553127 3.973123 16 17 18 19 16 H 0.000000 17 S 4.107484 0.000000 18 O 4.874122 1.416495 0.000000 19 O 4.747418 1.418893 2.596221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594058 0.8699449 0.8231638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0392756805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -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) = -0.578152840797E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-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 0.001260590 -0.000305907 0.001376134 2 6 0.000993675 -0.000287461 0.001261651 3 6 0.001586525 -0.000274378 0.002044218 4 6 0.000238536 -0.000145574 0.000442669 5 6 0.000626498 -0.000199920 0.000687484 6 6 0.002287917 -0.000552258 0.002607869 7 6 -0.000058776 0.000280159 -0.000430474 8 6 -0.000203585 -0.000204542 -0.000365940 9 1 0.000198723 -0.000030928 0.000232909 10 1 -0.000027711 -0.000013591 -0.000030766 11 1 0.000021358 -0.000006664 0.000022225 12 1 0.000320825 -0.000036408 0.000394782 13 1 -0.000127399 0.000030616 -0.000150481 14 1 -0.000093384 -0.000013418 -0.000109170 15 1 0.000006212 0.000037652 -0.000056744 16 1 -0.000038400 -0.000011982 -0.000069782 17 16 -0.003696058 -0.000257303 -0.003690123 18 8 -0.000712259 0.001166922 0.000066740 19 8 -0.002583288 0.000824985 -0.004233200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233200 RMS 0.001198936 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005815704 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.94157 # 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 1.677809 -0.399802 -0.075472 2 6 0 1.156079 0.891149 0.450117 3 6 0 -0.006760 0.818090 1.354432 4 6 0 -0.518246 -0.360341 1.775332 5 6 0 -0.035857 -1.619017 1.228380 6 6 0 0.950126 -1.626393 0.306808 7 6 0 2.781970 -0.484243 -0.835195 8 6 0 1.715610 2.078026 0.162147 9 1 0 -0.391534 1.768056 1.729397 10 1 0 -1.332179 -0.405981 2.500805 11 1 0 -0.531337 -2.532745 1.550809 12 1 0 1.263332 -2.548419 -0.185427 13 1 0 3.375103 0.368886 -1.130247 14 1 0 2.578398 2.193173 -0.477425 15 1 0 3.166989 -1.418495 -1.218171 16 1 0 1.354593 3.017124 0.553496 17 16 0 -1.442421 0.361006 -0.872528 18 8 0 -2.744904 0.546633 -0.349339 19 8 0 -0.761784 -0.769002 -1.391921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488287 0.000000 3 C 2.523025 1.474896 0.000000 4 C 2.872226 2.475032 1.351841 0.000000 5 C 2.474503 2.885712 2.440538 1.454689 0.000000 6 C 1.476545 2.530014 2.826419 2.432193 1.349634 7 C 1.342937 2.487418 3.777241 4.209706 3.672356 8 C 2.489482 1.343384 2.444492 3.679417 4.227602 9 H 3.498477 2.191034 1.091369 2.132661 3.442353 10 H 3.961978 3.475528 2.137582 1.091276 2.184256 11 H 3.474847 3.972649 3.397328 2.184014 1.088283 12 H 2.190990 3.499435 3.913781 3.436026 2.133197 13 H 2.141084 2.773874 4.220476 4.912467 4.598862 14 H 2.774193 2.139765 3.453925 4.602668 4.927159 15 H 2.135686 3.487320 4.657605 4.864330 4.035349 16 H 3.489334 2.137725 2.707496 4.050640 4.886986 17 S 3.309072 2.963552 2.688754 2.895790 3.211344 18 O 4.531129 3.996935 3.236350 3.208557 3.810273 19 O 2.796598 3.134869 3.260580 3.202781 2.848767 6 7 8 9 10 6 C 0.000000 7 C 2.442198 0.000000 8 C 3.785447 2.949073 0.000000 9 H 3.917410 4.660591 2.644317 0.000000 10 H 3.392926 5.297286 4.574782 2.491249 0.000000 11 H 2.136292 4.568082 5.313789 4.306777 2.463121 12 H 1.091112 2.643726 4.661476 5.003708 4.306108 13 H 3.453517 1.080135 2.710232 4.931815 5.995287 14 H 4.225563 2.708873 1.080146 3.724418 5.560403 15 H 2.698753 1.080619 4.029570 5.612963 5.924397 16 H 4.667623 4.028081 1.079534 2.447831 4.767432 17 S 3.326389 4.308284 3.740571 3.139135 3.461185 18 O 4.336568 5.643146 4.743730 3.369179 3.320631 19 O 2.559577 3.598503 4.081443 4.039354 3.951007 11 12 13 14 15 11 H 0.000000 12 H 2.497118 0.000000 13 H 5.555880 3.723297 0.000000 14 H 6.009866 4.929236 2.094979 0.000000 15 H 4.752517 2.442785 1.801603 3.733536 0.000000 16 H 5.945789 5.615124 3.732374 1.799831 5.108650 17 S 3.882838 4.032116 4.824419 4.436207 4.953055 18 O 4.241817 5.066771 6.172188 5.573603 6.290237 19 O 3.438539 2.953480 4.298499 4.557149 3.985886 16 17 18 19 16 H 0.000000 17 S 4.112395 0.000000 18 O 4.870762 1.415856 0.000000 19 O 4.753783 1.417729 2.598199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518008 0.8638305 0.8198355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5749705001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -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) = -0.644455625036E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001167435 -0.000270826 0.001252364 2 6 0.000914836 -0.000251749 0.001140708 3 6 0.001396331 -0.000260349 0.001778856 4 6 0.000283031 -0.000149723 0.000434053 5 6 0.000665303 -0.000190341 0.000700295 6 6 0.002069354 -0.000479012 0.002353234 7 6 -0.000039160 0.000218095 -0.000341961 8 6 -0.000169239 -0.000188875 -0.000276300 9 1 0.000171547 -0.000029581 0.000201007 10 1 -0.000017304 -0.000013199 -0.000023255 11 1 0.000032855 -0.000008536 0.000031768 12 1 0.000284430 -0.000026329 0.000354889 13 1 -0.000113368 0.000021381 -0.000129301 14 1 -0.000080261 -0.000012118 -0.000089335 15 1 0.000004995 0.000030166 -0.000046846 16 1 -0.000036007 -0.000012449 -0.000059338 17 16 -0.003427864 -0.000192643 -0.003419883 18 8 -0.000652561 0.001062684 0.000064953 19 8 -0.002454354 0.000753403 -0.003925910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925910 RMS 0.001103304 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005943270 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.24480 # 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 1.684866 -0.401454 -0.067235 2 6 0 1.161745 0.889254 0.457398 3 6 0 0.002078 0.816418 1.365543 4 6 0 -0.516297 -0.361241 1.778278 5 6 0 -0.031399 -1.620346 1.233169 6 6 0 0.963398 -1.629245 0.321765 7 6 0 2.782079 -0.483082 -0.837403 8 6 0 1.714705 2.077081 0.160549 9 1 0 -0.379273 1.766308 1.744070 10 1 0 -1.333715 -0.407195 2.499721 11 1 0 -0.528614 -2.533802 1.553914 12 1 0 1.285816 -2.553336 -0.160602 13 1 0 3.368343 0.371921 -1.140669 14 1 0 2.573454 2.192703 -0.484373 15 1 0 3.167543 -1.416605 -1.221662 16 1 0 1.351842 3.016579 0.549212 17 16 0 -1.450656 0.360589 -0.880819 18 8 0 -2.748165 0.551740 -0.348963 19 8 0 -0.773792 -0.765395 -1.410904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488228 0.000000 3 C 2.523459 1.474741 0.000000 4 C 2.872744 2.474729 1.351274 0.000000 5 C 2.474332 2.885049 2.440587 1.455203 0.000000 6 C 1.476249 2.529936 2.827522 2.432851 1.349207 7 C 1.343017 2.487025 3.777575 4.211403 3.673731 8 C 2.489158 1.343435 2.444253 3.679650 4.227335 9 H 3.498670 2.190773 1.091330 2.132231 3.442595 10 H 3.962465 3.475512 2.137271 1.091221 2.184471 11 H 3.474843 3.972024 3.397218 2.184150 1.088348 12 H 2.190560 3.499820 3.915654 3.436881 2.132634 13 H 2.141136 2.773180 4.220239 4.914082 4.600270 14 H 2.773669 2.139821 3.453741 4.603127 4.926922 15 H 2.135782 3.487041 4.658347 4.866633 4.037442 16 H 3.489106 2.137774 2.707207 4.050952 4.886945 17 S 3.327781 2.982440 2.713735 2.909444 3.226041 18 O 4.543096 4.006436 3.251680 3.215576 3.821246 19 O 2.825403 3.158278 3.288277 3.224985 2.876319 6 7 8 9 10 6 C 0.000000 7 C 2.442327 0.000000 8 C 3.785143 2.947817 0.000000 9 H 3.918609 4.660247 2.643646 0.000000 10 H 3.393173 5.299237 4.575610 2.491201 0.000000 11 H 2.136005 4.569961 5.313585 4.306902 2.462762 12 H 1.091135 2.642501 4.661313 5.005959 4.306412 13 H 3.453569 1.080142 2.708368 4.930584 5.997400 14 H 4.224858 2.707024 1.080159 3.723758 5.561498 15 H 2.699192 1.080604 4.028286 5.613057 5.926966 16 H 4.667580 4.026897 1.079530 2.446962 4.768535 17 S 3.351613 4.316214 3.748373 3.164482 3.468605 18 O 4.356865 5.647391 4.743783 3.386386 3.321931 19 O 2.601194 3.612869 4.091668 4.064360 3.966712 11 12 13 14 15 11 H 0.000000 12 H 2.496419 0.000000 13 H 5.557903 3.722174 0.000000 14 H 6.009767 4.928258 2.092324 0.000000 15 H 4.755369 2.441086 1.801585 3.731440 0.000000 16 H 5.945778 5.615349 3.730441 1.799835 5.107435 17 S 3.893018 4.061767 4.826013 4.439287 4.960076 18 O 4.250638 5.094113 6.170154 5.570523 6.295363 19 O 3.460856 3.000329 4.303928 4.562111 3.999251 16 17 18 19 16 H 0.000000 17 S 4.117434 0.000000 18 O 4.867464 1.415253 0.000000 19 O 4.760641 1.416677 2.600137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442680 0.8576779 0.8163920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1090534563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -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) = -0.705056900500E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-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 0.001072412 -0.000239058 0.001130988 2 6 0.000833977 -0.000220470 0.001021159 3 6 0.001221741 -0.000242849 0.001536432 4 6 0.000321650 -0.000152890 0.000429562 5 6 0.000696906 -0.000182343 0.000712598 6 6 0.001869753 -0.000415009 0.002115541 7 6 -0.000014166 0.000164681 -0.000257739 8 6 -0.000130068 -0.000173502 -0.000192000 9 1 0.000146024 -0.000027328 0.000171149 10 1 -0.000007998 -0.000013043 -0.000015868 11 1 0.000042689 -0.000010135 0.000040642 12 1 0.000251520 -0.000018366 0.000317033 13 1 -0.000099589 0.000013671 -0.000109671 14 1 -0.000067079 -0.000010801 -0.000071079 15 1 0.000005406 0.000023555 -0.000036624 16 1 -0.000032372 -0.000012708 -0.000048747 17 16 -0.003176053 -0.000132882 -0.003168780 18 8 -0.000597165 0.000961496 0.000063661 19 8 -0.002337588 0.000687982 -0.003638255 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638255 RMS 0.001014868 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005996482 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.54801 # 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 1.691937 -0.403042 -0.059107 2 6 0 1.167373 0.887426 0.464510 3 6 0 0.010511 0.814709 1.376013 4 6 0 -0.513890 -0.362246 1.781469 5 6 0 -0.026311 -1.621731 1.238487 6 6 0 0.976502 -1.631949 0.336461 7 6 0 2.782373 -0.482160 -0.839212 8 6 0 1.714006 2.076131 0.159391 9 1 0 -0.367915 1.764482 1.757642 10 1 0 -1.334559 -0.408479 2.499111 11 1 0 -0.524765 -2.535014 1.557997 12 1 0 1.307643 -2.557880 -0.136405 13 1 0 3.361996 0.374531 -1.150398 14 1 0 2.569037 2.192250 -0.490381 15 1 0 3.168225 -1.415049 -1.224585 16 1 0 1.349191 3.015950 0.545435 17 16 0 -1.459006 0.360300 -0.889227 18 8 0 -2.751447 0.556791 -0.348553 19 8 0 -0.786301 -0.761816 -1.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488170 0.000000 3 C 2.523822 1.474603 0.000000 4 C 2.873161 2.474410 1.350782 0.000000 5 C 2.474131 2.884405 2.440596 1.455633 0.000000 6 C 1.475985 2.529837 2.828417 2.433405 1.348847 7 C 1.343084 2.486701 3.777871 4.212801 3.674800 8 C 2.488880 1.343475 2.444023 3.679720 4.226977 9 H 3.498818 2.190554 1.091291 2.131865 3.442768 10 H 3.962851 3.475433 2.136996 1.091168 2.184644 11 H 3.474780 3.971415 3.397099 2.184257 1.088407 12 H 2.190202 3.500130 3.917182 3.437591 2.132167 13 H 2.141176 2.772609 4.220066 4.915401 4.601353 14 H 2.773237 2.139870 3.453563 4.603388 4.926587 15 H 2.135867 3.486810 4.658979 4.868544 4.039121 16 H 3.488904 2.137807 2.706914 4.051056 4.886758 17 S 3.346675 3.001388 2.738117 2.923685 3.241640 18 O 4.555076 4.015911 3.266354 3.223086 3.832886 19 O 2.854851 3.182235 3.315865 3.247835 2.904948 6 7 8 9 10 6 C 0.000000 7 C 2.442415 0.000000 8 C 3.784854 2.946772 0.000000 9 H 3.919561 4.659975 2.643091 0.000000 10 H 3.393367 5.300846 4.576170 2.491172 0.000000 11 H 2.135762 4.571431 5.313271 4.306986 2.462441 12 H 1.091148 2.641473 4.661189 5.007766 4.306635 13 H 3.453591 1.080148 2.706817 4.929594 5.999138 14 H 4.224255 2.705488 1.080169 3.723208 5.562276 15 H 2.699548 1.080591 4.027218 5.613144 5.929095 16 H 4.667497 4.025920 1.079528 2.446236 4.769285 17 S 3.376842 4.324527 3.756553 3.188750 3.476686 18 O 4.376920 5.651843 4.744120 3.402323 3.323929 19 O 2.643021 3.628065 4.102701 4.088927 3.983042 11 12 13 14 15 11 H 0.000000 12 H 2.495845 0.000000 13 H 5.559475 3.721234 0.000000 14 H 6.009533 4.927489 2.090097 0.000000 15 H 4.757652 2.439664 1.801569 3.729704 0.000000 16 H 5.945603 5.615533 3.728851 1.799839 5.106429 17 S 3.904427 4.091071 4.828092 4.443000 4.967454 18 O 4.260552 5.120781 6.168497 5.567979 6.300643 19 O 3.484498 3.047007 4.310211 4.568148 4.013383 16 17 18 19 16 H 0.000000 17 S 4.122706 0.000000 18 O 4.864351 1.414688 0.000000 19 O 4.768105 1.415728 2.602000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368178 0.8514868 0.8128219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6413756045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -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) = -0.760423150354E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000978118 -0.000210494 0.001014839 2 6 0.000753966 -0.000193522 0.000906652 3 6 0.001063046 -0.000223433 0.001317419 4 6 0.000353640 -0.000155305 0.000427941 5 6 0.000719841 -0.000175375 0.000722798 6 6 0.001687068 -0.000358885 0.001894349 7 6 0.000014240 0.000120219 -0.000180098 8 6 -0.000087997 -0.000158572 -0.000115240 9 1 0.000122504 -0.000024498 0.000143702 10 1 0.000000149 -0.000013054 -0.000008729 11 1 0.000050840 -0.000011431 0.000048587 12 1 0.000221917 -0.000012270 0.000281394 13 1 -0.000086233 0.000007505 -0.000091707 14 1 -0.000054182 -0.000009551 -0.000054643 15 1 0.000006968 0.000017934 -0.000026750 16 1 -0.000027860 -0.000012703 -0.000038563 17 16 -0.002942065 -0.000079880 -0.002937805 18 8 -0.000545763 0.000865342 0.000062891 19 8 -0.002228197 0.000627974 -0.003367038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367038 RMS 0.000933491 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005964812 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.85123 # 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 1.698978 -0.404564 -0.051138 2 6 0 1.172923 0.885669 0.471402 3 6 0 0.018513 0.812979 1.385813 4 6 0 -0.511009 -0.363354 1.784940 5 6 0 -0.020577 -1.623179 1.244357 6 6 0 0.989414 -1.634509 0.350847 7 6 0 2.782899 -0.481462 -0.840585 8 6 0 1.713574 2.075175 0.158704 9 1 0 -0.357541 1.762615 1.770008 10 1 0 -1.334678 -0.409847 2.499042 11 1 0 -0.519770 -2.536384 1.563116 12 1 0 1.328758 -2.562060 -0.112955 13 1 0 3.356138 0.376742 -1.159356 14 1 0 2.565244 2.191805 -0.495384 15 1 0 3.169134 -1.413809 -1.226855 16 1 0 1.346750 3.015238 0.542240 17 16 0 -1.467475 0.360142 -0.897761 18 8 0 -2.754749 0.561761 -0.348102 19 8 0 -0.799329 -0.758271 -1.449666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488113 0.000000 3 C 2.524123 1.474480 0.000000 4 C 2.873486 2.474079 1.350354 0.000000 5 C 2.473904 2.883785 2.440574 1.455991 0.000000 6 C 1.475751 2.529725 2.829134 2.433871 1.348544 7 C 1.343140 2.486439 3.778128 4.213925 3.675593 8 C 2.488644 1.343506 2.443801 3.679651 4.226552 9 H 3.498929 2.190373 1.091252 2.131553 3.442884 10 H 3.963145 3.475305 2.136752 1.091116 2.184781 11 H 3.474668 3.970830 3.396972 2.184340 1.088459 12 H 2.189903 3.500370 3.918410 3.438176 2.131783 13 H 2.141206 2.772148 4.219943 4.916446 4.602143 14 H 2.772887 2.139913 3.453390 4.603482 4.926182 15 H 2.135941 3.486622 4.659509 4.870094 4.040419 16 H 3.488725 2.137826 2.706616 4.050982 4.886457 17 S 3.365705 3.020345 2.761870 2.938564 3.258181 18 O 4.567019 4.025309 3.280328 3.231111 3.845203 19 O 2.884880 3.206684 3.343297 3.271355 2.934669 6 7 8 9 10 6 C 0.000000 7 C 2.442462 0.000000 8 C 3.784585 2.945917 0.000000 9 H 3.920301 4.659768 2.642633 0.000000 10 H 3.393515 5.302139 4.576500 2.491160 0.000000 11 H 2.135558 4.572538 5.312878 4.307030 2.462152 12 H 1.091154 2.640618 4.661098 5.009188 4.306790 13 H 3.453582 1.080153 2.705545 4.928816 6.000529 14 H 4.223746 2.704235 1.080175 3.722752 5.562784 15 H 2.699821 1.080580 4.026343 5.613225 5.930815 16 H 4.667383 4.025125 1.079526 2.445626 4.769731 17 S 3.402051 4.333272 3.765173 3.211833 3.485511 18 O 4.396691 5.656536 4.744805 3.416876 3.326688 19 O 2.685003 3.644169 4.114602 4.112948 4.000037 11 12 13 14 15 11 H 0.000000 12 H 2.495381 0.000000 13 H 5.560649 3.720455 0.000000 14 H 6.009201 4.926904 2.088259 0.000000 15 H 4.759425 2.438491 1.801554 3.728295 0.000000 16 H 5.945299 5.615680 3.727564 1.799843 5.105608 17 S 3.917131 4.119964 4.830729 4.447439 4.975273 18 O 4.271579 5.146706 6.167277 5.566063 6.306146 19 O 3.509514 3.093413 4.317457 4.575364 4.028408 16 17 18 19 16 H 0.000000 17 S 4.128316 0.000000 18 O 4.861537 1.414161 0.000000 19 O 4.776266 1.414873 2.603766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294627 0.8452594 0.8091157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1720398408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -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) = -0.811007618364E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000886584 -0.000184942 0.000905768 2 6 0.000676989 -0.000170525 0.000799700 3 6 0.000920393 -0.000203353 0.001122062 4 6 0.000378626 -0.000156833 0.000427716 5 6 0.000733234 -0.000168889 0.000729125 6 6 0.001519681 -0.000309664 0.001689426 7 6 0.000044030 0.000084357 -0.000110650 8 6 -0.000045131 -0.000144168 -0.000047377 9 1 0.000101268 -0.000021416 0.000118934 10 1 0.000007114 -0.000013154 -0.000001991 11 1 0.000057313 -0.000012375 0.000055349 12 1 0.000195415 -0.000007775 0.000248131 13 1 -0.000073483 0.000002788 -0.000075502 14 1 -0.000041913 -0.000008409 -0.000040163 15 1 0.000009232 0.000013325 -0.000017666 16 1 -0.000022835 -0.000012426 -0.000029140 17 16 -0.002726325 -0.000034535 -0.002726927 18 8 -0.000497916 0.000775447 0.000062498 19 8 -0.002122275 0.000572545 -0.003109295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109295 RMS 0.000858809 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005852071 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 5.15443 # 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 1.705956 -0.406018 -0.043371 2 6 0 1.178366 0.883982 0.478040 3 6 0 0.026066 0.811242 1.394927 4 6 0 -0.507650 -0.364566 1.788723 5 6 0 -0.014204 -1.624694 1.250792 6 6 0 1.002104 -1.636933 0.364874 7 6 0 2.783699 -0.480964 -0.841493 8 6 0 1.713459 2.074212 0.158510 9 1 0 -0.348202 1.760736 1.781102 10 1 0 -1.334049 -0.411310 2.499570 11 1 0 -0.513638 -2.537911 1.569301 12 1 0 1.349110 -2.565890 -0.090362 13 1 0 3.350835 0.378587 -1.167481 14 1 0 2.562157 2.191357 -0.499344 15 1 0 3.170356 -1.412854 -1.228419 16 1 0 1.344617 3.014448 0.539678 17 16 0 -1.476064 0.360116 -0.906431 18 8 0 -2.758066 0.566635 -0.347605 19 8 0 -0.812875 -0.754771 -1.469363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488059 0.000000 3 C 2.524372 1.474370 0.000000 4 C 2.873732 2.473744 1.349982 0.000000 5 C 2.473657 2.883197 2.440529 1.456291 0.000000 6 C 1.475541 2.529602 2.829703 2.434260 1.348288 7 C 1.343185 2.486230 3.778347 4.214803 3.676144 8 C 2.488444 1.343529 2.443586 3.679478 4.226086 9 H 3.499012 2.190223 1.091214 2.131289 3.442953 10 H 3.963357 3.475139 2.136535 1.091065 2.184889 11 H 3.474518 3.970274 3.396838 2.184401 1.088507 12 H 2.189656 3.500550 3.919381 3.438655 2.131471 13 H 2.141228 2.771784 4.219860 4.917248 4.602681 14 H 2.772607 2.139950 3.453221 4.603445 4.925734 15 H 2.136007 3.486472 4.659947 4.871323 4.041384 16 H 3.488567 2.137832 2.706316 4.050771 4.886074 17 S 3.384831 3.039275 2.784988 2.954123 3.275686 18 O 4.578875 4.034587 3.293576 3.239661 3.858182 19 O 2.915405 3.231552 3.370516 3.295535 2.965448 6 7 8 9 10 6 C 0.000000 7 C 2.442471 0.000000 8 C 3.784337 2.945224 0.000000 9 H 3.920865 4.659617 2.642256 0.000000 10 H 3.393624 5.303150 4.576645 2.491159 0.000000 11 H 2.135387 4.573334 5.312435 4.307040 2.461891 12 H 1.091153 2.639916 4.661033 5.010283 4.306890 13 H 3.453545 1.080157 2.704515 4.928220 6.001611 14 H 4.223321 2.703229 1.080178 3.722372 5.563073 15 H 2.700021 1.080572 4.025637 5.613301 5.932171 16 H 4.667249 4.024487 1.079526 2.445110 4.769931 17 S 3.427206 4.342489 3.774292 3.233673 3.495155 18 O 4.416131 5.661497 4.745890 3.429973 3.330255 19 O 2.727047 3.661220 4.127406 4.136330 4.017713 11 12 13 14 15 11 H 0.000000 12 H 2.495014 0.000000 13 H 5.561482 3.719816 0.000000 14 H 6.008808 4.926474 2.086757 0.000000 15 H 4.760756 2.437540 1.801540 3.727170 0.000000 16 H 5.944907 5.615794 3.726535 1.799847 5.104948 17 S 3.931167 4.148384 4.833988 4.452683 4.983605 18 O 4.283712 5.171825 6.166541 5.564847 6.311925 19 O 3.535903 3.139422 4.325750 4.583824 4.044411 16 17 18 19 16 H 0.000000 17 S 4.134362 0.000000 18 O 4.859122 1.413671 0.000000 19 O 4.785188 1.414103 2.605422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222165 0.8390016 0.8052663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7013937015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -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) = -0.857237929637E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799346 -0.000162184 0.000804946 2 6 0.000604683 -0.000150949 0.000701892 3 6 0.000793772 -0.000183604 0.000950312 4 6 0.000396598 -0.000157156 0.000427446 5 6 0.000736787 -0.000162376 0.000729983 6 6 0.001366372 -0.000266571 0.001500665 7 6 0.000073297 0.000056289 -0.000050393 8 6 -0.000003530 -0.000130356 0.000010934 9 1 0.000082520 -0.000018383 0.000097029 10 1 0.000012914 -0.000013264 0.000004184 11 1 0.000062127 -0.000012912 0.000060697 12 1 0.000171790 -0.000004615 0.000217381 13 1 -0.000061509 -0.000000617 -0.000061106 14 1 -0.000030608 -0.000007381 -0.000027676 15 1 0.000011793 0.000009671 -0.000009671 16 1 -0.000017630 -0.000011904 -0.000020697 17 16 -0.002528531 0.000003078 -0.002535372 18 8 -0.000453162 0.000692444 0.000062194 19 8 -0.002017028 0.000520791 -0.002862748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862748 RMS 0.000790329 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005671108 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.45763 # 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 1.712839 -0.407404 -0.035839 2 6 0 1.183680 0.882366 0.484401 3 6 0 0.033167 0.809508 1.403362 4 6 0 -0.503819 -0.365877 1.792839 5 6 0 -0.007216 -1.626277 1.257780 6 6 0 1.014543 -1.639223 0.378497 7 6 0 2.784803 -0.480642 -0.841925 8 6 0 1.713704 2.073242 0.158816 9 1 0 -0.339910 1.758872 1.790904 10 1 0 -1.332668 -0.412875 2.500734 11 1 0 -0.506409 -2.539587 1.576543 12 1 0 1.368657 -2.569383 -0.068725 13 1 0 3.346142 0.380106 -1.174729 14 1 0 2.559832 2.190897 -0.502251 15 1 0 3.171955 -1.412149 -1.229256 16 1 0 1.342877 3.013590 0.537778 17 16 0 -1.484779 0.360221 -0.915253 18 8 0 -2.761392 0.571397 -0.347057 19 8 0 -0.826913 -0.751328 -1.489182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488007 0.000000 3 C 2.524574 1.474272 0.000000 4 C 2.873911 2.473414 1.349658 0.000000 5 C 2.473396 2.882644 2.440466 1.456541 0.000000 6 C 1.475354 2.529473 2.830147 2.434584 1.348072 7 C 1.343222 2.486066 3.778532 4.215471 3.676495 8 C 2.488272 1.343547 2.443384 3.679232 4.225604 9 H 3.499074 2.190100 1.091177 2.131063 3.442984 10 H 3.963502 3.474947 2.136340 1.091015 2.184972 11 H 3.474340 3.969753 3.396700 2.184446 1.088549 12 H 2.189450 3.500676 3.920137 3.439044 2.131218 13 H 2.141244 2.771502 4.219804 4.917841 4.603009 14 H 2.772383 2.139984 3.453061 4.603313 4.925268 15 H 2.136066 3.486353 4.660304 4.872275 4.042070 16 H 3.488425 2.137828 2.706022 4.050465 4.885644 17 S 3.404023 3.058160 2.807489 2.970398 3.294152 18 O 4.590604 4.043713 3.306089 3.248734 3.871790 19 O 2.946324 3.256758 3.397464 3.320335 2.997205 6 7 8 9 10 6 C 0.000000 7 C 2.442450 0.000000 8 C 3.784110 2.944666 0.000000 9 H 3.921286 4.659511 2.641944 0.000000 10 H 3.393703 5.303916 4.576651 2.491167 0.000000 11 H 2.135244 4.573874 5.311972 4.307020 2.461654 12 H 1.091147 2.639346 4.660987 5.011108 4.306948 13 H 3.453485 1.080161 2.703684 4.927774 6.002426 14 H 4.222968 2.702427 1.080178 3.722057 5.563192 15 H 2.700159 1.080564 4.025071 5.613371 5.933212 16 H 4.667102 4.023976 1.079526 2.444670 4.769947 17 S 3.452271 4.352213 3.783961 3.254264 3.505679 18 O 4.435195 5.666741 4.747412 3.441591 3.334660 19 O 2.769033 3.679226 4.141114 4.158995 4.036059 11 12 13 14 15 11 H 0.000000 12 H 2.494728 0.000000 13 H 5.562038 3.719298 0.000000 14 H 6.008386 4.926165 2.085539 0.000000 15 H 4.761721 2.436782 1.801526 3.726282 0.000000 16 H 5.944465 5.615878 3.725719 1.799850 5.104420 17 S 3.946536 4.176276 4.837926 4.458792 4.992501 18 O 4.296907 5.196082 6.166329 5.564377 6.318017 19 O 3.563603 3.184894 4.335137 4.593557 4.061428 16 17 18 19 16 H 0.000000 17 S 4.140930 0.000000 18 O 4.857186 1.413217 0.000000 19 O 4.794910 1.413409 2.606964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150936 0.8327221 0.8012693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2299819074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 -0.000038 -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) = -0.899508352308E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-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 0.000717597 -0.000141996 0.000712974 2 6 0.000538231 -0.000134214 0.000614121 3 6 0.000682970 -0.000164937 0.000801773 4 6 0.000407811 -0.000155911 0.000425873 5 6 0.000730778 -0.000155436 0.000724135 6 6 0.001226154 -0.000228993 0.001328061 7 6 0.000100397 0.000035032 0.000000229 8 6 0.000034960 -0.000117217 0.000059550 9 1 0.000066367 -0.000015636 0.000078061 10 1 0.000017590 -0.000013313 0.000009641 11 1 0.000065342 -0.000013016 0.000064478 12 1 0.000150804 -0.000002512 0.000189259 13 1 -0.000050473 -0.000002912 -0.000048536 14 1 -0.000020531 -0.000006464 -0.000017136 15 1 0.000014321 0.000006869 -0.000002909 16 1 -0.000012542 -0.000011189 -0.000013327 17 16 -0.002347883 0.000033474 -0.002361888 18 8 -0.000411121 0.000616497 0.000061671 19 8 -0.001910772 0.000471875 -0.002626031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626031 RMS 0.000727511 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005446063 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.76084 # 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 1.719606 -0.408722 -0.028565 2 6 0 1.188856 0.880818 0.490479 3 6 0 0.039831 0.807786 1.411145 4 6 0 -0.499531 -0.367283 1.797300 5 6 0 0.000345 -1.627922 1.265294 6 6 0 1.026706 -1.641385 0.391676 7 6 0 2.786231 -0.480466 -0.841886 8 6 0 1.714335 2.072269 0.159617 9 1 0 -0.332638 1.757040 1.799442 10 1 0 -1.330544 -0.414543 2.502560 11 1 0 -0.498152 -2.541399 1.584796 12 1 0 1.387372 -2.572556 -0.048117 13 1 0 3.342096 0.381344 -1.181080 14 1 0 2.558297 2.190421 -0.504124 15 1 0 3.173972 -1.411654 -1.229378 16 1 0 1.341592 3.012674 0.536550 17 16 0 -1.493628 0.360449 -0.924245 18 8 0 -2.764720 0.576037 -0.346455 19 8 0 -0.841403 -0.747962 -1.509036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487957 0.000000 3 C 2.524738 1.474184 0.000000 4 C 2.874034 2.473093 1.349376 0.000000 5 C 2.473131 2.882131 2.440391 1.456749 0.000000 6 C 1.475185 2.529341 2.830491 2.434854 1.347889 7 C 1.343253 2.485940 3.778684 4.215964 3.676687 8 C 2.488123 1.343559 2.443195 3.678943 4.225127 9 H 3.499119 2.189998 1.091141 2.130869 3.442987 10 H 3.963589 3.474738 2.136165 1.090966 2.185036 11 H 3.474147 3.969270 3.396561 2.184477 1.088587 12 H 2.189278 3.500756 3.920718 3.439360 2.131015 13 H 2.141254 2.771286 4.219767 4.918261 4.603172 14 H 2.772202 2.140014 3.452912 4.603120 4.924805 15 H 2.136119 3.486262 4.660592 4.872999 4.042532 16 H 3.488295 2.137817 2.705740 4.050103 4.885197 17 S 3.423264 3.077004 2.829426 2.987412 3.313557 18 O 4.602171 4.052668 3.317886 3.258315 3.885969 19 O 2.977523 3.282216 3.424088 3.345691 3.029814 6 7 8 9 10 6 C 0.000000 7 C 2.442404 0.000000 8 C 3.783901 2.944218 0.000000 9 H 3.921595 4.659441 2.641684 0.000000 10 H 3.393759 5.304479 4.576560 2.491177 0.000000 11 H 2.135123 4.574211 5.311513 4.306976 2.461440 12 H 1.091136 2.638886 4.660950 5.011717 4.306976 13 H 3.453408 1.080164 2.703017 4.927445 6.003016 14 H 4.222673 2.701791 1.080177 3.721792 5.563188 15 H 2.700249 1.080558 4.024620 5.613438 5.933992 16 H 4.666949 4.023568 1.079527 2.444291 4.769834 17 S 3.477222 4.362467 3.794220 3.273657 3.517130 18 O 4.453842 5.672275 4.749394 3.451762 3.339909 19 O 2.810825 3.698158 4.155707 4.180897 4.055037 11 12 13 14 15 11 H 0.000000 12 H 2.494509 0.000000 13 H 5.562374 3.718882 0.000000 14 H 6.007961 4.925948 2.084555 0.000000 15 H 4.762394 2.436188 1.801511 3.725586 0.000000 16 H 5.944006 5.615936 3.725073 1.799854 5.103999 17 S 3.963204 4.203604 4.842585 4.465803 5.001994 18 O 4.311088 5.219436 6.166661 5.564674 6.324439 19 O 3.592497 3.229685 4.345636 4.604552 4.079452 16 17 18 19 16 H 0.000000 17 S 4.148095 0.000000 18 O 4.855789 1.412797 0.000000 19 O 4.805442 1.412782 2.608394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081069 0.8264317 0.7971227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7584730516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -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) = -0.938176347461E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642221 -0.000124137 0.000630089 2 6 0.000478362 -0.000119744 0.000536728 3 6 0.000587516 -0.000147835 0.000675586 4 6 0.000412764 -0.000152837 0.000422082 5 6 0.000715908 -0.000147802 0.000710895 6 6 0.001098235 -0.000196379 0.001171503 7 6 0.000124016 0.000019502 0.000041258 8 6 0.000068924 -0.000104852 0.000098773 9 1 0.000052829 -0.000013335 0.000062032 10 1 0.000021224 -0.000013245 0.000014288 11 1 0.000067058 -0.000012699 0.000066626 12 1 0.000132235 -0.000001215 0.000163843 13 1 -0.000040515 -0.000004309 -0.000037746 14 1 -0.000011887 -0.000005649 -0.000008473 15 1 0.000016563 0.000004802 0.000002575 16 1 -0.000007799 -0.000010341 -0.000007048 17 16 -0.002183359 0.000057607 -0.002204874 18 8 -0.000371467 0.000547458 0.000060626 19 8 -0.001802829 0.000425008 -0.002398763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398763 RMS 0.000669830 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005204204 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.06404 # 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 1.726244 -0.409973 -0.021558 2 6 0 1.193895 0.879338 0.496283 3 6 0 0.046090 0.806082 1.418324 4 6 0 -0.494809 -0.368775 1.802108 5 6 0 0.008423 -1.629620 1.273286 6 6 0 1.038571 -1.643423 0.404384 7 6 0 2.787992 -0.480407 -0.841392 8 6 0 1.715366 2.071295 0.160898 9 1 0 -0.326318 1.755249 1.806797 10 1 0 -1.327703 -0.416312 2.505050 11 1 0 -0.488964 -2.543327 1.593977 12 1 0 1.405242 -2.575432 -0.028585 13 1 0 3.338714 0.382345 -1.186537 14 1 0 2.557548 2.189927 -0.505011 15 1 0 3.176424 -1.411327 -1.228821 16 1 0 1.340801 3.011714 0.535990 17 16 0 -1.502619 0.360796 -0.933429 18 8 0 -2.768041 0.580549 -0.345799 19 8 0 -0.856291 -0.744696 -1.528829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487910 0.000000 3 C 2.524870 1.474104 0.000000 4 C 2.874114 2.472789 1.349129 0.000000 5 C 2.472867 2.881657 2.440307 1.456923 0.000000 6 C 1.475033 2.529208 2.830754 2.435080 1.347734 7 C 1.343278 2.485845 3.778809 4.216317 3.676759 8 C 2.487990 1.343568 2.443024 3.678638 4.224669 9 H 3.499154 2.189912 1.091108 2.130701 3.442967 10 H 3.963633 3.474523 2.136008 1.090918 2.185084 11 H 3.473946 3.968826 3.396421 2.184498 1.088621 12 H 2.189133 3.500798 3.921157 3.439617 2.130853 13 H 2.141261 2.771124 4.219742 4.918543 4.603213 14 H 2.772052 2.140042 3.452776 4.602893 4.924360 15 H 2.136168 3.486194 4.660822 4.873539 4.042823 16 H 3.488176 2.137800 2.705477 4.049719 4.884754 17 S 3.442550 3.095828 2.850881 3.005182 3.333856 18 O 4.613552 4.061443 3.329013 3.268379 3.900645 19 O 3.008886 3.307844 3.450350 3.371517 3.063115 6 7 8 9 10 6 C 0.000000 7 C 2.442343 0.000000 8 C 3.783711 2.943857 0.000000 9 H 3.921818 4.659397 2.641466 0.000000 10 H 3.393796 5.304878 4.576407 2.491186 0.000000 11 H 2.135022 4.574396 5.311075 4.306913 2.461246 12 H 1.091123 2.638519 4.660917 5.012157 4.306982 13 H 3.453320 1.080167 2.702478 4.927207 6.003425 14 H 4.222424 2.701285 1.080175 3.721569 5.563104 15 H 2.700304 1.080552 4.024259 5.613499 5.934560 16 H 4.666794 4.023239 1.079529 2.443960 4.769641 17 S 3.502040 4.373264 3.805100 3.291963 3.529537 18 O 4.472038 5.678093 4.751842 3.460578 3.345990 19 O 2.852285 3.717959 4.171139 4.202023 4.074586 11 12 13 14 15 11 H 0.000000 12 H 2.494344 0.000000 13 H 5.562547 3.718549 0.000000 14 H 6.007552 4.925793 2.083759 0.000000 15 H 4.762843 2.435732 1.801495 3.725042 0.000000 16 H 5.943556 5.615968 3.724559 1.799858 5.103661 17 S 3.981106 4.230347 4.847992 4.473725 5.012097 18 O 4.326144 5.241863 6.167542 5.565729 6.331189 19 O 3.622419 3.273662 4.357230 4.616764 4.098438 16 17 18 19 16 H 0.000000 17 S 4.155911 0.000000 18 O 4.854967 1.412407 0.000000 19 O 4.816774 1.412215 2.609716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012672 0.8201423 0.7928266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2875738789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -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) = -0.973562821810E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573721 -0.000108366 0.000556205 2 6 0.000425434 -0.000107045 0.000469606 3 6 0.000506725 -0.000132535 0.000570511 4 6 0.000412108 -0.000147857 0.000415518 5 6 0.000693240 -0.000139368 0.000690197 6 6 0.000981955 -0.000168190 0.001030722 7 6 0.000143276 0.000008654 0.000073166 8 6 0.000097415 -0.000093350 0.000129205 9 1 0.000041818 -0.000011540 0.000048846 10 1 0.000023905 -0.000013023 0.000018059 11 1 0.000067394 -0.000012007 0.000067175 12 1 0.000115851 -0.000000492 0.000141150 13 1 -0.000031733 -0.000005014 -0.000028658 14 1 -0.000004758 -0.000004923 -0.000001540 15 1 0.000018350 0.000003335 0.000006818 16 1 -0.000003575 -0.000009420 -0.000001841 17 16 -0.002033697 0.000076498 -0.002062607 18 8 -0.000333993 0.000484973 0.000058823 19 8 -0.001693437 0.000379670 -0.002181357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181357 RMS 0.000616816 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971683 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.36725 # 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 1.732750 -0.411157 -0.014818 2 6 0 1.198809 0.877921 0.501835 3 6 0 0.051995 0.804399 1.424971 4 6 0 -0.489679 -0.370340 1.807254 5 6 0 0.016949 -1.631358 1.281694 6 6 0 1.050127 -1.645343 0.416605 7 6 0 2.790080 -0.480438 -0.840473 8 6 0 1.716795 2.070325 0.162636 9 1 0 -0.320843 1.753504 1.813094 10 1 0 -1.324181 -0.418174 2.508193 11 1 0 -0.478964 -2.545345 1.603968 12 1 0 1.422272 -2.578031 -0.010148 13 1 0 3.335993 0.383151 -1.191127 14 1 0 2.557552 2.189419 -0.504984 15 1 0 3.179304 -1.411128 -1.227642 16 1 0 1.340525 3.010723 0.536076 17 16 0 -1.511764 0.361254 -0.942828 18 8 0 -2.771347 0.584925 -0.345091 19 8 0 -0.871520 -0.741554 -1.548468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487866 0.000000 3 C 2.524977 1.474031 0.000000 4 C 2.874161 2.472502 1.348912 0.000000 5 C 2.472611 2.881224 2.440219 1.457069 0.000000 6 C 1.474895 2.529077 2.830955 2.435270 1.347602 7 C 1.343299 2.485774 3.778909 4.216563 3.676746 8 C 2.487870 1.343575 2.442871 3.678335 4.224242 9 H 3.499181 2.189837 1.091076 2.130553 3.442932 10 H 3.963643 3.474308 2.135864 1.090870 2.185120 11 H 3.473745 3.968421 3.396284 2.184510 1.088652 12 H 2.189009 3.500810 3.921487 3.439827 2.130722 13 H 2.141265 2.771006 4.219723 4.918720 4.603166 14 H 2.771923 2.140068 3.452654 4.602655 4.923943 15 H 2.136212 3.486143 4.661006 4.873938 4.042988 16 H 3.488064 2.137779 2.705237 4.049336 4.884333 17 S 3.461891 3.114675 2.871967 3.023713 3.354991 18 O 4.624732 4.070045 3.339543 3.278891 3.915729 19 O 3.040307 3.333572 3.476233 3.397716 3.096925 6 7 8 9 10 6 C 0.000000 7 C 2.442271 0.000000 8 C 3.783535 2.943562 0.000000 9 H 3.921977 4.659373 2.641279 0.000000 10 H 3.393822 5.305147 4.576221 2.491191 0.000000 11 H 2.134937 4.574471 5.310669 4.306836 2.461071 12 H 1.091108 2.638226 4.660881 5.012470 4.306975 13 H 3.453226 1.080169 2.702042 4.927034 6.003692 14 H 4.222210 2.700881 1.080172 3.721379 5.562969 15 H 2.700333 1.080546 4.023968 5.613555 5.934964 16 H 4.666642 4.022972 1.079530 2.443668 4.769406 17 S 3.526723 4.384608 3.816617 3.309344 3.542915 18 O 4.489759 5.684178 4.754747 3.468185 3.352868 19 O 2.893280 3.738550 4.187352 4.222400 4.094628 11 12 13 14 15 11 H 0.000000 12 H 2.494221 0.000000 13 H 5.562602 3.718284 0.000000 14 H 6.007170 4.925678 2.083115 0.000000 15 H 4.763128 2.435388 1.801477 3.724614 0.000000 16 H 5.943132 5.615978 3.724146 1.799861 5.103388 17 S 4.000145 4.256507 4.854161 4.482547 5.022805 18 O 4.341940 5.263356 6.168962 5.567506 6.338246 19 O 3.653165 3.316708 4.369876 4.630119 4.118304 16 17 18 19 16 H 0.000000 17 S 4.164420 0.000000 18 O 4.854733 1.412044 0.000000 19 O 4.828877 1.411700 2.610940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945820 0.8138655 0.7883830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8179530182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 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) = -0.100595516805E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512322 -0.000094449 0.000491032 2 6 0.000379478 -0.000095721 0.000412362 3 6 0.000439620 -0.000119040 0.000484867 4 6 0.000406613 -0.000141097 0.000406061 5 6 0.000664086 -0.000130161 0.000662578 6 6 0.000876644 -0.000143908 0.000905152 7 6 0.000157696 0.000001527 0.000096727 8 6 0.000119981 -0.000082755 0.000151632 9 1 0.000033163 -0.000010222 0.000038343 10 1 0.000025743 -0.000012638 0.000020956 11 1 0.000066507 -0.000011027 0.000066259 12 1 0.000101437 -0.000000151 0.000121127 13 1 -0.000024163 -0.000005214 -0.000021138 14 1 0.000000855 -0.000004281 0.000003800 15 1 0.000019588 0.000002346 0.000009901 16 1 0.000000040 -0.000008477 0.000002383 17 16 -0.001897586 0.000091114 -0.001933355 18 8 -0.000298554 0.000428589 0.000056104 19 8 -0.001583471 0.000335567 -0.001974790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974790 RMS 0.000568077 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773528 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.67047 # 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 1.739126 -0.412277 -0.008333 2 6 0 1.203619 0.876565 0.507171 3 6 0 0.057611 0.802740 1.431176 4 6 0 -0.484175 -0.371967 1.812725 5 6 0 0.025849 -1.633120 1.290444 6 6 0 1.061367 -1.647149 0.428334 7 6 0 2.792483 -0.480532 -0.839166 8 6 0 1.718608 2.069365 0.164800 9 1 0 -0.316076 1.751803 1.818499 10 1 0 -1.320024 -0.420116 2.511962 11 1 0 -0.468289 -2.547424 1.614631 12 1 0 1.438479 -2.580378 0.007201 13 1 0 3.333914 0.383803 -1.194896 14 1 0 2.558250 2.188903 -0.504136 15 1 0 3.182585 -1.411020 -1.225918 16 1 0 1.340760 3.009711 0.536780 17 16 0 -1.521074 0.361816 -0.952469 18 8 0 -2.774628 0.589164 -0.344334 19 8 0 -0.887028 -0.738569 -1.567862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487825 0.000000 3 C 2.525063 1.473964 0.000000 4 C 2.874186 2.472237 1.348721 0.000000 5 C 2.472366 2.880829 2.440129 1.457193 0.000000 6 C 1.474769 2.528948 2.831108 2.435432 1.347489 7 C 1.343318 2.485723 3.778990 4.216728 3.676677 8 C 2.487759 1.343579 2.442736 3.678045 4.223850 9 H 3.499201 2.189771 1.091046 2.130420 3.442885 10 H 3.963628 3.474096 2.135733 1.090823 2.185146 11 H 3.473549 3.968053 3.396149 2.184516 1.088679 12 H 2.188902 3.500797 3.921733 3.440000 2.130618 13 H 2.141267 2.770921 4.219707 4.918819 4.603063 14 H 2.771809 2.140093 3.452546 4.602418 4.923559 15 H 2.136253 3.486108 4.661153 4.874230 4.043067 16 H 3.487957 2.137755 2.705020 4.048971 4.883941 17 S 3.481309 3.133603 2.892823 3.043007 3.376891 18 O 4.635705 4.078494 3.349573 3.289810 3.931122 19 O 3.071690 3.359349 3.501744 3.424187 3.131051 6 7 8 9 10 6 C 0.000000 7 C 2.442194 0.000000 8 C 3.783371 2.943320 0.000000 9 H 3.922089 4.659360 2.641119 0.000000 10 H 3.393838 5.305320 4.576022 2.491191 0.000000 11 H 2.134864 4.574472 5.310299 4.306749 2.460914 12 H 1.091093 2.637994 4.660839 5.012689 4.306960 13 H 3.453131 1.080170 2.701686 4.926906 6.003851 14 H 4.222020 2.700555 1.080168 3.721215 5.562808 15 H 2.700347 1.080539 4.023731 5.613605 5.935245 16 H 4.666494 4.022751 1.079532 2.443408 4.769154 17 S 3.551275 4.396494 3.828780 3.326011 3.557263 18 O 4.506991 5.690504 4.758087 3.474775 3.360498 19 O 2.933693 3.759838 4.204278 4.242096 4.115078 11 12 13 14 15 11 H 0.000000 12 H 2.494130 0.000000 13 H 5.562579 3.718074 0.000000 14 H 6.006822 4.925585 2.082593 0.000000 15 H 4.763299 2.435135 1.801458 3.724273 0.000000 16 H 5.942741 5.615968 3.723810 1.799865 5.103165 17 S 4.020203 4.282105 4.861086 4.492230 5.034096 18 O 4.358317 5.283924 6.170893 5.569946 6.345575 19 O 3.684503 3.358730 4.383511 4.644518 4.138945 16 17 18 19 16 H 0.000000 17 S 4.173644 0.000000 18 O 4.855083 1.411706 0.000000 19 O 4.841711 1.411230 2.612074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880549 0.8076123 0.7837953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3501829161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -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) = -0.103561199671E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457888 -0.000082153 0.000434061 2 6 0.000340217 -0.000085457 0.000364300 3 6 0.000385003 -0.000107191 0.000416669 4 6 0.000397154 -0.000132828 0.000393986 5 6 0.000629847 -0.000120340 0.000629035 6 6 0.000781648 -0.000123022 0.000793969 7 6 0.000167229 -0.000002729 0.000112957 8 6 0.000136657 -0.000073077 0.000167026 9 1 0.000026621 -0.000009292 0.000030296 10 1 0.000026857 -0.000012097 0.000023035 11 1 0.000064564 -0.000009865 0.000064074 12 1 0.000088775 -0.000000043 0.000103634 13 1 -0.000017790 -0.000005062 -0.000015027 14 1 0.000005041 -0.000003708 0.000007727 15 1 0.000020247 0.000001716 0.000011952 16 1 0.000003010 -0.000007555 0.000005700 17 16 -0.001773720 0.000102227 -0.001815494 18 8 -0.000265024 0.000377834 0.000052402 19 8 -0.001474226 0.000292643 -0.001780301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815494 RMS 0.000523294 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630440 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.97369 # 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 1.745382 -0.413333 -0.002082 2 6 0 1.208355 0.875267 0.512334 3 6 0 0.063015 0.801107 1.437043 4 6 0 -0.478328 -0.373638 1.818503 5 6 0 0.035044 -1.634888 1.299455 6 6 0 1.072290 -1.648845 0.439576 7 6 0 2.795175 -0.480666 -0.837514 8 6 0 1.720782 2.068423 0.167353 9 1 0 -0.311856 1.750141 1.823206 10 1 0 -1.315282 -0.422123 2.516321 11 1 0 -0.457084 -2.549536 1.625808 12 1 0 1.453891 -2.582493 0.023488 13 1 0 3.332445 0.384338 -1.197902 14 1 0 2.559565 2.188389 -0.502574 15 1 0 3.186224 -1.410970 -1.223735 16 1 0 1.341491 3.008691 0.538063 17 16 0 -1.530560 0.362473 -0.962377 18 8 0 -2.777875 0.593261 -0.343536 19 8 0 -0.902756 -0.735772 -1.586934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487787 0.000000 3 C 2.525135 1.473903 0.000000 4 C 2.874194 2.471991 1.348551 0.000000 5 C 2.472136 2.880468 2.440038 1.457297 0.000000 6 C 1.474655 2.528823 2.831226 2.435571 1.347392 7 C 1.343334 2.485688 3.779055 4.216836 3.676574 8 C 2.487654 1.343583 2.442619 3.677776 4.223491 9 H 3.499218 2.189711 1.091016 2.130298 3.442830 10 H 3.963597 3.473892 2.135611 1.090776 2.185164 11 H 3.473362 3.967717 3.396019 2.184517 1.088704 12 H 2.188807 3.500765 3.921916 3.440144 2.130534 13 H 2.141268 2.770861 4.219692 4.918863 4.602925 14 H 2.771703 2.140116 3.452452 4.602192 4.923207 15 H 2.136291 3.486083 4.661272 4.874445 4.043088 16 H 3.487855 2.137730 2.704828 4.048632 4.883580 17 S 3.500835 3.152680 2.913606 3.063062 3.399478 18 O 4.646470 4.086818 3.359215 3.301095 3.946718 19 O 3.102960 3.385138 3.526917 3.450838 3.165299 6 7 8 9 10 6 C 0.000000 7 C 2.442117 0.000000 8 C 3.783216 2.943117 0.000000 9 H 3.922168 4.659354 2.640978 0.000000 10 H 3.393849 5.305422 4.575822 2.491185 0.000000 11 H 2.134800 4.574425 5.309965 4.306655 2.460773 12 H 1.091076 2.637810 4.660788 5.012840 4.306940 13 H 3.453037 1.080171 2.701392 4.926808 6.003931 14 H 4.221848 2.700287 1.080163 3.721072 5.562637 15 H 2.700353 1.080533 4.023534 5.613648 5.935435 16 H 4.666349 4.022565 1.079533 2.443174 4.768903 17 S 3.575710 4.408908 3.841586 3.342206 3.572573 18 O 4.523724 5.697037 4.761830 3.480575 3.368823 19 O 2.973424 3.781720 4.221846 4.261218 4.135850 11 12 13 14 15 11 H 0.000000 12 H 2.494061 0.000000 13 H 5.562506 3.717908 0.000000 14 H 6.006505 4.925502 2.082168 0.000000 15 H 4.763393 2.434955 1.801438 3.723998 0.000000 16 H 5.942386 5.615938 3.723533 1.799868 5.102977 17 S 4.041144 4.307169 4.868754 4.502723 5.045935 18 O 4.375107 5.303580 6.173297 5.572970 6.353123 19 O 3.716191 3.399650 4.398058 4.659852 4.160236 16 17 18 19 16 H 0.000000 17 S 4.183596 0.000000 18 O 4.855997 1.411390 0.000000 19 O 4.855230 1.410798 2.613128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816852 0.8013919 0.7790687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8847091198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 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) = -0.106276847353E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 0.000410042 -0.000071244 0.000384637 2 6 0.000307124 -0.000076039 0.000324541 3 6 0.000341537 -0.000096710 0.000363751 4 6 0.000384610 -0.000123461 0.000379822 5 6 0.000591954 -0.000110110 0.000590916 6 6 0.000696193 -0.000105038 0.000696058 7 6 0.000172159 -0.000004826 0.000122993 8 6 0.000147850 -0.000064272 0.000176425 9 1 0.000021901 -0.000008624 0.000024425 10 1 0.000027372 -0.000011425 0.000024393 11 1 0.000061753 -0.000008628 0.000060874 12 1 0.000077678 -0.000000073 0.000088479 13 1 -0.000012543 -0.000004682 -0.000010144 14 1 0.000007955 -0.000003195 0.000010421 15 1 0.000020362 0.000001345 0.000013126 16 1 0.000005356 -0.000006676 0.000008234 17 16 -0.001660893 0.000110371 -0.001707567 18 8 -0.000233262 0.000332227 0.000047711 19 8 -0.001367148 0.000251061 -0.001599096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707567 RMS 0.000482215 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004564168 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.27691 # 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 1.751532 -0.414324 0.003959 2 6 0 1.213051 0.874026 0.517378 3 6 0 0.068292 0.799502 1.442685 4 6 0 -0.472167 -0.375336 1.824571 5 6 0 0.044452 -1.636645 1.308644 6 6 0 1.082896 -1.650434 0.450342 7 6 0 2.798128 -0.480819 -0.835564 8 6 0 1.723285 2.067504 0.170259 9 1 0 -0.308007 1.748513 1.827431 10 1 0 -1.310003 -0.424177 2.521232 11 1 0 -0.445499 -2.551649 1.637336 12 1 0 1.468535 -2.584396 0.038747 13 1 0 3.331541 0.384789 -1.200208 14 1 0 2.561404 2.187886 -0.500415 15 1 0 3.190163 -1.410949 -1.221182 16 1 0 1.342692 3.007675 0.539883 17 16 0 -1.540236 0.363218 -0.972579 18 8 0 -2.781077 0.597214 -0.342705 19 8 0 -0.918652 -0.733195 -1.605617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487752 0.000000 3 C 2.525194 1.473846 0.000000 4 C 2.874193 2.471765 1.348398 0.000000 5 C 2.471921 2.880138 2.439948 1.457386 0.000000 6 C 1.474551 2.528702 2.831317 2.435694 1.347308 7 C 1.343348 2.485664 3.779107 4.216904 3.676452 8 C 2.487555 1.343585 2.442519 3.677530 4.223165 9 H 3.499231 2.189654 1.090987 2.130186 3.442770 10 H 3.963554 3.473697 2.135498 1.090730 2.185177 11 H 3.473186 3.967410 3.395892 2.184515 1.088725 12 H 2.188723 3.500720 3.922052 3.440267 2.130466 13 H 2.141268 2.770821 4.219676 4.918869 4.602769 14 H 2.771604 2.140138 3.452370 4.601981 4.922884 15 H 2.136327 3.486068 4.661369 4.874604 4.043075 16 H 3.487757 2.137703 2.704658 4.048321 4.883250 17 S 3.520502 3.171984 2.934485 3.083874 3.422669 18 O 4.657030 4.095049 3.368596 3.312703 3.962410 19 O 3.134054 3.410927 3.551811 3.477586 3.199485 6 7 8 9 10 6 C 0.000000 7 C 2.442044 0.000000 8 C 3.783069 2.942944 0.000000 9 H 3.922223 4.659350 2.640856 0.000000 10 H 3.393857 5.305472 4.575630 2.491173 0.000000 11 H 2.134744 4.574351 5.309662 4.306557 2.460646 12 H 1.091060 2.637665 4.660726 5.012943 4.306919 13 H 3.452948 1.080171 2.701148 4.926728 6.003955 14 H 4.221686 2.700065 1.080158 3.720946 5.562466 15 H 2.700355 1.080525 4.023367 5.613683 5.935561 16 H 4.666208 4.022405 1.079534 2.442964 4.768663 17 S 3.600044 4.421829 3.855028 3.358197 3.588831 18 O 4.539949 5.703735 4.765937 3.485836 3.377785 19 O 3.012389 3.804094 4.239987 4.279905 4.156866 11 12 13 14 15 11 H 0.000000 12 H 2.494010 0.000000 13 H 5.562405 3.717776 0.000000 14 H 6.006217 4.925417 2.081822 0.000000 15 H 4.763440 2.434831 1.801417 3.723770 0.000000 16 H 5.942063 5.615891 3.723301 1.799871 5.102817 17 S 4.062825 4.331733 4.877139 4.513957 5.058275 18 O 4.392132 5.322345 6.176126 5.576487 6.360829 19 O 3.747985 3.439410 4.413432 4.676001 4.182045 16 17 18 19 16 H 0.000000 17 S 4.194278 0.000000 18 O 4.857443 1.411092 0.000000 19 O 4.869390 1.410399 2.614108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754682 0.7952117 0.7742099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4218527746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 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) = -0.108764136334E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368193 -0.000061501 0.000342005 2 6 0.000279512 -0.000067327 0.000292078 3 6 0.000307729 -0.000087293 0.000323818 4 6 0.000369889 -0.000113420 0.000364302 5 6 0.000551762 -0.000099732 0.000549730 6 6 0.000619500 -0.000089512 0.000610111 7 6 0.000173024 -0.000005347 0.000128023 8 6 0.000154241 -0.000056255 0.000180909 9 1 0.000018704 -0.000008083 0.000020438 10 1 0.000027417 -0.000010652 0.000025171 11 1 0.000058268 -0.000007417 0.000056938 12 1 0.000067923 -0.000000164 0.000075419 13 1 -0.000008300 -0.000004165 -0.000006293 14 1 0.000009794 -0.000002729 0.000012074 15 1 0.000019993 0.000001149 0.000013577 16 1 0.000007132 -0.000005852 0.000010102 17 16 -0.001557957 0.000115889 -0.001608361 18 8 -0.000203193 0.000291337 0.000042131 19 8 -0.001263629 0.000211075 -0.001432171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608361 RMS 0.000444633 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596172 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.58014 # 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 1.757588 -0.415250 0.009818 2 6 0 1.217743 0.872843 0.522356 3 6 0 0.073529 0.797929 1.448221 4 6 0 -0.465720 -0.377044 1.830913 5 6 0 0.053993 -1.638371 1.317928 6 6 0 1.093185 -1.651918 0.460640 7 6 0 2.801307 -0.480970 -0.833361 8 6 0 1.726084 2.066619 0.173479 9 1 0 -0.304346 1.746915 1.831398 10 1 0 -1.304233 -0.426259 2.526661 11 1 0 -0.433684 -2.553736 1.649049 12 1 0 1.482436 -2.586103 0.053016 13 1 0 3.331157 0.385184 -1.201879 14 1 0 2.563669 2.187408 -0.497780 15 1 0 3.194336 -1.410931 -1.218353 16 1 0 1.344330 3.006674 0.542201 17 16 0 -1.550109 0.364038 -0.983098 18 8 0 -2.784219 0.601022 -0.341850 19 8 0 -0.934666 -0.730875 -1.623862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487720 0.000000 3 C 2.525245 1.473792 0.000000 4 C 2.874186 2.471556 1.348260 0.000000 5 C 2.471722 2.879834 2.439860 1.457464 0.000000 6 C 1.474456 2.528585 2.831390 2.435803 1.347236 7 C 1.343362 2.485650 3.779150 4.216945 3.676323 8 C 2.487459 1.343587 2.442432 3.677306 4.222866 9 H 3.499240 2.189600 1.090957 2.130081 3.442705 10 H 3.963505 3.473510 2.135392 1.090684 2.185184 11 H 3.473021 3.967126 3.395770 2.184510 1.088744 12 H 2.188647 3.500664 3.922154 3.440373 2.130409 13 H 2.141267 2.770797 4.219660 4.918850 4.602608 14 H 2.771508 2.140158 3.452299 4.601785 4.922586 15 H 2.136359 3.486060 4.661451 4.874726 4.043043 16 H 3.487661 2.137675 2.704507 4.048038 4.882946 17 S 3.540343 3.191595 2.955634 3.105440 3.446375 18 O 4.667386 4.103223 3.377847 3.324598 3.978089 19 O 3.164927 3.436718 3.576506 3.504365 3.233438 6 7 8 9 10 6 C 0.000000 7 C 2.441975 0.000000 8 C 3.782927 2.942795 0.000000 9 H 3.922262 4.659345 2.640747 0.000000 10 H 3.393862 5.305488 4.575448 2.491155 0.000000 11 H 2.134694 4.574263 5.309386 4.306458 2.460531 12 H 1.091043 2.637550 4.660654 5.013011 4.306898 13 H 3.452864 1.080171 2.700943 4.926658 6.003940 14 H 4.221531 2.699876 1.080152 3.720835 5.562299 15 H 2.700357 1.080517 4.023222 5.613711 5.935641 16 H 4.666070 4.022265 1.079535 2.442775 4.768438 17 S 3.624287 4.435231 3.869094 3.374264 3.606027 18 O 4.555655 5.710551 4.770363 3.490824 3.387333 19 O 3.050516 3.826857 4.258637 4.298321 4.178063 11 12 13 14 15 11 H 0.000000 12 H 2.493970 0.000000 13 H 5.562290 3.717671 0.000000 14 H 6.005951 4.925327 2.081539 0.000000 15 H 4.763458 2.434751 1.801394 3.723575 0.000000 16 H 5.941768 5.615828 3.723104 1.799874 5.102677 17 S 4.085095 4.355823 4.886212 4.525856 5.071057 18 O 4.409217 5.340227 6.179325 5.580397 6.368621 19 O 3.779650 3.477956 4.429549 4.692844 4.204233 16 17 18 19 16 H 0.000000 17 S 4.205691 0.000000 18 O 4.859385 1.410811 0.000000 19 O 4.884150 1.410029 2.615024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693954 0.7890775 0.7692278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9618292344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 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) = -0.111043318867E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331615 -0.000052736 0.000305319 2 6 0.000256601 -0.000059217 0.000265851 3 6 0.000282085 -0.000078647 0.000294632 4 6 0.000353853 -0.000103111 0.000348237 5 6 0.000510517 -0.000089438 0.000506991 6 6 0.000550672 -0.000076032 0.000534730 7 6 0.000170537 -0.000004763 0.000129213 8 6 0.000156658 -0.000048933 0.000181531 9 1 0.000016723 -0.000007560 0.000018012 10 1 0.000027119 -0.000009813 0.000025514 11 1 0.000054300 -0.000006307 0.000052529 12 1 0.000059336 -0.000000288 0.000064179 13 1 -0.000004921 -0.000003570 -0.000003290 14 1 0.000010763 -0.000002301 0.000012879 15 1 0.000019230 0.000001066 0.000013466 16 1 0.000008423 -0.000005087 0.000011430 17 16 -0.001463913 0.000118945 -0.001516873 18 8 -0.000174681 0.000254759 0.000035785 19 8 -0.001164918 0.000173034 -0.001280135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516873 RMS 0.000410373 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004746251 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.88337 # 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 1.763561 -0.416108 0.015522 2 6 0 1.222466 0.871720 0.527324 3 6 0 0.078815 0.796394 1.453771 4 6 0 -0.459009 -0.378744 1.837519 5 6 0 0.063591 -1.640048 1.327228 6 6 0 1.103149 -1.653296 0.470479 7 6 0 2.804675 -0.481105 -0.830946 8 6 0 1.729144 2.065774 0.176976 9 1 0 -0.300691 1.745345 1.835331 10 1 0 -1.298008 -0.428349 2.532582 11 1 0 -0.421785 -2.555770 1.660791 12 1 0 1.495603 -2.587627 0.066323 13 1 0 3.331246 0.385548 -1.202971 14 1 0 2.566258 2.186966 -0.494788 15 1 0 3.198673 -1.410895 -1.215335 16 1 0 1.346372 3.005699 0.544978 17 16 0 -1.560184 0.364921 -0.993954 18 8 0 -2.787286 0.604683 -0.340983 19 8 0 -0.950755 -0.728843 -1.641633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487692 0.000000 3 C 2.525290 1.473742 0.000000 4 C 2.874176 2.471362 1.348135 0.000000 5 C 2.471538 2.879552 2.439774 1.457531 0.000000 6 C 1.474369 2.528473 2.831449 2.435902 1.347172 7 C 1.343374 2.485643 3.779187 4.216968 3.676195 8 C 2.487366 1.343588 2.442359 3.677103 4.222590 9 H 3.499246 2.189546 1.090927 2.129982 3.442639 10 H 3.963452 3.473332 2.135292 1.090639 2.185188 11 H 3.472866 3.966863 3.395653 2.184504 1.088761 12 H 2.188578 3.500601 3.922231 3.440466 2.130363 13 H 2.141265 2.770783 4.219643 4.918817 4.602447 14 H 2.771414 2.140177 3.452238 4.601604 4.922309 15 H 2.136389 3.486056 4.661520 4.874822 4.043003 16 H 3.487568 2.137646 2.704373 4.047779 4.882664 17 S 3.560383 3.211585 2.977221 3.127758 3.470509 18 O 4.677533 4.111373 3.387098 3.336747 3.993651 19 O 3.195540 3.462523 3.601095 3.531131 3.267006 6 7 8 9 10 6 C 0.000000 7 C 2.441912 0.000000 8 C 3.782789 2.942664 0.000000 9 H 3.922289 4.659337 2.640653 0.000000 10 H 3.393865 5.305480 4.575279 2.491134 0.000000 11 H 2.134649 4.574171 5.309131 4.306358 2.460428 12 H 1.091026 2.637460 4.660571 5.013054 4.306876 13 H 3.452787 1.080170 2.700768 4.926591 6.003898 14 H 4.221379 2.699713 1.080146 3.720737 5.562140 15 H 2.700361 1.080509 4.023093 5.613731 5.935691 16 H 4.665934 4.022141 1.079536 2.442606 4.768229 17 S 3.648439 4.449082 3.883769 3.390686 3.624151 18 O 4.570823 5.717432 4.775061 3.495799 3.397423 19 O 3.087742 3.849915 4.277742 4.316650 4.199399 11 12 13 14 15 11 H 0.000000 12 H 2.493937 0.000000 13 H 5.562170 3.717588 0.000000 14 H 6.005703 4.925229 2.081307 0.000000 15 H 4.763461 2.434705 1.801371 3.723405 0.000000 16 H 5.941494 5.615752 3.722935 1.799877 5.102551 17 S 4.107805 4.379448 4.895938 4.538341 5.084216 18 O 4.426190 5.357227 6.182838 5.584596 6.376422 19 O 3.810968 3.515232 4.446327 4.710262 4.226662 16 17 18 19 16 H 0.000000 17 S 4.217830 0.000000 18 O 4.861783 1.410544 0.000000 19 O 4.899476 1.409685 2.615880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634555 0.7829936 0.7641335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5047897992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 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) = -0.113133514258E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-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 0.000299563 -0.000044777 0.000273748 2 6 0.000237591 -0.000051635 0.000244803 3 6 0.000263134 -0.000070546 0.000274085 4 6 0.000337287 -0.000092858 0.000332394 5 6 0.000469304 -0.000079432 0.000464068 6 6 0.000488805 -0.000064266 0.000468520 7 6 0.000165464 -0.000003434 0.000127620 8 6 0.000155975 -0.000042209 0.000179282 9 1 0.000015682 -0.000006977 0.000016836 10 1 0.000026598 -0.000008939 0.000025571 11 1 0.000050032 -0.000005349 0.000047886 12 1 0.000051742 -0.000000429 0.000054488 13 1 -0.000002248 -0.000002934 -0.000000960 14 1 0.000011059 -0.000001904 0.000013024 15 1 0.000018172 0.000001045 0.000012948 16 1 0.000009323 -0.000004380 0.000012334 17 16 -0.001377864 0.000119615 -0.001432296 18 8 -0.000147595 0.000222121 0.000028830 19 8 -0.001072023 0.000137287 -0.001143181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432296 RMS 0.000379267 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005034016 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.18660 # 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 1.769457 -0.416892 0.021093 2 6 0 1.227253 0.870663 0.532333 3 6 0 0.084233 0.794905 1.459450 4 6 0 -0.452049 -0.380416 1.844388 5 6 0 0.073170 -1.641659 1.336470 6 6 0 1.112773 -1.654564 0.479859 7 6 0 2.808197 -0.481207 -0.828356 8 6 0 1.732430 2.064981 0.180717 9 1 0 -0.296870 1.743806 1.839449 10 1 0 -1.291353 -0.430425 2.538984 11 1 0 -0.409939 -2.557726 1.672416 12 1 0 1.508034 -2.588975 0.078679 13 1 0 3.331769 0.385903 -1.203533 14 1 0 2.569073 2.186573 -0.491551 15 1 0 3.203103 -1.410823 -1.212209 16 1 0 1.348789 3.004763 0.548180 17 16 0 -1.570464 0.365850 -1.005163 18 8 0 -2.790260 0.608193 -0.340115 19 8 0 -0.966880 -0.727132 -1.658909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487666 0.000000 3 C 2.525331 1.473695 0.000000 4 C 2.874165 2.471183 1.348019 0.000000 5 C 2.471368 2.879290 2.439691 1.457591 0.000000 6 C 1.474290 2.528365 2.831499 2.435993 1.347117 7 C 1.343385 2.485641 3.779219 4.216981 3.676071 8 C 2.487277 1.343590 2.442295 3.676917 4.222333 9 H 3.499249 2.189493 1.090896 2.129888 3.442571 10 H 3.963397 3.473162 2.135197 1.090594 2.185189 11 H 3.472722 3.966616 3.395540 2.184497 1.088775 12 H 2.188515 3.500534 3.922292 3.440550 2.130323 13 H 2.141263 2.770778 4.219626 4.918775 4.602291 14 H 2.771322 2.140196 3.452184 4.601437 4.922048 15 H 2.136416 3.486056 4.661581 4.874901 4.042961 16 H 3.487478 2.137616 2.704253 4.047543 4.882401 17 S 3.580637 3.232020 2.999405 3.150826 3.494979 18 O 4.687460 4.119522 3.396469 3.349124 4.008991 19 O 3.225863 3.488368 3.625685 3.557858 3.300055 6 7 8 9 10 6 C 0.000000 7 C 2.441855 0.000000 8 C 3.782654 2.942546 0.000000 9 H 3.922308 4.659325 2.640569 0.000000 10 H 3.393867 5.305457 4.575122 2.491110 0.000000 11 H 2.134607 4.574078 5.308892 4.306259 2.460334 12 H 1.091009 2.637390 4.660480 5.013080 4.306855 13 H 3.452717 1.080168 2.700617 4.926526 6.003839 14 H 4.221230 2.699568 1.080139 3.720649 5.561988 15 H 2.700367 1.080500 4.022976 5.613743 5.935719 16 H 4.665800 4.022027 1.079536 2.442454 4.768036 17 S 3.672482 4.463344 3.899035 3.407730 3.643204 18 O 4.585421 5.724325 4.779982 3.501016 3.408029 19 O 3.124005 3.873177 4.297254 4.335084 4.220856 11 12 13 14 15 11 H 0.000000 12 H 2.493910 0.000000 13 H 5.562050 3.717522 0.000000 14 H 6.005468 4.925122 2.081115 0.000000 15 H 4.763456 2.434686 1.801347 3.723251 0.000000 16 H 5.941238 5.615664 3.722786 1.799880 5.102435 17 S 4.130804 4.402596 4.906286 4.551330 5.097684 18 O 4.442888 5.373323 6.186610 5.588978 6.384150 19 O 3.841742 3.551178 4.463697 4.728146 4.249203 16 17 18 19 16 H 0.000000 17 S 4.230694 0.000000 18 O 4.864600 1.410291 0.000000 19 O 4.915343 1.409364 2.616682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576349 0.7769635 0.7589409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0508650617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 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) = -0.115052867640E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271295 -0.000037486 0.000246494 2 6 0.000221722 -0.000044535 0.000227948 3 6 0.000249507 -0.000062836 0.000260267 4 6 0.000320868 -0.000082903 0.000317410 5 6 0.000429019 -0.000069863 0.000422124 6 6 0.000433038 -0.000053928 0.000410178 7 6 0.000158564 -0.000001636 0.000124171 8 6 0.000153019 -0.000036006 0.000175031 9 1 0.000015333 -0.000006301 0.000016613 10 1 0.000025957 -0.000008060 0.000025464 11 1 0.000045626 -0.000004559 0.000043211 12 1 0.000044983 -0.000000579 0.000046088 13 1 -0.000000136 -0.000002279 0.000000851 14 1 0.000010852 -0.000001532 0.000012683 15 1 0.000016916 0.000001056 0.000012156 16 1 0.000009928 -0.000003729 0.000012925 17 16 -0.001299032 0.000117961 -0.001353964 18 8 -0.000121795 0.000193076 0.000021433 19 8 -0.000985663 0.000104138 -0.001021083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353964 RMS 0.000351147 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005475357 at pt 143 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.48983 # 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 1.775275 -0.417597 0.026549 2 6 0 1.232129 0.869679 0.537428 3 6 0 0.089861 0.793471 1.465364 4 6 0 -0.444853 -0.382042 1.851524 5 6 0 0.082661 -1.643187 1.345591 6 6 0 1.122033 -1.655718 0.488771 7 6 0 2.811837 -0.481262 -0.825623 8 6 0 1.735912 2.064250 0.184670 9 1 0 -0.292721 1.742304 1.843953 10 1 0 -1.284281 -0.432466 2.545869 11 1 0 -0.398273 -2.559584 1.683790 12 1 0 1.519703 -2.590152 0.090082 13 1 0 3.332690 0.386265 -1.203597 14 1 0 2.572024 2.186241 -0.488173 15 1 0 3.207558 -1.410698 -1.209045 16 1 0 1.351554 3.003877 0.551781 17 16 0 -1.580944 0.366804 -1.016733 18 8 0 -2.793117 0.611552 -0.339256 19 8 0 -0.983007 -0.725771 -1.675681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487644 0.000000 3 C 2.525370 1.473651 0.000000 4 C 2.874155 2.471016 1.347912 0.000000 5 C 2.471211 2.879044 2.439610 1.457644 0.000000 6 C 1.474217 2.528263 2.831543 2.436078 1.347068 7 C 1.343395 2.485644 3.779248 4.216988 3.675954 8 C 2.487190 1.343591 2.442241 3.676748 4.222092 9 H 3.499248 2.189440 1.090864 2.129799 3.442503 10 H 3.963342 3.473001 2.135106 1.090549 2.185188 11 H 3.472588 3.966383 3.395432 2.184490 1.088788 12 H 2.188458 3.500464 3.922340 3.440626 2.130290 13 H 2.141261 2.770779 4.219610 4.918729 4.602143 14 H 2.771231 2.140213 3.452137 4.601283 4.921802 15 H 2.136441 3.486059 4.661637 4.874969 4.042919 16 H 3.487390 2.137585 2.704145 4.047327 4.882154 17 S 3.601101 3.252949 3.022324 3.174645 3.519690 18 O 4.697145 4.127688 3.406070 3.361709 4.024010 19 O 3.255868 3.514276 3.650384 3.584541 3.332473 6 7 8 9 10 6 C 0.000000 7 C 2.441805 0.000000 8 C 3.782523 2.942438 0.000000 9 H 3.922320 4.659309 2.640496 0.000000 10 H 3.393869 5.305424 4.574977 2.491084 0.000000 11 H 2.134567 4.573990 5.308667 4.306162 2.460248 12 H 1.090991 2.637336 4.660381 5.013095 4.306835 13 H 3.452652 1.080165 2.700485 4.926460 6.003769 14 H 4.221083 2.699437 1.080131 3.720572 5.561845 15 H 2.700376 1.080490 4.022866 5.613749 5.935734 16 H 4.665669 4.021922 1.079537 2.442318 4.767858 17 S 3.696379 4.477976 3.914873 3.425645 3.663192 18 O 4.599406 5.731170 4.785074 3.506705 3.419138 19 O 3.159247 3.896566 4.317134 4.353816 4.242437 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 H 5.561935 3.717470 0.000000 14 H 6.005243 4.925007 2.080952 0.000000 15 H 4.763450 2.434686 1.801323 3.723108 0.000000 16 H 5.940996 5.615567 3.722653 1.799882 5.102326 17 S 4.153948 4.425227 4.917225 4.564742 5.111384 18 O 4.459159 5.388474 6.190586 5.593439 6.391723 19 O 3.871799 3.585720 4.481599 4.746392 4.271734 16 17 18 19 16 H 0.000000 17 S 4.244283 0.000000 18 O 4.867799 1.410049 0.000000 19 O 4.931737 1.409064 2.617434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519188 0.7709905 0.7536661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6002141014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 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) = -0.116818587040E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246167 -0.000030774 0.000222844 2 6 0.000208330 -0.000037884 0.000214411 3 6 0.000239973 -0.000055443 0.000251517 4 6 0.000305107 -0.000073412 0.000303718 5 6 0.000390351 -0.000060823 0.000382049 6 6 0.000382582 -0.000044781 0.000358543 7 6 0.000150513 0.000000436 0.000119617 8 6 0.000148506 -0.000030262 0.000169510 9 1 0.000015486 -0.000005531 0.000017082 10 1 0.000025282 -0.000007196 0.000025295 11 1 0.000041224 -0.000003935 0.000038660 12 1 0.000038925 -0.000000726 0.000038766 13 1 0.000001551 -0.000001624 0.000002276 14 1 0.000010291 -0.000001187 0.000012019 15 1 0.000015542 0.000001087 0.000011203 16 1 0.000010312 -0.000003131 0.000013283 17 16 -0.001226650 0.000114078 -0.001281298 18 8 -0.000097227 0.000167318 0.000013789 19 8 -0.000906268 0.000073789 -0.000913283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281298 RMS 0.000325825 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006070799 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.79306 # 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 1.781010 -0.418215 0.031902 2 6 0 1.237113 0.868774 0.542648 3 6 0 0.095765 0.792104 1.471610 4 6 0 -0.437426 -0.383602 1.858938 5 6 0 0.091997 -1.644615 1.354530 6 6 0 1.130897 -1.656751 0.497200 7 6 0 2.815563 -0.481261 -0.822769 8 6 0 1.739559 2.063591 0.188811 9 1 0 -0.288103 1.740848 1.849023 10 1 0 -1.276795 -0.434450 2.553253 11 1 0 -0.386904 -2.561323 1.694801 12 1 0 1.530570 -2.591160 0.100508 13 1 0 3.333985 0.386651 -1.203187 14 1 0 2.575028 2.185981 -0.484746 15 1 0 3.211975 -1.410509 -1.205903 16 1 0 1.354648 3.003054 0.555761 17 16 0 -1.591612 0.367759 -1.028664 18 8 0 -2.795831 0.614757 -0.338418 19 8 0 -0.999105 -0.724786 -1.691953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487624 0.000000 3 C 2.525407 1.473610 0.000000 4 C 2.874146 2.470859 1.347813 0.000000 5 C 2.471066 2.878814 2.439533 1.457693 0.000000 6 C 1.474151 2.528167 2.831583 2.436159 1.347024 7 C 1.343405 2.485651 3.779277 4.216992 3.675845 8 C 2.487107 1.343592 2.442194 3.676593 4.221866 9 H 3.499245 2.189387 1.090830 2.129715 3.442435 10 H 3.963287 3.472846 2.135019 1.090505 2.185183 11 H 3.472462 3.966164 3.395329 2.184482 1.088800 12 H 2.188405 3.500393 3.922380 3.440697 2.130261 13 H 2.141258 2.770785 4.219597 4.918682 4.602004 14 H 2.771142 2.140230 3.452095 4.601139 4.921569 15 H 2.136462 3.486064 4.661690 4.875030 4.042881 16 H 3.487305 2.137554 2.704046 4.047127 4.881920 17 S 3.621759 3.274405 3.046093 3.199209 3.544546 18 O 4.706553 4.135872 3.415989 3.374488 4.038612 19 O 3.285529 3.540275 3.675299 3.611193 3.364171 6 7 8 9 10 6 C 0.000000 7 C 2.441761 0.000000 8 C 3.782396 2.942337 0.000000 9 H 3.922329 4.659290 2.640432 0.000000 10 H 3.393870 5.305385 4.574843 2.491059 0.000000 11 H 2.134530 4.573906 5.308454 4.306069 2.460170 12 H 1.090974 2.637295 4.660277 5.013100 4.306815 13 H 3.452594 1.080162 2.700366 4.926394 6.003694 14 H 4.220939 2.699314 1.080123 3.720502 5.561711 15 H 2.700386 1.080480 4.022761 5.613749 5.935740 16 H 4.665541 4.021823 1.079537 2.442196 4.767693 17 S 3.720075 4.492930 3.931259 3.444648 3.684125 18 O 4.612721 5.737908 4.790287 3.513073 3.430753 19 O 3.193409 3.920010 4.337349 4.373030 4.264173 11 12 13 14 15 11 H 0.000000 12 H 2.493866 0.000000 13 H 5.561825 3.717430 0.000000 14 H 6.005028 4.924885 2.080809 0.000000 15 H 4.763443 2.434702 1.801299 3.722971 0.000000 16 H 5.940767 5.615464 3.722531 1.799885 5.102221 17 S 4.177094 4.447275 4.928724 4.578501 5.125242 18 O 4.474863 5.402621 6.194715 5.597881 6.399060 19 O 3.900995 3.618774 4.499984 4.764907 4.294143 16 17 18 19 16 H 0.000000 17 S 4.258595 0.000000 18 O 4.871343 1.409819 0.000000 19 O 4.948652 1.408783 2.618139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462928 0.7650783 0.7483278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1530534726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -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) = -0.118446880438E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-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 0.000223633 -0.000024567 0.000202190 2 6 0.000196843 -0.000031659 0.000203443 3 6 0.000233474 -0.000048352 0.000246424 4 6 0.000290357 -0.000064479 0.000291541 5 6 0.000353786 -0.000052349 0.000344442 6 6 0.000336773 -0.000036647 0.000312661 7 6 0.000141881 0.000002639 0.000114536 8 6 0.000143022 -0.000024940 0.000163284 9 1 0.000015979 -0.000004705 0.000018005 10 1 0.000024639 -0.000006367 0.000025121 11 1 0.000036936 -0.000003449 0.000034339 12 1 0.000033453 -0.000000855 0.000032341 13 1 0.000002919 -0.000000982 0.000003415 14 1 0.000009482 -0.000000868 0.000011164 15 1 0.000014122 0.000001131 0.000010181 16 1 0.000010549 -0.000002584 0.000013481 17 16 -0.001160019 0.000108088 -0.001213710 18 8 -0.000073807 0.000144552 0.000006048 19 8 -0.000834022 0.000046393 -0.000818906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213710 RMS 0.000303093 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006818623 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.09628 # 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 1.786648 -0.418738 0.037156 2 6 0 1.242220 0.867959 0.548021 3 6 0 0.102000 0.790818 1.478268 4 6 0 -0.429772 -0.385080 1.866643 5 6 0 0.101120 -1.645928 1.363241 6 6 0 1.139324 -1.657657 0.505124 7 6 0 2.819345 -0.481190 -0.819815 8 6 0 1.743344 2.063015 0.193115 9 1 0 -0.282895 1.739452 1.854814 10 1 0 -1.268891 -0.436357 2.561159 11 1 0 -0.375933 -2.562927 1.705353 12 1 0 1.540583 -2.591999 0.109925 13 1 0 3.335635 0.387073 -1.202312 14 1 0 2.578011 2.185805 -0.481349 15 1 0 3.216299 -1.410244 -1.202832 16 1 0 1.358052 3.002306 0.560104 17 16 0 -1.602452 0.368688 -1.040947 18 8 0 -2.798372 0.617809 -0.337611 19 8 0 -1.015150 -0.724197 -1.707740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487608 0.000000 3 C 2.525445 1.473570 0.000000 4 C 2.874139 2.470713 1.347721 0.000000 5 C 2.470931 2.878597 2.439459 1.457737 0.000000 6 C 1.474091 2.528076 2.831622 2.436237 1.346986 7 C 1.343414 2.485660 3.779306 4.216996 3.675744 8 C 2.487026 1.343593 2.442153 3.676451 4.221652 9 H 3.499239 2.189333 1.090796 2.129635 3.442369 10 H 3.963234 3.472699 2.134937 1.090460 2.185177 11 H 3.472345 3.965957 3.395231 2.184475 1.088810 12 H 2.188356 3.500323 3.922414 3.440763 2.130236 13 H 2.141255 2.770795 4.219586 4.918637 4.601873 14 H 2.771055 2.140247 3.452059 4.601007 4.921349 15 H 2.136481 3.486070 4.661741 4.875086 4.042847 16 H 3.487222 2.137522 2.703954 4.046942 4.881699 17 S 3.642574 3.296399 3.070797 3.224503 3.569447 18 O 4.715643 4.144068 3.426296 3.387446 4.052710 19 O 3.314821 3.566390 3.700532 3.637839 3.395080 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.782273 2.942241 0.000000 9 H 3.922336 4.659269 2.640375 0.000000 10 H 3.393870 5.305344 4.574719 2.491035 0.000000 11 H 2.134494 4.573828 5.308251 4.305979 2.460098 12 H 1.090956 2.637264 4.660170 5.013100 4.306796 13 H 3.452541 1.080157 2.700257 4.926327 6.003616 14 H 4.220800 2.699197 1.080114 3.720439 5.561586 15 H 2.700398 1.080470 4.022659 5.613745 5.935740 16 H 4.665418 4.021729 1.079537 2.442085 4.767541 17 S 3.743494 4.508157 3.948164 3.464918 3.706012 18 O 4.625301 5.744482 4.795568 3.520289 3.442883 19 O 3.226434 3.943452 4.357876 4.392898 4.286109 11 12 13 14 15 11 H 0.000000 12 H 2.493846 0.000000 13 H 5.561721 3.717397 0.000000 14 H 6.004823 4.924761 2.080677 0.000000 15 H 4.763438 2.434727 1.801275 3.722837 0.000000 16 H 5.940548 5.615356 3.722417 1.799889 5.102119 17 S 4.200104 4.468650 4.940756 4.592530 5.139179 18 O 4.489877 5.415689 6.198950 5.602211 6.406081 19 O 3.929215 3.650255 4.518817 4.783612 4.316335 16 17 18 19 16 H 0.000000 17 S 4.273627 0.000000 18 O 4.875200 1.409599 0.000000 19 O 4.966087 1.408521 2.618800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407433 0.7592317 0.7429458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7096794160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -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) = -0.119952823239E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-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 0.000203262 -0.000018824 0.000184036 2 6 0.000186792 -0.000025840 0.000194421 3 6 0.000229115 -0.000041590 0.000243805 4 6 0.000276802 -0.000056174 0.000280872 5 6 0.000319617 -0.000044427 0.000309664 6 6 0.000295062 -0.000029378 0.000271739 7 6 0.000133108 0.000004869 0.000109329 8 6 0.000137017 -0.000020013 0.000156780 9 1 0.000016695 -0.000003876 0.000019183 10 1 0.000024070 -0.000005590 0.000024966 11 1 0.000032844 -0.000003063 0.000030313 12 1 0.000028476 -0.000000938 0.000026684 13 1 0.000004050 -0.000000368 0.000004350 14 1 0.000008501 -0.000000578 0.000010230 15 1 0.000012707 0.000001192 0.000009157 16 1 0.000010690 -0.000002092 0.000013566 17 16 -0.001098398 0.000100168 -0.001150585 18 8 -0.000051532 0.000124510 -0.000001642 19 8 -0.000768876 0.000022012 -0.000736870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150585 RMS 0.000282713 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007705147 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.39950 # 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 1.792174 -0.419159 0.042311 2 6 0 1.247453 0.867243 0.553569 3 6 0 0.108608 0.789625 1.485400 4 6 0 -0.421894 -0.386458 1.874653 5 6 0 0.109975 -1.647112 1.371681 6 6 0 1.147274 -1.658429 0.512518 7 6 0 2.823159 -0.481042 -0.816773 8 6 0 1.747244 2.062531 0.197563 9 1 0 -0.277000 1.738127 1.861448 10 1 0 -1.260561 -0.438166 2.569615 11 1 0 -0.365448 -2.564380 1.715367 12 1 0 1.549681 -2.592666 0.118290 13 1 0 3.337628 0.387542 -1.200975 14 1 0 2.580912 2.185720 -0.478046 15 1 0 3.220481 -1.409895 -1.199867 16 1 0 1.361753 3.001645 0.564800 17 16 0 -1.613437 0.369562 -1.053562 18 8 0 -2.800710 0.620709 -0.336843 19 8 0 -1.031121 -0.724017 -1.723066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487594 0.000000 3 C 2.525482 1.473534 0.000000 4 C 2.874134 2.470577 1.347635 0.000000 5 C 2.470807 2.878393 2.439390 1.457777 0.000000 6 C 1.474035 2.527991 2.831660 2.436311 1.346951 7 C 1.343423 2.485671 3.779337 4.217001 3.675652 8 C 2.486948 1.343594 2.442118 3.676321 4.221452 9 H 3.499232 2.189279 1.090762 2.129560 3.442305 10 H 3.963183 3.472559 2.134857 1.090416 2.185169 11 H 3.472235 3.965761 3.395138 2.184469 1.088819 12 H 2.188312 3.500255 3.922446 3.440826 2.130215 13 H 2.141251 2.770807 4.219580 4.918595 4.601752 14 H 2.770970 2.140263 3.452028 4.600885 4.921141 15 H 2.136498 3.486077 4.661792 4.875140 4.042818 16 H 3.487141 2.137489 2.703869 4.046770 4.881490 17 S 3.663496 3.318923 3.096486 3.250505 3.594291 18 O 4.724369 4.152257 3.437039 3.400568 4.066221 19 O 3.343723 3.592642 3.726171 3.664517 3.425152 6 7 8 9 10 6 C 0.000000 7 C 2.441689 0.000000 8 C 3.782156 2.942149 0.000000 9 H 3.922341 4.659246 2.640325 0.000000 10 H 3.393871 5.305302 4.574605 2.491012 0.000000 11 H 2.134460 4.573756 5.308060 4.305894 2.460031 12 H 1.090939 2.637242 4.660062 5.013097 4.306777 13 H 3.452493 1.080152 2.700152 4.926262 6.003540 14 H 4.220666 2.699082 1.080105 3.720382 5.561469 15 H 2.700411 1.080459 4.022559 5.613739 5.935738 16 H 4.665300 4.021637 1.079537 2.441984 4.767401 17 S 3.766547 4.523603 3.965556 3.486591 3.728855 18 O 4.637075 5.750834 4.800867 3.528487 3.455543 19 O 3.258276 3.966847 4.378696 4.413569 4.308302 11 12 13 14 15 11 H 0.000000 12 H 2.493828 0.000000 13 H 5.561624 3.717372 0.000000 14 H 6.004627 4.924635 2.080550 0.000000 15 H 4.763434 2.434760 1.801251 3.722703 0.000000 16 H 5.940341 5.615247 3.722308 1.799892 5.102019 17 S 4.222849 4.489249 4.953293 4.606758 5.153119 18 O 4.504093 5.427599 6.203249 5.606341 6.412714 19 O 3.956371 3.680079 4.538074 4.802440 4.338235 16 17 18 19 16 H 0.000000 17 S 4.289372 0.000000 18 O 4.879335 1.409390 0.000000 19 O 4.984047 1.408277 2.619418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352596 0.7534565 0.7375405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2704687330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -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) = -0.121350187108E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-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 0.000184725 -0.000013525 0.000167985 2 6 0.000177805 -0.000020426 0.000186835 3 6 0.000226146 -0.000035204 0.000242676 4 6 0.000264465 -0.000048529 0.000271530 5 6 0.000287970 -0.000037017 0.000277821 6 6 0.000257035 -0.000022854 0.000235178 7 6 0.000124513 0.000007061 0.000104259 8 6 0.000130802 -0.000015467 0.000150273 9 1 0.000017546 -0.000003109 0.000020449 10 1 0.000023600 -0.000004879 0.000024825 11 1 0.000029000 -0.000002733 0.000026617 12 1 0.000023921 -0.000000939 0.000021697 13 1 0.000004992 0.000000197 0.000005134 14 1 0.000007406 -0.000000318 0.000009306 15 1 0.000011338 0.000001276 0.000008180 16 1 0.000010772 -0.000001659 0.000013568 17 16 -0.001041089 0.000090558 -0.001091173 18 8 -0.000030370 0.000106935 -0.000009198 19 8 -0.000710578 0.000000630 -0.000665961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091173 RMS 0.000264420 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008714662 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.70272 # 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 1.797568 -0.419470 0.047365 2 6 0 1.252812 0.866634 0.559303 3 6 0 0.115616 0.788537 1.493052 4 6 0 -0.413798 -0.387721 1.882979 5 6 0 0.118518 -1.648156 1.379819 6 6 0 1.154704 -1.659059 0.519357 7 6 0 2.826983 -0.480809 -0.813653 8 6 0 1.751236 2.062150 0.202140 9 1 0 -0.270350 1.736886 1.869014 10 1 0 -1.251797 -0.439861 2.578646 11 1 0 -0.355522 -2.565669 1.724784 12 1 0 1.557809 -2.593160 0.125566 13 1 0 3.339959 0.388067 -1.199173 14 1 0 2.583682 2.185736 -0.474888 15 1 0 3.224484 -1.409454 -1.197033 16 1 0 1.365738 3.001080 0.569838 17 16 0 -1.624540 0.370351 -1.066478 18 8 0 -2.802815 0.623460 -0.336122 19 8 0 -1.047005 -0.724254 -1.737966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487583 0.000000 3 C 2.525521 1.473500 0.000000 4 C 2.874131 2.470449 1.347556 0.000000 5 C 2.470691 2.878201 2.439324 1.457815 0.000000 6 C 1.473985 2.527913 2.831697 2.436383 1.346921 7 C 1.343432 2.485684 3.779370 4.217007 3.675568 8 C 2.486873 1.343595 2.442088 3.676202 4.221263 9 H 3.499224 2.189225 1.090727 2.129491 3.442243 10 H 3.963134 3.472426 2.134782 1.090373 2.185160 11 H 3.472133 3.965576 3.395051 2.184463 1.088828 12 H 2.188271 3.500190 3.922475 3.440886 2.130198 13 H 2.141248 2.770821 4.219578 4.918557 4.601640 14 H 2.770888 2.140279 3.452000 4.600773 4.920945 15 H 2.136512 3.486085 4.661843 4.875194 4.042793 16 H 3.487064 2.137456 2.703789 4.046611 4.881292 17 S 3.684465 3.341948 3.123173 3.277173 3.618976 18 O 4.732683 4.160412 3.448241 3.413839 4.079078 19 O 3.372225 3.619052 3.752293 3.691267 3.454363 6 7 8 9 10 6 C 0.000000 7 C 2.441660 0.000000 8 C 3.782046 2.942058 0.000000 9 H 3.922346 4.659222 2.640280 0.000000 10 H 3.393871 5.305263 4.574499 2.490993 0.000000 11 H 2.134427 4.573690 5.307879 4.305815 2.459969 12 H 1.090922 2.637227 4.659956 5.013091 4.306760 13 H 3.452450 1.080147 2.700051 4.926198 6.003466 14 H 4.220539 2.698967 1.080096 3.720329 5.561361 15 H 2.700423 1.080449 4.022460 5.613731 5.935735 16 H 4.665187 4.021546 1.079537 2.441890 4.767271 17 S 3.789139 4.539212 3.983395 3.509752 3.752640 18 O 4.647977 5.756915 4.806135 3.537756 3.468743 19 O 3.288904 3.990163 4.399797 4.435168 4.330815 11 12 13 14 15 11 H 0.000000 12 H 2.493810 0.000000 13 H 5.561534 3.717353 0.000000 14 H 6.004443 4.924512 2.080422 0.000000 15 H 4.763433 2.434797 1.801228 3.722568 0.000000 16 H 5.940145 5.615139 3.722201 1.799896 5.101919 17 S 4.245205 4.508959 4.966303 4.621118 5.166990 18 O 4.517424 5.438276 6.207571 5.610197 6.418897 19 O 3.982411 3.708183 4.557742 4.821338 4.359785 16 17 18 19 16 H 0.000000 17 S 4.305812 0.000000 18 O 4.883714 1.409190 0.000000 19 O 5.002539 1.408050 2.619994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298343 0.7477598 0.7321314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8358598194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -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) = -0.122651261969E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-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 0.000167778 -0.000008667 0.000153716 2 6 0.000169589 -0.000015414 0.000180259 3 6 0.000223936 -0.000029246 0.000242216 4 6 0.000253241 -0.000041575 0.000263188 5 6 0.000258848 -0.000030062 0.000248881 6 6 0.000222368 -0.000016976 0.000202483 7 6 0.000116305 0.000009168 0.000099462 8 6 0.000124594 -0.000011289 0.000143933 9 1 0.000018466 -0.000002464 0.000021666 10 1 0.000023231 -0.000004245 0.000024665 11 1 0.000025435 -0.000002415 0.000023256 12 1 0.000019735 -0.000000814 0.000017318 13 1 0.000005784 0.000000691 0.000005815 14 1 0.000006239 -0.000000089 0.000008457 15 1 0.000010039 0.000001391 0.000007276 16 1 0.000010819 -0.000001286 0.000013502 17 16 -0.000987276 0.000079520 -0.001034667 18 8 -0.000010416 0.000091612 -0.000016523 19 8 -0.000658715 -0.000017840 -0.000604903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034667 RMS 0.000247924 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009814710 at pt 143 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00594 # 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 1.802815 -0.419664 0.052312 2 6 0 1.258292 0.866140 0.565227 3 6 0 0.123037 0.787563 1.501244 4 6 0 -0.405491 -0.388859 1.891624 5 6 0 0.126711 -1.649049 1.387629 6 6 0 1.161581 -1.659541 0.525622 7 6 0 2.830801 -0.480485 -0.810460 8 6 0 1.755302 2.061877 0.206832 9 1 0 -0.262901 1.735742 1.877566 10 1 0 -1.242598 -0.441428 2.588264 11 1 0 -0.346210 -2.566785 1.733562 12 1 0 1.564918 -2.593478 0.131726 13 1 0 3.342621 0.388655 -1.196905 14 1 0 2.586284 2.185859 -0.471906 15 1 0 3.228281 -1.408917 -1.194347 16 1 0 1.369994 3.000619 0.575208 17 16 0 -1.635724 0.371026 -1.079654 18 8 0 -2.804657 0.626070 -0.335455 19 8 0 -1.062799 -0.724908 -1.752483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487575 0.000000 3 C 2.525560 1.473468 0.000000 4 C 2.874131 2.470329 1.347481 0.000000 5 C 2.470584 2.878020 2.439262 1.457850 0.000000 6 C 1.473939 2.527842 2.831736 2.436454 1.346894 7 C 1.343439 2.485698 3.779405 4.217017 3.675491 8 C 2.486801 1.343597 2.442063 3.676093 4.221086 9 H 3.499215 2.189171 1.090692 2.129426 3.442186 10 H 3.963087 3.472299 2.134710 1.090329 2.185149 11 H 3.472037 3.965402 3.394969 2.184458 1.088836 12 H 2.188235 3.500129 3.922504 3.440944 2.130183 13 H 2.141244 2.770835 4.219580 4.918524 4.601536 14 H 2.770809 2.140296 3.451976 4.600670 4.920761 15 H 2.136524 3.486092 4.661896 4.875247 4.042772 16 H 3.486989 2.137423 2.703713 4.046463 4.881106 17 S 3.705413 3.365427 3.150838 3.304450 3.643400 18 O 4.740540 4.168503 3.459904 3.427238 4.091223 19 O 3.400324 3.645638 3.778957 3.718131 3.482711 6 7 8 9 10 6 C 0.000000 7 C 2.441635 0.000000 8 C 3.781942 2.941970 0.000000 9 H 3.922352 4.659199 2.640239 0.000000 10 H 3.393871 5.305226 4.574403 2.490977 0.000000 11 H 2.134396 4.573630 5.307709 4.305741 2.459912 12 H 1.090905 2.637217 4.659852 5.013085 4.306743 13 H 3.452411 1.080141 2.699951 4.926135 6.003397 14 H 4.220420 2.698851 1.080087 3.720280 5.561260 15 H 2.700436 1.080438 4.022360 5.613722 5.935734 16 H 4.665081 4.021457 1.079537 2.441802 4.767150 17 S 3.811172 4.554929 4.001635 3.534436 3.777334 18 O 4.657952 5.762679 4.811325 3.548148 3.482487 19 O 3.318309 4.013386 4.421175 4.457789 4.353708 11 12 13 14 15 11 H 0.000000 12 H 2.493793 0.000000 13 H 5.561451 3.717339 0.000000 14 H 6.004268 4.924391 2.080292 0.000000 15 H 4.763434 2.434838 1.801206 3.722432 0.000000 16 H 5.939960 5.615033 3.722096 1.799901 5.101820 17 S 4.267056 4.527674 4.979757 4.635550 5.180724 18 O 4.529803 5.447654 6.211882 5.613715 6.424579 19 O 4.007309 3.734528 4.577818 4.840274 4.380954 16 17 18 19 16 H 0.000000 17 S 4.322923 0.000000 18 O 4.888302 1.409001 0.000000 19 O 5.021571 1.407840 2.620530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244639 0.7421490 0.7267366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4063164729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000489 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -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) = -0.123866703141E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-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 0.000152235 -0.000004247 0.000140955 2 6 0.000161902 -0.000010806 0.000174348 3 6 0.000221956 -0.000023760 0.000241738 4 6 0.000242932 -0.000035333 0.000255442 5 6 0.000232144 -0.000023501 0.000222673 6 6 0.000190829 -0.000011662 0.000173275 7 6 0.000108613 0.000011155 0.000095001 8 6 0.000118527 -0.000007466 0.000137841 9 1 0.000019401 -0.000001990 0.000022726 10 1 0.000022952 -0.000003699 0.000024445 11 1 0.000022163 -0.000002072 0.000020222 12 1 0.000015880 -0.000000527 0.000013504 13 1 0.000006438 0.000001094 0.000006415 14 1 0.000005034 0.000000108 0.000007728 15 1 0.000008827 0.000001541 0.000006464 16 1 0.000010842 -0.000000978 0.000013373 17 16 -0.000936132 0.000067333 -0.000980181 18 8 0.000008228 0.000078334 -0.000023560 19 8 -0.000612771 -0.000033523 -0.000552408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980181 RMS 0.000232920 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010975850 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.30915 # 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 1.807899 -0.419737 0.057149 2 6 0 1.263884 0.865766 0.571336 3 6 0 0.130872 0.786710 1.509982 4 6 0 -0.396984 -0.389862 1.900582 5 6 0 0.134526 -1.649784 1.395094 6 6 0 1.167880 -1.659869 0.531303 7 6 0 2.834601 -0.480065 -0.807196 8 6 0 1.759428 2.061720 0.211628 9 1 0 -0.254636 1.734700 1.887120 10 1 0 -1.232968 -0.442856 2.598470 11 1 0 -0.337550 -2.567718 1.741678 12 1 0 1.570978 -2.593617 0.136758 13 1 0 3.345611 0.389309 -1.194169 14 1 0 2.588692 2.186095 -0.469120 15 1 0 3.231857 -1.408279 -1.191813 16 1 0 1.374509 3.000270 0.580899 17 16 0 -1.646952 0.371558 -1.093040 18 8 0 -2.806211 0.628549 -0.334851 19 8 0 -1.078510 -0.725972 -1.766668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487568 0.000000 3 C 2.525600 1.473439 0.000000 4 C 2.874133 2.470218 1.347413 0.000000 5 C 2.470484 2.877850 2.439204 1.457884 0.000000 6 C 1.473898 2.527776 2.831775 2.436522 1.346869 7 C 1.343447 2.485712 3.779442 4.217029 3.675422 8 C 2.486733 1.343599 2.442041 3.675993 4.220919 9 H 3.499206 2.189117 1.090658 2.129368 3.442132 10 H 3.963043 3.472180 2.134643 1.090287 2.185137 11 H 3.471947 3.965237 3.394892 2.184455 1.088843 12 H 2.188201 3.500072 3.922533 3.441001 2.130170 13 H 2.141240 2.770850 4.219586 4.918496 4.601440 14 H 2.770733 2.140312 3.451956 4.600576 4.920589 15 H 2.136534 3.486100 4.661950 4.875301 4.042755 16 H 3.486917 2.137390 2.703641 4.046325 4.880930 17 S 3.726269 3.389301 3.179424 3.332259 3.667465 18 O 4.747903 4.176496 3.472014 3.440741 4.102615 19 O 3.428038 3.672425 3.806211 3.745152 3.510217 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.781844 2.941882 0.000000 9 H 3.922358 4.659174 2.640202 0.000000 10 H 3.393872 5.305191 4.574313 2.490965 0.000000 11 H 2.134366 4.573576 5.307548 4.305674 2.459858 12 H 1.090889 2.637214 4.659751 5.013080 4.306728 13 H 3.452375 1.080134 2.699852 4.926073 6.003331 14 H 4.220308 2.698736 1.080077 3.720234 5.561167 15 H 2.700449 1.080428 4.022261 5.613713 5.935734 16 H 4.664982 4.021369 1.079537 2.441720 4.767038 17 S 3.832553 4.570698 4.020228 3.560626 3.802880 18 O 4.666956 5.768093 4.816397 3.559672 3.496766 19 O 3.346506 4.036520 4.442834 4.481500 4.377035 11 12 13 14 15 11 H 0.000000 12 H 2.493776 0.000000 13 H 5.561374 3.717329 0.000000 14 H 6.004104 4.924275 2.080160 0.000000 15 H 4.763437 2.434881 1.801185 3.722294 0.000000 16 H 5.939785 5.614930 3.721992 1.799906 5.101721 17 S 4.288298 4.545299 4.993618 4.650001 5.194262 18 O 4.541188 5.455691 6.216155 5.616846 6.429722 19 O 4.031072 3.759112 4.598310 4.859232 4.401735 16 17 18 19 16 H 0.000000 17 S 4.340671 0.000000 18 O 4.893064 1.408821 0.000000 19 O 5.041156 1.407647 2.621026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191494 0.7366313 0.7213714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9822823682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -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) = -0.125005436417E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-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 0.000137959 -0.000000274 0.000129479 2 6 0.000154554 -0.000006602 0.000168803 3 6 0.000219767 -0.000018778 0.000240686 4 6 0.000233276 -0.000029803 0.000247856 5 6 0.000207709 -0.000017289 0.000198965 6 6 0.000162227 -0.000006843 0.000147226 7 6 0.000101488 0.000012998 0.000090867 8 6 0.000112673 -0.000003984 0.000132022 9 1 0.000020300 -0.000001718 0.000023543 10 1 0.000022738 -0.000003244 0.000024117 11 1 0.000019182 -0.000001677 0.000017495 12 1 0.000012333 -0.000000055 0.000010223 13 1 0.000006963 0.000001388 0.000006953 14 1 0.000003821 0.000000278 0.000007143 15 1 0.000007713 0.000001730 0.000005750 16 1 0.000010850 -0.000000736 0.000013184 17 16 -0.000886828 0.000054282 -0.000926815 18 8 0.000025433 0.000066914 -0.000030273 19 8 -0.000572157 -0.000046585 -0.000507224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926815 RMS 0.000219101 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012173039 at pt 143 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.61236 # 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 1.812811 -0.419685 0.061873 2 6 0 1.269577 0.865517 0.577624 3 6 0 0.139109 0.785983 1.519249 4 6 0 -0.388292 -0.390723 1.909837 5 6 0 0.141945 -1.650355 1.402204 6 6 0 1.173586 -1.660040 0.536397 7 6 0 2.838377 -0.479547 -0.803862 8 6 0 1.763601 2.061681 0.216522 9 1 0 -0.245559 1.733768 1.897664 10 1 0 -1.222921 -0.444140 2.609247 11 1 0 -0.329565 -2.568464 1.749120 12 1 0 1.575978 -2.593575 0.140669 13 1 0 3.348924 0.390033 -1.190967 14 1 0 2.590896 2.186448 -0.466532 15 1 0 3.235205 -1.407539 -1.189428 16 1 0 1.379270 3.000037 0.586899 17 16 0 -1.658185 0.371919 -1.106579 18 8 0 -2.807460 0.630911 -0.334315 19 8 0 -1.094159 -0.727434 -1.780577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487564 0.000000 3 C 2.525640 1.473412 0.000000 4 C 2.874137 2.470114 1.347349 0.000000 5 C 2.470391 2.877690 2.439150 1.457915 0.000000 6 C 1.473859 2.527717 2.831814 2.436589 1.346848 7 C 1.343453 2.485726 3.779479 4.217043 3.675359 8 C 2.486667 1.343601 2.442023 3.675901 4.220761 9 H 3.499196 2.189064 1.090625 2.129315 3.442082 10 H 3.963002 3.472066 2.134579 1.090245 2.185125 11 H 3.471862 3.965083 3.394821 2.184452 1.088851 12 H 2.188172 3.500018 3.922562 3.441056 2.130160 13 H 2.141237 2.770863 4.219593 4.918471 4.601351 14 H 2.770660 2.140328 3.451940 4.600490 4.920426 15 H 2.136542 3.486108 4.662004 4.875355 4.042743 16 H 3.486848 2.137357 2.703573 4.046195 4.880763 17 S 3.746963 3.413498 3.208846 3.360509 3.691078 18 O 4.754747 4.184364 3.484540 3.454321 4.113231 19 O 3.455403 3.699439 3.834089 3.772371 3.536924 6 7 8 9 10 6 C 0.000000 7 C 2.441595 0.000000 8 C 3.781752 2.941797 0.000000 9 H 3.922366 4.659149 2.640169 0.000000 10 H 3.393873 5.305160 4.574231 2.490957 0.000000 11 H 2.134337 4.573527 5.307395 4.305614 2.459808 12 H 1.090874 2.637215 4.659653 5.013075 4.306714 13 H 3.452344 1.080128 2.699756 4.926010 6.003270 14 H 4.220202 2.698624 1.080068 3.720191 5.561080 15 H 2.700463 1.080417 4.022163 5.613703 5.935736 16 H 4.664887 4.021283 1.079538 2.441641 4.766933 17 S 3.853201 4.586470 4.039123 3.588262 3.829200 18 O 4.674968 5.773133 4.821320 3.572304 3.511560 19 O 3.373543 4.059589 4.464791 4.506339 4.400840 11 12 13 14 15 11 H 0.000000 12 H 2.493760 0.000000 13 H 5.561303 3.717325 0.000000 14 H 6.003948 4.924162 2.080029 0.000000 15 H 4.763444 2.434928 1.801165 3.722157 0.000000 16 H 5.939619 5.614829 3.721890 1.799911 5.101623 17 S 4.308839 4.561753 5.007853 4.664426 5.207552 18 O 4.551556 5.462366 6.220365 5.619557 6.434306 19 O 4.053733 3.781971 4.619238 4.878223 4.422148 16 17 18 19 16 H 0.000000 17 S 4.359015 0.000000 18 O 4.897969 1.408652 0.000000 19 O 5.061308 1.407471 2.621483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138958 0.7312126 0.7160481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5641363575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -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) = -0.126074647383E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 0.000124847 0.000003257 0.000119097 2 6 0.000147395 -0.000002805 0.000163376 3 6 0.000217010 -0.000014311 0.000238619 4 6 0.000223988 -0.000024977 0.000240026 5 6 0.000185348 -0.000011394 0.000177484 6 6 0.000136419 -0.000002462 0.000124069 7 6 0.000094936 0.000014677 0.000087022 8 6 0.000107067 -0.000000830 0.000126458 9 1 0.000021121 -0.000001658 0.000024061 10 1 0.000022553 -0.000002880 0.000023637 11 1 0.000016482 -0.000001217 0.000015046 12 1 0.000009079 0.000000611 0.000007441 13 1 0.000007357 0.000001565 0.000007436 14 1 0.000002630 0.000000422 0.000006712 15 1 0.000006705 0.000001955 0.000005137 16 1 0.000010840 -0.000000557 0.000012934 17 16 -0.000838561 0.000040669 -0.000873731 18 8 0.000041037 0.000057167 -0.000036631 19 8 -0.000536255 -0.000057233 -0.000468193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873731 RMS 0.000206175 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013390387 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91558 # 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 1.817547 -0.419506 0.066482 2 6 0 1.275361 0.865394 0.584077 3 6 0 0.147728 0.785384 1.529017 4 6 0 -0.379435 -0.391442 1.919367 5 6 0 0.148959 -1.650759 1.408952 6 6 0 1.178699 -1.660050 0.540911 7 6 0 2.842129 -0.478929 -0.800457 8 6 0 1.767816 2.061764 0.221509 9 1 0 -0.235696 1.732945 1.909158 10 1 0 -1.212482 -0.445277 2.620565 11 1 0 -0.322264 -2.569017 1.755888 12 1 0 1.579926 -2.593347 0.143483 13 1 0 3.352558 0.390827 -1.187304 14 1 0 2.592898 2.186921 -0.464130 15 1 0 3.238330 -1.406694 -1.187183 16 1 0 1.384266 2.999922 0.593198 17 16 0 -1.669383 0.372085 -1.120209 18 8 0 -2.808389 0.633173 -0.333857 19 8 0 -1.109779 -0.729279 -1.794275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487561 0.000000 3 C 2.525681 1.473387 0.000000 4 C 2.874143 2.470017 1.347291 0.000000 5 C 2.470303 2.877539 2.439101 1.457945 0.000000 6 C 1.473825 2.527662 2.831854 2.436655 1.346828 7 C 1.343460 2.485740 3.779515 4.217057 3.675302 8 C 2.486605 1.343603 2.442009 3.675816 4.220610 9 H 3.499186 2.189012 1.090593 2.129269 3.442037 10 H 3.962963 3.471959 2.134519 1.090204 2.185112 11 H 3.471783 3.964937 3.394755 2.184451 1.088858 12 H 2.188145 3.499968 3.922591 3.441111 2.130153 13 H 2.141233 2.770876 4.219598 4.918447 4.601268 14 H 2.770592 2.140345 3.451927 4.600410 4.920271 15 H 2.136549 3.486115 4.662056 4.875409 4.042734 16 H 3.486782 2.137324 2.703509 4.046073 4.880602 17 S 3.767430 3.437944 3.238998 3.389094 3.714152 18 O 4.761059 4.192081 3.497441 3.467949 4.123062 19 O 3.482472 3.726719 3.862615 3.799825 3.562894 6 7 8 9 10 6 C 0.000000 7 C 2.441581 0.000000 8 C 3.781663 2.941715 0.000000 9 H 3.922375 4.659121 2.640140 0.000000 10 H 3.393873 5.305129 4.574155 2.490956 0.000000 11 H 2.134310 4.573484 5.307248 4.305561 2.459761 12 H 1.090860 2.637223 4.659555 5.013072 4.306702 13 H 3.452316 1.080122 2.699665 4.925944 6.003209 14 H 4.220101 2.698516 1.080058 3.720152 5.561000 15 H 2.700477 1.080407 4.022067 5.613690 5.935738 16 H 4.664797 4.021199 1.079539 2.441568 4.766834 17 S 3.873042 4.602196 4.058270 3.617245 3.856193 18 O 4.681982 5.777789 4.826070 3.585995 3.526837 19 O 3.399493 4.082638 4.487077 4.532326 4.425157 11 12 13 14 15 11 H 0.000000 12 H 2.493746 0.000000 13 H 5.561238 3.717326 0.000000 14 H 6.003798 4.924050 2.079908 0.000000 15 H 4.763453 2.434979 1.801147 3.722024 0.000000 16 H 5.939458 5.614729 3.721792 1.799918 5.101527 17 S 4.328596 4.576976 5.022424 4.678793 5.220553 18 O 4.560907 5.467686 6.224498 5.621833 6.438325 19 O 4.075349 3.803179 4.640636 4.897278 4.442240 16 17 18 19 16 H 0.000000 17 S 4.377906 0.000000 18 O 4.902987 1.408493 0.000000 19 O 5.082050 1.407311 2.621902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087114 0.7258971 0.7107760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1521563672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000477 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127079870970E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112803 0.000006353 0.000109630 2 6 0.000140315 0.000000583 0.000157869 3 6 0.000213408 -0.000010356 0.000235222 4 6 0.000214796 -0.000020824 0.000231606 5 6 0.000164863 -0.000005805 0.000157951 6 6 0.000113263 0.000001527 0.000103553 7 6 0.000088939 0.000016182 0.000083411 8 6 0.000101725 0.000002017 0.000121119 9 1 0.000021819 -0.000001800 0.000024247 10 1 0.000022365 -0.000002603 0.000022978 11 1 0.000014048 -0.000000686 0.000012854 12 1 0.000006117 0.000001460 0.000005131 13 1 0.000007626 0.000001618 0.000007867 14 1 0.000001495 0.000000545 0.000006426 15 1 0.000005802 0.000002210 0.000004617 16 1 0.000010807 -0.000000436 0.000012623 17 16 -0.000790620 0.000026729 -0.000820267 18 8 0.000054904 0.000048916 -0.000042618 19 8 -0.000504475 -0.000065631 -0.000434220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820267 RMS 0.000193884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014625545 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.21879 # 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 1.822107 -0.419197 0.070978 2 6 0 1.281226 0.865400 0.590683 3 6 0 0.156701 0.784911 1.539244 4 6 0 -0.370434 -0.392016 1.929137 5 6 0 0.155563 -1.650993 1.415338 6 6 0 1.183225 -1.659895 0.544860 7 6 0 2.845861 -0.478209 -0.796977 8 6 0 1.772069 2.061971 0.226590 9 1 0 -0.225085 1.732231 1.921541 10 1 0 -1.201680 -0.446267 2.632376 11 1 0 -0.315643 -2.569374 1.761992 12 1 0 1.582847 -2.592930 0.145243 13 1 0 3.356509 0.391693 -1.183187 14 1 0 2.594708 2.187518 -0.461892 15 1 0 3.241244 -1.405744 -1.185063 16 1 0 1.389485 2.999927 0.599784 17 16 0 -1.680504 0.372034 -1.133865 18 8 0 -2.808993 0.635354 -0.333486 19 8 0 -1.125417 -0.731492 -1.807828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487560 0.000000 3 C 2.525720 1.473365 0.000000 4 C 2.874149 2.469927 1.347237 0.000000 5 C 2.470222 2.877396 2.439054 1.457973 0.000000 6 C 1.473793 2.527611 2.831895 2.436718 1.346811 7 C 1.343465 2.485753 3.779548 4.217070 3.675250 8 C 2.486546 1.343604 2.441998 3.675737 4.220464 9 H 3.499175 2.188962 1.090563 2.129228 3.441997 10 H 3.962925 3.471858 2.134464 1.090163 2.185098 11 H 3.471709 3.964798 3.394695 2.184451 1.088865 12 H 2.188122 3.499920 3.922620 3.441164 2.130147 13 H 2.141229 2.770886 4.219600 4.918421 4.601190 14 H 2.770528 2.140361 3.451917 4.600335 4.920121 15 H 2.136554 3.486121 4.662105 4.875460 4.042729 16 H 3.486719 2.137290 2.703449 4.045958 4.880446 17 S 3.787609 3.462560 3.269756 3.417899 3.736605 18 O 4.766839 4.199631 3.510674 3.481598 4.132114 19 O 3.509322 3.754311 3.891812 3.827551 3.588202 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.781576 2.941638 0.000000 9 H 3.922385 4.659087 2.640116 0.000000 10 H 3.393874 5.305098 4.574084 2.490959 0.000000 11 H 2.134284 4.573445 5.307104 4.305515 2.459717 12 H 1.090847 2.637238 4.659456 5.013071 4.306690 13 H 3.452292 1.080116 2.699583 4.925870 6.003147 14 H 4.220002 2.698419 1.080048 3.720117 5.560924 15 H 2.700494 1.080398 4.021975 5.613672 5.935740 16 H 4.664708 4.021120 1.079540 2.441501 4.766741 17 S 3.892017 4.617833 4.077621 3.647449 3.883743 18 O 4.688013 5.782060 4.830637 3.600676 3.542555 19 O 3.424457 4.105730 4.509736 4.559465 4.450009 11 12 13 14 15 11 H 0.000000 12 H 2.493732 0.000000 13 H 5.561178 3.717335 0.000000 14 H 6.003651 4.923938 2.079806 0.000000 15 H 4.763467 2.435037 1.801130 3.721897 0.000000 16 H 5.939302 5.614629 3.721701 1.799924 5.101434 17 S 4.347495 4.590925 5.037293 4.693077 5.233232 18 O 4.569256 5.471678 6.228545 5.623672 6.441788 19 O 4.095993 3.822844 4.662551 4.916452 4.462082 16 17 18 19 16 H 0.000000 17 S 4.397294 0.000000 18 O 4.908097 1.408344 0.000000 19 O 5.103412 1.407166 2.622285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036073 0.7206865 0.7055617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7465044221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000472 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128025179751E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-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 0.000101757 0.000009022 0.000100936 2 6 0.000133242 0.000003568 0.000152141 3 6 0.000208768 -0.000006894 0.000230301 4 6 0.000205465 -0.000017299 0.000222342 5 6 0.000146064 -0.000000525 0.000140106 6 6 0.000092628 0.000005162 0.000085445 7 6 0.000083449 0.000017504 0.000079974 8 6 0.000096638 0.000004574 0.000115958 9 1 0.000022361 -0.000002123 0.000024094 10 1 0.000022137 -0.000002404 0.000022123 11 1 0.000011861 -0.000000093 0.000010890 12 1 0.000003447 0.000002467 0.000003256 13 1 0.000007770 0.000001552 0.000008245 14 1 0.000000445 0.000000650 0.000006271 15 1 0.000005005 0.000002488 0.000004183 16 1 0.000010748 -0.000000366 0.000012253 17 16 -0.000742419 0.000012691 -0.000765988 18 8 0.000066899 0.000041976 -0.000048211 19 8 -0.000476265 -0.000071951 -0.000404320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765988 RMS 0.000182020 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015883859 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.52201 # 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 1.826498 -0.418757 0.075365 2 6 0 1.287164 0.865534 0.597427 3 6 0 0.165999 0.784564 1.549884 4 6 0 -0.361315 -0.392448 1.939111 5 6 0 0.161760 -1.651055 1.421360 6 6 0 1.187183 -1.659572 0.548266 7 6 0 2.849578 -0.477388 -0.793417 8 6 0 1.776364 2.062303 0.231769 9 1 0 -0.213775 1.731623 1.934741 10 1 0 -1.190553 -0.447115 2.644622 11 1 0 -0.309694 -2.569532 1.767445 12 1 0 1.584781 -2.592319 0.145999 13 1 0 3.360774 0.392630 -1.178625 14 1 0 2.596349 2.188241 -0.459785 15 1 0 3.243966 -1.404687 -1.183050 16 1 0 1.394919 3.000054 0.606649 17 16 0 -1.691509 0.371744 -1.147480 18 8 0 -2.809273 0.637475 -0.333214 19 8 0 -1.141133 -0.734057 -1.821305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487560 0.000000 3 C 2.525757 1.473344 0.000000 4 C 2.874155 2.469842 1.347187 0.000000 5 C 2.470144 2.877260 2.439012 1.458000 0.000000 6 C 1.473764 2.527563 2.831935 2.436780 1.346796 7 C 1.343470 2.485765 3.779575 4.217079 3.675200 8 C 2.486490 1.343606 2.441991 3.675662 4.220320 9 H 3.499161 2.188912 1.090534 2.129194 3.441962 10 H 3.962888 3.471763 2.134412 1.090124 2.185084 11 H 3.471640 3.964666 3.394639 2.184451 1.088872 12 H 2.188101 3.499874 3.922649 3.441217 2.130144 13 H 2.141225 2.770895 4.219593 4.918391 4.601115 14 H 2.770469 2.140377 3.451910 4.600265 4.919972 15 H 2.136558 3.486126 4.662149 4.875507 4.042727 16 H 3.486659 2.137257 2.703393 4.045848 4.880292 17 S 3.807443 3.487266 3.300989 3.446802 3.758359 18 O 4.772099 4.207006 3.524192 3.495239 4.140403 19 O 3.536044 3.782272 3.921699 3.855586 3.612934 6 7 8 9 10 6 C 0.000000 7 C 2.441563 0.000000 8 C 3.781489 2.941569 0.000000 9 H 3.922398 4.659046 2.640098 0.000000 10 H 3.393875 5.305063 4.574018 2.490969 0.000000 11 H 2.134260 4.573410 5.306961 4.305476 2.459676 12 H 1.090835 2.637261 4.659353 5.013071 4.306680 13 H 3.452272 1.080110 2.699514 4.925784 6.003080 14 H 4.219903 2.698336 1.080038 3.720087 5.560852 15 H 2.700514 1.080388 4.021889 5.613647 5.935737 16 H 4.664620 4.021047 1.079542 2.441442 4.766653 17 S 3.910073 4.633342 4.097128 3.678729 3.911717 18 O 4.693089 5.785957 4.835018 3.616267 3.558665 19 O 3.448550 4.128948 4.532828 4.587750 4.475409 11 12 13 14 15 11 H 0.000000 12 H 2.493720 0.000000 13 H 5.561121 3.717351 0.000000 14 H 6.003503 4.923820 2.079735 0.000000 15 H 4.763484 2.435105 1.801114 3.721781 0.000000 16 H 5.939145 5.614524 3.721619 1.799932 5.101347 17 S 4.365467 4.603568 5.052422 4.707261 5.245559 18 O 4.576631 5.474388 6.232507 5.625090 6.444714 19 O 4.115748 3.841098 4.685043 4.935822 4.481764 16 17 18 19 16 H 0.000000 17 S 4.417128 0.000000 18 O 4.913283 1.408204 0.000000 19 O 5.125437 1.407037 2.622633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985965 0.7155806 0.7004093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3472312010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 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) = -0.128913452315E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-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 0.000091640 0.000011290 0.000092897 2 6 0.000126139 0.000006155 0.000146097 3 6 0.000203001 -0.000003906 0.000223798 4 6 0.000195824 -0.000014340 0.000212084 5 6 0.000128773 0.000004431 0.000123729 6 6 0.000074389 0.000008470 0.000069529 7 6 0.000078413 0.000018633 0.000076651 8 6 0.000091795 0.000006860 0.000110933 9 1 0.000022724 -0.000002595 0.000023607 10 1 0.000021830 -0.000002272 0.000021066 11 1 0.000009903 0.000000553 0.000009127 12 1 0.000001071 0.000003596 0.000001778 13 1 0.000007796 0.000001378 0.000008566 14 1 -0.000000497 0.000000741 0.000006228 15 1 0.000004308 0.000002779 0.000003824 16 1 0.000010657 -0.000000341 0.000011826 17 16 -0.000693530 -0.000001211 -0.000710755 18 8 0.000076878 0.000036168 -0.000053349 19 8 -0.000451112 -0.000076388 -0.000377636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710755 RMS 0.000170430 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017172380 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.82523 # 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 1.830730 -0.418185 0.079648 2 6 0 1.293170 0.865798 0.604295 3 6 0 0.175588 0.784339 1.560886 4 6 0 -0.352103 -0.392739 1.949244 5 6 0 0.167555 -1.650943 1.427018 6 6 0 1.190595 -1.659077 0.551151 7 6 0 2.853294 -0.476464 -0.789771 8 6 0 1.780707 2.062761 0.237052 9 1 0 -0.201819 1.731116 1.948677 10 1 0 -1.179144 -0.447825 2.657238 11 1 0 -0.304403 -2.569488 1.772258 12 1 0 1.585777 -2.591508 0.145812 13 1 0 3.365353 0.393636 -1.173628 14 1 0 2.597849 2.189094 -0.457772 15 1 0 3.246519 -1.403523 -1.181123 16 1 0 1.400565 3.000302 0.613785 17 16 0 -1.702356 0.371198 -1.160987 18 8 0 -2.809233 0.639556 -0.333052 19 8 0 -1.156997 -0.736963 -1.834775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487561 0.000000 3 C 2.525791 1.473326 0.000000 4 C 2.874160 2.469763 1.347142 0.000000 5 C 2.470071 2.877129 2.438972 1.458026 0.000000 6 C 1.473737 2.527517 2.831975 2.436841 1.346782 7 C 1.343475 2.485775 3.779593 4.217082 3.675153 8 C 2.486437 1.343607 2.441988 3.675590 4.220176 9 H 3.499145 2.188865 1.090507 2.129166 3.441932 10 H 3.962851 3.471674 2.134366 1.090086 2.185070 11 H 3.471574 3.964539 3.394588 2.184453 1.088880 12 H 2.188084 3.499827 3.922678 3.441268 2.130142 13 H 2.141220 2.770900 4.219575 4.918353 4.601041 14 H 2.770414 2.140393 3.451907 4.600196 4.919822 15 H 2.136562 3.486131 4.662185 4.875548 4.042727 16 H 3.486602 2.137225 2.703342 4.045741 4.880138 17 S 3.826878 3.511983 3.332559 3.475675 3.779337 18 O 4.776860 4.214205 3.537955 3.508846 4.147951 19 O 3.562744 3.810672 3.952297 3.883960 3.637182 6 7 8 9 10 6 C 0.000000 7 C 2.441560 0.000000 8 C 3.781398 2.941509 0.000000 9 H 3.922411 4.658994 2.640086 0.000000 10 H 3.393876 5.305021 4.573955 2.490986 0.000000 11 H 2.134237 4.573379 5.306814 4.305444 2.459637 12 H 1.090823 2.637295 4.659243 5.013073 4.306672 13 H 3.452255 1.080105 2.699463 4.925683 6.003003 14 H 4.219800 2.698273 1.080029 3.720064 5.560783 15 H 2.700538 1.080379 4.021810 5.613613 5.935728 16 H 4.664528 4.020982 1.079545 2.441393 4.766569 17 S 3.927161 4.648686 4.116749 3.710930 3.939974 18 O 4.697249 5.789500 4.839224 3.632686 3.575112 19 O 3.471905 4.152387 4.556427 4.617173 4.501364 11 12 13 14 15 11 H 0.000000 12 H 2.493710 0.000000 13 H 5.561067 3.717378 0.000000 14 H 6.003349 4.923693 2.079706 0.000000 15 H 4.763506 2.435186 1.801099 3.721680 0.000000 16 H 5.938985 5.614413 3.721551 1.799940 5.101266 17 S 4.382446 4.614885 5.067774 4.721336 5.257510 18 O 4.583064 5.475874 6.236390 5.626114 6.447134 19 O 4.134701 3.858091 4.708186 4.955482 4.501391 16 17 18 19 16 H 0.000000 17 S 4.437355 0.000000 18 O 4.918539 1.408073 0.000000 19 O 5.148176 1.406922 2.622949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936933 0.7105769 0.6953216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9542989145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129746689595E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-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 0.000082389 0.000013173 0.000085417 2 6 0.000119000 0.000008359 0.000139707 3 6 0.000196089 -0.000001362 0.000215754 4 6 0.000185772 -0.000011883 0.000200785 5 6 0.000112839 0.000009049 0.000108634 6 6 0.000058407 0.000011472 0.000055591 7 6 0.000073776 0.000019573 0.000073391 8 6 0.000087194 0.000008885 0.000106013 9 1 0.000022892 -0.000003186 0.000022811 10 1 0.000021420 -0.000002197 0.000019819 11 1 0.000008155 0.000001239 0.000007544 12 1 -0.000001010 0.000004807 0.000000655 13 1 0.000007708 0.000001105 0.000008828 14 1 -0.000001315 0.000000824 0.000006268 15 1 0.000003705 0.000003073 0.000003532 16 1 0.000010530 -0.000000353 0.000011346 17 16 -0.000643751 -0.000014845 -0.000654727 18 8 0.000084786 0.000031313 -0.000057989 19 8 -0.000428587 -0.000079045 -0.000353378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654727 RMS 0.000159028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018510362 at pt 143 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.12846 # 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 1.834814 -0.417477 0.083834 2 6 0 1.299241 0.866193 0.611276 3 6 0 0.185437 0.784233 1.572196 4 6 0 -0.342827 -0.392892 1.959490 5 6 0 0.172951 -1.650655 1.432309 6 6 0 1.193485 -1.658406 0.553539 7 6 0 2.857020 -0.475436 -0.786034 8 6 0 1.785109 2.063348 0.242450 9 1 0 -0.189270 1.730705 1.963269 10 1 0 -1.167501 -0.448403 2.670149 11 1 0 -0.299756 -2.569239 1.776442 12 1 0 1.585887 -2.590487 0.144741 13 1 0 3.370247 0.394713 -1.168203 14 1 0 2.599242 2.190080 -0.455810 15 1 0 3.248930 -1.402248 -1.179261 16 1 0 1.406420 3.000672 0.621190 17 16 0 -1.713002 0.370378 -1.174319 18 8 0 -2.808887 0.641616 -0.333017 19 8 0 -1.173086 -0.740199 -1.848303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487562 0.000000 3 C 2.525821 1.473310 0.000000 4 C 2.874163 2.469688 1.347101 0.000000 5 C 2.470001 2.877003 2.438935 1.458052 0.000000 6 C 1.473713 2.527472 2.832015 2.436899 1.346769 7 C 1.343478 2.485783 3.779599 4.217076 3.675107 8 C 2.486387 1.343608 2.441989 3.675520 4.220028 9 H 3.499125 2.188820 1.090483 2.129145 3.441906 10 H 3.962813 3.471590 2.134323 1.090049 2.185056 11 H 3.471512 3.964416 3.394540 2.184456 1.088888 12 H 2.188070 3.499780 3.922707 3.441319 2.130142 13 H 2.141215 2.770903 4.219541 4.918303 4.600967 14 H 2.770364 2.140409 3.451908 4.600129 4.919667 15 H 2.136564 3.486135 4.662210 4.875580 4.042728 16 H 3.486548 2.137192 2.703297 4.045638 4.879980 17 S 3.845863 3.536635 3.364327 3.504385 3.799460 18 O 4.781151 4.221236 3.551923 3.522392 4.154785 19 O 3.589536 3.839586 3.983628 3.912702 3.661033 6 7 8 9 10 6 C 0.000000 7 C 2.441561 0.000000 8 C 3.781302 2.941462 0.000000 9 H 3.922426 4.658928 2.640084 0.000000 10 H 3.393877 5.304970 4.573896 2.491009 0.000000 11 H 2.134217 4.573350 5.306662 4.305419 2.459601 12 H 1.090812 2.637340 4.659122 5.013076 4.306665 13 H 3.452243 1.080099 2.699435 4.925561 6.002912 14 H 4.219689 2.698235 1.080019 3.720049 5.560716 15 H 2.700568 1.080371 4.021740 5.613565 5.935710 16 H 4.664432 4.020927 1.079549 2.441356 4.766490 17 S 3.943238 4.663825 4.136443 3.743889 3.968363 18 O 4.700539 5.792714 4.843271 3.649854 3.591837 19 O 3.494654 4.176155 4.580615 4.647724 4.527868 11 12 13 14 15 11 H 0.000000 12 H 2.493703 0.000000 13 H 5.561014 3.717416 0.000000 14 H 6.003187 4.923553 2.079734 0.000000 15 H 4.763531 2.435283 1.801086 3.721599 0.000000 16 H 5.938818 5.614292 3.721501 1.799948 5.101194 17 S 4.398363 4.624858 5.083311 4.735295 5.269061 18 O 4.588589 5.476202 6.240207 5.626782 6.449082 19 O 4.152935 3.873981 4.732064 4.975543 4.521079 16 17 18 19 16 H 0.000000 17 S 4.457925 0.000000 18 O 4.923867 1.407950 0.000000 19 O 5.171689 1.406821 2.623233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889133 0.7056719 0.6903006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5676174014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 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) = -0.130526342984E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073954 0.000014696 0.000078421 2 6 0.000111850 0.000010190 0.000132976 3 6 0.000188090 0.000000763 0.000206309 4 6 0.000175283 -0.000009862 0.000188496 5 6 0.000098131 0.000013317 0.000094677 6 6 0.000044541 0.000014185 0.000043434 7 6 0.000069486 0.000020325 0.000070157 8 6 0.000082824 0.000010666 0.000101172 9 1 0.000022863 -0.000003868 0.000021743 10 1 0.000020891 -0.000002167 0.000018408 11 1 0.000006601 0.000001951 0.000006120 12 1 -0.000002799 0.000006064 -0.000000155 13 1 0.000007515 0.000000747 0.000009032 14 1 -0.000001995 0.000000900 0.000006370 15 1 0.000003190 0.000003365 0.000003291 16 1 0.000010368 -0.000000397 0.000010822 17 16 -0.000593037 -0.000028137 -0.000598398 18 8 0.000090576 0.000027240 -0.000062044 19 8 -0.000408333 -0.000079980 -0.000330831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598398 RMS 0.000147787 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019904782 at pt 143 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.43168 # 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 1.838766 -0.416631 0.087928 2 6 0 1.305375 0.866718 0.618357 3 6 0 0.195514 0.784244 1.583764 4 6 0 -0.333517 -0.392907 1.969798 5 6 0 0.177952 -1.650187 1.437225 6 6 0 1.195881 -1.657552 0.555452 7 6 0 2.860772 -0.474303 -0.782198 8 6 0 1.789583 2.064065 0.247974 9 1 0 -0.176184 1.730384 1.978434 10 1 0 -1.155677 -0.448853 2.683276 11 1 0 -0.295744 -2.568778 1.780002 12 1 0 1.585168 -2.589249 0.142845 13 1 0 3.375457 0.395858 -1.162360 14 1 0 2.600569 2.191203 -0.453851 15 1 0 3.251226 -1.400861 -1.177444 16 1 0 1.412487 3.001166 0.628862 17 16 0 -1.723403 0.369266 -1.187411 18 8 0 -2.808248 0.643675 -0.333122 19 8 0 -1.189484 -0.743761 -1.861948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487564 0.000000 3 C 2.525847 1.473297 0.000000 4 C 2.874163 2.469618 1.347064 0.000000 5 C 2.469933 2.876880 2.438900 1.458076 0.000000 6 C 1.473691 2.527427 2.832053 2.436957 1.346758 7 C 1.343481 2.485790 3.779592 4.217059 3.675060 8 C 2.486340 1.343607 2.441994 3.675452 4.219874 9 H 3.499101 2.188776 1.090461 2.129130 3.441885 10 H 3.962772 3.471511 2.134285 1.090013 2.185042 11 H 3.471453 3.964295 3.394496 2.184460 1.088896 12 H 2.188058 3.499730 3.922734 3.441370 2.130145 13 H 2.141209 2.770903 4.219488 4.918237 4.600889 14 H 2.770319 2.140425 3.451912 4.600061 4.919504 15 H 2.136566 3.486138 4.662224 4.875601 4.042730 16 H 3.486497 2.137159 2.703258 4.045537 4.879816 17 S 3.864346 3.561145 3.396154 3.532797 3.818645 18 O 4.785005 4.228115 3.566062 3.535850 4.160928 19 O 3.616536 3.869093 4.015713 3.941834 3.684567 6 7 8 9 10 6 C 0.000000 7 C 2.441567 0.000000 8 C 3.781197 2.941429 0.000000 9 H 3.922441 4.658844 2.640091 0.000000 10 H 3.393878 5.304905 4.573840 2.491040 0.000000 11 H 2.134198 4.573324 5.306500 4.305400 2.459568 12 H 1.090802 2.637398 4.658988 5.013081 4.306660 13 H 3.452235 1.080095 2.699435 4.925414 6.002802 14 H 4.219568 2.698229 1.080009 3.720043 5.560651 15 H 2.700604 1.080363 4.021682 5.613501 5.935677 16 H 4.664328 4.020883 1.079554 2.441333 4.766415 17 S 3.958254 4.678724 4.156169 3.777447 3.996729 18 O 4.703005 5.795630 4.847188 3.667696 3.608776 19 O 3.516931 4.200362 4.605486 4.679392 4.554907 11 12 13 14 15 11 H 0.000000 12 H 2.493698 0.000000 13 H 5.560961 3.717467 0.000000 14 H 6.003012 4.923394 2.079832 0.000000 15 H 4.763560 2.435401 1.801073 3.721541 0.000000 16 H 5.938641 5.614158 3.721472 1.799957 5.101132 17 S 4.413145 4.633468 5.098991 4.749137 5.280187 18 O 4.593237 5.475441 6.243978 5.627142 6.450600 19 O 4.170523 3.888922 4.756769 4.996124 4.540951 16 17 18 19 16 H 0.000000 17 S 4.478789 0.000000 18 O 4.929278 1.407836 0.000000 19 O 5.196043 1.406733 2.623488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842729 0.7008611 0.6853481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1870913181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 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) = -0.131253618658E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066283 0.000015879 0.000071860 2 6 0.000104733 0.000011660 0.000125957 3 6 0.000179130 0.000002495 0.000195681 4 6 0.000164397 -0.000008208 0.000175343 5 6 0.000084553 0.000017226 0.000081762 6 6 0.000032644 0.000016627 0.000032859 7 6 0.000065492 0.000020898 0.000066922 8 6 0.000078683 0.000012215 0.000096409 9 1 0.000022644 -0.000004616 0.000020444 10 1 0.000020237 -0.000002171 0.000016863 11 1 0.000005223 0.000002682 0.000004838 12 1 -0.000004306 0.000007331 -0.000000696 13 1 0.000007223 0.000000312 0.000009177 14 1 -0.000002532 0.000000973 0.000006505 15 1 0.000002755 0.000003649 0.000003097 16 1 0.000010173 -0.000000465 0.000010261 17 16 -0.000541560 -0.000041086 -0.000542491 18 8 0.000094274 0.000023793 -0.000065428 19 8 -0.000390046 -0.000079194 -0.000309362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542491 RMS 0.000136736 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021370497 at pt 143 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.73490 # 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 1.842600 -0.415643 0.091935 2 6 0 1.311572 0.867378 0.625530 3 6 0 0.205787 0.784370 1.595538 4 6 0 -0.324206 -0.392786 1.980115 5 6 0 0.182560 -1.649534 1.441757 6 6 0 1.197808 -1.656508 0.556910 7 6 0 2.864564 -0.473061 -0.778258 8 6 0 1.794148 2.064914 0.253638 9 1 0 -0.162613 1.730147 1.994095 10 1 0 -1.143727 -0.449179 2.696534 11 1 0 -0.292359 -2.568100 1.782933 12 1 0 1.583674 -2.587783 0.140180 13 1 0 3.380990 0.397073 -1.156103 14 1 0 2.601872 2.192469 -0.451848 15 1 0 3.253433 -1.399358 -1.175653 16 1 0 1.418771 3.001785 0.636803 17 16 0 -1.733510 0.367846 -1.200198 18 8 0 -2.807337 0.645747 -0.333383 19 8 0 -1.206276 -0.747648 -1.875761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487567 0.000000 3 C 2.525868 1.473285 0.000000 4 C 2.874160 2.469552 1.347030 0.000000 5 C 2.469866 2.876758 2.438868 1.458099 0.000000 6 C 1.473671 2.527380 2.832091 2.437012 1.346748 7 C 1.343482 2.485795 3.779568 4.217027 3.675011 8 C 2.486294 1.343606 2.442004 3.675383 4.219712 9 H 3.499072 2.188736 1.090440 2.129121 3.441869 10 H 3.962728 3.471437 2.134251 1.089978 2.185029 11 H 3.471397 3.964176 3.394455 2.184465 1.088905 12 H 2.188050 3.499676 3.922761 3.441420 2.130149 13 H 2.141203 2.770901 4.219412 4.918152 4.600808 14 H 2.770278 2.140440 3.451921 4.599992 4.919329 15 H 2.136568 3.486140 4.662222 4.875608 4.042732 16 H 3.486448 2.137127 2.703226 4.045438 4.879645 17 S 3.882271 3.585435 3.427900 3.560771 3.836804 18 O 4.788461 4.234861 3.580344 3.549192 4.166403 19 O 3.643858 3.899272 4.048569 3.971367 3.707855 6 7 8 9 10 6 C 0.000000 7 C 2.441577 0.000000 8 C 3.781082 2.941414 0.000000 9 H 3.922458 4.658741 2.640109 0.000000 10 H 3.393880 5.304823 4.573786 2.491078 0.000000 11 H 2.134181 4.573298 5.306325 4.305387 2.459537 12 H 1.090793 2.637472 4.658837 5.013086 4.306656 13 H 3.452230 1.080090 2.699468 4.925236 6.002668 14 H 4.219433 2.698258 1.079999 3.720048 5.560587 15 H 2.700647 1.080356 4.021637 5.613419 5.935629 16 H 4.664214 4.020854 1.079560 2.441327 4.766345 17 S 3.972161 4.693340 4.175890 3.811442 4.024909 18 O 4.704698 5.798285 4.851010 3.686142 3.625859 19 O 3.538861 4.225121 4.631133 4.712163 4.582453 11 12 13 14 15 11 H 0.000000 12 H 2.493697 0.000000 13 H 5.560906 3.717534 0.000000 14 H 6.002820 4.923213 2.080011 0.000000 15 H 4.763594 2.435542 1.801061 3.721511 0.000000 16 H 5.938451 5.614008 3.721469 1.799967 5.101082 17 S 4.426711 4.640696 5.114773 4.762858 5.290861 18 O 4.597034 5.473659 6.247727 5.627248 6.451728 19 O 4.187521 3.903067 4.782395 5.017351 4.561127 16 17 18 19 16 H 0.000000 17 S 4.499898 0.000000 18 O 4.934791 1.407729 0.000000 19 O 5.221311 1.406658 2.623714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797895 0.6961406 0.6804660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8126573220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131929732589E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059329 0.000016739 0.000065697 2 6 0.000097701 0.000012784 0.000118718 3 6 0.000169370 0.000003854 0.000184130 4 6 0.000153217 -0.000006862 0.000161521 5 6 0.000072012 0.000020773 0.000069820 6 6 0.000022574 0.000018810 0.000023683 7 6 0.000061760 0.000021298 0.000063680 8 6 0.000074780 0.000013552 0.000091730 9 1 0.000022250 -0.000005411 0.000018964 10 1 0.000019459 -0.000002203 0.000015226 11 1 0.000004014 0.000003426 0.000003685 12 1 -0.000005543 0.000008580 -0.000001012 13 1 0.000006842 -0.000000187 0.000009267 14 1 -0.000002926 0.000001044 0.000006659 15 1 0.000002388 0.000003921 0.000002936 16 1 0.000009948 -0.000000559 0.000009673 17 16 -0.000489664 -0.000053771 -0.000487921 18 8 0.000095945 0.000020856 -0.000068038 19 8 -0.000373456 -0.000076645 -0.000288417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489664 RMS 0.000125945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022927800 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.03812 # 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 1.846331 -0.414508 0.095862 2 6 0 1.317836 0.868172 0.632783 3 6 0 0.216224 0.784610 1.607466 4 6 0 -0.314929 -0.392529 1.990385 5 6 0 0.186770 -1.648690 1.445887 6 6 0 1.199289 -1.655267 0.557929 7 6 0 2.868413 -0.471708 -0.774208 8 6 0 1.798824 2.065900 0.259459 9 1 0 -0.148611 1.729990 2.010173 10 1 0 -1.131714 -0.449386 2.709836 11 1 0 -0.289600 -2.567197 1.785227 12 1 0 1.581458 -2.586076 0.136797 13 1 0 3.386849 0.398357 -1.149439 14 1 0 2.603198 2.193882 -0.449752 15 1 0 3.255577 -1.397735 -1.173871 16 1 0 1.425284 3.002529 0.645019 17 16 0 -1.743276 0.366103 -1.212617 18 8 0 -2.806174 0.647844 -0.333816 19 8 0 -1.223543 -0.751860 -1.889778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487569 0.000000 3 C 2.525883 1.473275 0.000000 4 C 2.874152 2.469488 1.346999 0.000000 5 C 2.469801 2.876637 2.438837 1.458123 0.000000 6 C 1.473652 2.527331 2.832127 2.437067 1.346739 7 C 1.343482 2.485799 3.779526 4.216979 3.674958 8 C 2.486251 1.343604 2.442018 3.675314 4.219539 9 H 3.499037 2.188698 1.090423 2.129118 3.441858 10 H 3.962679 3.471368 2.134221 1.089944 2.185017 11 H 3.471343 3.964056 3.394417 2.184471 1.088915 12 H 2.188044 3.499618 3.922786 3.441470 2.130155 13 H 2.141196 2.770895 4.219311 4.918044 4.600720 14 H 2.770242 2.140455 3.451933 4.599920 4.919140 15 H 2.136570 3.486141 4.662203 4.875600 4.042733 16 H 3.486402 2.137095 2.703201 4.045340 4.879462 17 S 3.899584 3.609430 3.459430 3.588164 3.853844 18 O 4.791557 4.241499 3.594741 3.562385 4.171226 19 O 3.671607 3.930194 4.082204 4.001296 3.730945 6 7 8 9 10 6 C 0.000000 7 C 2.441593 0.000000 8 C 3.780953 2.941418 0.000000 9 H 3.922475 4.658614 2.640140 0.000000 10 H 3.393881 5.304722 4.573736 2.491124 0.000000 11 H 2.134167 4.573273 5.306135 4.305380 2.459509 12 H 1.090784 2.637563 4.658666 5.013093 4.306654 13 H 3.452230 1.080087 2.699540 4.925025 6.002506 14 H 4.219281 2.698329 1.079990 3.720065 5.560524 15 H 2.700699 1.080349 4.021608 5.613315 5.935559 16 H 4.664088 4.020839 1.079567 2.441341 4.766279 17 S 3.984904 4.707633 4.195568 3.845714 4.052735 18 O 4.705663 5.800714 4.854777 3.705126 3.643013 19 O 3.560552 4.250540 4.657649 4.746017 4.610463 11 12 13 14 15 11 H 0.000000 12 H 2.493699 0.000000 13 H 5.560850 3.717618 0.000000 14 H 6.002607 4.923006 2.080284 0.000000 15 H 4.763631 2.435709 1.801049 3.721514 0.000000 16 H 5.938245 5.613839 3.721495 1.799977 5.101045 17 S 4.438974 4.646518 5.130616 4.776461 5.301053 18 O 4.599997 5.470925 6.251481 5.627164 6.452513 19 O 4.203969 3.916552 4.809035 5.039347 4.581724 16 17 18 19 16 H 0.000000 17 S 4.521208 0.000000 18 O 4.940434 1.407630 0.000000 19 O 5.247563 1.406596 2.623912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754816 0.6915066 0.6756572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4443345885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 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) = -0.132556096348E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053040 0.000017294 0.000059902 2 6 0.000090840 0.000013573 0.000111364 3 6 0.000158988 0.000004852 0.000171949 4 6 0.000141877 -0.000005756 0.000147255 5 6 0.000060463 0.000023955 0.000058831 6 6 0.000014179 0.000020753 0.000015730 7 6 0.000058254 0.000021539 0.000060428 8 6 0.000071110 0.000014680 0.000087146 9 1 0.000021708 -0.000006234 0.000017353 10 1 0.000018566 -0.000002250 0.000013540 11 1 0.000002957 0.000004175 0.000002645 12 1 -0.000006526 0.000009791 -0.000001146 13 1 0.000006385 -0.000000746 0.000009316 14 1 -0.000003180 0.000001114 0.000006800 15 1 0.000002076 0.000004181 0.000002798 16 1 0.000009708 -0.000000671 0.000009075 17 16 -0.000437887 -0.000066300 -0.000435692 18 8 0.000095757 0.000018297 -0.000069801 19 8 -0.000358315 -0.000072245 -0.000267493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437887 RMS 0.000115517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024627344 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.34134 # 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 1.849974 -0.413223 0.099709 2 6 0 1.324167 0.869105 0.640108 3 6 0 0.226793 0.784962 1.619499 4 6 0 -0.305724 -0.392135 2.000550 5 6 0 0.190578 -1.647651 1.449594 6 6 0 1.200347 -1.653820 0.558519 7 6 0 2.872335 -0.470241 -0.770044 8 6 0 1.803632 2.067023 0.265452 9 1 0 -0.134230 1.729908 2.026595 10 1 0 -1.119701 -0.449474 2.723089 11 1 0 -0.287471 -2.566060 1.786864 12 1 0 1.578569 -2.584116 0.132738 13 1 0 3.393042 0.399710 -1.142372 14 1 0 2.604597 2.195447 -0.447514 15 1 0 3.257684 -1.395989 -1.172086 16 1 0 1.432037 3.003401 0.653516 17 16 0 -1.752654 0.364022 -1.224609 18 8 0 -2.804783 0.649978 -0.334432 19 8 0 -1.241358 -0.756401 -1.904021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487572 0.000000 3 C 2.525891 1.473267 0.000000 4 C 2.874139 2.469427 1.346971 0.000000 5 C 2.469736 2.876516 2.438808 1.458145 0.000000 6 C 1.473636 2.527278 2.832163 2.437120 1.346732 7 C 1.343482 2.485800 3.779463 4.216912 3.674902 8 C 2.486210 1.343601 2.442037 3.675243 4.219353 9 H 3.498995 2.188663 1.090407 2.129121 3.441850 10 H 3.962625 3.471303 2.134195 1.089912 2.185005 11 H 3.471292 3.963934 3.394381 2.184478 1.088925 12 H 2.188042 3.499554 3.922811 3.441520 2.130163 13 H 2.141188 2.770887 4.219180 4.917911 4.600625 14 H 2.770211 2.140469 3.451950 4.599844 4.918933 15 H 2.136572 3.486142 4.662166 4.875573 4.042731 16 H 3.486359 2.137063 2.703185 4.045242 4.879267 17 S 3.916230 3.633057 3.490609 3.614835 3.869669 18 O 4.794334 4.248055 3.609227 3.575393 4.175408 19 O 3.699870 3.961916 4.116608 4.031597 3.753865 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780809 2.941443 0.000000 9 H 3.922494 4.658463 2.640185 0.000000 10 H 3.393882 5.304597 4.573687 2.491177 0.000000 11 H 2.134154 4.573249 5.305927 4.305380 2.459483 12 H 1.090776 2.637672 4.658473 5.013101 4.306654 13 H 3.452235 1.080083 2.699653 4.924776 6.002312 14 H 4.219108 2.698445 1.079980 3.720095 5.560460 15 H 2.700760 1.080343 4.021596 5.613187 5.935467 16 H 4.663948 4.020843 1.079575 2.441377 4.766219 17 S 3.996429 4.721562 4.215171 3.880112 4.080040 18 O 4.705944 5.802957 4.858536 3.724588 3.660155 19 O 3.582092 4.276711 4.685115 4.780921 4.638874 11 12 13 14 15 11 H 0.000000 12 H 2.493704 0.000000 13 H 5.560790 3.717720 0.000000 14 H 6.002370 4.922769 2.080660 0.000000 15 H 4.763672 2.435906 1.801039 3.721551 0.000000 16 H 5.938020 5.613647 3.721554 1.799987 5.101024 17 S 4.449844 4.650910 5.146477 4.789951 5.310733 18 O 4.602136 5.467302 6.255273 5.626958 6.452996 19 O 4.219881 3.929494 4.836772 5.062231 4.602845 16 17 18 19 16 H 0.000000 17 S 4.542679 0.000000 18 O 4.946240 1.407537 0.000000 19 O 5.274860 1.406546 2.624083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713690 0.6869568 0.6709249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0822581650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 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) = -0.133134427625E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047383 0.000017561 0.000054464 2 6 0.000084197 0.000014048 0.000103980 3 6 0.000148205 0.000005497 0.000159439 4 6 0.000130543 -0.000004834 0.000132798 5 6 0.000049849 0.000026777 0.000048753 6 6 0.000007308 0.000022470 0.000008845 7 6 0.000054946 0.000021630 0.000057178 8 6 0.000067702 0.000015615 0.000082699 9 1 0.000021032 -0.000007079 0.000015657 10 1 0.000017572 -0.000002308 0.000011847 11 1 0.000002052 0.000004933 0.000001715 12 1 -0.000007273 0.000010940 -0.000001132 13 1 0.000005849 -0.000001355 0.000009322 14 1 -0.000003296 0.000001184 0.000006927 15 1 0.000001822 0.000004426 0.000002681 16 1 0.000009446 -0.000000804 0.000008467 17 16 -0.000386866 -0.000078831 -0.000386740 18 8 0.000093922 0.000016064 -0.000070678 19 8 -0.000344391 -0.000065935 -0.000246221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386866 RMS 0.000105568 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026554157 at pt 286 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.64455 # 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 1.853542 -0.411782 0.103479 2 6 0 1.330568 0.870177 0.647496 3 6 0 0.237462 0.785426 1.631585 4 6 0 -0.296633 -0.391603 2.010546 5 6 0 0.193974 -1.646407 1.452851 6 6 0 1.201001 -1.652159 0.558686 7 6 0 2.876342 -0.468658 -0.765764 8 6 0 1.808600 2.068287 0.271637 9 1 0 -0.119522 1.729896 2.043285 10 1 0 -1.107759 -0.449446 2.736197 11 1 0 -0.285978 -2.564679 1.787821 12 1 0 1.575057 -2.581893 0.128044 13 1 0 3.399573 0.401132 -1.134909 14 1 0 2.606123 2.197168 -0.445080 15 1 0 3.259776 -1.394114 -1.170286 16 1 0 1.439048 3.004402 0.662306 17 16 0 -1.761598 0.361589 -1.236121 18 8 0 -2.803189 0.652157 -0.335243 19 8 0 -1.259782 -0.761271 -1.918492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487574 0.000000 3 C 2.525892 1.473260 0.000000 4 C 2.874120 2.469368 1.346947 0.000000 5 C 2.469670 2.876394 2.438780 1.458168 0.000000 6 C 1.473621 2.527222 2.832197 2.437172 1.346725 7 C 1.343480 2.485800 3.779378 4.216824 3.674839 8 C 2.486170 1.343597 2.442062 3.675169 4.219152 9 H 3.498945 2.188631 1.090393 2.129130 3.441848 10 H 3.962566 3.471241 2.134173 1.089881 2.184995 11 H 3.471242 3.963811 3.394348 2.184486 1.088936 12 H 2.188044 3.499484 3.922834 3.441571 2.130173 13 H 2.141179 2.770876 4.219019 4.917750 4.600521 14 H 2.770184 2.140483 3.451972 4.599764 4.918707 15 H 2.136573 3.486142 4.662109 4.875528 4.042727 16 H 3.486318 2.137032 2.703177 4.045144 4.879057 17 S 3.932159 3.656251 3.521309 3.640640 3.884184 18 O 4.796831 4.254558 3.623773 3.588172 4.178955 19 O 3.728712 3.994475 4.151754 4.062222 3.776616 6 7 8 9 10 6 C 0.000000 7 C 2.441641 0.000000 8 C 3.780647 2.941491 0.000000 9 H 3.922513 4.658283 2.640246 0.000000 10 H 3.393883 5.304447 4.573640 2.491238 0.000000 11 H 2.134144 4.573223 5.305699 4.305385 2.459461 12 H 1.090768 2.637801 4.658254 5.013109 4.306657 13 H 3.452244 1.080081 2.699811 4.924487 6.002082 14 H 4.218914 2.698609 1.079971 3.720141 5.560396 15 H 2.700831 1.080337 4.021602 5.613033 5.935349 16 H 4.663793 4.020864 1.079584 2.441436 4.766163 17 S 4.006683 4.735086 4.234674 3.914483 4.106652 18 O 4.705584 5.805054 4.862338 3.744461 3.677194 19 O 3.603546 4.303710 4.713601 4.816823 4.667599 11 12 13 14 15 11 H 0.000000 12 H 2.493714 0.000000 13 H 5.560726 3.717841 0.000000 14 H 6.002107 4.922499 2.081148 0.000000 15 H 4.763716 2.436135 1.801028 3.721626 0.000000 16 H 5.937774 5.613432 3.721648 1.799998 5.101019 17 S 4.459229 4.653848 5.162316 4.803341 5.319871 18 O 4.603453 5.462852 6.259133 5.626703 6.453222 19 O 4.235249 3.941990 4.865673 5.086111 4.624576 16 17 18 19 16 H 0.000000 17 S 4.564276 0.000000 18 O 4.952246 1.407452 0.000000 19 O 5.303253 1.406508 2.624226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674725 0.6824898 0.6662732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7266840949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 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) = -0.133666785370E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 0.000042313 0.000017562 0.000049370 2 6 0.000077859 0.000014222 0.000096672 3 6 0.000137185 0.000005804 0.000146875 4 6 0.000119379 -0.000004043 0.000118397 5 6 0.000040159 0.000029243 0.000039609 6 6 0.000001822 0.000023972 0.000002882 7 6 0.000051816 0.000021587 0.000053945 8 6 0.000064549 0.000016356 0.000078414 9 1 0.000020250 -0.000007926 0.000013922 10 1 0.000016494 -0.000002369 0.000010190 11 1 0.000001286 0.000005696 0.000000878 12 1 -0.000007809 0.000012014 -0.000001018 13 1 0.000005251 -0.000002015 0.000009298 14 1 -0.000003284 0.000001258 0.000007006 15 1 0.000001606 0.000004659 0.000002576 16 1 0.000009183 -0.000000954 0.000007875 17 16 -0.000337346 -0.000091460 -0.000341929 18 8 0.000090714 0.000014069 -0.000070658 19 8 -0.000331427 -0.000057674 -0.000224305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341929 RMS 0.000096223 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028864242 at pt 286 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.94776 # 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 1.857049 -0.410183 0.107169 2 6 0 1.337045 0.871390 0.654936 3 6 0 0.248197 0.786000 1.643673 4 6 0 -0.287699 -0.390930 2.020310 5 6 0 0.196947 -1.644954 1.455631 6 6 0 1.201269 -1.650276 0.558436 7 6 0 2.880449 -0.466958 -0.761369 8 6 0 1.813754 2.069693 0.278033 9 1 0 -0.104543 1.729947 2.060171 10 1 0 -1.095960 -0.449302 2.749064 11 1 0 -0.285133 -2.563044 1.788070 12 1 0 1.570967 -2.579392 0.122746 13 1 0 3.406449 0.402620 -1.127057 14 1 0 2.607833 2.199049 -0.442399 15 1 0 3.261873 -1.392109 -1.168466 16 1 0 1.446337 3.005531 0.671400 17 16 0 -1.770072 0.358792 -1.247105 18 8 0 -2.801418 0.654386 -0.336253 19 8 0 -1.278858 -0.766470 -1.933170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487576 0.000000 3 C 2.525886 1.473256 0.000000 4 C 2.874095 2.469311 1.346924 0.000000 5 C 2.469604 2.876269 2.438754 1.458191 0.000000 6 C 1.473607 2.527162 2.832230 2.437223 1.346718 7 C 1.343476 2.485798 3.779270 4.216714 3.674771 8 C 2.486132 1.343591 2.442092 3.675092 4.218934 9 H 3.498888 2.188603 1.090382 2.129145 3.441849 10 H 3.962499 3.471184 2.134155 1.089851 2.184985 11 H 3.471193 3.963684 3.394317 2.184495 1.088948 12 H 2.188048 3.499407 3.922857 3.441621 2.130185 13 H 2.141169 2.770863 4.218825 4.917558 4.600407 14 H 2.770161 2.140496 3.451998 4.599678 4.918460 15 H 2.136575 3.486142 4.662030 4.875461 4.042720 16 H 3.486279 2.137001 2.703179 4.045045 4.878832 17 S 3.947326 3.678952 3.551410 3.665449 3.897299 18 O 4.799087 4.261035 3.638348 3.600674 4.181866 19 O 3.758169 4.027881 4.187585 4.093096 3.799171 6 7 8 9 10 6 C 0.000000 7 C 2.441673 0.000000 8 C 3.780467 2.941563 0.000000 9 H 3.922533 4.658074 2.640323 0.000000 10 H 3.393884 5.304270 4.573595 2.491307 0.000000 11 H 2.134137 4.573196 5.305449 4.305395 2.459442 12 H 1.090761 2.637950 4.658010 5.013119 4.306661 13 H 3.452258 1.080079 2.700017 4.924154 6.001815 14 H 4.218695 2.698824 1.079962 3.720202 5.560332 15 H 2.700912 1.080332 4.021627 5.612850 5.935203 16 H 4.663620 4.020905 1.079595 2.441522 4.766113 17 S 4.015619 4.748172 4.254061 3.948687 4.132410 18 O 4.704619 5.807042 4.866235 3.764680 3.694035 19 O 3.624947 4.331588 4.743152 4.853647 4.696527 11 12 13 14 15 11 H 0.000000 12 H 2.493728 0.000000 13 H 5.560657 3.717983 0.000000 14 H 6.001814 4.922192 2.081754 0.000000 15 H 4.763764 2.436398 1.801019 3.721740 0.000000 16 H 5.937505 5.613192 3.721778 1.800010 5.101030 17 S 4.467041 4.655315 5.178098 4.816653 5.328443 18 O 4.603943 5.457633 6.263096 5.626477 6.453233 19 O 4.250035 3.954109 4.895783 5.111073 4.646981 16 17 18 19 16 H 0.000000 17 S 4.585976 0.000000 18 O 4.958495 1.407374 0.000000 19 O 5.332773 1.406482 2.624341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638136 0.6781055 0.6617065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3780039544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 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) = -0.134155537933E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037789 0.000017304 0.000044616 2 6 0.000071868 0.000014116 0.000089521 3 6 0.000126133 0.000005767 0.000134510 4 6 0.000108544 -0.000003325 0.000104271 5 6 0.000031355 0.000031354 0.000031369 6 6 -0.000002422 0.000025287 -0.000002279 7 6 0.000048839 0.000021420 0.000050744 8 6 0.000061671 0.000016918 0.000074338 9 1 0.000019382 -0.000008768 0.000012195 10 1 0.000015348 -0.000002423 0.000008605 11 1 0.000000660 0.000006463 0.000000133 12 1 -0.000008146 0.000012999 -0.000000824 13 1 0.000004594 -0.000002715 0.000009252 14 1 -0.000003148 0.000001333 0.000007041 15 1 0.000001427 0.000004878 0.000002479 16 1 0.000008913 -0.000001125 0.000007293 17 16 -0.000290154 -0.000104257 -0.000301849 18 8 0.000086494 0.000012287 -0.000069829 19 8 -0.000319146 -0.000047512 -0.000201585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319146 RMS 0.000087599 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031812682 at pt 286 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.25096 # 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 1.860507 -0.408421 0.110779 2 6 0 1.343600 0.872745 0.662418 3 6 0 0.258962 0.786682 1.655711 4 6 0 -0.278967 -0.390117 2.029778 5 6 0 0.199485 -1.643283 1.457900 6 6 0 1.201171 -1.648163 0.557769 7 6 0 2.884666 -0.465138 -0.756861 8 6 0 1.819127 2.071241 0.284661 9 1 0 -0.089349 1.730057 2.077178 10 1 0 -1.084382 -0.449044 2.761588 11 1 0 -0.284945 -2.561147 1.787579 12 1 0 1.566347 -2.576606 0.116876 13 1 0 3.413672 0.404173 -1.118826 14 1 0 2.609792 2.201089 -0.439416 15 1 0 3.263993 -1.389969 -1.166623 16 1 0 1.453932 3.006786 0.680815 17 16 0 -1.778047 0.355617 -1.257528 18 8 0 -2.799492 0.656673 -0.337464 19 8 0 -1.298606 -0.771997 -1.948013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487578 0.000000 3 C 2.525873 1.473253 0.000000 4 C 2.874064 2.469254 1.346904 0.000000 5 C 2.469538 2.876141 2.438729 1.458213 0.000000 6 C 1.473596 2.527096 2.832262 2.437273 1.346713 7 C 1.343472 2.485794 3.779137 4.216582 3.674696 8 C 2.486096 1.343584 2.442127 3.675012 4.218699 9 H 3.498822 2.188578 1.090372 2.129165 3.441854 10 H 3.962426 3.471129 2.134141 1.089822 2.184977 11 H 3.471146 3.963554 3.394287 2.184506 1.088960 12 H 2.188057 3.499322 3.922878 3.441673 2.130199 13 H 2.141158 2.770847 4.218597 4.917335 4.600282 14 H 2.770141 2.140509 3.452029 4.599586 4.918189 15 H 2.136578 3.486141 4.661930 4.875372 4.042710 16 H 3.486242 2.136970 2.703190 4.044946 4.878590 17 S 3.961704 3.701121 3.580808 3.689138 3.908937 18 O 4.801139 4.267512 3.652915 3.612845 4.184136 19 O 3.788246 4.062115 4.224018 4.124114 3.821474 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780268 2.941659 0.000000 9 H 3.922553 4.657835 2.640418 0.000000 10 H 3.393886 5.304064 4.573551 2.491383 0.000000 11 H 2.134131 4.573168 5.305177 4.305411 2.459425 12 H 1.090755 2.638120 4.657738 5.013129 4.306668 13 H 3.452276 1.080077 2.700272 4.923776 6.001507 14 H 4.218451 2.699091 1.079953 3.720279 5.560266 15 H 2.701005 1.080327 4.021671 5.612639 5.935028 16 H 4.663430 4.020966 1.079606 2.441635 4.766069 17 S 4.023205 4.760798 4.273332 3.982593 4.157156 18 O 4.703086 5.808959 4.870285 3.785171 3.710570 19 O 3.646299 4.360363 4.773792 4.891292 4.725519 11 12 13 14 15 11 H 0.000000 12 H 2.493747 0.000000 13 H 5.560583 3.718146 0.000000 14 H 6.001492 4.921849 2.082481 0.000000 15 H 4.763815 2.436694 1.801009 3.721896 0.000000 16 H 5.937213 5.612925 3.721947 1.800022 5.101059 17 S 4.473203 4.655308 5.193799 4.829928 5.336432 18 O 4.603598 5.451703 6.267192 5.626364 6.453069 19 O 4.264178 3.965897 4.927118 5.137186 4.670094 16 17 18 19 16 H 0.000000 17 S 4.607771 0.000000 18 O 4.965031 1.407304 0.000000 19 O 5.363432 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604143 0.6738045 0.6572289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0367149505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 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) = -0.134603281906E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033765 0.000016813 0.000040188 2 6 0.000066280 0.000013753 0.000082602 3 6 0.000115172 0.000005398 0.000122540 4 6 0.000098181 -0.000002633 0.000090625 5 6 0.000023428 0.000033116 0.000024038 6 6 -0.000005549 0.000026424 -0.000006740 7 6 0.000046001 0.000021141 0.000047596 8 6 0.000059058 0.000017293 0.000070496 9 1 0.000018444 -0.000009587 0.000010507 10 1 0.000014154 -0.000002464 0.000007125 11 1 0.000000168 0.000007234 -0.000000530 12 1 -0.000008309 0.000013884 -0.000000588 13 1 0.000003888 -0.000003452 0.000009187 14 1 -0.000002894 0.000001412 0.000007016 15 1 0.000001275 0.000005085 0.000002386 16 1 0.000008649 -0.000001315 0.000006740 17 16 -0.000246109 -0.000117080 -0.000266796 18 8 0.000081623 0.000010660 -0.000068319 19 8 -0.000307225 -0.000035682 -0.000178074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307225 RMS 0.000079792 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035705515 at pt 382 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.55416 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55416 2 -0.01986 -14.25096 3 -0.01981 -13.94776 4 -0.01975 -13.64455 5 -0.01970 -13.34134 6 -0.01963 -13.03812 7 -0.01957 -12.73490 8 -0.01949 -12.43168 9 -0.01942 -12.12846 10 -0.01933 -11.82523 11 -0.01924 -11.52201 12 -0.01915 -11.21879 13 -0.01905 -10.91558 14 -0.01894 -10.61236 15 -0.01883 -10.30915 16 -0.01871 -10.00594 17 -0.01858 -9.70272 18 -0.01844 -9.39950 19 -0.01829 -9.09628 20 -0.01812 -8.79306 21 -0.01795 -8.48983 22 -0.01775 -8.18660 23 -0.01754 -7.88337 24 -0.01732 -7.58014 25 -0.01707 -7.27691 26 -0.01680 -6.97369 27 -0.01650 -6.67047 28 -0.01618 -6.36725 29 -0.01582 -6.06404 30 -0.01544 -5.76084 31 -0.01501 -5.45763 32 -0.01455 -5.15443 33 -0.01404 -4.85123 34 -0.01349 -4.54801 35 -0.01289 -4.24480 36 -0.01222 -3.94157 37 -0.01150 -3.63834 38 -0.01071 -3.33511 39 -0.00985 -3.03187 40 -0.00891 -2.72864 41 -0.00791 -2.42540 42 -0.00683 -2.12218 43 -0.00569 -1.81896 44 -0.00451 -1.51576 45 -0.00330 -1.21257 46 -0.00213 -0.90939 47 -0.00109 -0.60624 48 -0.00031 -0.30313 49 0.00000 0.00000 50 -0.00040 0.30319 51 -0.00176 0.60635 52 -0.00421 0.90955 53 -0.00771 1.21276 54 -0.01202 1.51597 55 -0.01678 1.81916 56 -0.02156 2.12229 57 -0.02596 2.42524 58 -0.02969 2.72781 59 -0.03265 3.02993 60 -0.03490 3.33196 61 -0.03654 3.63371 62 -0.03770 3.93491 63 -0.03853 4.23654 64 -0.03914 4.53860 65 -0.03957 4.84048 66 -0.03989 5.14217 67 -0.04011 5.44406 68 -0.04028 5.74638 69 -0.04040 6.04908 70 -0.04048 6.35170 71 -0.04052 6.65062 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860507 -0.408421 0.110779 2 6 0 1.343600 0.872745 0.662418 3 6 0 0.258962 0.786682 1.655711 4 6 0 -0.278967 -0.390117 2.029778 5 6 0 0.199485 -1.643283 1.457900 6 6 0 1.201171 -1.648163 0.557769 7 6 0 2.884666 -0.465138 -0.756861 8 6 0 1.819127 2.071241 0.284661 9 1 0 -0.089349 1.730057 2.077178 10 1 0 -1.084382 -0.449044 2.761588 11 1 0 -0.284945 -2.561147 1.787579 12 1 0 1.566347 -2.576606 0.116876 13 1 0 3.413672 0.404173 -1.118826 14 1 0 2.609792 2.201089 -0.439416 15 1 0 3.263993 -1.389969 -1.166623 16 1 0 1.453932 3.006786 0.680815 17 16 0 -1.778047 0.355617 -1.257528 18 8 0 -2.799492 0.656673 -0.337464 19 8 0 -1.298606 -0.771997 -1.948013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487578 0.000000 3 C 2.525873 1.473253 0.000000 4 C 2.874064 2.469254 1.346904 0.000000 5 C 2.469538 2.876141 2.438729 1.458213 0.000000 6 C 1.473596 2.527096 2.832262 2.437273 1.346713 7 C 1.343472 2.485794 3.779137 4.216582 3.674696 8 C 2.486096 1.343584 2.442127 3.675012 4.218699 9 H 3.498822 2.188578 1.090372 2.129165 3.441854 10 H 3.962426 3.471129 2.134141 1.089822 2.184977 11 H 3.471146 3.963554 3.394287 2.184506 1.088960 12 H 2.188057 3.499322 3.922878 3.441673 2.130199 13 H 2.141158 2.770847 4.218597 4.917335 4.600282 14 H 2.770141 2.140509 3.452029 4.599586 4.918189 15 H 2.136578 3.486141 4.661930 4.875372 4.042710 16 H 3.486242 2.136970 2.703190 4.044946 4.878590 17 S 3.961704 3.701121 3.580808 3.689138 3.908937 18 O 4.801139 4.267512 3.652915 3.612845 4.184136 19 O 3.788246 4.062115 4.224018 4.124114 3.821474 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780268 2.941659 0.000000 9 H 3.922553 4.657835 2.640418 0.000000 10 H 3.393886 5.304064 4.573551 2.491383 0.000000 11 H 2.134131 4.573168 5.305177 4.305411 2.459425 12 H 1.090755 2.638120 4.657738 5.013129 4.306668 13 H 3.452276 1.080077 2.700272 4.923776 6.001507 14 H 4.218451 2.699091 1.079953 3.720279 5.560266 15 H 2.701005 1.080327 4.021671 5.612639 5.935028 16 H 4.663430 4.020966 1.079606 2.441635 4.766069 17 S 4.023205 4.760798 4.273332 3.982593 4.157156 18 O 4.703086 5.808959 4.870285 3.785171 3.710570 19 O 3.646299 4.360363 4.773792 4.891292 4.725519 11 12 13 14 15 11 H 0.000000 12 H 2.493747 0.000000 13 H 5.560583 3.718146 0.000000 14 H 6.001492 4.921849 2.082481 0.000000 15 H 4.763815 2.436694 1.801009 3.721896 0.000000 16 H 5.937213 5.612925 3.721947 1.800022 5.101059 17 S 4.473203 4.655308 5.193799 4.829928 5.336432 18 O 4.603598 5.451703 6.267192 5.626364 6.453069 19 O 4.264178 3.965897 4.927118 5.137186 4.670094 16 17 18 19 16 H 0.000000 17 S 4.607771 0.000000 18 O 4.965031 1.407304 0.000000 19 O 5.363432 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604143 0.6738045 0.6572289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 2 1PX -0.00212 0.00080 -0.04964 -0.11772 0.07128 3 1PY 0.00019 0.00026 0.01427 -0.10815 -0.17647 4 1PZ 0.00052 0.00062 0.04398 0.09262 -0.07549 5 2 C 1S 0.00467 -0.00118 0.39662 -0.30005 -0.30264 6 1PX -0.00232 -0.00078 -0.01891 -0.12522 0.07423 7 1PY -0.00134 0.00104 -0.06325 -0.08138 -0.17602 8 1PZ -0.00016 0.00120 0.01038 0.10985 -0.07622 9 3 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 10 1PX -0.00165 -0.00188 0.04183 -0.10039 -0.02525 11 1PY -0.00223 0.00015 -0.09910 -0.14041 -0.01923 12 1PZ -0.00249 -0.00013 -0.05015 0.07806 0.02462 13 4 C 1S 0.00693 0.00204 0.33218 0.37223 -0.17147 14 1PX -0.00008 -0.00101 0.09144 0.03972 -0.01564 15 1PY 0.00087 0.00148 0.01929 -0.03686 -0.14314 16 1PZ -0.00360 -0.00036 -0.08296 -0.04130 0.00111 17 5 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 18 1PX -0.00053 -0.00077 0.06144 0.00040 0.09576 19 1PY 0.00246 0.00022 0.09915 0.06867 -0.05844 20 1PZ -0.00161 0.00124 -0.04481 0.00680 -0.09173 21 6 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 22 1PX -0.00187 0.00047 -0.03544 -0.13770 0.02857 23 1PY 0.00173 -0.00090 0.10380 -0.04088 0.02274 24 1PZ 0.00027 0.00070 0.04344 0.11851 -0.02102 25 7 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 26 1PX -0.00077 0.00105 -0.08189 0.07375 -0.07967 27 1PY 0.00006 -0.00002 0.00970 -0.04143 -0.04783 28 1PZ 0.00038 -0.00049 0.06994 -0.06492 0.06302 29 8 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 30 1PX -0.00081 -0.00015 -0.03607 0.01260 0.06912 31 1PY -0.00094 0.00051 -0.09951 0.10737 0.06287 32 1PZ 0.00014 0.00029 0.02736 -0.00637 -0.05985 33 9 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 34 10 H 1S 0.00247 0.00134 0.09713 0.14261 -0.06860 35 11 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 36 12 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 37 13 H 1S 0.00026 -0.00070 0.06894 -0.14853 0.09364 38 14 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09074 39 15 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 40 16 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 41 17 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 42 1PX -0.10949 -0.28313 0.00756 0.00229 -0.00481 43 1PY -0.17142 0.26803 0.00274 -0.00185 -0.00056 44 1PZ 0.04498 0.30361 0.00668 0.00211 -0.00137 45 1D 0 0.00120 0.01813 0.00015 0.00008 -0.00011 46 1D+1 -0.08018 -0.03572 0.00150 0.00074 -0.00067 47 1D-1 0.06867 -0.02885 -0.00139 -0.00046 -0.00007 48 1D+2 -0.00219 0.05794 0.00027 -0.00029 0.00042 49 1D-2 -0.05618 0.01295 0.00090 0.00027 -0.00020 50 18 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 51 1PX 0.17786 0.13668 -0.00015 -0.00020 -0.00061 52 1PY -0.08347 -0.02115 0.00093 -0.00027 -0.00065 53 1PZ -0.16844 -0.11830 0.00397 0.00240 -0.00220 54 19 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 55 1PX 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1.09018 6 1PX 0.94946 7 1PY 0.95186 8 1PZ 0.94756 9 3 C 1S 1.11421 10 1PX 1.00763 11 1PY 1.05429 12 1PZ 1.01903 13 4 C 1S 1.10906 14 1PX 1.02452 15 1PY 0.97111 16 1PZ 1.01748 17 5 C 1S 1.10790 18 1PX 1.00827 19 1PY 1.03888 20 1PZ 1.00231 21 6 C 1S 1.11449 22 1PX 0.99375 23 1PY 1.04313 24 1PZ 0.99892 25 7 C 1S 1.12461 26 1PX 1.03761 27 1PY 1.15296 28 1PZ 1.03422 29 8 C 1S 1.12377 30 1PX 1.09461 31 1PY 1.06266 32 1PZ 1.09394 33 9 H 1S 0.84424 34 10 H 1S 0.84924 35 11 H 1S 0.84865 36 12 H 1S 0.84634 37 13 H 1S 0.84301 38 14 H 1S 0.84090 39 15 H 1S 0.84178 40 16 H 1S 0.84238 41 17 S 1S 1.90101 42 1PX 0.79690 43 1PY 0.85337 44 1PZ 0.76959 45 1D 0 0.06586 46 1D+1 0.14426 47 1D-1 0.13703 48 1D+2 0.06528 49 1D-2 0.12216 50 18 O 1S 1.86953 51 1PX 1.55155 52 1PY 1.62398 53 1PZ 1.53174 54 19 O 1S 1.86942 55 1PX 1.57194 56 1PY 1.59305 57 1PZ 1.53422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.954157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.939054 0.000000 0.000000 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C -0.034191 8 C -0.058260 17 S 1.144542 18 O -0.576790 19 O -0.568623 APT charges: 1 1 C 0.045843 2 C 0.060946 3 C -0.195165 4 C -0.122174 5 C -0.157364 6 C -0.150292 7 C -0.349394 8 C -0.374979 9 H 0.155763 10 H 0.150763 11 H 0.151346 12 H 0.153655 13 H 0.156986 14 H 0.159097 15 H 0.158216 16 H 0.157621 17 S 1.144542 18 O -0.576790 19 O -0.568623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045843 2 C 0.060946 3 C -0.039402 4 C 0.028590 5 C -0.006017 6 C 0.003363 7 C -0.034191 8 C -0.058260 17 S 1.144542 18 O -0.576790 19 O -0.568623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0532 Y= 0.8416 Z= -0.3465 Tot= 1.3920 N-N= 3.270367149505D+02 E-N=-5.827054600283D+02 KE=-3.416340815811D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899454 2 O -1.119735 -0.875587 3 O -1.090491 -1.103849 4 O -1.013457 -1.021475 5 O -0.990742 -1.004165 6 O -0.903177 -0.910127 7 O -0.836601 -0.853449 8 O -0.767621 -0.773436 9 O -0.737152 -0.586228 10 O -0.720253 -0.732816 11 O -0.628630 -0.625178 12 O -0.606108 -0.578032 13 O -0.592474 -0.609937 14 O -0.561293 -0.382104 15 O -0.545649 -0.372391 16 O -0.541875 -0.361594 17 O -0.527693 -0.528167 18 O -0.524697 -0.497967 19 O -0.507595 -0.526198 20 O -0.493173 -0.492384 21 O -0.487289 -0.488951 22 O -0.448781 -0.444169 23 O -0.441591 -0.269022 24 O -0.440837 -0.265278 25 O -0.427028 -0.440968 26 O -0.400694 -0.421783 27 O -0.399170 -0.416796 28 O -0.353096 -0.240858 29 O -0.320004 -0.359340 30 V -0.029355 -0.311690 31 V -0.014825 -0.116573 32 V 0.015372 -0.078970 33 V 0.037404 -0.274233 34 V 0.038055 -0.270521 35 V 0.093559 -0.238307 36 V 0.111281 -0.001420 37 V 0.139323 -0.218830 38 V 0.142234 -0.214370 39 V 0.153121 -0.230537 40 V 0.167257 -0.199470 41 V 0.188473 -0.202567 42 V 0.196309 -0.206989 43 V 0.198618 -0.221783 44 V 0.211317 -0.207369 45 V 0.214184 -0.223413 46 V 0.216849 -0.235454 47 V 0.219284 -0.235837 48 V 0.222206 -0.249779 49 V 0.224469 -0.210621 50 V 0.226506 -0.222577 51 V 0.227689 -0.233068 52 V 0.237954 -0.238592 53 V 0.304133 -0.042811 54 V 0.312100 -0.115232 55 V 0.315456 -0.086390 56 V 0.326832 -0.092780 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416340815811D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.869 -4.331 93.114 -49.892 11.140 61.115 This type of calculation cannot be archived. HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:08:59 2018.