Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16008. 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 09-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(3,14)) pm6 geom=connectivity integ ral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=3,102=14/1,23; 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=1,101=3,102=14/23(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=1,101=3,102=14/23(-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 -1.18859 0.1981 0. C -0.0354 -0.21763 0.57561 C 0.94551 0.73124 1.09744 C 0.64472 2.15313 0.96495 C -0.6004 2.53506 0.30796 C -1.48054 1.60928 -0.14157 H -1.92765 -0.51125 -0.37293 H 0.1933 -1.27677 0.68689 H -0.79788 3.60257 0.20348 H -2.4176 1.89066 -0.61672 O 2.98917 2.52416 -0.10316 S 3.51383 1.16908 -0.15271 O 4.78479 0.68651 0.28387 C 2.16174 0.29334 1.55678 H 2.77726 0.86887 2.24035 H 2.41985 -0.75785 1.57654 C 1.57309 3.10332 1.30206 H 1.46364 4.14282 1.01562 H 2.39751 2.93029 1.98415 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= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 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 -1.188590 0.198098 0.000000 2 6 0 -0.035397 -0.217627 0.575612 3 6 0 0.945509 0.731238 1.097441 4 6 0 0.644716 2.153129 0.964947 5 6 0 -0.600403 2.535059 0.307962 6 6 0 -1.480540 1.609281 -0.141569 7 1 0 -1.927646 -0.511250 -0.372928 8 1 0 0.193295 -1.276774 0.686888 9 1 0 -0.797884 3.602568 0.203475 10 1 0 -2.417602 1.890658 -0.616719 11 8 0 2.989166 2.524157 -0.103162 12 16 0 3.513825 1.169084 -0.152708 13 8 0 4.784791 0.686511 0.283865 14 6 0 2.161741 0.293340 1.556780 15 1 0 2.777264 0.868874 2.240353 16 1 0 2.419854 -0.757848 1.576544 17 6 0 1.573086 3.103318 1.302060 18 1 0 1.463643 4.142818 1.015624 19 1 0 2.397509 2.930291 1.984153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458250 1.461105 0.000000 4 C 2.848557 2.496922 1.459385 0.000000 5 C 2.429443 2.822791 2.503376 1.458705 0.000000 6 C 1.448003 2.437289 2.862135 2.457003 1.354173 7 H 1.090162 2.136948 3.458436 3.937750 3.391929 8 H 2.134635 1.089254 2.183230 3.470639 3.911983 9 H 3.432851 3.913280 3.476080 2.182157 1.090638 10 H 2.180727 3.397266 3.948812 3.456639 2.138340 11 O 4.782765 4.138369 2.971959 2.602876 3.613052 12 S 4.804044 3.879484 2.889780 3.232535 4.359470 13 O 6.000034 4.912921 3.924792 4.444667 5.693683 14 C 3.695586 2.459917 1.371848 2.471932 3.770184 15 H 4.604033 3.444257 2.163450 2.797094 4.233077 16 H 4.052184 2.705912 2.149560 3.463950 4.644835 17 C 4.214560 3.760800 2.462211 1.370538 2.456665 18 H 4.860725 4.631869 3.451671 2.152225 2.710343 19 H 4.925632 4.220475 2.780359 2.171415 3.457355 6 7 8 9 10 6 C 0.000000 7 H 2.179468 0.000000 8 H 3.437641 2.491511 0.000000 9 H 2.135010 4.304893 5.002410 0.000000 10 H 1.087670 2.463464 4.306832 2.495364 0.000000 11 O 4.562537 5.784592 4.784156 3.949525 5.467925 12 S 5.013739 5.699265 4.208689 4.963824 5.993146 13 O 6.347194 6.850023 5.009865 6.298898 7.357682 14 C 4.228747 4.592845 2.663973 4.641315 5.314688 15 H 4.934638 5.556092 3.700534 4.940004 6.016106 16 H 4.875273 4.770955 2.453230 5.590383 5.935147 17 C 3.693351 5.303377 4.633300 2.660383 4.591062 18 H 4.052915 5.923619 5.576184 2.462917 4.775022 19 H 4.615520 6.008910 4.923500 3.719315 5.570518 11 12 13 14 15 11 O 0.000000 12 S 1.453941 0.000000 13 O 2.598269 1.427875 0.000000 14 C 2.901135 2.348916 2.941987 0.000000 15 H 2.876965 2.521783 2.809140 1.085071 0.000000 16 H 3.730561 2.810721 3.057796 1.082594 1.792933 17 C 2.077344 3.102270 4.146411 2.882251 2.706137 18 H 2.489772 3.796227 4.848871 3.949515 3.734203 19 H 2.207235 2.985663 3.691157 2.681743 2.111704 16 17 18 19 16 H 0.000000 17 C 3.962444 0.000000 18 H 5.024490 1.083782 0.000000 19 H 3.710662 1.083911 1.811181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114104 0.6909147 0.5919883 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.246108790602 0.374351439904 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.066889842241 -0.411254956690 1.087749038803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.786753859864 1.381840030391 2.073862937000 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 1.218337467174 4.068824611205 1.823485562750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.134596445678 4.790567713138 0.581963839336 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 -2.797814335098 3.041100833288 -0.267526638906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.642722227468 -0.966122013006 -0.704731787285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.365275406541 -2.412752721157 1.298030203966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.507781452126 6.807867367529 0.384512024889 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 28 - 28 -4.568604884632 3.572826303381 -1.165430010947 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 O11 Shell 11 SP 6 bf 29 - 32 5.648705899418 4.769965918838 -0.194947927321 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 S12 Shell 12 SPD 6 bf 33 - 41 6.640167722572 2.209249058770 -0.288576298301 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 O13 Shell 13 SP 6 bf 42 - 45 9.041945386781 1.297318249645 0.536427108712 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 C14 Shell 14 SP 6 bf 46 - 49 4.085099253915 0.554332736252 2.941887849154 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 H15 Shell 15 S 6 bf 50 - 50 5.248269152407 1.641934376416 4.233653610989 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 51 - 51 4.572862135253 -1.432124697924 2.979236396444 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 C17 Shell 17 SP 6 bf 52 - 55 2.972702517162 5.864421595686 2.460536808585 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 H18 Shell 18 S 6 bf 56 - 56 2.765885220000 7.828791910821 1.919251213986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 4.530636204814 5.537447952091 3.749505775743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3207748173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372777992760E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-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 -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 1 1 C 1S 0.00816 0.29040 -0.16788 0.37551 -0.14890 2 1PX 0.00532 0.08267 -0.03732 0.01595 -0.09563 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00230 0.04143 -0.01940 0.00852 -0.04707 5 2 C 1S 0.02046 0.31354 -0.15228 0.15303 -0.36895 6 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04616 7 1PY 0.00879 0.11234 -0.04610 0.01501 -0.01341 8 1PZ 0.00328 -0.00474 0.01081 -0.07967 -0.02225 9 3 C 1S 0.06754 0.38695 -0.10598 -0.27089 -0.31982 10 1PX 0.02937 -0.04239 0.05034 -0.15111 -0.04396 11 1PY 0.00788 0.04436 0.00589 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00615 13 4 C 1S 0.04708 0.38667 -0.09374 -0.29617 0.27744 14 1PX 0.02077 -0.01402 0.05371 -0.17131 -0.05059 15 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20613 16 1PZ 0.00198 -0.02346 0.01597 -0.07350 -0.03551 17 5 C 1S 0.01236 0.31333 -0.14633 0.12577 0.39193 18 1PX 0.00715 0.03506 0.00819 -0.14047 0.02507 19 1PY -0.00488 -0.10196 0.05334 -0.09071 0.00508 20 1PZ 0.00259 0.01687 0.00184 -0.06990 0.01298 21 6 C 1S 0.00693 0.28448 -0.16337 0.35599 0.19453 22 1PX 0.00476 0.10054 -0.04687 0.03779 0.05233 23 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 24 1PZ 0.00206 0.05060 -0.02432 0.01930 0.02719 25 7 H 1S 0.00148 0.08376 -0.05253 0.14490 -0.06085 26 8 H 1S 0.00778 0.09560 -0.04689 0.04019 -0.16973 27 9 H 1S 0.00349 0.09744 -0.04400 0.02716 0.18068 28 10 H 1S 0.00116 0.08087 -0.05036 0.13529 0.07827 29 11 O 1S 0.40303 0.17216 0.59209 0.15139 0.03336 30 1PX 0.10521 -0.01919 0.04834 0.06496 -0.01665 31 1PY -0.21446 -0.04572 -0.17577 -0.05219 0.01447 32 1PZ 0.01640 0.01605 -0.00719 -0.04666 0.01551 33 12 S 1S 0.62413 -0.03490 0.04117 0.03673 -0.00784 34 1PX 0.15317 -0.15557 -0.28716 0.00748 0.03912 35 1PY 0.12472 0.09532 0.32011 0.08977 0.01914 36 1PZ 0.11734 -0.01007 -0.05780 -0.04706 -0.01498 37 1D 0 -0.05503 0.00333 -0.01129 -0.01132 -0.00327 38 1D+1 0.02968 -0.01634 -0.02717 0.00321 0.00485 39 1D-1 -0.01116 0.00664 0.01361 0.00005 0.00207 40 1D+2 0.00545 -0.02478 -0.07262 -0.01774 0.00299 41 1D-2 -0.07478 0.00617 -0.00818 -0.01075 -0.00621 42 13 O 1S 0.47648 -0.24404 -0.49702 -0.03437 0.04958 43 1PX -0.23620 0.07414 0.13657 0.01028 -0.00387 44 1PY 0.11707 -0.02570 -0.02514 0.01213 0.00987 45 1PZ -0.06837 0.03246 0.05108 -0.00948 -0.00914 46 14 C 1S 0.09253 0.17710 -0.02937 -0.29951 -0.30794 47 1PX 0.01508 -0.09346 0.01911 0.07318 0.10422 48 1PY 0.02792 0.04498 0.00930 -0.06394 0.01430 49 1PZ -0.02723 -0.03524 0.00459 0.01836 0.03989 50 15 H 1S 0.05522 0.06381 -0.00562 -0.13606 -0.09488 51 16 H 1S 0.03375 0.05443 -0.01883 -0.10068 -0.13833 52 17 C 1S 0.03908 0.20253 0.00427 -0.35196 0.29783 53 1PX 0.00705 -0.05693 0.03669 0.04905 -0.08986 54 1PY -0.02378 -0.08028 0.00041 0.08842 -0.01651 55 1PZ -0.00397 -0.02787 -0.00592 0.00471 -0.03657 56 18 H 1S 0.00920 0.06776 0.00093 -0.12345 0.14049 57 19 H 1S 0.03054 0.07832 0.01720 -0.15476 0.09022 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26574 0.10561 0.14542 -0.19175 2 1PX 0.08558 -0.18385 -0.14763 -0.00134 0.05210 3 1PY -0.16064 0.08743 0.17028 -0.11663 0.12762 4 1PZ 0.04250 -0.09415 -0.07204 -0.00370 0.02524 5 2 C 1S 0.26833 -0.20911 -0.29716 -0.04865 0.12729 6 1PX -0.17806 -0.11896 -0.02565 -0.16424 0.19338 7 1PY -0.03351 -0.05227 0.20078 -0.04619 0.03842 8 1PZ -0.08746 -0.06514 -0.00811 -0.09062 0.09387 9 3 C 1S -0.15307 -0.16657 0.20026 -0.16264 0.13013 10 1PX -0.14889 0.23833 -0.02316 0.05170 -0.10684 11 1PY 0.04239 -0.03093 0.31806 0.09736 -0.10791 12 1PZ -0.06095 0.10572 0.00153 0.00069 -0.07649 13 4 C 1S 0.10516 -0.20158 0.22712 0.13988 -0.15582 14 1PX 0.14445 0.18321 0.10340 -0.08942 0.12490 15 1PY 0.13546 0.11249 -0.28260 0.08298 -0.06003 16 1PZ 0.06292 0.08340 0.06117 -0.03754 0.06831 17 5 C 1S -0.29641 -0.17196 -0.28256 0.08112 -0.10914 18 1PX 0.14321 -0.15738 0.06830 0.15536 -0.19428 19 1PY 0.05003 -0.02313 -0.18795 0.05889 -0.06537 20 1PZ 0.07045 -0.08485 0.03764 0.08279 -0.10092 21 6 C 1S -0.25336 0.30970 0.09791 -0.16779 0.18872 22 1PX -0.03508 -0.12679 -0.06211 0.05788 -0.07495 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01930 -0.06664 -0.03098 0.02952 -0.03900 25 7 H 1S 0.15553 0.17755 0.05646 0.11269 -0.16630 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 27 9 H 1S -0.12272 -0.06708 -0.24894 0.04957 -0.06184 28 10 H 1S -0.12188 0.19839 0.04967 -0.12428 0.15276 29 11 O 1S 0.05048 -0.04618 -0.03670 -0.41141 -0.30349 30 1PX -0.03125 -0.04679 0.00923 0.08625 0.05601 31 1PY 0.03601 0.02008 -0.03591 -0.24659 -0.16212 32 1PZ 0.03225 0.06667 -0.02040 -0.03958 0.01669 33 12 S 1S -0.03712 0.01418 0.00795 0.41390 0.31699 34 1PX 0.04399 -0.04527 0.00498 -0.07480 -0.00702 35 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00532 36 1PZ -0.01788 0.06679 -0.02190 0.00015 -0.04347 37 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 38 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00163 39 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 40 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 41 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 42 13 O 1S 0.06765 -0.04548 0.00982 -0.41212 -0.29642 43 1PX 0.00663 -0.01564 0.00521 -0.19165 -0.15645 44 1PY 0.00847 -0.01254 0.00732 0.05157 0.06850 45 1PZ -0.00957 0.02529 -0.01154 -0.04639 -0.07754 46 14 C 1S -0.32727 0.32718 -0.16772 0.10095 -0.24096 47 1PX 0.03949 0.09165 -0.07833 0.16433 -0.11440 48 1PY 0.00042 0.01057 0.15467 0.00905 0.03073 49 1PZ 0.01144 0.05288 -0.03179 0.01546 -0.11703 50 15 H 1S -0.12880 0.21034 -0.07593 0.10790 -0.17718 51 16 H 1S -0.14468 0.15787 -0.17706 0.06746 -0.15043 52 17 C 1S 0.37825 0.26296 -0.15398 -0.11640 0.20959 53 1PX -0.01654 0.09880 -0.03096 -0.14315 0.11433 54 1PY 0.00058 0.04045 -0.18318 -0.06416 0.09305 55 1PZ -0.00077 0.05376 0.00329 -0.01967 0.09785 56 18 H 1S 0.17367 0.12866 -0.17568 -0.08342 0.13063 57 19 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17107 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56143 -0.54490 1 1 C 1S -0.03268 -0.03111 -0.18268 -0.00430 -0.02846 2 1PX 0.27511 0.12700 0.10999 0.00954 -0.16911 3 1PY 0.18980 -0.27659 0.12773 -0.00340 -0.10033 4 1PZ 0.14156 0.06500 0.05647 0.09730 -0.02897 5 2 C 1S -0.00753 0.07969 0.17719 0.00429 0.00152 6 1PX -0.12529 -0.20476 0.06596 -0.09691 0.06572 7 1PY 0.25011 -0.18298 -0.20865 -0.02380 -0.07553 8 1PZ -0.05735 -0.09880 0.03364 0.08263 0.11039 9 3 C 1S -0.10298 -0.02736 -0.21074 -0.00371 0.03516 10 1PX -0.15026 0.07586 -0.14922 -0.06076 -0.17255 11 1PY 0.07303 0.27014 0.03602 0.01851 0.08694 12 1PZ -0.06405 0.05657 -0.06078 0.23566 0.05450 13 4 C 1S -0.09592 -0.01553 0.21242 0.01724 0.06752 14 1PX -0.11853 0.18830 0.11587 -0.07692 -0.14040 15 1PY -0.14141 -0.20251 0.13186 0.00400 -0.14862 16 1PZ -0.05576 0.10832 0.04897 0.23943 0.02309 17 5 C 1S -0.00205 0.07565 -0.17456 -0.00560 0.01401 18 1PX -0.00475 -0.25134 0.03362 -0.08439 0.05747 19 1PY -0.27969 0.06210 -0.22375 -0.04683 0.00837 20 1PZ -0.00073 -0.12398 0.01621 0.08636 0.08614 21 6 C 1S -0.04184 -0.02307 0.19246 0.01161 -0.01725 22 1PX 0.32494 0.00225 -0.13979 0.00291 -0.14056 23 1PY -0.04234 0.31658 0.03665 0.02901 0.02777 24 1PZ 0.16625 0.00457 -0.07110 0.09379 -0.02222 25 7 H 1S -0.25360 0.03097 -0.21562 -0.02956 0.12425 26 8 H 1S -0.17877 0.11329 0.24417 0.01027 0.07235 27 9 H 1S -0.17838 0.10809 -0.25044 -0.03104 0.00012 28 10 H 1S -0.25657 0.03837 0.20744 -0.01923 0.09052 29 11 O 1S 0.01704 -0.02841 0.01987 -0.12508 0.22128 30 1PX -0.02627 -0.04991 -0.03861 0.42066 0.07957 31 1PY 0.04990 -0.03385 -0.02351 -0.08980 0.47024 32 1PZ 0.11509 0.14720 -0.01702 -0.27902 0.06456 33 12 S 1S -0.00362 -0.03351 -0.02012 -0.07739 -0.01228 34 1PX -0.01562 -0.05017 -0.02919 0.20614 0.31397 35 1PY -0.03575 0.00329 -0.01835 0.30805 -0.12388 36 1PZ 0.10652 0.12518 0.02461 -0.27355 0.02492 37 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00902 38 1D+1 -0.00110 -0.00387 0.00299 -0.01029 0.02041 39 1D-1 0.00620 0.01344 -0.00595 -0.00225 -0.00238 40 1D+2 0.00129 0.00339 -0.00630 -0.03316 0.04814 41 1D-2 0.00734 -0.00049 -0.00743 0.03784 0.02842 42 13 O 1S -0.03603 0.03205 0.02086 0.06365 -0.31546 43 1PX -0.04662 0.01052 0.00248 0.27853 -0.38452 44 1PY -0.00605 -0.00703 -0.03697 0.20118 0.17799 45 1PZ 0.05933 0.09076 0.04093 -0.17357 -0.19011 46 14 C 1S 0.07089 -0.06153 0.02578 0.06328 -0.01154 47 1PX 0.25878 0.06936 0.28166 -0.06729 0.09035 48 1PY -0.00764 0.30593 -0.17535 0.00296 -0.04039 49 1PZ 0.12400 0.06833 0.11831 0.26259 0.15585 50 15 H 1S 0.18725 0.13680 0.10474 0.11343 0.08607 51 16 H 1S 0.07758 -0.20235 0.17715 0.01971 0.04163 52 17 C 1S 0.05902 -0.05716 -0.02329 0.05253 -0.03553 53 1PX 0.23431 0.18036 -0.20859 -0.08212 0.13008 54 1PY 0.11900 -0.26779 -0.27718 0.01643 0.03440 55 1PZ 0.09847 0.13155 -0.08000 0.24781 0.06097 56 18 H 1S 0.06891 -0.22919 -0.17240 -0.00517 -0.01017 57 19 H 1S 0.18783 0.15701 -0.12322 0.08735 0.08496 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03762 -0.05881 0.00800 2 1PX -0.20302 0.22858 0.12245 0.10159 -0.11268 3 1PY 0.01521 0.07472 0.17687 -0.02858 0.30330 4 1PZ -0.07571 0.13369 0.05223 0.03696 0.10511 5 2 C 1S 0.02206 0.06662 0.00120 0.05271 0.06196 6 1PX 0.19078 -0.11509 -0.05725 -0.08158 0.08321 7 1PY -0.00750 0.43539 -0.00570 -0.11330 -0.10039 8 1PZ 0.12510 -0.02570 -0.03857 -0.04610 0.20997 9 3 C 1S 0.02186 0.05036 -0.03270 0.02937 -0.03621 10 1PX -0.19942 -0.19951 0.21613 0.09591 -0.00935 11 1PY -0.03164 -0.01132 -0.16552 0.11225 -0.15909 12 1PZ -0.06484 -0.05145 0.09515 0.05434 0.16805 13 4 C 1S 0.02508 -0.03890 -0.03186 -0.00671 -0.05852 14 1PX -0.20675 0.13895 0.14168 -0.08176 -0.13449 15 1PY -0.06148 0.03757 0.26098 -0.05182 0.17104 16 1PZ -0.04441 0.09124 0.04446 -0.11529 0.11263 17 5 C 1S 0.02204 -0.06570 -0.00337 -0.07175 0.04170 18 1PX 0.15990 -0.05984 -0.04447 0.07653 0.06103 19 1PY 0.09061 0.44767 -0.00638 -0.10640 0.13163 20 1PZ 0.11880 -0.02121 -0.03984 -0.00672 0.19119 21 6 C 1S -0.02296 -0.03170 0.03747 0.05230 0.02150 22 1PX -0.17127 -0.28861 0.16323 -0.09461 -0.01676 23 1PY -0.10722 -0.03478 -0.10619 0.05680 -0.30628 24 1PZ -0.05839 -0.13631 0.06918 -0.07940 0.14950 25 7 H 1S 0.10240 -0.16873 -0.14375 -0.08173 -0.11744 26 8 H 1S 0.05583 -0.28768 -0.01038 0.08337 0.13062 27 9 H 1S 0.04865 0.29750 -0.00161 -0.11610 0.09891 28 10 H 1S 0.09384 0.19811 -0.12677 0.12682 -0.08604 29 11 O 1S -0.16466 0.02508 0.01458 -0.00389 0.05784 30 1PX 0.19813 0.01105 0.20884 0.02430 -0.17647 31 1PY -0.20205 0.03683 0.17317 0.03470 -0.02626 32 1PZ 0.33167 -0.03081 0.28043 -0.05406 -0.05896 33 12 S 1S -0.08458 -0.01278 -0.09971 -0.00939 0.04066 34 1PX -0.06189 0.02723 0.21434 0.00932 -0.10212 35 1PY 0.22073 -0.00728 0.14126 0.03340 -0.15839 36 1PZ 0.34461 0.01227 0.26334 0.04903 -0.03996 37 1D 0 0.02517 0.00339 0.01996 0.01326 -0.00743 38 1D+1 0.00736 0.00589 0.02285 0.00838 -0.00143 39 1D-1 0.03561 -0.00642 0.02984 -0.00827 -0.01530 40 1D+2 -0.04123 0.00032 0.02527 0.00630 -0.00605 41 1D-2 0.03916 0.00124 0.06341 0.01591 -0.05733 42 13 O 1S 0.08908 -0.02421 -0.14032 -0.00529 0.01100 43 1PX 0.13381 -0.03732 -0.13288 -0.00408 -0.10336 44 1PY 0.13576 0.01138 0.36552 0.06515 -0.26208 45 1PZ 0.40533 0.00900 0.15463 0.07327 -0.04531 46 14 C 1S -0.04931 0.01751 0.00553 0.03640 -0.03574 47 1PX 0.14355 0.15053 -0.23122 0.02177 -0.04188 48 1PY 0.00270 0.00556 0.08248 0.42862 0.35503 49 1PZ 0.06601 0.12164 -0.08417 0.12045 0.14595 50 15 H 1S 0.08125 0.12169 -0.09423 0.22141 0.17231 51 16 H 1S -0.00231 0.02403 -0.09947 -0.26704 -0.26894 52 17 C 1S -0.02899 -0.02076 -0.01279 -0.02966 -0.03302 53 1PX 0.12111 -0.11882 -0.16005 -0.17492 0.02605 54 1PY 0.07105 -0.04013 -0.19326 0.42931 -0.11915 55 1PZ 0.10509 -0.05697 -0.09979 -0.26521 0.13858 56 18 H 1S 0.00418 -0.01016 -0.11658 0.35522 -0.13449 57 19 H 1S 0.11017 -0.09506 -0.11405 -0.27054 0.09136 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00620 2 1PX -0.10785 -0.27348 0.08994 -0.02544 0.01670 3 1PY -0.15888 -0.04005 0.02187 0.30215 -0.04334 4 1PZ 0.29502 -0.12303 -0.25722 0.06165 0.02583 5 2 C 1S -0.04253 0.00913 0.00406 -0.02363 0.00197 6 1PX -0.21460 0.27121 0.14790 -0.06139 -0.02137 7 1PY 0.06235 0.09367 -0.01137 -0.31832 0.04182 8 1PZ 0.22213 0.18795 -0.20587 0.01896 -0.00892 9 3 C 1S 0.03787 0.05386 0.01222 0.00549 -0.01499 10 1PX -0.07122 -0.27061 0.02496 0.03320 0.02917 11 1PY 0.00978 -0.07304 0.01606 0.36166 -0.06472 12 1PZ 0.21223 -0.05701 -0.09287 0.02029 -0.01198 13 4 C 1S 0.01852 -0.06403 0.00564 0.01659 -0.00820 14 1PX -0.05926 0.29422 0.00140 0.14404 -0.08587 15 1PY 0.00136 0.02058 0.00608 -0.33080 0.04504 16 1PZ 0.28381 0.05593 0.14448 0.07580 -0.03824 17 5 C 1S -0.03159 -0.00256 -0.00447 -0.01520 0.01767 18 1PX -0.24002 -0.26192 -0.01343 -0.13267 0.06609 19 1PY -0.11456 -0.01798 0.01552 0.26988 -0.04039 20 1PZ 0.21781 -0.21419 -0.10052 -0.01803 0.06279 21 6 C 1S -0.00072 -0.02942 0.00120 0.01654 -0.00455 22 1PX -0.11177 0.29576 0.13527 0.05918 -0.06690 23 1PY 0.17365 0.04826 -0.01368 -0.28569 0.03151 24 1PZ 0.30575 0.09934 -0.15149 0.10406 -0.00089 25 7 H 1S 0.06457 0.23268 0.01422 -0.16631 0.00334 26 8 H 1S -0.08617 -0.00695 0.01873 0.24479 -0.03930 27 9 H 1S -0.08705 0.04105 0.02035 0.25064 -0.04250 28 10 H 1S 0.00460 -0.25185 -0.04457 -0.13511 0.05474 29 11 O 1S 0.03708 -0.01444 0.05361 -0.00930 0.00347 30 1PX -0.02644 -0.11546 0.39741 -0.04706 -0.44633 31 1PY -0.04234 -0.04147 0.16359 0.00989 0.00279 32 1PZ 0.03250 -0.07095 -0.37996 -0.08738 -0.51523 33 12 S 1S 0.00296 -0.01125 -0.01795 0.00772 0.00308 34 1PX -0.09537 0.01158 -0.00031 -0.00710 -0.04668 35 1PY -0.09183 0.04027 -0.07107 0.02439 0.05026 36 1PZ 0.17114 -0.00185 0.05487 0.00540 -0.01194 37 1D 0 0.00794 0.00360 0.03125 0.01096 0.03940 38 1D+1 0.03646 0.01698 0.06055 0.02043 0.10760 39 1D-1 -0.02117 -0.00884 -0.08743 -0.01399 -0.08243 40 1D+2 -0.03759 0.02599 -0.10871 0.01877 0.12381 41 1D-2 -0.03402 -0.00732 0.01670 0.01916 0.02591 42 13 O 1S -0.00414 -0.00582 -0.00711 0.00193 -0.00334 43 1PX -0.19616 -0.00457 -0.23701 0.00849 -0.07394 44 1PY -0.19312 0.11355 -0.32136 0.12422 0.52284 45 1PZ 0.29189 0.03269 0.41193 0.09763 0.36472 46 14 C 1S -0.02395 -0.05174 -0.01367 -0.02078 0.00823 47 1PX -0.10970 0.19434 0.05717 0.05889 -0.03009 48 1PY -0.16202 0.06818 0.04881 -0.19294 0.01674 49 1PZ -0.03721 0.22962 -0.06895 -0.07027 -0.02709 50 15 H 1S -0.14483 0.18615 0.01165 -0.11210 -0.00511 51 16 H 1S 0.08266 -0.04249 -0.03077 0.15779 -0.01816 52 17 C 1S 0.01491 0.04255 0.02820 -0.02434 0.01000 53 1PX -0.19523 -0.17650 -0.12808 0.02837 0.08279 54 1PY 0.11361 -0.04570 0.02188 0.15770 -0.05376 55 1PZ 0.01106 -0.19479 0.22479 -0.05629 0.10282 56 18 H 1S 0.10330 0.04800 -0.00534 0.13768 -0.06905 57 19 H 1S -0.13100 -0.17143 0.03874 -0.06609 0.10739 26 27 28 29 30 O O O O V Eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 -0.03882 1 1 C 1S 0.00472 -0.00096 0.00125 0.00351 -0.00090 2 1PX 0.09097 -0.18642 0.05144 0.10492 -0.16606 3 1PY 0.00967 -0.00534 -0.00099 0.00055 -0.00025 4 1PZ -0.08265 0.38883 -0.10037 -0.18550 0.32852 5 2 C 1S -0.02632 -0.00079 -0.00238 -0.01018 -0.00686 6 1PX -0.12436 -0.21397 -0.03652 0.12674 0.11755 7 1PY -0.03927 0.00088 0.00085 -0.00386 -0.00752 8 1PZ 0.08907 0.40937 0.07074 -0.29411 -0.25706 9 3 C 1S 0.01903 -0.01212 0.00282 0.00183 0.00881 10 1PX -0.11297 0.02281 -0.11893 -0.03545 0.14356 11 1PY 0.01323 -0.02467 -0.00616 -0.02303 0.03556 12 1PZ 0.40004 -0.02485 0.23587 0.13846 -0.30680 13 4 C 1S 0.01113 -0.00681 0.01091 0.00228 0.00392 14 1PX -0.02532 0.17644 -0.12864 0.10679 0.02706 15 1PY -0.04150 0.01007 0.01661 -0.01941 -0.02026 16 1PZ -0.01045 -0.39717 0.28103 -0.22579 -0.05687 17 5 C 1S 0.00514 0.01403 -0.00592 0.00964 -0.01173 18 1PX 0.19798 0.17165 0.04401 -0.11279 0.13346 19 1PY 0.00629 -0.00501 -0.00204 0.00151 0.00335 20 1PZ -0.31462 -0.25946 -0.10958 0.25773 -0.29818 21 6 C 1S 0.00231 -0.00222 0.00225 -0.00211 0.00084 22 1PX 0.17079 0.00442 0.12927 -0.14578 -0.07862 23 1PY -0.01217 -0.00174 0.00528 -0.00449 -0.00065 24 1PZ -0.38766 -0.04539 -0.24148 0.27036 0.15779 25 7 H 1S -0.03490 -0.00373 0.00097 -0.00703 -0.00169 26 8 H 1S 0.00526 -0.00495 -0.00194 -0.00607 0.00531 27 9 H 1S 0.00538 -0.00470 -0.00277 0.00242 0.00490 28 10 H 1S 0.01906 0.01376 -0.00313 0.00550 -0.00275 29 11 O 1S -0.02035 -0.03965 0.03157 -0.05815 0.05846 30 1PX -0.15547 0.26527 -0.08115 0.04403 -0.08515 31 1PY -0.25779 0.18535 0.35934 0.11417 -0.01044 32 1PZ 0.04789 -0.16898 0.18346 0.03094 0.22178 33 12 S 1S -0.11962 0.12787 0.41753 0.20182 0.04552 34 1PX 0.04676 -0.00494 -0.20050 0.00779 0.01607 35 1PY 0.05961 -0.00539 -0.21280 0.01228 -0.09684 36 1PZ 0.04137 -0.09594 -0.09173 -0.18778 -0.21238 37 1D 0 -0.05162 0.05515 0.13291 0.06884 0.02306 38 1D+1 0.04965 0.00684 -0.05787 0.02147 0.01748 39 1D-1 -0.01081 -0.02674 0.06749 0.01062 0.05560 40 1D+2 -0.00720 -0.06187 0.02529 -0.04245 0.00992 41 1D-2 -0.13334 0.08911 0.22559 0.06902 0.00364 42 13 O 1S -0.01977 0.01284 0.01948 0.00117 0.00009 43 1PX -0.25638 0.06503 0.39793 0.04470 -0.02343 44 1PY -0.10152 -0.12020 0.11010 -0.10971 0.04284 45 1PZ 0.05983 0.20129 0.13838 0.25340 0.12610 46 14 C 1S -0.04125 0.00246 -0.02513 -0.05609 -0.03589 47 1PX -0.27824 0.00617 -0.01741 -0.24854 -0.17349 48 1PY -0.16781 0.01401 -0.01425 -0.11406 -0.06728 49 1PZ 0.36022 -0.03876 -0.00496 0.41450 0.31060 50 15 H 1S -0.04658 -0.00325 -0.03992 0.01596 0.04669 51 16 H 1S 0.06075 -0.00921 -0.00497 0.01850 0.00755 52 17 C 1S -0.00427 0.02735 -0.02841 0.01964 -0.03277 53 1PX 0.04165 0.17328 -0.09121 0.22337 -0.28205 54 1PY 0.02157 -0.10237 0.02783 -0.09547 0.10661 55 1PZ -0.01104 -0.15676 0.07530 -0.31412 0.40017 56 18 H 1S 0.01435 -0.05071 0.00156 -0.01566 -0.00239 57 19 H 1S 0.01040 0.06909 -0.04555 0.01155 -0.01238 31 32 33 34 35 V V V V V Eigenvalues -- -0.01312 0.02282 0.03064 0.04073 0.08866 1 1 C 1S -0.00020 0.00039 0.00017 0.00001 0.00102 2 1PX 0.01079 -0.15001 -0.02321 0.18118 -0.14604 3 1PY -0.00059 -0.00189 -0.00159 0.00043 -0.00208 4 1PZ -0.02040 0.30217 0.05132 -0.36056 0.29645 5 2 C 1S -0.00768 0.00602 0.01374 -0.00431 0.00006 6 1PX 0.05793 0.14733 0.14438 -0.11473 0.14684 7 1PY -0.00700 0.00723 0.01512 -0.00584 0.00103 8 1PZ -0.13776 -0.27807 -0.24807 0.21831 -0.28898 9 3 C 1S 0.00429 -0.00745 0.00390 0.03138 0.03887 10 1PX -0.11712 0.01686 -0.17353 -0.06107 -0.14918 11 1PY -0.00098 -0.01474 -0.01774 0.01296 0.00711 12 1PZ 0.21354 -0.00593 0.40295 0.14112 0.35354 13 4 C 1S -0.00716 0.01281 -0.00243 -0.02678 -0.03665 14 1PX 0.10930 -0.13853 -0.05618 0.10717 0.15053 15 1PY -0.00809 0.00476 0.02269 -0.00517 -0.00249 16 1PZ -0.22035 0.29356 0.13371 -0.25191 -0.34159 17 5 C 1S -0.00099 0.00462 0.01003 -0.00160 0.00416 18 1PX 0.08947 0.09130 0.21573 0.06383 -0.15460 19 1PY -0.00016 -0.00221 -0.00482 -0.00076 0.00004 20 1PZ -0.17808 -0.15989 -0.38259 -0.13007 0.30790 21 6 C 1S 0.00034 0.00006 0.00060 0.00019 -0.00116 22 1PX -0.12302 0.01050 -0.16224 -0.14997 0.15114 23 1PY -0.00210 0.00082 0.00088 -0.00239 -0.00098 24 1PZ 0.24186 -0.01954 0.32246 0.29431 -0.30050 25 7 H 1S -0.00222 0.00186 0.00443 -0.00181 0.00028 26 8 H 1S 0.00046 -0.00495 -0.00496 0.00418 0.00122 27 9 H 1S 0.00101 0.00028 -0.00376 -0.00061 -0.00474 28 10 H 1S -0.00027 0.00225 0.00389 -0.00066 0.00104 29 11 O 1S 0.01519 -0.10475 0.02624 -0.01476 0.07774 30 1PX 0.10328 -0.24187 0.11827 -0.26219 -0.04728 31 1PY 0.07331 0.13667 -0.10467 0.04228 -0.13903 32 1PZ -0.26751 -0.14307 0.08243 0.07060 0.00817 33 12 S 1S 0.03733 0.13275 -0.11169 0.08316 -0.00631 34 1PX -0.26092 0.30460 -0.06373 0.37496 0.26843 35 1PY -0.16079 0.40339 -0.10830 0.24431 -0.17875 36 1PZ 0.60916 0.26490 -0.28761 -0.03753 -0.01164 37 1D 0 -0.04808 0.09849 -0.04144 0.10543 0.01185 38 1D+1 -0.03576 -0.08010 0.04182 -0.07361 -0.06405 39 1D-1 -0.01841 -0.03597 -0.00561 0.01087 0.02781 40 1D+2 0.00999 0.00283 -0.01060 -0.01120 -0.11273 41 1D-2 0.03544 0.06335 -0.04916 0.04725 0.00772 42 13 O 1S -0.00707 -0.07927 0.04490 -0.07743 -0.07741 43 1PX 0.16002 0.13093 -0.11691 0.08121 0.12031 44 1PY 0.06129 -0.30097 0.12169 -0.20911 0.00149 45 1PZ -0.30026 -0.03913 0.07799 0.09988 0.08429 46 14 C 1S -0.05245 -0.00045 0.05350 0.03136 0.02047 47 1PX -0.09112 0.00160 0.20606 0.10187 0.12234 48 1PY -0.05309 -0.00745 0.08926 0.04014 0.04771 49 1PZ 0.11995 -0.02697 -0.30900 -0.16335 -0.16519 50 15 H 1S -0.05479 -0.00593 -0.02605 -0.00941 -0.03339 51 16 H 1S -0.00692 0.00674 -0.00337 0.01270 0.00261 52 17 C 1S 0.00109 -0.00182 0.00827 -0.01672 0.01083 53 1PX -0.09753 0.13753 0.11771 -0.21410 -0.12480 54 1PY 0.02979 -0.04480 -0.03746 0.06889 0.03301 55 1PZ 0.14875 -0.18830 -0.15931 0.29121 0.15303 56 18 H 1S -0.00948 0.00859 0.00751 -0.02119 -0.02145 57 19 H 1S 0.02641 -0.01575 -0.00222 0.00199 0.01954 36 37 38 39 40 V V V V V Eigenvalues -- 0.10092 0.13864 0.14011 0.15606 0.16549 1 1 C 1S -0.00070 0.08264 0.01535 -0.17467 0.15483 2 1PX -0.05001 -0.07376 0.13682 0.05340 -0.18536 3 1PY 0.00415 0.28743 0.02804 -0.35426 0.33239 4 1PZ 0.09365 -0.04116 0.06213 0.02308 -0.08906 5 2 C 1S 0.00367 0.07667 0.16530 -0.10142 -0.14435 6 1PX 0.05529 0.04080 0.32316 -0.08953 -0.30064 7 1PY 0.00744 0.20313 0.23408 -0.13351 -0.11262 8 1PZ -0.10318 0.02881 0.18017 -0.04274 -0.15681 9 3 C 1S 0.00925 0.07798 -0.17456 0.41203 0.24060 10 1PX -0.08861 -0.00223 0.35915 -0.13169 -0.15347 11 1PY 0.02649 0.49386 0.17884 0.25568 -0.19542 12 1PZ 0.16522 -0.00154 0.16004 -0.09031 -0.08581 13 4 C 1S -0.02539 -0.04190 -0.08061 -0.34409 -0.18132 14 1PX 0.06720 -0.18989 0.37543 0.10411 0.24880 15 1PY 0.01567 0.45524 -0.01756 0.36474 -0.04214 16 1PZ -0.18104 -0.08618 0.16451 0.07960 0.12959 17 5 C 1S -0.00383 -0.09969 0.14707 0.11643 0.14996 18 1PX -0.06501 -0.13263 0.33907 0.16006 0.32435 19 1PY 0.00414 0.18520 -0.03931 -0.06384 0.08783 20 1PZ 0.10865 -0.07787 0.18681 0.07699 0.16824 21 6 C 1S -0.00151 -0.07140 -0.00476 0.18586 -0.12491 22 1PX 0.04751 -0.03792 0.10431 0.10795 0.03809 23 1PY 0.00365 0.29913 0.07021 -0.33082 0.40285 24 1PZ -0.09679 -0.01118 0.04867 0.05686 0.01903 25 7 H 1S 0.00264 0.08206 0.17109 -0.06275 -0.08013 26 8 H 1S 0.00652 0.19647 0.00629 -0.03328 0.11716 27 9 H 1S -0.00584 -0.19546 -0.00578 0.00868 -0.16224 28 10 H 1S -0.00248 -0.08971 0.14994 0.07672 0.05599 29 11 O 1S -0.14982 0.00298 -0.00036 -0.00105 -0.00139 30 1PX -0.01762 -0.00107 0.00014 0.00416 0.00195 31 1PY 0.31750 -0.01135 0.00484 -0.00169 0.00285 32 1PZ 0.10775 -0.00695 -0.00005 -0.00373 0.00133 33 12 S 1S 0.00342 0.00130 0.00213 0.00133 0.00012 34 1PX -0.43940 0.01564 -0.00179 -0.00248 -0.00638 35 1PY 0.50923 -0.01621 0.00054 -0.00465 0.00399 36 1PZ -0.12955 0.00695 0.00720 0.00347 -0.00123 37 1D 0 0.04292 -0.00458 0.00036 -0.00320 0.00104 38 1D+1 0.10773 -0.00471 -0.00079 0.00158 0.00317 39 1D-1 -0.05577 0.00241 0.00067 -0.00018 -0.00124 40 1D+2 0.28117 -0.00975 0.00250 -0.00360 0.00150 41 1D-2 0.00628 -0.00322 0.00143 -0.00235 0.00065 42 13 O 1S 0.15824 -0.00579 -0.00027 -0.00068 0.00162 43 1PX -0.28685 0.01015 0.00170 0.00322 -0.00178 44 1PY -0.06271 0.00153 -0.00043 0.00239 0.00029 45 1PZ -0.11597 0.00493 -0.00154 -0.00110 -0.00272 46 14 C 1S 0.01724 0.02593 -0.06192 -0.09168 -0.06278 47 1PX 0.05563 -0.07655 0.13129 0.07258 0.05680 48 1PY 0.02175 0.08273 0.00104 0.00724 -0.06388 49 1PZ -0.07188 0.01788 0.09884 0.04930 -0.00878 50 15 H 1S -0.02228 -0.07789 -0.13359 -0.00515 0.09197 51 16 H 1S 0.02315 0.13699 0.04180 0.10559 -0.04335 52 17 C 1S -0.01268 -0.05249 -0.09636 0.03608 0.03012 53 1PX -0.12177 0.05043 0.14992 0.03466 0.04719 54 1PY 0.03926 0.13333 0.08744 0.07195 -0.01667 55 1PZ 0.14490 -0.05300 0.11260 -0.02829 0.04758 56 18 H 1S -0.02666 -0.14079 0.06388 -0.13385 0.02252 57 19 H 1S -0.00020 0.10194 -0.12546 -0.02207 -0.11597 41 42 43 44 45 V V V V V Eigenvalues -- 0.17958 0.18550 0.18986 0.20314 0.20568 1 1 C 1S 0.23082 0.23806 -0.02634 0.42721 0.06659 2 1PX 0.23748 0.07447 0.32301 0.10361 -0.08311 3 1PY -0.05799 0.03046 0.10136 -0.14519 0.00540 4 1PZ 0.11941 0.03247 0.16252 0.05408 -0.04144 5 2 C 1S -0.21025 -0.10100 -0.25434 -0.21374 -0.00388 6 1PX 0.16765 0.13577 0.11614 0.29625 0.00998 7 1PY -0.24492 0.00500 -0.04278 -0.14102 0.14669 8 1PZ 0.08387 0.08004 0.05399 0.14038 0.00472 9 3 C 1S 0.25447 0.23536 -0.06410 -0.16261 -0.06847 10 1PX 0.17404 0.30991 -0.16938 -0.26802 0.03767 11 1PY -0.19459 0.02592 0.06486 0.08951 0.05172 12 1PZ 0.06436 0.10121 -0.07194 -0.10051 0.03423 13 4 C 1S 0.29876 -0.29065 -0.21837 0.05370 -0.04984 14 1PX 0.00067 -0.27633 -0.17543 0.09307 0.16948 15 1PY 0.15223 -0.15092 -0.14848 0.07430 -0.02391 16 1PZ -0.01999 -0.08164 -0.05685 0.02219 0.10301 17 5 C 1S -0.21172 0.19584 -0.24011 0.18108 0.14865 18 1PX -0.04254 -0.12138 0.16007 -0.11385 -0.00441 19 1PY 0.22999 -0.09394 0.08375 -0.00547 -0.25938 20 1PZ -0.02002 -0.07719 0.07590 -0.05358 -0.00221 21 6 C 1S 0.13037 -0.24360 0.00389 -0.24034 -0.23822 22 1PX 0.13585 -0.16725 0.29615 -0.00261 -0.04979 23 1PY 0.14391 -0.03205 0.10251 -0.04348 -0.07832 24 1PZ 0.06917 -0.07819 0.15310 -0.00312 -0.02550 25 7 H 1S -0.01811 -0.11568 0.35040 -0.31990 -0.11232 26 8 H 1S -0.12272 0.06090 0.13441 -0.03566 0.13593 27 9 H 1S -0.07104 -0.09833 0.14120 -0.15461 0.11544 28 10 H 1S 0.00903 0.03680 0.30073 0.20531 0.15253 29 11 O 1S -0.00194 -0.00067 0.00046 0.00112 -0.00059 30 1PX -0.00909 0.01034 0.00552 0.00008 -0.00513 31 1PY 0.00228 0.00407 -0.00089 -0.00235 0.00040 32 1PZ 0.00458 -0.00390 -0.00317 -0.00095 0.00101 33 12 S 1S 0.00258 0.00054 -0.00254 -0.00129 -0.00104 34 1PX -0.01106 -0.01171 0.00241 0.00700 -0.00190 35 1PY 0.00428 -0.00235 -0.00248 -0.00009 -0.00169 36 1PZ 0.00067 0.00613 -0.00186 -0.00093 -0.00312 37 1D 0 0.00353 -0.00169 -0.00182 -0.00160 0.00075 38 1D+1 0.00753 0.00579 -0.00081 -0.00512 0.00555 39 1D-1 -0.00035 -0.00371 0.00188 0.00169 0.00814 40 1D+2 0.00370 -0.00327 -0.00206 0.00010 0.00223 41 1D-2 -0.00477 0.00139 0.00308 0.00099 -0.00117 42 13 O 1S 0.00144 0.00178 -0.00005 -0.00106 -0.00018 43 1PX 0.00164 0.00062 -0.00153 -0.00075 0.00099 44 1PY 0.00060 0.00376 0.00010 -0.00129 -0.00072 45 1PZ -0.00510 -0.00541 0.00059 0.00281 -0.00202 46 14 C 1S -0.18586 -0.16206 0.04650 0.09837 -0.08899 47 1PX 0.25081 0.31479 -0.16760 -0.25179 -0.11653 48 1PY -0.19746 -0.05860 0.03557 0.12157 -0.19937 49 1PZ 0.05114 0.16011 -0.08558 -0.10763 -0.14384 50 15 H 1S 0.09267 -0.12606 0.08948 0.07516 0.29400 51 16 H 1S -0.12973 0.00356 0.02879 0.09222 -0.11190 52 17 C 1S -0.20785 0.27140 0.13996 0.01956 -0.16860 53 1PX 0.06355 -0.20794 -0.21399 0.16767 -0.27470 54 1PY 0.22621 -0.24743 -0.16958 0.02678 0.25475 55 1PZ -0.02694 -0.08383 -0.10863 0.11672 -0.25944 56 18 H 1S -0.06503 -0.01872 -0.01434 0.02330 -0.20666 57 19 H 1S 0.18401 -0.03747 0.08116 -0.20171 0.47955 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21087 0.21236 0.21969 0.22123 1 1 C 1S 0.03749 0.05356 -0.18747 -0.18330 -0.07093 2 1PX 0.01423 -0.01807 0.20952 0.14607 -0.14679 3 1PY 0.06226 -0.06174 0.09933 0.22094 -0.26049 4 1PZ 0.00805 -0.00786 0.10674 0.07392 -0.07457 5 2 C 1S -0.19036 -0.16214 -0.10212 -0.05771 -0.13884 6 1PX -0.07664 -0.03482 -0.02553 -0.13050 -0.10559 7 1PY 0.12733 0.16293 0.09198 -0.11519 0.37738 8 1PZ -0.03897 -0.01975 -0.01772 -0.06501 -0.05095 9 3 C 1S 0.08209 0.10789 0.04199 0.06760 -0.07100 10 1PX 0.01379 0.02027 0.01117 -0.06377 0.06161 11 1PY -0.11338 0.01798 0.05115 -0.19880 -0.11790 12 1PZ -0.00466 0.01698 0.03398 -0.05487 0.02193 13 4 C 1S 0.16087 0.01153 0.03128 0.14926 0.10705 14 1PX 0.00531 -0.00130 0.01437 0.11347 -0.03895 15 1PY 0.11775 0.19657 0.08328 0.04745 -0.11552 16 1PZ -0.01015 -0.02764 -0.01592 0.05206 -0.01814 17 5 C 1S -0.22606 -0.10989 0.21122 0.24086 0.02712 18 1PX -0.06650 -0.03003 -0.15329 -0.20994 -0.04704 19 1PY -0.36921 -0.16745 0.03677 -0.02119 0.34312 20 1PZ -0.03245 -0.00773 -0.07533 -0.10642 -0.02613 21 6 C 1S -0.16373 -0.03173 -0.05041 -0.30301 0.07034 22 1PX -0.00256 -0.00379 -0.15514 -0.00287 0.27475 23 1PY 0.02058 -0.00312 -0.17947 -0.21037 -0.14406 24 1PZ -0.00164 -0.00468 -0.08007 -0.00218 0.13940 25 7 H 1S 0.01319 -0.08819 0.33326 0.33226 -0.19660 26 8 H 1S 0.27713 0.27151 0.16408 -0.03304 0.43555 27 9 H 1S 0.47491 0.19443 -0.20555 -0.19024 -0.29988 28 10 H 1S 0.10805 0.01908 -0.07531 0.25407 0.23884 29 11 O 1S 0.00111 -0.00293 -0.00076 0.00016 0.00059 30 1PX -0.00037 -0.00219 -0.00012 -0.00441 -0.00163 31 1PY -0.00193 0.00274 0.00187 -0.00120 -0.00089 32 1PZ 0.00215 -0.00153 0.00054 0.00195 0.00225 33 12 S 1S 0.00206 -0.00103 0.00141 -0.00001 0.00064 34 1PX -0.00072 -0.00082 -0.00554 0.00312 0.00134 35 1PY 0.00202 0.00048 0.00330 -0.00052 0.00201 36 1PZ 0.00315 -0.00187 0.00284 -0.00280 -0.00076 37 1D 0 -0.00274 0.00610 -0.00305 0.00561 0.00052 38 1D+1 -0.00044 0.00086 0.00982 -0.00727 -0.00201 39 1D-1 -0.00663 0.00380 -0.00089 0.00008 -0.00424 40 1D+2 -0.00358 0.00544 -0.00174 0.00373 -0.00005 41 1D-2 -0.00345 0.00138 0.00284 -0.00504 0.00040 42 13 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 43 1PX 0.00107 -0.00002 0.00073 0.00008 -0.00111 44 1PY 0.00079 -0.00072 -0.00133 0.00070 -0.00064 45 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 46 14 C 1S 0.04373 -0.12436 -0.03358 -0.00799 0.09879 47 1PX 0.12149 0.01941 -0.06679 0.09218 0.08043 48 1PY 0.03304 -0.00678 -0.36842 0.27140 -0.01085 49 1PZ 0.08607 -0.01677 -0.15578 0.12476 0.06377 50 15 H 1S -0.13433 0.07472 0.37131 -0.26085 -0.13501 51 16 H 1S -0.03747 0.07668 -0.32737 0.24088 -0.11192 52 17 C 1S 0.17906 -0.39857 0.07421 -0.19102 0.03946 53 1PX 0.22328 0.05613 0.17519 0.00101 -0.01009 54 1PY 0.22646 -0.36576 -0.02683 0.08263 0.03933 55 1PZ 0.09947 0.11179 0.13755 -0.02722 -0.01149 56 18 H 1S -0.27954 0.61509 0.03700 0.06127 -0.05320 57 19 H 1S -0.27319 0.10065 -0.26739 0.16625 0.00425 51 52 53 54 55 V V V V V Eigenvalues -- 0.22268 0.23446 0.27921 0.28862 0.29451 1 1 C 1S -0.06601 0.06533 -0.00019 0.00035 -0.00022 2 1PX -0.23156 0.08300 -0.00006 0.00026 -0.00040 3 1PY 0.09712 0.01099 0.00031 -0.00036 -0.00001 4 1PZ -0.11673 0.04227 0.00020 0.00002 -0.00022 5 2 C 1S 0.33376 -0.08281 -0.00020 -0.00010 0.00103 6 1PX -0.06572 0.05636 -0.00080 0.00074 -0.00036 7 1PY -0.13549 -0.07492 -0.00075 0.00016 0.00070 8 1PZ -0.03149 0.02729 0.00008 0.00107 0.00105 9 3 C 1S 0.05842 -0.00864 0.00185 -0.00228 0.00055 10 1PX 0.08174 -0.18761 0.00114 -0.00322 0.00632 11 1PY 0.14039 0.10388 -0.00014 0.00303 0.00239 12 1PZ 0.04726 -0.10254 -0.00287 -0.00157 -0.00603 13 4 C 1S 0.00874 -0.08020 0.00222 -0.00204 -0.00025 14 1PX -0.12103 0.07236 -0.00175 -0.00092 -0.00183 15 1PY 0.11798 0.06422 0.00301 -0.00012 0.00067 16 1PZ -0.07134 0.04250 0.00465 0.00199 0.00196 17 5 C 1S -0.10987 0.05278 -0.00039 0.00039 -0.00040 18 1PX -0.10479 0.04255 -0.00055 0.00100 0.00022 19 1PY -0.00923 -0.06869 -0.00024 -0.00008 -0.00009 20 1PZ -0.05264 0.02219 -0.00129 0.00040 -0.00031 21 6 C 1S -0.27192 0.00651 -0.00042 0.00034 0.00010 22 1PX 0.31728 -0.09456 -0.00005 0.00001 0.00019 23 1PY -0.04136 0.02372 -0.00024 0.00020 0.00008 24 1PZ 0.16102 -0.04820 0.00025 -0.00047 0.00007 25 7 H 1S -0.06640 0.01776 0.00022 -0.00017 -0.00007 26 8 H 1S -0.31909 0.00632 -0.00024 0.00034 -0.00049 27 9 H 1S 0.05401 0.02042 0.00025 0.00008 0.00037 28 10 H 1S 0.48306 -0.08785 0.00028 -0.00030 0.00004 29 11 O 1S -0.00088 -0.00092 0.06121 -0.00509 0.05252 30 1PX -0.00046 -0.00546 -0.02395 0.02908 0.06414 31 1PY 0.00085 -0.00383 -0.21589 0.02950 -0.13564 32 1PZ 0.00090 0.00725 -0.05352 -0.04854 0.02843 33 12 S 1S 0.00193 0.00281 -0.11292 0.00562 -0.07602 34 1PX -0.00204 0.00961 -0.01147 -0.01431 -0.04414 35 1PY 0.00180 0.00689 -0.00954 -0.00534 -0.05973 36 1PZ 0.00113 -0.00814 0.00561 0.03864 -0.01702 37 1D 0 -0.00183 -0.00033 0.23686 0.64301 0.67876 38 1D+1 0.00425 -0.01195 0.20044 0.37906 -0.48690 39 1D-1 -0.00350 -0.01591 0.33990 0.44458 -0.48277 40 1D+2 -0.00154 0.00145 -0.03729 -0.12884 0.08256 41 1D-2 0.00130 0.00415 0.81389 -0.46275 0.04785 42 13 O 1S 0.00029 0.00079 0.06245 -0.00406 0.04775 43 1PX 0.00026 -0.00578 -0.19137 0.04700 -0.10273 44 1PY -0.00083 -0.00426 -0.05416 0.02713 0.06268 45 1PZ -0.00097 0.00923 -0.11653 -0.06754 -0.05695 46 14 C 1S 0.05757 0.54528 0.00342 0.01734 -0.02037 47 1PX 0.04606 0.11432 0.00341 0.00928 -0.02673 48 1PY -0.21514 -0.16249 0.00309 0.00268 -0.01688 49 1PZ -0.01187 0.14775 0.00341 -0.01917 0.02452 50 15 H 1S 0.05729 -0.41648 -0.00569 -0.01261 0.00624 51 16 H 1S -0.23128 -0.52600 -0.00038 -0.00586 0.00168 52 17 C 1S 0.00415 -0.12354 0.00463 0.00460 0.00629 53 1PX 0.07199 -0.06159 0.01474 0.00534 0.00793 54 1PY -0.09844 -0.03990 0.00268 -0.00345 0.00085 55 1PZ 0.06954 -0.04406 -0.01292 -0.00483 -0.01079 56 18 H 1S 0.09732 0.08815 -0.00019 -0.00038 -0.00107 57 19 H 1S -0.09789 0.16190 0.00249 -0.00301 -0.00073 56 57 V V Eigenvalues -- 0.29985 0.33106 1 1 C 1S -0.00024 0.00002 2 1PX -0.00013 0.00001 3 1PY 0.00028 0.00003 4 1PZ -0.00004 -0.00005 5 2 C 1S -0.00032 0.00008 6 1PX -0.00061 0.00010 7 1PY -0.00030 -0.00008 8 1PZ -0.00129 -0.00007 9 3 C 1S 0.00331 0.00056 10 1PX 0.00089 -0.00042 11 1PY -0.00166 0.00062 12 1PZ 0.00376 -0.00009 13 4 C 1S 0.00030 0.00057 14 1PX -0.00267 0.00000 15 1PY 0.00078 0.00019 16 1PZ 0.00143 0.00105 17 5 C 1S -0.00068 -0.00004 18 1PX -0.00039 0.00034 19 1PY 0.00011 -0.00012 20 1PZ -0.00017 0.00010 21 6 C 1S -0.00006 0.00005 22 1PX 0.00015 0.00010 23 1PY 0.00007 0.00010 24 1PZ 0.00026 -0.00009 25 7 H 1S 0.00013 0.00000 26 8 H 1S 0.00011 -0.00003 27 9 H 1S 0.00040 0.00031 28 10 H 1S 0.00015 0.00000 29 11 O 1S 0.01085 0.08302 30 1PX 0.06220 0.13170 31 1PY -0.00966 -0.15489 32 1PZ -0.12552 0.01935 33 12 S 1S -0.02178 0.01279 34 1PX -0.01510 0.15756 35 1PY -0.00404 -0.14633 36 1PZ -0.00788 0.03569 37 1D 0 -0.05300 0.05511 38 1D+1 -0.62873 0.35429 39 1D-1 0.63333 -0.13997 40 1D+2 0.38455 0.82869 41 1D-2 -0.09805 0.00144 42 13 O 1S 0.01617 -0.10330 43 1PX -0.09207 0.18485 44 1PY -0.01574 -0.14390 45 1PZ 0.11257 0.05094 46 14 C 1S -0.00291 0.00139 47 1PX 0.00341 0.00028 48 1PY -0.01379 0.00132 49 1PZ 0.00654 -0.00045 50 15 H 1S 0.00063 -0.00133 51 16 H 1S -0.00592 -0.00057 52 17 C 1S 0.01045 0.00993 53 1PX 0.01693 0.01438 54 1PY -0.00528 -0.00403 55 1PZ -0.01612 -0.01950 56 18 H 1S -0.00146 0.00099 57 19 H 1S -0.00115 0.00090 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX -0.05070 0.99899 3 1PY -0.03948 0.03976 1.00228 4 1PZ -0.02647 0.03620 0.02007 0.94543 5 2 C 1S 0.31378 0.43531 -0.14379 0.21736 1.11340 6 1PX -0.42432 -0.26127 0.19429 -0.57334 0.02416 7 1PY 0.16753 0.19677 0.04927 0.09463 -0.06220 8 1PZ -0.21138 -0.57200 0.09289 0.59779 0.00724 9 3 C 1S -0.00141 -0.01417 -0.00458 -0.00983 0.27352 10 1PX 0.00012 0.01926 -0.00603 -0.01980 -0.31099 11 1PY 0.00147 0.02117 0.00802 0.00461 -0.30237 12 1PZ 0.00280 -0.01189 -0.00270 0.04192 -0.17761 13 4 C 1S -0.02494 -0.00198 -0.01672 -0.01083 -0.01164 14 1PX 0.01487 -0.03113 0.02137 0.04750 -0.00046 15 1PY 0.00874 0.00782 -0.00797 0.01088 0.01700 16 1PZ 0.00858 0.05160 0.01309 -0.10894 -0.00377 17 5 C 1S 0.00214 -0.00681 -0.00439 -0.00043 -0.02110 18 1PX -0.00123 0.01051 0.01576 -0.00691 -0.00478 19 1PY 0.01137 -0.00984 0.01811 -0.00653 0.01341 20 1PZ -0.00037 -0.01118 0.00796 0.02952 -0.00127 21 6 C 1S 0.26756 -0.08678 0.46769 -0.04182 0.00140 22 1PX 0.10458 0.11427 0.14803 -0.12911 -0.00897 23 1PY -0.46472 0.14741 -0.63391 0.06934 0.00441 24 1PZ 0.05164 -0.12794 0.07197 0.30408 -0.00268 25 7 H 1S 0.57050 -0.54107 -0.52120 -0.27336 -0.02009 26 8 H 1S -0.01507 -0.01200 -0.00209 -0.00472 0.56826 27 9 H 1S 0.04822 -0.01135 0.07230 -0.00685 0.00789 28 10 H 1S -0.01802 0.00067 -0.01972 0.00087 0.03949 29 11 O 1S -0.00009 0.00258 -0.00012 -0.00553 0.00119 30 1PX 0.00037 -0.01819 0.00036 0.03659 -0.00201 31 1PY 0.00026 0.00494 0.00005 -0.00949 0.00037 32 1PZ 0.00057 0.02759 -0.00033 -0.05302 -0.00026 33 12 S 1S 0.00022 0.01711 -0.00017 -0.03408 0.00229 34 1PX 0.00004 0.00157 0.00027 -0.00337 -0.00417 35 1PY 0.00011 -0.00445 0.00017 0.00995 -0.00259 36 1PZ -0.00124 -0.02136 0.00012 0.03767 0.00742 37 1D 0 -0.00011 0.00555 0.00007 -0.01160 0.00096 38 1D+1 0.00015 0.00250 -0.00011 -0.00443 -0.00131 39 1D-1 0.00011 0.00669 -0.00007 -0.01315 0.00014 40 1D+2 0.00008 0.00110 -0.00011 -0.00149 0.00031 41 1D-2 0.00009 0.00303 0.00011 -0.00630 0.00067 42 13 O 1S 0.00016 -0.00104 -0.00007 0.00288 -0.00035 43 1PX -0.00071 0.00035 0.00026 -0.00362 0.00348 44 1PY -0.00003 -0.00190 -0.00010 0.00386 0.00086 45 1PZ 0.00075 0.01868 -0.00020 -0.03486 -0.00402 46 14 C 1S 0.02298 0.01817 -0.00853 0.03590 -0.02083 47 1PX -0.02793 -0.07582 0.01302 0.06658 0.02582 48 1PY 0.00286 -0.01102 -0.00094 0.03843 0.01990 49 1PZ -0.00743 0.06900 0.00333 -0.15986 0.00927 50 15 H 1S -0.00611 -0.00173 0.00146 -0.01837 0.04981 51 16 H 1S 0.00471 0.00719 0.00016 -0.00020 -0.01888 52 17 C 1S 0.00402 -0.00215 0.00039 0.00805 0.02066 53 1PX -0.00489 -0.01448 -0.00186 0.02811 -0.02438 54 1PY -0.00632 0.00585 -0.00328 -0.01559 -0.02180 55 1PZ -0.00155 0.01731 -0.00087 -0.03703 0.00128 56 18 H 1S -0.00145 0.00085 0.00102 -0.00538 -0.00819 57 19 H 1S -0.00227 -0.00462 -0.00289 0.00943 0.00351 6 7 8 9 10 6 1PX 1.01336 7 1PY -0.01872 1.07768 8 1PZ -0.03327 -0.01061 1.05538 9 3 C 1S 0.31509 0.32554 0.17399 1.08877 10 1PX -0.19600 -0.32883 -0.27168 -0.01596 0.90550 11 1PY -0.32293 -0.22866 -0.17255 0.00352 -0.00243 12 1PZ -0.29122 -0.18938 0.19621 0.01261 0.04195 13 4 C 1S -0.01339 -0.02417 -0.00885 0.28288 -0.10792 14 1PX 0.00787 -0.01457 -0.00882 0.08592 0.12074 15 1PY 0.02286 0.03141 0.01560 -0.46571 0.15469 16 1PZ -0.01262 -0.01389 0.01900 0.06590 -0.14070 17 5 C 1S 0.00155 -0.01509 0.00094 -0.00899 0.00540 18 1PX -0.07416 -0.00832 0.10977 -0.01651 0.00432 19 1PY -0.00326 0.00655 -0.00246 0.01340 0.00731 20 1PZ 0.10635 -0.00234 -0.23137 -0.00837 0.01058 21 6 C 1S 0.00531 -0.01281 0.00326 -0.02467 0.01573 22 1PX 0.00502 0.00469 0.01956 -0.00947 -0.02151 23 1PY -0.02327 0.01954 -0.01121 0.01253 -0.01530 24 1PZ 0.02074 0.00474 -0.02230 -0.01309 0.05551 25 7 H 1S 0.01659 -0.00986 0.00834 0.05056 -0.04830 26 8 H 1S 0.16813 -0.77526 0.08102 -0.01412 0.01811 27 9 H 1S 0.00001 0.00269 -0.00024 0.04041 -0.01217 28 10 H 1S -0.04685 0.01824 -0.02255 0.00660 -0.00547 29 11 O 1S -0.00261 0.00173 0.00892 -0.00249 -0.00522 30 1PX 0.00062 -0.00323 -0.00797 0.01265 0.04644 31 1PY -0.00217 0.00000 0.00523 0.00503 -0.00826 32 1PZ 0.00101 0.00172 -0.00125 -0.00825 -0.06194 33 12 S 1S -0.00203 0.00337 0.01260 -0.00580 -0.04062 34 1PX 0.00794 -0.00356 -0.02632 -0.01289 -0.03055 35 1PY 0.00870 -0.00360 -0.02655 0.00187 0.00690 36 1PZ -0.01211 0.00525 0.04280 0.00516 0.05129 37 1D 0 0.00094 0.00086 0.00064 -0.00471 -0.01820 38 1D+1 0.00231 -0.00101 -0.00762 0.00050 -0.00944 39 1D-1 -0.00011 0.00057 0.00111 -0.00156 -0.01668 40 1D+2 -0.00153 0.00008 0.00322 0.00374 0.00756 41 1D-2 -0.00222 0.00091 0.00688 -0.00161 -0.00640 42 13 O 1S -0.00003 -0.00055 -0.00143 0.00483 0.00963 43 1PX -0.00512 0.00368 0.02052 -0.01055 -0.00838 44 1PY -0.00448 0.00091 0.01110 0.00287 0.01428 45 1PZ 0.00503 -0.00268 -0.01919 -0.00466 -0.05000 46 14 C 1S -0.01760 0.00192 -0.00611 0.31392 0.45805 47 1PX 0.01282 0.02553 0.02984 -0.46214 -0.32980 48 1PY -0.00320 -0.00151 0.00606 0.16249 0.25832 49 1PZ 0.02528 0.01293 -0.02870 -0.15329 -0.43613 50 15 H 1S 0.05528 0.04034 0.00934 -0.00588 -0.02337 51 16 H 1S -0.01330 -0.01601 -0.00694 -0.00500 -0.01296 52 17 C 1S 0.02294 0.02401 0.00721 -0.01042 0.00723 53 1PX -0.00969 -0.02884 -0.04584 0.00586 0.02441 54 1PY -0.02818 -0.02097 0.00136 0.02077 -0.02998 55 1PZ -0.02123 0.00350 0.04759 -0.01174 -0.02957 56 18 H 1S -0.00885 -0.01159 -0.00471 0.05114 -0.01685 57 19 H 1S 0.00319 0.00443 0.00124 -0.01517 0.01396 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00572 0.87186 13 4 C 1S 0.46475 -0.02160 1.08698 14 1PX 0.13884 -0.12733 -0.01383 0.99504 15 1PY -0.61288 0.04374 -0.01132 -0.00747 0.97832 16 1PZ 0.09134 0.34334 0.01260 -0.04875 0.00803 17 5 C 1S -0.00963 -0.00363 0.27548 -0.39485 0.11905 18 1PX -0.02284 -0.00171 0.40870 -0.40603 0.16324 19 1PY 0.01664 0.00876 -0.14109 0.17551 0.03806 20 1PZ -0.00920 -0.01207 0.22369 -0.37787 0.08624 21 6 C 1S -0.00077 0.00936 -0.00228 0.00303 -0.00119 22 1PX -0.00266 0.05822 -0.01680 0.00761 -0.01448 23 1PY -0.02150 -0.00838 -0.00538 0.01115 0.00448 24 1PZ -0.00701 -0.10307 -0.01016 0.02695 -0.01132 25 7 H 1S -0.04609 -0.02877 0.00585 -0.00546 -0.00079 26 8 H 1S 0.00345 0.01276 0.04010 0.01193 -0.05780 27 9 H 1S 0.05804 -0.00043 -0.01692 0.02679 0.00002 28 10 H 1S -0.00031 -0.00452 0.05014 -0.06147 0.01786 29 11 O 1S -0.00200 0.00706 -0.00130 -0.03017 0.00658 30 1PX 0.00577 -0.08113 0.00839 0.01024 -0.00013 31 1PY -0.00239 0.02263 0.00748 -0.00633 0.00745 32 1PZ -0.01374 0.12231 -0.00100 -0.02388 0.00517 33 12 S 1S -0.00691 0.08096 -0.00045 -0.00496 0.00349 34 1PX -0.00567 0.03293 0.00314 0.03335 0.00256 35 1PY 0.00483 -0.01015 0.00534 0.06314 -0.00590 36 1PZ 0.01123 -0.09949 -0.00280 -0.04866 0.00815 37 1D 0 -0.00205 0.02831 0.00031 -0.00071 0.00236 38 1D+1 -0.00228 0.01620 0.00027 0.00907 -0.00258 39 1D-1 -0.00356 0.03204 -0.00045 -0.01136 0.00197 40 1D+2 0.00022 -0.00272 -0.00299 -0.01281 -0.00141 41 1D-2 -0.00177 0.01130 0.00293 -0.00678 0.00463 42 13 O 1S 0.00105 -0.00946 0.00018 0.00233 -0.00203 43 1PX 0.00161 -0.00381 -0.00153 -0.02392 0.00526 44 1PY 0.00033 -0.02319 -0.00202 -0.02953 -0.00093 45 1PZ -0.01090 0.09544 0.00028 0.02536 -0.00129 46 14 C 1S -0.14869 0.11803 -0.01347 -0.00571 0.01774 47 1PX 0.23880 -0.51899 0.01635 -0.00248 -0.03189 48 1PY 0.05940 -0.02936 -0.02584 0.00264 0.03148 49 1PZ 0.02533 0.54192 -0.00013 0.01906 -0.00558 50 15 H 1S 0.01159 0.04287 -0.01459 0.00769 0.01758 51 16 H 1S -0.01676 0.00697 0.05045 0.01592 -0.06755 52 17 C 1S -0.01085 -0.01443 0.31522 0.34713 0.33928 53 1PX 0.02210 -0.04412 -0.35072 -0.04631 -0.37981 54 1PY 0.01624 0.01853 -0.35368 -0.40482 -0.22683 55 1PZ -0.01713 0.05238 -0.11058 -0.36927 -0.07635 56 18 H 1S 0.06802 0.00626 -0.01222 -0.01810 -0.00818 57 19 H 1S -0.01750 -0.02008 -0.01392 -0.01194 -0.02411 16 17 18 19 20 16 1PZ 1.08225 17 5 C 1S -0.22012 1.10996 18 1PX -0.40132 -0.00841 0.96135 19 1PY 0.09695 0.06829 -0.01267 1.05513 20 1PZ 0.13252 -0.00671 0.00563 -0.00502 0.94331 21 6 C 1S 0.00454 0.31371 -0.31872 -0.35390 -0.16197 22 1PX 0.03158 0.33561 -0.03076 -0.32926 -0.46629 23 1PY 0.00797 0.33893 -0.32719 -0.22900 -0.16848 24 1PZ -0.03190 0.17327 -0.46859 -0.16651 0.64897 25 7 H 1S -0.00375 0.03964 -0.03434 -0.03880 -0.01773 26 8 H 1S 0.01000 0.00865 0.00228 -0.00356 0.00045 27 9 H 1S 0.01404 0.56937 -0.14351 0.78273 -0.07454 28 10 H 1S -0.03536 -0.01779 0.00424 0.01425 0.00138 29 11 O 1S 0.05919 0.00088 -0.00226 -0.00061 0.00891 30 1PX -0.02290 -0.00588 0.00891 0.00275 -0.03819 31 1PY 0.02030 -0.00018 -0.00364 0.00030 0.00696 32 1PZ 0.04781 0.00504 -0.01360 -0.00154 0.04363 33 12 S 1S 0.01329 0.00225 -0.00701 -0.00106 0.02188 34 1PX -0.05999 -0.00210 -0.00215 0.00129 -0.00410 35 1PY -0.10718 -0.00004 0.00342 0.00033 -0.00863 36 1PZ 0.09299 -0.00213 0.00707 0.00002 -0.01968 37 1D 0 0.00235 0.00044 -0.00315 -0.00006 0.00749 38 1D+1 -0.01889 0.00038 0.00044 -0.00013 0.00042 39 1D-1 0.01969 0.00065 -0.00301 -0.00029 0.00862 40 1D+2 0.01959 0.00112 -0.00078 -0.00046 0.00542 41 1D-2 0.01794 -0.00042 -0.00277 0.00022 0.00397 42 13 O 1S -0.00450 0.00037 0.00119 -0.00015 -0.00110 43 1PX 0.04485 -0.00055 -0.00365 0.00003 0.00594 44 1PY 0.05038 0.00028 -0.00055 -0.00028 0.00290 45 1PZ -0.04871 0.00136 -0.00592 -0.00022 0.01558 46 14 C 1S -0.00493 0.01972 0.03068 -0.01139 0.00672 47 1PX 0.02560 -0.03155 -0.02785 0.01581 -0.05163 48 1PY 0.00481 0.01060 0.01933 -0.00364 -0.00583 49 1PZ -0.04580 -0.00118 -0.02718 0.00030 0.05052 50 15 H 1S -0.02797 0.00436 0.00361 -0.00290 0.00742 51 16 H 1S 0.00889 -0.00591 -0.00926 0.00446 -0.00346 52 17 C 1S 0.10112 -0.01892 -0.00664 -0.01132 -0.01188 53 1PX -0.46151 0.02095 0.02552 -0.00896 -0.01918 54 1PY -0.01849 -0.00712 0.00383 -0.00565 0.01953 55 1PZ 0.56403 0.01319 -0.00921 -0.00502 0.04315 56 18 H 1S -0.01444 -0.01832 -0.01957 0.00815 -0.00378 57 19 H 1S -0.00599 0.05164 0.06512 -0.01257 0.02041 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX -0.06158 1.06685 23 1PY 0.01327 -0.01783 0.98728 24 1PZ -0.03204 0.00195 -0.01008 1.06149 25 7 H 1S -0.01998 -0.00605 0.02577 -0.00273 0.85873 26 8 H 1S 0.04762 0.01755 -0.07091 0.00731 -0.01474 27 9 H 1S -0.01842 -0.01466 -0.01098 -0.00789 -0.01430 28 10 H 1S 0.57190 -0.68608 0.20659 -0.34790 -0.01126 29 11 O 1S 0.00019 0.01034 0.00044 -0.02028 0.00041 30 1PX 0.00069 -0.00620 0.00024 0.01407 -0.00061 31 1PY 0.00040 0.00355 0.00040 -0.00630 0.00003 32 1PZ -0.00038 0.00665 -0.00010 -0.01522 -0.00013 33 12 S 1S -0.00020 0.00348 0.00038 -0.00739 0.00057 34 1PX 0.00012 -0.01494 -0.00021 0.03002 -0.00078 35 1PY 0.00004 -0.02063 -0.00067 0.04100 -0.00089 36 1PZ 0.00052 0.02222 0.00116 -0.04186 0.00190 37 1D 0 -0.00007 -0.00026 0.00009 0.00037 0.00021 38 1D+1 -0.00014 -0.00417 -0.00026 0.00771 -0.00030 39 1D-1 -0.00002 0.00334 0.00008 -0.00693 0.00008 40 1D+2 -0.00009 0.00373 -0.00015 -0.00787 -0.00004 41 1D-2 0.00021 0.00368 0.00037 -0.00664 0.00021 42 13 O 1S 0.00000 -0.00053 -0.00016 0.00093 -0.00019 43 1PX -0.00010 0.01046 0.00068 -0.02035 0.00115 44 1PY -0.00008 0.01071 0.00008 -0.02150 0.00021 45 1PZ -0.00018 -0.01219 -0.00051 0.02311 -0.00103 46 14 C 1S 0.00416 0.00139 0.00036 0.00106 -0.00760 47 1PX -0.00683 0.00450 0.00267 -0.01218 0.01229 48 1PY 0.00385 0.00328 -0.00125 -0.00159 -0.00105 49 1PZ -0.00304 -0.01423 0.00055 0.02279 0.00396 50 15 H 1S -0.00204 -0.00703 0.00240 0.01099 0.01036 51 16 H 1S -0.00131 -0.00104 -0.00156 -0.00063 -0.00414 52 17 C 1S 0.02354 0.01660 0.02232 0.02480 0.00549 53 1PX -0.02281 -0.06892 -0.02366 0.08814 -0.00661 54 1PY -0.01521 0.00301 -0.01584 -0.04646 -0.00398 55 1PZ -0.00740 0.07021 -0.00557 -0.15375 0.00053 56 18 H 1S 0.00406 0.00404 0.00159 0.00334 -0.00081 57 19 H 1S -0.00793 -0.00977 -0.00751 -0.00518 0.00041 26 27 28 29 30 26 8 H 1S 0.83941 27 9 H 1S 0.01116 0.85668 28 10 H 1S -0.01187 -0.01429 0.84551 29 11 O 1S -0.00046 -0.00051 0.00020 1.88482 30 1PX 0.00116 -0.00018 -0.00140 -0.08249 1.62247 31 1PY -0.00016 -0.00042 -0.00012 0.21814 0.14141 32 1PZ -0.00226 -0.00091 0.00113 -0.01637 0.05336 33 12 S 1S -0.00060 -0.00058 0.00056 0.05190 0.13724 34 1PX -0.00107 0.00021 -0.00063 -0.10927 0.39210 35 1PY 0.00017 0.00097 -0.00021 0.32590 0.41340 36 1PZ 0.00150 -0.00094 -0.00068 0.03449 0.00036 37 1D 0 -0.00021 -0.00021 0.00006 -0.06597 0.00839 38 1D+1 -0.00024 0.00020 0.00016 0.00552 -0.04437 39 1D-1 -0.00053 -0.00035 0.00020 -0.01080 0.01396 40 1D+2 0.00000 -0.00003 0.00031 -0.05012 -0.27386 41 1D-2 -0.00017 -0.00038 -0.00016 -0.09103 0.13274 42 13 O 1S 0.00014 0.00015 0.00011 0.04256 -0.06756 43 1PX 0.00025 -0.00049 -0.00014 -0.06487 0.06182 44 1PY 0.00007 -0.00002 0.00020 -0.07696 -0.26396 45 1PZ -0.00146 0.00001 0.00037 -0.05424 0.08076 46 14 C 1S -0.01000 -0.00776 0.00514 0.00577 0.01795 47 1PX 0.01205 0.01133 -0.00773 0.01834 0.01106 48 1PY -0.00586 -0.00586 0.00118 0.00155 0.00046 49 1PZ -0.00367 0.00075 0.00003 -0.03310 -0.01861 50 15 H 1S 0.00380 -0.00294 0.00082 -0.00354 0.01256 51 16 H 1S 0.01838 0.00903 -0.00016 0.00502 0.00718 52 17 C 1S -0.00654 -0.01189 -0.00659 -0.00928 -0.03926 53 1PX 0.00778 0.00805 0.00744 0.02943 -0.11969 54 1PY 0.00674 0.01020 0.00555 -0.01449 0.05408 55 1PZ -0.00234 -0.00326 0.00347 -0.04742 0.16406 56 18 H 1S 0.00930 0.01977 -0.00373 0.00146 -0.00822 57 19 H 1S -0.00247 0.00435 0.01087 -0.00457 0.00092 31 32 33 34 35 31 1PY 1.50555 32 1PZ 0.01904 1.62597 33 12 S 1S -0.14131 0.03055 1.88046 34 1PX 0.29707 -0.02159 -0.14685 0.80201 35 1PY -0.57089 -0.04506 -0.16450 0.06076 0.82766 36 1PZ -0.13775 0.57897 -0.15682 0.03566 0.03408 37 1D 0 0.20342 0.00836 0.09419 -0.07389 -0.08245 38 1D+1 -0.01443 -0.15399 -0.02710 0.06200 0.01713 39 1D-1 0.01311 0.23785 0.03323 -0.02106 0.01219 40 1D+2 0.06457 -0.01063 -0.00509 0.07133 -0.06763 41 1D-2 0.35161 0.05021 0.15342 -0.05433 -0.06060 42 13 O 1S -0.07505 -0.04429 0.06717 0.32786 -0.10306 43 1PX 0.06690 0.16101 -0.14886 -0.46124 0.24981 44 1PY 0.10470 -0.05437 0.13384 0.38046 0.42843 45 1PZ 0.11882 -0.22070 -0.00663 -0.37206 0.08193 46 14 C 1S 0.01489 -0.03516 0.00964 -0.06333 -0.04586 47 1PX 0.02993 -0.03472 0.04402 -0.09445 -0.09156 48 1PY 0.02563 -0.02295 0.02684 -0.06360 -0.02127 49 1PZ -0.04549 0.00748 -0.07137 0.18042 0.14920 50 15 H 1S 0.00382 -0.03786 0.00039 -0.00779 0.00677 51 16 H 1S -0.01423 -0.00059 0.00029 -0.00339 -0.01821 52 17 C 1S 0.02073 0.02598 0.01088 0.00327 0.02827 53 1PX 0.07003 0.15472 0.05903 0.00487 0.01465 54 1PY -0.01285 -0.06289 -0.02219 -0.00301 -0.00229 55 1PZ -0.08657 -0.20589 -0.08674 -0.00870 -0.00491 56 18 H 1S 0.00553 0.00529 0.00534 -0.00481 0.01381 57 19 H 1S 0.01002 0.01229 0.00506 0.00539 0.03017 36 37 38 39 40 36 1PZ 0.81839 37 1D 0 -0.02218 0.07275 38 1D+1 0.05478 -0.00433 0.05376 39 1D-1 0.01412 0.00921 -0.03959 0.04771 40 1D+2 0.01420 0.00036 0.01442 0.00167 0.09633 41 1D-2 -0.07143 0.11008 -0.02990 0.03325 0.00363 42 13 O 1S 0.11881 -0.05291 0.04558 -0.02388 0.04774 43 1PX -0.42688 0.12527 -0.17364 0.13341 -0.03622 44 1PY 0.15159 0.04263 0.07164 0.02745 0.27641 45 1PZ 0.46732 0.19211 0.16037 -0.09059 -0.09579 46 14 C 1S 0.09610 -0.00085 -0.02120 -0.01117 0.00798 47 1PX 0.17316 0.00667 -0.03377 -0.01285 0.01001 48 1PY 0.09995 0.00883 -0.02330 -0.00346 0.01665 49 1PZ -0.21195 0.01041 0.04193 0.00934 -0.02839 50 15 H 1S 0.06628 0.00876 -0.01163 -0.00953 0.00066 51 16 H 1S 0.00549 -0.00591 0.00117 -0.00450 -0.00688 52 17 C 1S -0.02222 0.00168 0.00390 -0.00314 -0.00206 53 1PX -0.06381 0.02177 0.00339 0.01666 0.00993 54 1PY 0.02530 -0.01062 -0.00064 -0.00770 -0.00414 55 1PZ 0.05779 -0.03033 0.00279 -0.03191 -0.01049 56 18 H 1S 0.00758 -0.00337 -0.00051 -0.00067 -0.00228 57 19 H 1S -0.01892 0.00079 0.00525 -0.00656 -0.00331 41 42 43 44 45 41 1D-2 0.20279 42 13 O 1S -0.08507 1.87490 43 1PX 0.30123 0.23090 1.49497 44 1PY 0.17064 -0.09830 0.12708 1.62550 45 1PZ 0.17824 0.07417 -0.02056 0.02693 1.63784 46 14 C 1S 0.01163 -0.00025 0.02982 0.02016 -0.05177 47 1PX 0.02496 -0.00370 0.05047 0.02667 -0.06765 48 1PY 0.01052 0.00189 0.02366 0.00496 -0.04617 49 1PZ -0.04113 -0.00689 -0.05414 -0.06214 0.08041 50 15 H 1S -0.00096 0.00002 0.00955 -0.00265 -0.02631 51 16 H 1S -0.00008 0.00019 0.00191 0.00630 -0.00007 52 17 C 1S -0.00208 0.00165 -0.00516 -0.00991 0.00804 53 1PX 0.01254 -0.00293 0.00612 -0.00808 0.04006 54 1PY -0.00755 0.00132 -0.00187 0.00192 -0.01702 55 1PZ -0.02401 0.00813 -0.01963 0.00762 -0.05015 56 18 H 1S -0.00414 0.00079 0.00047 -0.00378 -0.00341 57 19 H 1S -0.00361 0.00241 -0.01063 -0.00880 0.01089 46 47 48 49 50 46 14 C 1S 1.12853 47 1PX 0.06684 1.08292 48 1PY -0.01288 0.03999 1.17448 49 1PZ -0.00977 -0.03890 0.00713 1.15755 50 15 H 1S 0.55013 0.45193 0.46113 0.47597 0.82140 51 16 H 1S 0.54950 0.16717 -0.79243 -0.00511 0.01841 52 17 C 1S -0.02337 -0.01418 -0.02089 0.01118 0.00272 53 1PX -0.03055 -0.09525 -0.04450 0.13507 0.01558 54 1PY 0.01840 0.03110 0.01607 -0.05912 -0.01665 55 1PZ 0.02293 0.10866 0.04722 -0.22856 -0.01262 56 18 H 1S 0.00842 0.00565 0.00553 0.00087 -0.00043 57 19 H 1S 0.00305 -0.00264 0.01362 0.00393 0.04287 51 52 53 54 55 51 16 H 1S 0.82330 52 17 C 1S 0.00983 1.13749 53 1PX 0.01074 0.02481 0.96651 54 1PY -0.00590 0.04822 -0.02249 1.06761 55 1PZ -0.00547 0.03907 0.13261 -0.06529 0.91748 56 18 H 1S 0.00396 0.55477 -0.11455 0.77335 -0.22025 57 19 H 1S 0.00051 0.55932 0.61354 -0.16697 0.49681 56 57 56 18 H 1S 0.85223 57 19 H 1S -0.00802 0.85241 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99899 3 1PY 0.00000 0.00000 1.00228 4 1PZ 0.00000 0.00000 0.00000 0.94543 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11340 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01336 7 1PY 0.00000 1.07768 8 1PZ 0.00000 0.00000 1.05538 9 3 C 1S 0.00000 0.00000 0.00000 1.08877 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90550 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00000 0.87186 13 4 C 1S 0.00000 0.00000 1.08698 14 1PX 0.00000 0.00000 0.00000 0.99504 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97832 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08225 17 5 C 1S 0.00000 1.10996 18 1PX 0.00000 0.00000 0.96135 19 1PY 0.00000 0.00000 0.00000 1.05513 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94331 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX 0.00000 1.06685 23 1PY 0.00000 0.00000 0.98728 24 1PZ 0.00000 0.00000 0.00000 1.06149 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85873 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83941 27 9 H 1S 0.00000 0.85668 28 10 H 1S 0.00000 0.00000 0.84551 29 11 O 1S 0.00000 0.00000 0.00000 1.88482 30 1PX 0.00000 0.00000 0.00000 0.00000 1.62247 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.50555 32 1PZ 0.00000 1.62597 33 12 S 1S 0.00000 0.00000 1.88046 34 1PX 0.00000 0.00000 0.00000 0.80201 35 1PY 0.00000 0.00000 0.00000 0.00000 0.82766 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.81839 37 1D 0 0.00000 0.07275 38 1D+1 0.00000 0.00000 0.05376 39 1D-1 0.00000 0.00000 0.00000 0.04771 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.09633 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.20279 42 13 O 1S 0.00000 1.87490 43 1PX 0.00000 0.00000 1.49497 44 1PY 0.00000 0.00000 0.00000 1.62550 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.63784 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12853 47 1PX 0.00000 1.08292 48 1PY 0.00000 0.00000 1.17448 49 1PZ 0.00000 0.00000 0.00000 1.15755 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.82140 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.82330 52 17 C 1S 0.00000 1.13749 53 1PX 0.00000 0.00000 0.96651 54 1PY 0.00000 0.00000 0.00000 1.06761 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.91748 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85223 57 19 H 1S 0.00000 0.85241 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99899 3 1PY 1.00228 4 1PZ 0.94543 5 2 C 1S 1.11340 6 1PX 1.01336 7 1PY 1.07768 8 1PZ 1.05538 9 3 C 1S 1.08877 10 1PX 0.90550 11 1PY 0.92934 12 1PZ 0.87186 13 4 C 1S 1.08698 14 1PX 0.99504 15 1PY 0.97832 16 1PZ 1.08225 17 5 C 1S 1.10996 18 1PX 0.96135 19 1PY 1.05513 20 1PZ 0.94331 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98728 24 1PZ 1.06149 25 7 H 1S 0.85873 26 8 H 1S 0.83941 27 9 H 1S 0.85668 28 10 H 1S 0.84551 29 11 O 1S 1.88482 30 1PX 1.62247 31 1PY 1.50555 32 1PZ 1.62597 33 12 S 1S 1.88046 34 1PX 0.80201 35 1PY 0.82766 36 1PZ 0.81839 37 1D 0 0.07275 38 1D+1 0.05376 39 1D-1 0.04771 40 1D+2 0.09633 41 1D-2 0.20279 42 13 O 1S 1.87490 43 1PX 1.49497 44 1PY 1.62550 45 1PZ 1.63784 46 14 C 1S 1.12853 47 1PX 1.08292 48 1PY 1.17448 49 1PZ 1.15755 50 15 H 1S 0.82140 51 16 H 1S 0.82330 52 17 C 1S 1.13749 53 1PX 0.96651 54 1PY 1.06761 55 1PZ 0.91748 56 18 H 1S 0.85223 57 19 H 1S 0.85241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142598 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069751 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839411 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845512 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638801 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801856 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633214 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543479 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821405 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823299 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.089102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852233 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852412 Mulliken charges: 1 1 C -0.055080 2 C -0.259813 3 C 0.204529 4 C -0.142598 5 C -0.069751 6 C -0.221156 7 H 0.141272 8 H 0.160589 9 H 0.143321 10 H 0.154488 11 O -0.638801 12 S 1.198144 13 O -0.633214 14 C -0.543479 15 H 0.178595 16 H 0.176701 17 C -0.089102 18 H 0.147767 19 H 0.147588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086191 2 C -0.099224 3 C 0.204529 4 C -0.142598 5 C 0.073570 6 C -0.066668 11 O -0.638801 12 S 1.198144 13 O -0.633214 14 C -0.188182 17 C 0.206253 APT charges: 1 1 C -0.055080 2 C -0.259813 3 C 0.204529 4 C -0.142598 5 C -0.069751 6 C -0.221156 7 H 0.141272 8 H 0.160589 9 H 0.143321 10 H 0.154488 11 O -0.638801 12 S 1.198144 13 O -0.633214 14 C -0.543479 15 H 0.178595 16 H 0.176701 17 C -0.089102 18 H 0.147767 19 H 0.147588 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086191 2 C -0.099224 3 C 0.204529 4 C -0.142598 5 C 0.073570 6 C -0.066668 11 O -0.638801 12 S 1.198144 13 O -0.633214 14 C -0.188182 17 C 0.206253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8208 Y= 0.5584 Z= -0.3803 Tot= 2.9006 N-N= 3.373207748173D+02 E-N=-6.031580826153D+02 KE=-3.430482831644D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168740 -0.903650 2 O -1.101680 -1.079854 3 O -1.080559 -0.893056 4 O -1.018458 -1.014049 5 O -0.992435 -1.003331 6 O -0.905688 -0.908853 7 O -0.848913 -0.859796 8 O -0.775898 -0.777238 9 O -0.747678 -0.660458 10 O -0.716780 -0.679372 11 O -0.636862 -0.621376 12 O -0.613537 -0.579000 13 O -0.593760 -0.609626 14 O -0.561426 -0.453725 15 O -0.544898 -0.420836 16 O -0.540171 -0.425696 17 O -0.531522 -0.525538 18 O -0.518622 -0.427095 19 O -0.513120 -0.530801 20 O -0.496814 -0.469502 21 O -0.481654 -0.445767 22 O -0.457811 -0.442646 23 O -0.443677 -0.332517 24 O -0.436216 -0.436637 25 O -0.427614 -0.277534 26 O -0.401414 -0.384017 27 O -0.380387 -0.366192 28 O -0.343873 -0.288721 29 O -0.312836 -0.335535 30 V -0.038823 -0.289049 31 V -0.013119 -0.178014 32 V 0.022822 -0.163679 33 V 0.030636 -0.238860 34 V 0.040731 -0.195644 35 V 0.088658 -0.205853 36 V 0.100919 -0.068913 37 V 0.138639 -0.214490 38 V 0.140112 -0.210252 39 V 0.156062 -0.225794 40 V 0.165487 -0.197083 41 V 0.179580 -0.216218 42 V 0.185498 -0.207823 43 V 0.189859 -0.214365 44 V 0.203145 -0.217394 45 V 0.205684 -0.239005 46 V 0.209838 -0.244595 47 V 0.210870 -0.255872 48 V 0.212357 -0.238431 49 V 0.219692 -0.221965 50 V 0.221227 -0.212588 51 V 0.222684 -0.224492 52 V 0.234455 -0.256060 53 V 0.279214 -0.063820 54 V 0.288615 -0.119639 55 V 0.294512 -0.095719 56 V 0.299854 -0.102751 57 V 0.331061 -0.035810 Total kinetic energy from orbitals=-3.430482831644D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.270 -14.939 106.595 18.808 -1.839 37.930 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005404 0.000007339 -0.000003710 2 6 0.000007262 0.000002655 0.000007206 3 6 -0.000025696 0.000015339 -0.000006968 4 6 -0.000016904 -0.000025074 -0.000002724 5 6 0.000008478 0.000001682 0.000003832 6 6 -0.000003079 -0.000009695 -0.000001518 7 1 -0.000000080 0.000000019 -0.000000013 8 1 -0.000000365 -0.000000054 0.000000671 9 1 -0.000000153 0.000000145 0.000000149 10 1 0.000000188 -0.000000091 -0.000000123 11 8 -0.000017642 0.000023234 0.000014419 12 16 0.000004223 -0.000025312 0.000002040 13 8 0.000010594 -0.000000276 -0.000001805 14 6 0.000018127 -0.000005290 -0.000011084 15 1 0.000000206 0.000001022 0.000002203 16 1 -0.000001049 -0.000002270 0.000002970 17 6 0.000023686 0.000015517 -0.000012689 18 1 -0.000004057 0.000000578 0.000000694 19 1 0.000001664 0.000000533 0.000006450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025696 RMS 0.000009941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 3 14 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766503 -1.137234 -0.432190 2 6 0 -1.612030 -1.553252 0.143980 3 6 0 -0.632232 -0.604038 0.661472 4 6 0 -0.931574 0.813386 0.528747 5 6 0 -2.175161 1.198074 -0.124268 6 6 0 -3.057746 0.272189 -0.573459 7 1 0 -3.505032 -1.847573 -0.804436 8 1 0 -1.384026 -2.612427 0.255519 9 1 0 -2.372763 2.265531 -0.228394 10 1 0 -3.994913 0.555414 -1.047139 11 8 0 1.399174 1.190538 -0.523465 12 16 0 1.930141 -0.169372 -0.579534 13 8 0 3.206204 -0.647238 -0.147991 14 6 0 0.594763 -1.039187 1.109658 15 1 0 1.197652 -0.470704 1.811011 16 1 0 0.849860 -2.091300 1.129980 17 6 0 0.011899 1.761235 0.853619 18 1 0 -0.093309 2.798967 0.557616 19 1 0 0.818700 1.591660 1.558624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355674 0.000000 3 C 2.456727 1.459044 0.000000 4 C 2.845222 2.492397 1.454755 0.000000 5 C 2.428614 2.821146 2.499124 1.456338 0.000000 6 C 1.446117 2.436606 2.859361 2.455272 1.355726 7 H 1.090217 2.137656 3.456623 3.934561 3.392219 8 H 2.135505 1.089164 2.182571 3.466347 3.910249 9 H 3.431527 3.911583 3.472137 2.181516 1.090575 10 H 2.179956 3.397553 3.946049 3.454564 2.139206 11 O 4.772810 4.128100 2.958241 2.584913 3.596565 12 S 4.797597 3.871120 2.880067 3.222346 4.350940 13 O 5.999508 4.911363 3.923097 4.439887 5.689009 14 C 3.699327 2.463073 1.376860 2.469654 3.768340 15 H 4.603340 3.441687 2.165108 2.797622 4.231546 16 H 4.053233 2.706029 2.151289 3.460085 4.641537 17 C 4.215916 3.758531 2.458931 1.376262 2.461025 18 H 4.859976 4.628112 3.446980 2.155470 2.713288 19 H 4.925839 4.219021 2.780499 2.174814 3.456912 6 7 8 9 10 6 C 0.000000 7 H 2.178717 0.000000 8 H 3.436503 2.491420 0.000000 9 H 2.135810 4.304821 5.000624 0.000000 10 H 1.087599 2.464394 4.306839 2.495238 0.000000 11 O 4.550824 5.775837 4.776563 3.933215 5.456536 12 S 5.007398 5.692806 4.201135 4.956514 5.987507 13 O 6.345348 6.849263 5.009490 6.294089 7.356013 14 C 4.230061 4.596255 2.668378 4.638724 5.315981 15 H 4.934166 5.554418 3.697511 4.939030 6.015369 16 H 4.874133 4.771420 2.454893 5.586811 5.934371 17 C 3.698179 5.304851 4.629821 2.666773 4.595805 18 H 4.056084 5.923291 5.571391 2.469468 4.778209 19 H 4.616667 6.008913 4.921832 3.719271 5.570878 11 12 13 14 15 11 O 0.000000 12 S 1.460967 0.000000 13 O 2.604565 1.429308 0.000000 14 C 2.878514 2.322323 2.924881 0.000000 15 H 2.872301 2.518342 2.811251 1.085608 0.000000 16 H 3.715654 2.789848 3.044812 1.082787 1.791953 17 C 2.036318 3.075846 4.124021 2.871872 2.702621 18 H 2.446076 3.768090 4.822966 3.938226 3.732068 19 H 2.198396 2.984670 3.691256 2.678260 2.112024 16 17 18 19 16 H 0.000000 17 C 3.952288 0.000000 18 H 5.013171 1.084240 0.000000 19 H 3.707951 1.084766 1.814214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254137 0.6935557 0.5933964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6740367482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -2.981058 -2.525734 -0.817949 Rot= 1.000000 0.000041 -0.000020 0.000029 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) = -0.392679551544E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-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=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.92D-09 Max=5.48D-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 -0.000165858 0.000288867 0.000018951 2 6 0.000274090 0.000153559 0.000267851 3 6 -0.000473121 0.000356789 -0.000535368 4 6 -0.000255312 -0.000777638 -0.000504050 5 6 0.000490492 -0.000000514 0.000215751 6 6 -0.000018394 -0.000263154 0.000086341 7 1 0.000005149 0.000003330 0.000008761 8 1 0.000003523 0.000008899 0.000010782 9 1 0.000025599 -0.000005540 0.000006112 10 1 0.000006062 0.000011798 0.000018215 11 8 -0.002311483 0.001065082 0.002096537 12 16 -0.001712590 -0.001101596 0.001862024 13 8 -0.000117040 0.000378311 0.000181287 14 6 0.001721160 0.000528717 -0.001650303 15 1 -0.000117048 -0.000115575 0.000045414 16 1 0.000045608 0.000017520 -0.000083754 17 6 0.002634749 -0.000532728 -0.001930736 18 1 0.000149934 -0.000074324 -0.000173658 19 1 -0.000185521 0.000058197 0.000059844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634749 RMS 0.000815876 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 = 0.000003657 at pt 43 Maximum DWI gradient std dev = 0.070526090 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.26924 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767101 -1.135806 -0.431800 2 6 0 -1.610990 -1.552116 0.145458 3 6 0 -0.633399 -0.602315 0.658319 4 6 0 -0.931278 0.809608 0.525558 5 6 0 -2.172500 1.197586 -0.123096 6 6 0 -3.057616 0.271190 -0.572672 7 1 0 -3.504541 -1.847536 -0.803714 8 1 0 -1.383599 -2.611335 0.256738 9 1 0 -2.370450 2.264886 -0.227303 10 1 0 -3.994487 0.556639 -1.045440 11 8 0 1.386272 1.195067 -0.510992 12 16 0 1.924741 -0.171690 -0.574030 13 8 0 3.205668 -0.645175 -0.146943 14 6 0 0.605668 -1.034648 1.096116 15 1 0 1.193255 -0.474681 1.817495 16 1 0 0.855621 -2.088169 1.119288 17 6 0 0.029318 1.755611 0.837943 18 1 0 -0.075457 2.792160 0.535844 19 1 0 0.815045 1.591083 1.568497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357621 0.000000 3 C 2.454721 1.456307 0.000000 4 C 2.841024 2.486810 1.449098 0.000000 5 C 2.427667 2.819268 2.493808 1.453241 0.000000 6 C 1.443566 2.435751 2.855727 2.453022 1.357851 7 H 1.090274 2.138630 3.454211 3.930530 3.392689 8 H 2.136667 1.089052 2.181795 3.461172 3.908262 9 H 3.429849 3.909634 3.467350 2.180791 1.090493 10 H 2.178853 3.397961 3.942445 3.451851 2.140366 11 O 4.763376 4.118436 2.945664 2.567889 3.579850 12 S 4.791986 3.863240 2.871968 3.213858 4.343459 13 O 5.999653 4.910013 3.922846 4.436550 5.685158 14 C 3.704096 2.466798 1.383425 2.467594 3.766638 15 H 4.602264 3.438075 2.167174 2.798596 4.229737 16 H 4.054255 2.705525 2.153471 3.455812 4.637803 17 C 4.218116 3.756488 2.455865 1.383925 2.466372 18 H 4.859033 4.624175 3.442202 2.159409 2.715595 19 H 4.926346 4.217864 2.781619 2.179006 3.455684 6 7 8 9 10 6 C 0.000000 7 H 2.177641 0.000000 8 H 3.434997 2.491253 0.000000 9 H 2.136891 4.304699 4.998570 0.000000 10 H 1.087528 2.465469 4.306792 2.494986 0.000000 11 O 4.539328 5.767424 4.769726 3.916370 5.444795 12 S 5.002002 5.686679 4.193704 4.950332 5.982469 13 O 6.344265 6.848644 5.009003 6.290310 7.354854 14 C 4.231987 4.600430 2.673514 4.636339 5.317882 15 H 4.933470 5.552004 3.693430 4.938261 6.014372 16 H 4.872651 4.771463 2.455972 5.583004 5.933346 17 C 3.704389 5.307152 4.626483 2.674508 4.601702 18 H 4.059233 5.922821 5.566587 2.475359 4.780879 19 H 4.617816 6.009185 4.920880 3.718371 5.570847 11 12 13 14 15 11 O 0.000000 12 S 1.470356 0.000000 13 O 2.613278 1.430862 0.000000 14 C 2.857230 2.296527 2.908072 0.000000 15 H 2.871787 2.519179 2.817426 1.085914 0.000000 16 H 3.703922 2.771864 3.034516 1.083014 1.790204 17 C 1.993780 3.049718 4.101582 2.860835 2.699717 18 H 2.404833 3.743930 4.800755 3.927123 3.731556 19 H 2.192578 2.988178 3.695762 2.676088 2.114811 16 17 18 19 16 H 0.000000 17 C 3.941646 0.000000 18 H 5.002491 1.084747 0.000000 19 H 3.706795 1.085424 1.817127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385647 0.6959335 0.5946412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9898033312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000202 -0.000076 -0.000119 Rot= 1.000000 0.000031 -0.000004 0.000024 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) = -0.465159173586E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=6.00D-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 -0.000321322 0.000589129 0.000060989 2 6 0.000513961 0.000380430 0.000580127 3 6 -0.000809733 0.000666182 -0.001177015 4 6 -0.000323737 -0.001535890 -0.001149283 5 6 0.001008075 -0.000077364 0.000501744 6 6 -0.000020295 -0.000517260 0.000222022 7 1 0.000016172 0.000003558 0.000015933 8 1 0.000011671 0.000025704 0.000026593 9 1 0.000060251 -0.000016262 0.000024338 10 1 0.000012260 0.000031087 0.000039993 11 8 -0.005718317 0.002459932 0.005317948 12 16 -0.004329376 -0.002419659 0.004581709 13 8 -0.000235867 0.000825853 0.000456392 14 6 0.003908371 0.001438549 -0.004135923 15 1 -0.000219976 -0.000200274 0.000138775 16 1 0.000134822 0.000073022 -0.000246973 17 6 0.006184429 -0.001630637 -0.004937123 18 1 0.000427420 -0.000161130 -0.000505404 19 1 -0.000298807 0.000065030 0.000185159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006184429 RMS 0.001978626 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 = 0.000005309 at pt 68 Maximum DWI gradient std dev = 0.038202595 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767879 -1.134225 -0.431557 2 6 0 -1.609807 -1.550942 0.147050 3 6 0 -0.635189 -0.600488 0.655030 4 6 0 -0.931618 0.805498 0.522315 5 6 0 -2.169848 1.197150 -0.121660 6 6 0 -3.057611 0.269873 -0.571972 7 1 0 -3.503918 -1.847582 -0.803281 8 1 0 -1.383098 -2.610255 0.257673 9 1 0 -2.368315 2.264212 -0.226320 10 1 0 -3.993976 0.557805 -1.044110 11 8 0 1.373157 1.200670 -0.498727 12 16 0 1.919749 -0.174336 -0.568867 13 8 0 3.205346 -0.643483 -0.145857 14 6 0 0.616798 -1.030057 1.083201 15 1 0 1.187481 -0.479473 1.825452 16 1 0 0.860453 -2.085226 1.110202 17 6 0 0.047331 1.750127 0.822360 18 1 0 -0.059512 2.786025 0.516529 19 1 0 0.809796 1.591602 1.579400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359989 0.000000 3 C 2.452328 1.453027 0.000000 4 C 2.836240 2.480640 1.443010 0.000000 5 C 2.426723 2.817421 2.487956 1.449590 0.000000 6 C 1.440539 2.434850 2.851524 2.450348 1.360421 7 H 1.090326 2.139809 3.451307 3.925910 3.393338 8 H 2.138065 1.088934 2.180922 3.455609 3.906302 9 H 3.427995 3.907703 3.462226 2.180000 1.090396 10 H 2.177498 3.398520 3.938295 3.448635 2.141756 11 O 4.754412 4.109316 2.934073 2.551602 3.563016 12 S 4.786867 3.855560 2.864828 3.206406 4.336562 13 O 6.000156 4.908663 3.923389 4.434012 5.681657 14 C 3.709633 2.470924 1.391162 2.466058 3.765306 15 H 4.600833 3.433642 2.169483 2.799981 4.227761 16 H 4.055394 2.704682 2.156055 3.451581 4.634026 17 C 4.221043 3.754891 2.453410 1.393087 2.472416 18 H 4.858238 4.620521 3.437885 2.164044 2.717596 19 H 4.926849 4.216834 2.783469 2.183554 3.453618 6 7 8 9 10 6 C 0.000000 7 H 2.176306 0.000000 8 H 3.433284 2.491018 0.000000 9 H 2.138222 4.304571 4.996531 0.000000 10 H 1.087474 2.466585 4.306730 2.494670 0.000000 11 O 4.528074 5.759381 4.763637 3.899223 5.432940 12 S 4.997143 5.680745 4.186366 4.944830 5.977794 13 O 6.343533 6.848087 5.008477 6.287039 7.353923 14 C 4.234464 4.605156 2.679198 4.634431 5.320337 15 H 4.932541 5.548980 3.688636 4.937738 6.013138 16 H 4.871080 4.771334 2.456823 5.579323 5.932297 17 C 3.711600 5.310140 4.623627 2.683162 4.608417 18 H 4.062567 5.922512 5.562258 2.480864 4.783363 19 H 4.618679 6.009433 4.920502 3.716640 5.570257 11 12 13 14 15 11 O 0.000000 12 S 1.481325 0.000000 13 O 2.623420 1.432409 0.000000 14 C 2.837379 2.271402 2.891471 0.000000 15 H 2.873876 2.522318 2.825728 1.086167 0.000000 16 H 3.694406 2.755518 3.025695 1.083272 1.788008 17 C 1.950638 3.024073 4.079200 2.849869 2.697638 18 H 2.365721 3.722807 4.781169 3.916758 3.732525 19 H 2.188336 2.994258 3.702806 2.675174 2.119561 16 17 18 19 16 H 0.000000 17 C 3.931152 0.000000 18 H 4.992782 1.085372 0.000000 19 H 3.706990 1.086090 1.819900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508979 0.6981489 0.5957673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2778211754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000142 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611943993459E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595253 0.001042328 0.000069223 2 6 0.000864358 0.000711948 0.001046942 3 6 -0.001432808 0.001087544 -0.002076770 4 6 -0.000584907 -0.002613528 -0.002021084 5 6 0.001684083 -0.000182525 0.000984860 6 6 -0.000063918 -0.000967272 0.000376206 7 1 0.000035792 0.000000387 0.000016049 8 1 0.000024947 0.000049464 0.000039892 9 1 0.000103232 -0.000033076 0.000044969 10 1 0.000024961 0.000056220 0.000055536 11 8 -0.010486823 0.004941178 0.009640297 12 16 -0.007503114 -0.004575054 0.007914946 13 8 -0.000226959 0.001242407 0.000858499 14 6 0.006880071 0.002713267 -0.007339349 15 1 -0.000386445 -0.000324717 0.000334563 16 1 0.000222116 0.000136898 -0.000415138 17 6 0.011173389 -0.003112183 -0.009074112 18 1 0.000734798 -0.000278552 -0.000871590 19 1 -0.000467519 0.000105268 0.000416061 ------------------------------------------------------------------- Cartesian Forces: Max 0.011173389 RMS 0.003566166 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016139400 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80767 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768832 -1.132520 -0.431440 2 6 0 -1.608501 -1.549751 0.148757 3 6 0 -0.637479 -0.598702 0.651625 4 6 0 -0.932486 0.801234 0.519006 5 6 0 -2.167207 1.196782 -0.119993 6 6 0 -3.057713 0.268279 -0.571347 7 1 0 -3.503187 -1.847701 -0.803091 8 1 0 -1.382581 -2.609217 0.258383 9 1 0 -2.366343 2.263531 -0.225443 10 1 0 -3.993389 0.558929 -1.043124 11 8 0 1.359901 1.207188 -0.486611 12 16 0 1.915114 -0.177273 -0.564009 13 8 0 3.205216 -0.642075 -0.144751 14 6 0 0.628042 -1.025478 1.070895 15 1 0 1.180674 -0.484868 1.834258 16 1 0 0.864609 -2.082472 1.102304 17 6 0 0.065799 1.744791 0.806878 18 1 0 -0.045261 2.780526 0.499408 19 1 0 0.803235 1.593118 1.590698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362747 0.000000 3 C 2.449624 1.449225 0.000000 4 C 2.831063 2.474108 1.436815 0.000000 5 C 2.425819 2.815638 2.481778 1.445446 0.000000 6 C 1.437102 2.433927 2.846902 2.447346 1.363392 7 H 1.090361 2.141174 3.447968 3.920880 3.394163 8 H 2.139669 1.088819 2.179905 3.449882 3.904412 9 H 3.426017 3.905825 3.456964 2.179097 1.090289 10 H 2.175936 3.399236 3.933754 3.445010 2.143355 11 O 4.745916 4.100709 2.923413 2.535962 3.546126 12 S 4.782199 3.848063 2.858513 3.199878 4.330187 13 O 6.000999 4.907331 3.924589 4.432188 5.678463 14 C 3.715807 2.475343 1.399810 2.465097 3.764315 15 H 4.599070 3.428467 2.171925 2.801676 4.225559 16 H 4.056683 2.703575 2.158924 3.447542 4.630272 17 C 4.224628 3.753719 2.451665 1.403475 2.479056 18 H 4.857597 4.617139 3.434105 2.169136 2.719294 19 H 4.927251 4.215837 2.785962 2.188225 3.450662 6 7 8 9 10 6 C 0.000000 7 H 2.174747 0.000000 8 H 3.431400 2.490704 0.000000 9 H 2.139783 4.304454 4.994552 0.000000 10 H 1.087447 2.467749 4.306668 2.494304 0.000000 11 O 4.517083 5.751707 4.758274 3.881876 5.421039 12 S 4.992753 5.674987 4.179171 4.939942 5.973438 13 O 6.343107 6.847600 5.007999 6.284213 7.353190 14 C 4.237400 4.610307 2.685332 4.632971 5.323256 15 H 4.931338 5.545402 3.683276 4.937347 6.011637 16 H 4.869471 4.771089 2.457545 5.575814 5.931274 17 C 3.719666 5.313724 4.621259 2.692600 4.615819 18 H 4.066051 5.922351 5.558404 2.485984 4.785668 19 H 4.619151 6.009553 4.920617 3.714034 5.569037 11 12 13 14 15 11 O 0.000000 12 S 1.493648 0.000000 13 O 2.634735 1.433939 0.000000 14 C 2.818908 2.246979 2.875173 0.000000 15 H 2.877779 2.526994 2.835483 1.086456 0.000000 16 H 3.686710 2.740428 3.018002 1.083599 1.785495 17 C 1.907048 2.998938 4.056929 2.839051 2.696263 18 H 2.328541 3.704389 4.763900 3.907122 3.734641 19 H 2.184955 3.002219 3.711790 2.675431 2.125983 16 17 18 19 16 H 0.000000 17 C 3.920882 0.000000 18 H 4.983984 1.086103 0.000000 19 H 3.708403 1.086825 1.822305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624450 0.7002172 0.5967791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5421175312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854342664258E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.30D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000944 0.001637559 0.000042883 2 6 0.001324777 0.001105470 0.001660483 3 6 -0.002317491 0.001483924 -0.003222934 4 6 -0.001060075 -0.003872599 -0.003128265 5 6 0.002484603 -0.000270230 0.001660250 6 6 -0.000153067 -0.001619219 0.000546489 7 1 0.000063449 -0.000006510 0.000008674 8 1 0.000040106 0.000075683 0.000047255 9 1 0.000150676 -0.000053164 0.000063776 10 1 0.000044433 0.000086480 0.000062276 11 8 -0.016384106 0.008570831 0.014841696 12 16 -0.011004168 -0.007618542 0.011647663 13 8 -0.000096380 0.001621447 0.001368853 14 6 0.010486347 0.004234281 -0.010988508 15 1 -0.000616900 -0.000494736 0.000603175 16 1 0.000307446 0.000204248 -0.000584270 17 6 0.017401970 -0.004878453 -0.014112561 18 1 0.001039793 -0.000402002 -0.001226680 19 1 -0.000710470 0.000195535 0.000709744 ------------------------------------------------------------------- Cartesian Forces: Max 0.017401970 RMS 0.005503541 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 = 0.000003969 at pt 69 Maximum DWI gradient std dev = 0.008345321 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769930 -1.130737 -0.431406 2 6 0 -1.607105 -1.548569 0.150555 3 6 0 -0.640034 -0.597126 0.648123 4 6 0 -0.933682 0.797052 0.515610 5 6 0 -2.164592 1.196491 -0.118147 6 6 0 -3.057894 0.266485 -0.570763 7 1 0 -3.502371 -1.847878 -0.803079 8 1 0 -1.382088 -2.608253 0.258907 9 1 0 -2.364498 2.262870 -0.224672 10 1 0 -3.992737 0.560037 -1.042419 11 8 0 1.346550 1.214474 -0.474581 12 16 0 1.910736 -0.180460 -0.559379 13 8 0 3.205234 -0.640855 -0.143622 14 6 0 0.639275 -1.020944 1.059110 15 1 0 1.173188 -0.490683 1.843343 16 1 0 0.868381 -2.079880 1.095100 17 6 0 0.084574 1.739524 0.791448 18 1 0 -0.032396 2.775545 0.484148 19 1 0 0.795639 1.595492 1.601791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365805 0.000000 3 C 2.446749 1.445006 0.000000 4 C 2.825777 2.467529 1.430916 0.000000 5 C 2.424986 2.813956 2.475583 1.440951 0.000000 6 C 1.433378 2.433004 2.842104 2.444174 1.366661 7 H 1.090368 2.142671 3.444320 3.915707 3.395140 8 H 2.141423 1.088717 2.178707 3.444281 3.902636 9 H 3.423986 3.904037 3.451829 2.178043 1.090171 10 H 2.174238 3.400095 3.929068 3.441141 2.145103 11 O 4.737857 4.092588 2.913568 2.520750 3.529233 12 S 4.777869 3.840694 2.852736 3.194033 4.324232 13 O 6.002116 4.906026 3.926177 4.430891 5.675520 14 C 3.722414 2.479936 1.408958 2.464690 3.763592 15 H 4.596992 3.422672 2.174318 2.803576 4.223125 16 H 4.058127 2.702311 2.161866 3.443832 4.626608 17 C 4.228707 3.752876 2.450619 1.414633 2.486161 18 H 4.857094 4.613995 3.430892 2.174336 2.720741 19 H 4.927423 4.214781 2.788945 2.192680 3.446790 6 7 8 9 10 6 C 0.000000 7 H 2.173031 0.000000 8 H 3.429402 2.490298 0.000000 9 H 2.141525 4.304365 4.992676 0.000000 10 H 1.087457 2.468967 4.306623 2.493895 0.000000 11 O 4.506336 5.744384 4.753600 3.864384 5.409133 12 S 4.988705 5.669339 4.172105 4.935535 5.969310 13 O 6.342909 6.847172 5.007615 6.281728 7.352603 14 C 4.240639 4.615712 2.691799 4.631866 5.326487 15 H 4.929835 5.541335 3.677496 4.936999 6.009860 16 H 4.867870 4.770784 2.458253 5.572502 5.930313 17 C 3.728347 5.317720 4.619293 2.702655 4.623713 18 H 4.069626 5.922307 5.554969 2.490775 4.787816 19 H 4.619088 6.009417 4.921108 3.710502 5.567096 11 12 13 14 15 11 O 0.000000 12 S 1.507095 0.000000 13 O 2.646977 1.435460 0.000000 14 C 2.801703 2.223182 2.859228 0.000000 15 H 2.882775 2.532448 2.846014 1.086859 0.000000 16 H 3.680396 2.726097 3.010998 1.084034 1.782785 17 C 1.863087 2.974213 4.034735 2.828343 2.695439 18 H 2.292945 3.688180 4.748487 3.898083 3.737524 19 H 2.181742 3.011328 3.722077 2.676694 2.133780 16 17 18 19 16 H 0.000000 17 C 3.910806 0.000000 18 H 4.975923 1.086947 0.000000 19 H 3.710847 1.087665 1.824087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0733052 0.7021740 0.5976939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7891315950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 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) = -0.120552034643E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.29D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001488598 0.002275661 0.000005638 2 6 0.001830106 0.001484906 0.002342944 3 6 -0.003220289 0.001656166 -0.004494182 4 6 -0.001586873 -0.004984781 -0.004386255 5 6 0.003298051 -0.000306104 0.002441749 6 6 -0.000270728 -0.002365727 0.000734756 7 1 0.000094941 -0.000016814 -0.000003543 8 1 0.000051525 0.000097752 0.000048414 9 1 0.000196418 -0.000071680 0.000078922 10 1 0.000069055 0.000119509 0.000060954 11 8 -0.022680527 0.012914529 0.020374950 12 16 -0.014549532 -0.011203355 0.015445023 13 8 0.000098366 0.001988121 0.001931227 14 6 0.014219549 0.005793924 -0.014642763 15 1 -0.000869116 -0.000683719 0.000869424 16 1 0.000399135 0.000269309 -0.000760882 17 6 0.024091187 -0.006780232 -0.019500712 18 1 0.001310840 -0.000513767 -0.001528039 19 1 -0.000993509 0.000326303 0.000982376 ------------------------------------------------------------------- Cartesian Forces: Max 0.024091187 RMS 0.007571118 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 = 0.000001715 at pt 25 Maximum DWI gradient std dev = 0.005506425 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.34623 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771128 -1.128936 -0.431407 2 6 0 -1.605671 -1.547426 0.152411 3 6 0 -0.642593 -0.595897 0.644544 4 6 0 -0.934968 0.793175 0.512109 5 6 0 -2.162034 1.196278 -0.116176 6 6 0 -3.058124 0.264582 -0.570182 7 1 0 -3.501495 -1.848104 -0.803178 8 1 0 -1.381656 -2.607385 0.259295 9 1 0 -2.362747 2.262246 -0.223978 10 1 0 -3.992029 0.561153 -1.041915 11 8 0 1.333144 1.222367 -0.462558 12 16 0 1.906494 -0.183853 -0.554880 13 8 0 3.205344 -0.639726 -0.142468 14 6 0 0.650376 -1.016457 1.047707 15 1 0 1.165391 -0.496724 1.852166 16 1 0 0.872068 -2.077395 1.088102 17 6 0 0.103511 1.734208 0.775984 18 1 0 -0.020578 2.770927 0.470370 19 1 0 0.787331 1.598549 1.612133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369039 0.000000 3 C 2.443862 1.440529 0.000000 4 C 2.820677 2.461227 1.425673 0.000000 5 C 2.424250 2.812400 2.469674 1.436289 0.000000 6 C 1.429517 2.432105 2.837389 2.441015 1.370093 7 H 1.090345 2.144226 3.440529 3.910677 3.396232 8 H 2.143248 1.088632 2.177318 3.439077 3.901003 9 H 3.421976 3.902363 3.447063 2.176821 1.090044 10 H 2.172492 3.401063 3.924492 3.437215 2.146919 11 O 4.730184 4.084920 2.904358 2.505696 3.512396 12 S 4.773738 3.833392 2.847146 3.188566 4.318580 13 O 6.003418 4.904767 3.927840 4.429882 5.672772 14 C 3.729225 2.484599 1.418160 2.464740 3.763039 15 H 4.594625 3.416420 2.176463 2.805548 4.220472 16 H 4.059724 2.701032 2.164666 3.440540 4.623094 17 C 4.233077 3.752236 2.450171 1.426048 2.493594 18 H 4.856713 4.611052 3.428228 2.179302 2.722019 19 H 4.927257 4.213598 2.792222 2.196587 3.442038 6 7 8 9 10 6 C 0.000000 7 H 2.171246 0.000000 8 H 3.427357 2.489793 0.000000 9 H 2.143378 4.304324 4.990932 0.000000 10 H 1.087504 2.470251 4.306603 2.493451 0.000000 11 O 4.495794 5.737381 4.749549 3.846801 5.397252 12 S 4.984852 5.663720 4.165131 4.931461 5.965300 13 O 6.342850 6.846780 5.007361 6.279468 7.352095 14 C 4.244007 4.621195 2.698481 4.630981 5.329850 15 H 4.928026 5.536867 3.671454 4.936603 6.007811 16 H 4.866331 4.770489 2.459082 5.569387 5.929448 17 C 3.737365 5.321916 4.617589 2.713149 4.631875 18 H 4.073229 5.922344 5.551876 2.495321 4.789836 19 H 4.618386 6.008924 4.921845 3.706048 5.564391 11 12 13 14 15 11 O 0.000000 12 S 1.521417 0.000000 13 O 2.659884 1.436982 0.000000 14 C 2.785571 2.199851 2.843643 0.000000 15 H 2.888142 2.537911 2.856645 1.087436 0.000000 16 H 3.674992 2.711997 3.004226 1.084606 1.779987 17 C 1.818781 2.949730 4.012541 2.817632 2.694961 18 H 2.258530 3.673618 4.734416 3.889444 3.740780 19 H 2.178019 3.020832 3.732999 2.678728 2.142595 16 17 18 19 16 H 0.000000 17 C 3.900823 0.000000 18 H 4.968364 1.087927 0.000000 19 H 3.714075 1.088650 1.825051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836425 0.7040631 0.5985358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0268029761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 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) = -0.166392636400E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001959413 0.002810785 -0.000000981 2 6 0.002265262 0.001762955 0.002971336 3 6 -0.003792539 0.001471100 -0.005708072 4 6 -0.001890002 -0.005608963 -0.005642805 5 6 0.003972364 -0.000281863 0.003189718 6 6 -0.000383301 -0.003026240 0.000945578 7 1 0.000124117 -0.000029186 -0.000015890 8 1 0.000053863 0.000110024 0.000045996 9 1 0.000233977 -0.000083874 0.000091018 10 1 0.000095454 0.000151886 0.000055629 11 8 -0.028398448 0.017240918 0.025514086 12 16 -0.017873043 -0.014765328 0.018964370 13 8 0.000271527 0.002382896 0.002471061 14 6 0.017438023 0.007175023 -0.017859769 15 1 -0.001084749 -0.000853362 0.001050682 16 1 0.000504164 0.000328369 -0.000949557 17 6 0.030161517 -0.008652896 -0.024523232 18 1 0.001519893 -0.000601902 -0.001744244 19 1 -0.001258667 0.000469658 0.001145075 ------------------------------------------------------------------- Cartesian Forces: Max 0.030161517 RMS 0.009476154 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 = 0.000004967 at pt 27 Maximum DWI gradient std dev = 0.004455166 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.61552 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772383 -1.127172 -0.431398 2 6 0 -1.604250 -1.546353 0.154291 3 6 0 -0.644925 -0.595086 0.640895 4 6 0 -0.936123 0.789749 0.508484 5 6 0 -2.159560 1.196134 -0.114129 6 6 0 -3.058375 0.262661 -0.569569 7 1 0 -3.500582 -1.848373 -0.803331 8 1 0 -1.381319 -2.606627 0.259600 9 1 0 -2.361067 2.261675 -0.223322 10 1 0 -3.991271 0.562297 -1.041536 11 8 0 1.319731 1.230722 -0.450479 12 16 0 1.902271 -0.187418 -0.550410 13 8 0 3.205489 -0.638597 -0.141285 14 6 0 0.661266 -1.012001 1.036527 15 1 0 1.157601 -0.502830 1.860291 16 1 0 0.875925 -2.074954 1.080918 17 6 0 0.122479 1.728739 0.760413 18 1 0 -0.009542 2.766553 0.457740 19 1 0 0.778633 1.602103 1.621293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372326 0.000000 3 C 2.441108 1.435965 0.000000 4 C 2.815994 2.455447 1.421301 0.000000 5 C 2.423627 2.810988 2.464274 1.431640 0.000000 6 C 1.425665 2.431251 2.832965 2.438026 1.373559 7 H 1.090293 2.145771 3.436756 3.906021 3.397405 8 H 2.145070 1.088563 2.175766 3.434460 3.899529 9 H 3.420053 3.900825 3.442832 2.175447 1.089910 10 H 2.170774 3.402099 3.920222 3.433399 2.148720 11 O 4.722862 4.077690 2.895608 2.490570 3.495682 12 S 4.769664 3.826094 2.841410 3.183173 4.313123 13 O 6.004817 4.903568 3.929299 4.428919 5.670161 14 C 3.736043 2.489264 1.427052 2.465113 3.762569 15 H 4.591995 3.409867 2.178196 2.807459 4.217626 16 H 4.061470 2.699874 2.167167 3.437691 4.619775 17 C 4.237554 3.751693 2.450174 1.437291 2.501238 18 H 4.856434 4.608289 3.426058 2.183776 2.723202 19 H 4.926683 4.212244 2.795593 2.199693 3.436492 6 7 8 9 10 6 C 0.000000 7 H 2.169483 0.000000 8 H 3.425325 2.489186 0.000000 9 H 2.145269 4.304346 4.989336 0.000000 10 H 1.087580 2.471608 4.306609 2.492975 0.000000 11 O 4.485435 5.730685 4.746065 3.829195 5.385432 12 S 4.981058 5.658053 4.158203 4.927584 5.961301 13 O 6.342845 6.846405 5.007261 6.277328 7.351595 14 C 4.247356 4.626616 2.705291 4.630190 5.333184 15 H 4.925916 5.532092 3.665281 4.936086 6.005496 16 H 4.864901 4.770277 2.460160 5.566462 5.928701 17 C 3.746474 5.326124 4.616017 2.723922 4.640101 18 H 4.076790 5.922432 5.549062 2.499683 4.791737 19 H 4.616992 6.008017 4.922703 3.700723 5.560921 11 12 13 14 15 11 O 0.000000 12 S 1.536379 0.000000 13 O 2.673208 1.438514 0.000000 14 C 2.770301 2.176787 2.828382 0.000000 15 H 2.893293 2.542734 2.866807 1.088205 0.000000 16 H 3.670100 2.697667 2.997294 1.085319 1.777171 17 C 1.774174 2.925333 3.990275 2.806810 2.694644 18 H 2.224995 3.660238 4.721260 3.881036 3.744093 19 H 2.173235 3.030057 3.743935 2.681280 2.152087 16 17 18 19 16 H 0.000000 17 C 3.890820 0.000000 18 H 4.961107 1.089082 0.000000 19 H 3.717824 1.089812 1.825108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936343 0.7059260 0.5993290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2625940285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 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) = -0.221279962137E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.28D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002322315 0.003134151 0.000057865 2 6 0.002536872 0.001881503 0.003441515 3 6 -0.003812399 0.000958264 -0.006725283 4 6 -0.001771049 -0.005618003 -0.006758788 5 6 0.004401948 -0.000210274 0.003782577 6 6 -0.000460883 -0.003451951 0.001180609 7 1 0.000145616 -0.000041521 -0.000023573 8 1 0.000044611 0.000109968 0.000044204 9 1 0.000259107 -0.000087482 0.000102495 10 1 0.000119687 0.000180358 0.000051576 11 8 -0.032697385 0.020863433 0.029608686 12 16 -0.020790341 -0.017811258 0.021972067 13 8 0.000344088 0.002839034 0.002927161 14 6 0.019698769 0.008224357 -0.020360772 15 1 -0.001218987 -0.000974233 0.001100788 16 1 0.000622146 0.000378130 -0.001144813 17 6 0.034705644 -0.010310269 -0.028547658 18 1 0.001647442 -0.000659127 -0.001860943 19 1 -0.001452570 0.000594921 0.001152285 ------------------------------------------------------------------- Cartesian Forces: Max 0.034705644 RMS 0.010976439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006901 at pt 28 Maximum DWI gradient std dev = 0.003716089 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.88483 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773661 -1.125487 -0.431340 2 6 0 -1.602881 -1.545372 0.156171 3 6 0 -0.646871 -0.594696 0.637159 4 6 0 -0.936976 0.786833 0.504706 5 6 0 -2.157186 1.196052 -0.112038 6 6 0 -3.058627 0.260792 -0.568891 7 1 0 -3.499660 -1.848677 -0.803491 8 1 0 -1.381107 -2.605989 0.259875 9 1 0 -2.359443 2.261164 -0.222656 10 1 0 -3.990465 0.563483 -1.041212 11 8 0 1.306385 1.239420 -0.438321 12 16 0 1.897963 -0.191137 -0.545874 13 8 0 3.205619 -0.637392 -0.140068 14 6 0 0.671920 -1.007560 1.025416 15 1 0 1.150061 -0.508894 1.867418 16 1 0 0.880140 -2.072502 1.073266 17 6 0 0.141350 1.723061 0.744708 18 1 0 0.000866 2.762358 0.446025 19 1 0 0.769826 1.605990 1.628991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375572 0.000000 3 C 2.438578 1.431463 0.000000 4 C 2.811861 2.450323 1.417860 0.000000 5 C 2.423125 2.809732 2.459497 1.427147 0.000000 6 C 1.421933 2.430461 2.828954 2.435310 1.376961 7 H 1.090218 2.147258 3.433124 3.901877 3.398635 8 H 2.146828 1.088507 2.174108 3.430515 3.898222 9 H 3.418264 3.899438 3.439204 2.173965 1.089775 10 H 2.169141 3.403168 3.916366 3.429802 2.150446 11 O 4.715889 4.070911 2.887188 2.475238 3.479176 12 S 4.765522 3.818734 2.835244 3.177581 4.307754 13 O 6.006236 4.902434 3.930342 4.427781 5.667626 14 C 3.742736 2.493902 1.435413 2.465670 3.762120 15 H 4.589125 3.403137 2.179419 2.809202 4.214614 16 H 4.063366 2.698949 2.169300 3.435253 4.616681 17 C 4.242005 3.751183 2.450482 1.448072 2.508988 18 H 4.856244 4.605709 3.424312 2.187622 2.724324 19 H 4.925671 4.210703 2.798890 2.201865 3.430253 6 7 8 9 10 6 C 0.000000 7 H 2.167811 0.000000 8 H 3.423355 2.488480 0.000000 9 H 2.147144 4.304447 4.987902 0.000000 10 H 1.087672 2.473038 4.306638 2.492466 0.000000 11 O 4.475276 5.724313 4.743128 3.811662 5.373731 12 S 4.977204 5.652269 4.151270 4.923795 5.957214 13 O 6.342823 6.846029 5.007334 6.275218 7.351040 14 C 4.250589 4.631895 2.712186 4.629406 5.336380 15 H 4.923522 5.527086 3.659073 4.935408 6.002926 16 H 4.863623 4.770216 2.461596 5.563720 5.928088 17 C 3.755480 5.330215 4.614501 2.734833 4.648228 18 H 4.080244 5.922552 5.546499 2.503875 4.793501 19 H 4.614900 6.006680 4.923592 3.694615 5.556723 11 12 13 14 15 11 O 0.000000 12 S 1.551782 0.000000 13 O 2.686721 1.440064 0.000000 14 C 2.755720 2.153760 2.813363 0.000000 15 H 2.897840 2.546430 2.876079 1.089153 0.000000 16 H 3.665435 2.682744 2.989912 1.086162 1.774374 17 C 1.729386 2.900939 3.967911 2.795817 2.694364 18 H 2.192210 3.647735 4.708741 3.872762 3.747278 19 H 2.167037 3.038486 3.754387 2.684125 2.161980 16 17 18 19 16 H 0.000000 17 C 3.880730 0.000000 18 H 4.954031 1.090452 0.000000 19 H 3.721868 1.091166 1.824252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034344 0.7077966 0.6000935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5023524735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282515017228E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002530756 0.003213919 0.000196305 2 6 0.002614755 0.001828753 0.003705606 3 6 -0.003271952 0.000269097 -0.007497972 4 6 -0.001204085 -0.005122106 -0.007657861 5 6 0.004565505 -0.000112777 0.004159649 6 6 -0.000488905 -0.003584106 0.001436605 7 1 0.000156205 -0.000051648 -0.000023322 8 1 0.000024464 0.000098302 0.000046838 9 1 0.000270550 -0.000083011 0.000116113 10 1 0.000138643 0.000202636 0.000053136 11 8 -0.035067540 0.023350379 0.032216704 12 16 -0.023203829 -0.020082101 0.024358269 13 8 0.000271912 0.003368137 0.003270824 14 6 0.020878553 0.008872719 -0.022060111 15 1 -0.001255169 -0.001035492 0.001020972 16 1 0.000745007 0.000414921 -0.001332513 17 6 0.037219366 -0.011548344 -0.031145025 18 1 0.001683282 -0.000680161 -0.001878614 19 1 -0.001546005 0.000680883 0.001014399 ------------------------------------------------------------------- Cartesian Forces: Max 0.037219366 RMS 0.011938734 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 = 0.000007641 at pt 19 Maximum DWI gradient std dev = 0.003117772 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.15413 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.774939 -1.123904 -0.431197 2 6 0 -1.601586 -1.544503 0.158037 3 6 0 -0.648328 -0.594692 0.633285 4 6 0 -0.937407 0.784408 0.500731 5 6 0 -2.154911 1.196024 -0.109921 6 6 0 -3.058867 0.259022 -0.568115 7 1 0 -3.498752 -1.849011 -0.803611 8 1 0 -1.381047 -2.605482 0.260172 9 1 0 -2.357867 2.260722 -0.221930 10 1 0 -3.989614 0.564722 -1.040874 11 8 0 1.293211 1.248372 -0.426108 12 16 0 1.893470 -0.195016 -0.541180 13 8 0 3.205687 -0.636036 -0.138806 14 6 0 0.682371 -1.003116 1.014209 15 1 0 1.142941 -0.514866 1.873365 16 1 0 0.884861 -2.070004 1.064938 17 6 0 0.159995 1.717184 0.728897 18 1 0 0.010697 2.758335 0.435074 19 1 0 0.761132 1.610077 1.635086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378716 0.000000 3 C 2.436322 1.427132 0.000000 4 C 2.808321 2.445895 1.415293 0.000000 5 C 2.422750 2.808640 2.455364 1.422899 0.000000 6 C 1.418396 2.429747 2.825402 2.432912 1.380236 7 H 1.090128 2.148658 3.429710 3.898294 3.399905 8 H 2.148487 1.088459 2.172411 3.427250 3.897086 9 H 3.416640 3.898214 3.436176 2.172428 1.089641 10 H 2.167625 3.404247 3.912959 3.426482 2.152058 11 O 4.709306 4.064631 2.879022 2.459664 3.462984 12 S 4.761195 3.811226 2.828400 3.171548 4.302368 13 O 6.007611 4.901357 3.930809 4.426273 5.665094 14 C 3.749237 2.498518 1.443146 2.466289 3.761656 15 H 4.586035 3.396312 2.180095 2.810709 4.211460 16 H 4.065422 2.698340 2.171068 3.433170 4.613832 17 C 4.246344 3.750687 2.450979 1.458225 2.516746 18 H 4.856127 4.603327 3.422921 2.190798 2.725379 19 H 4.924223 4.208977 2.801997 2.203072 3.423419 6 7 8 9 10 6 C 0.000000 7 H 2.166278 0.000000 8 H 3.421480 2.487681 0.000000 9 H 2.148964 4.304634 4.986635 0.000000 10 H 1.087770 2.474539 4.306685 2.491925 0.000000 11 O 4.465374 5.718321 4.740762 3.794326 5.362235 12 S 4.973181 5.646294 4.144271 4.920003 5.952948 13 O 6.342718 6.845639 5.007597 6.273056 7.350368 14 C 4.253658 4.637003 2.719163 4.628576 5.339376 15 H 4.920866 5.521907 3.652887 4.934552 6.000119 16 H 4.862532 4.770364 2.463478 5.561159 5.927624 17 C 3.764246 5.334113 4.613020 2.745747 4.656127 18 H 4.083525 5.922686 5.544192 2.507860 4.795086 19 H 4.612141 6.004927 4.924455 3.687817 5.551858 11 12 13 14 15 11 O 0.000000 12 S 1.567456 0.000000 13 O 2.700203 1.441636 0.000000 14 C 2.741684 2.130498 2.798448 0.000000 15 H 2.901580 2.548651 2.884169 1.090257 0.000000 16 H 3.660817 2.666925 2.981861 1.087118 1.771613 17 C 1.684637 2.876550 3.945478 2.784657 2.694075 18 H 2.160201 3.635958 4.696706 3.864589 3.750267 19 H 2.159273 3.045765 3.763982 2.687093 2.172082 16 17 18 19 16 H 0.000000 17 C 3.870549 0.000000 18 H 4.947094 1.092069 0.000000 19 H 3.726040 1.092711 1.822547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131681 0.7097031 0.6008455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7502660303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 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) = -0.346949625387E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002579875 0.003077546 0.000411073 2 6 0.002521996 0.001628004 0.003764489 3 6 -0.002304756 -0.000426782 -0.008047465 4 6 -0.000298475 -0.004340777 -0.008319796 5 6 0.004501978 -0.000009947 0.004314267 6 6 -0.000466458 -0.003440403 0.001706758 7 1 0.000154753 -0.000057762 -0.000013383 8 1 -0.000003703 0.000077741 0.000056418 9 1 0.000269196 -0.000072548 0.000134043 10 1 0.000150396 0.000217452 0.000062985 11 8 -0.035278665 0.024516131 0.033078504 12 16 -0.025065307 -0.021529322 0.026079316 13 8 0.000047608 0.003962480 0.003503088 14 6 0.021073563 0.009110009 -0.022989171 15 1 -0.001199946 -0.001041588 0.000841547 16 1 0.000860220 0.000435361 -0.001495976 17 6 0.037527836 -0.012163953 -0.032059109 18 1 0.001625032 -0.000660673 -0.001805712 19 1 -0.001535391 0.000719032 0.000778122 ------------------------------------------------------------------- Cartesian Forces: Max 0.037527836 RMS 0.012317106 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 = 0.000007778 at pt 29 Maximum DWI gradient std dev = 0.002778559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.42343 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776204 -1.122434 -0.430930 2 6 0 -1.600371 -1.543763 0.159885 3 6 0 -0.649223 -0.595020 0.629187 4 6 0 -0.937329 0.782416 0.496486 5 6 0 -2.152715 1.196044 -0.107780 6 6 0 -3.059084 0.257384 -0.567203 7 1 0 -3.497885 -1.849363 -0.803639 8 1 0 -1.381166 -2.605114 0.260551 9 1 0 -2.356327 2.260349 -0.221079 10 1 0 -3.988723 0.566027 -1.040453 11 8 0 1.280361 1.257510 -0.413910 12 16 0 1.888682 -0.199093 -0.536227 13 8 0 3.205644 -0.634448 -0.137474 14 6 0 0.692708 -0.998647 1.002715 15 1 0 1.136359 -0.520754 1.878022 16 1 0 0.890211 -2.067438 1.055740 17 6 0 0.178259 1.711178 0.713067 18 1 0 0.019921 2.754524 0.424803 19 1 0 0.752708 1.614272 1.639558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381725 0.000000 3 C 2.434350 1.423040 0.000000 4 C 2.805354 2.442137 1.413486 0.000000 5 C 2.422500 2.807717 2.451840 1.418940 0.000000 6 C 1.415093 2.429121 2.822299 2.430831 1.383350 7 H 1.090028 2.149960 3.426550 3.895258 3.401207 8 H 2.150027 1.088416 2.170739 3.424618 3.896121 9 H 3.415195 3.897163 3.433699 2.170886 1.089514 10 H 2.166245 3.405326 3.909985 3.423450 2.153538 11 O 4.703205 4.058940 2.871099 2.443907 3.447246 12 S 4.756554 3.803446 2.820622 3.164837 4.296844 13 O 6.008890 4.900313 3.930563 4.424210 5.662473 14 C 3.755530 2.503143 1.450247 2.466874 3.761157 15 H 4.582731 3.389430 2.180231 2.811952 4.208184 16 H 4.067656 2.698109 2.172515 3.431375 4.611236 17 C 4.250522 3.750224 2.451594 1.467666 2.524399 18 H 4.856068 4.601174 3.421837 2.193325 2.726325 19 H 4.922367 4.207089 2.804858 2.203366 3.416078 6 7 8 9 10 6 C 0.000000 7 H 2.164909 0.000000 8 H 3.419719 2.486797 0.000000 9 H 2.150707 4.304912 4.985543 0.000000 10 H 1.087867 2.476107 4.306750 2.491349 0.000000 11 O 4.455843 5.712809 4.739039 3.777349 5.351070 12 S 4.968875 5.640036 4.137112 4.916124 5.948407 13 O 6.342464 6.845225 5.008071 6.270755 7.349519 14 C 4.256547 4.641950 2.726260 4.627671 5.342146 15 H 4.917964 5.516586 3.646738 4.933520 5.997087 16 H 4.861654 4.770769 2.465882 5.558779 5.927323 17 C 3.772665 5.337779 4.611611 2.756509 4.663683 18 H 4.086570 5.922820 5.542178 2.511558 4.796428 19 H 4.608763 6.002793 4.925271 3.680419 5.546390 11 12 13 14 15 11 O 0.000000 12 S 1.583259 0.000000 13 O 2.713419 1.443235 0.000000 14 C 2.728077 2.106652 2.783437 0.000000 15 H 2.904464 2.549128 2.890864 1.091499 0.000000 16 H 3.656141 2.649909 2.972953 1.088179 1.768889 17 C 1.640281 2.852266 3.923066 2.773393 2.693808 18 H 2.129131 3.624873 4.685096 3.856542 3.753095 19 H 2.149983 3.051683 3.772464 2.690077 2.182290 16 17 18 19 16 H 0.000000 17 C 3.860343 0.000000 18 H 4.940324 1.093955 0.000000 19 H 3.730246 1.094426 1.820105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229374 0.7116719 0.6015982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0091957901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411347589002E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002486617 0.002777872 0.000691061 2 6 0.002305595 0.001318394 0.003642375 3 6 -0.001084389 -0.001005521 -0.008422267 4 6 0.000779935 -0.003485391 -0.008749887 5 6 0.004269289 0.000081425 0.004266169 6 6 -0.000399743 -0.003076065 0.001982635 7 1 0.000141327 -0.000058627 0.000007262 8 1 -0.000036088 0.000051596 0.000074250 9 1 0.000256772 -0.000058464 0.000157718 10 1 0.000153889 0.000224189 0.000082549 11 8 -0.033258567 0.024326081 0.032046257 12 16 -0.026336820 -0.022219147 0.027097813 13 8 -0.000311697 0.004604011 0.003642897 14 6 0.020454027 0.008952205 -0.023211762 15 1 -0.001071886 -0.001004668 0.000601130 16 1 0.000954321 0.000436194 -0.001620061 17 6 0.035628988 -0.011976264 -0.031137105 18 1 0.001476129 -0.000598236 -0.001653231 19 1 -0.001434465 0.000710417 0.000502199 ------------------------------------------------------------------- Cartesian Forces: Max 0.035628988 RMS 0.012112310 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= -0.0010797333 Current lowest Hessian eigenvalue = 0.0002132655 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007739 at pt 29 Maximum DWI gradient std dev = 0.002569435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.69272 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777453 -1.121077 -0.430488 2 6 0 -1.599231 -1.543166 0.161722 3 6 0 -0.649486 -0.595631 0.624719 4 6 0 -0.936666 0.780767 0.491859 5 6 0 -2.150564 1.196107 -0.105603 6 6 0 -3.059267 0.255898 -0.566100 7 1 0 -3.497092 -1.849717 -0.803502 8 1 0 -1.381494 -2.604898 0.261089 9 1 0 -2.354812 2.260049 -0.220016 10 1 0 -3.987794 0.567416 -1.039857 11 8 0 1.268064 1.266791 -0.401858 12 16 0 1.883458 -0.203451 -0.530891 13 8 0 3.205438 -0.632521 -0.136032 14 6 0 0.703072 -0.994126 0.990682 15 1 0 1.130393 -0.526628 1.881309 16 1 0 0.896326 -2.064799 1.045442 17 6 0 0.195926 1.705187 0.697388 18 1 0 0.028438 2.751013 0.415179 19 1 0 0.744644 1.618516 1.642492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384587 0.000000 3 C 2.432652 1.419226 0.000000 4 C 2.802897 2.438984 1.412301 0.000000 5 C 2.422371 2.806964 2.448863 1.415280 0.000000 6 C 1.412045 2.428592 2.819608 2.429032 1.386287 7 H 1.089924 2.151164 3.423653 3.892709 3.402535 8 H 2.151442 1.088373 2.169151 3.422550 3.895326 9 H 3.413933 3.896289 3.431707 2.169373 1.089394 10 H 2.165009 3.406404 3.907402 3.420680 2.154877 11 O 4.697760 4.053993 2.863472 2.428124 3.432169 12 S 4.751443 3.795216 2.811591 3.157182 4.291033 13 O 6.010023 4.899262 3.929446 4.421386 5.659643 14 C 3.761635 2.507831 1.456758 2.467349 3.760612 15 H 4.579196 3.382481 2.179852 2.812932 4.204797 16 H 4.070090 2.698308 2.173706 3.429804 4.608899 17 C 4.254510 3.749843 2.452298 1.476334 2.531792 18 H 4.856054 4.599296 3.421040 2.195263 2.727086 19 H 4.920141 4.205075 2.807473 2.202858 3.408298 6 7 8 9 10 6 C 0.000000 7 H 2.163715 0.000000 8 H 3.418086 2.485841 0.000000 9 H 2.152360 4.305280 4.984628 0.000000 10 H 1.087958 2.477738 4.306836 2.490738 0.000000 11 O 4.446873 5.707946 4.738104 3.760965 5.340432 12 S 4.964148 5.633367 4.129659 4.912067 5.943474 13 O 6.341985 6.844778 5.008784 6.268204 7.348424 14 C 4.259263 4.646774 2.733552 4.626672 5.344692 15 H 4.914815 5.511115 3.640590 4.932321 5.993829 16 H 4.861009 4.771475 2.468882 5.556580 5.927196 17 C 3.780625 5.341198 4.610363 2.766905 4.670766 18 H 4.089307 5.922944 5.540526 2.514836 4.797432 19 H 4.604817 6.000321 4.926049 3.672482 5.540377 11 12 13 14 15 11 O 0.000000 12 S 1.599052 0.000000 13 O 2.726071 1.444869 0.000000 14 C 2.714797 2.081744 2.768045 0.000000 15 H 2.906571 2.547598 2.895978 1.092874 0.000000 16 H 3.651350 2.631325 2.962988 1.089351 1.766191 17 C 1.596876 2.828309 3.900850 2.762157 2.693678 18 H 2.099318 3.614554 4.673913 3.848688 3.755898 19 H 2.139403 3.056149 3.779659 2.693043 2.192596 16 17 18 19 16 H 0.000000 17 C 3.850259 0.000000 18 H 4.933812 1.096104 0.000000 19 H 3.734472 1.096278 1.817084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1328295 0.7137329 0.6023636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2809123336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 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) = -0.472563268491E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002274478 0.002369641 0.001023887 2 6 0.002016309 0.000941167 0.003366860 3 6 0.000232627 -0.001402980 -0.008668957 4 6 0.001862885 -0.002705568 -0.008952903 5 6 0.003917275 0.000148088 0.004039495 6 6 -0.000298077 -0.002555097 0.002254342 7 1 0.000116392 -0.000053488 0.000039737 8 1 -0.000068716 0.000023039 0.000100668 9 1 0.000234923 -0.000042791 0.000187938 10 1 0.000148266 0.000222399 0.000112611 11 8 -0.029029460 0.022827061 0.029056827 12 16 -0.026962921 -0.022249969 0.027342918 13 8 -0.000775170 0.005270317 0.003717459 14 6 0.019170436 0.008415845 -0.022769299 15 1 -0.000892877 -0.000938879 0.000335727 16 1 0.001014014 0.000414190 -0.001691803 17 6 0.031609496 -0.010851666 -0.028304904 18 1 0.001244708 -0.000492924 -0.001432640 19 1 -0.001265633 0.000661613 0.000242036 ------------------------------------------------------------------- Cartesian Forces: Max 0.031609496 RMS 0.011352770 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 = 0.000007642 at pt 29 Maximum DWI gradient std dev = 0.002597075 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96198 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778687 -1.119830 -0.429791 2 6 0 -1.598144 -1.542733 0.163561 3 6 0 -0.649011 -0.596489 0.619647 4 6 0 -0.935329 0.779358 0.486675 5 6 0 -2.148412 1.196205 -0.103368 6 6 0 -3.059403 0.254583 -0.564721 7 1 0 -3.496421 -1.850052 -0.803078 8 1 0 -1.382071 -2.604855 0.261897 9 1 0 -2.353307 2.259823 -0.218602 10 1 0 -3.986840 0.568916 -1.038949 11 8 0 1.256704 1.276178 -0.390187 12 16 0 1.877598 -0.208230 -0.525008 13 8 0 3.204991 -0.630091 -0.134408 14 6 0 0.713663 -0.989524 0.977771 15 1 0 1.125116 -0.532636 1.883122 16 1 0 0.903368 -2.062099 1.033724 17 6 0 0.212645 1.699465 0.682162 18 1 0 0.036052 2.747955 0.406232 19 1 0 0.736969 1.622793 1.644060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387297 0.000000 3 C 2.431198 1.415714 0.000000 4 C 2.800855 2.436356 1.411599 0.000000 5 C 2.422358 2.806390 2.446365 1.411907 0.000000 6 C 1.409262 2.428172 2.817275 2.427449 1.389030 7 H 1.089820 2.152275 3.421010 3.890558 3.403880 8 H 2.152735 1.088329 2.167694 3.420964 3.894708 9 H 3.412858 3.895606 3.430132 2.167915 1.089286 10 H 2.163925 3.407485 3.905152 3.418118 2.156066 11 O 4.693272 4.050068 2.856290 2.412618 3.418110 12 S 4.745636 3.786265 2.800844 3.148236 4.284737 13 O 6.010948 4.898143 3.927220 4.417526 5.656434 14 C 3.767587 2.512653 1.462740 2.467649 3.760019 15 H 4.575373 3.375401 2.178984 2.813685 4.201311 16 H 4.072747 2.698979 2.174707 3.428403 4.606830 17 C 4.258278 3.749634 2.453113 1.484136 2.538684 18 H 4.856074 4.597770 3.420550 2.196685 2.727545 19 H 4.917588 4.202997 2.809906 2.201705 3.400132 6 7 8 9 10 6 C 0.000000 7 H 2.162703 0.000000 8 H 3.416596 2.484829 0.000000 9 H 2.153916 4.305738 4.983901 0.000000 10 H 1.088042 2.479425 4.306953 2.490093 0.000000 11 O 4.438795 5.704032 4.738223 3.745555 5.330653 12 S 4.958805 5.626097 4.121707 4.907721 5.937989 13 O 6.341171 6.844293 5.009779 6.265251 7.346988 14 C 4.261820 4.651530 2.741143 4.625567 5.347019 15 H 4.911400 5.505439 3.634343 4.930973 5.990326 16 H 4.860617 4.772519 2.472555 5.554571 5.927254 17 C 3.787968 5.344359 4.609437 2.776597 4.677183 18 H 4.091637 5.923044 5.539357 2.517485 4.797959 19 H 4.600342 5.997559 4.926835 3.664031 5.533856 11 12 13 14 15 11 O 0.000000 12 S 1.614668 0.000000 13 O 2.737719 1.446550 0.000000 14 C 2.701779 2.055118 2.751881 0.000000 15 H 2.908101 2.543728 2.899276 1.094395 0.000000 16 H 3.646431 2.610670 2.951720 1.090658 1.763493 17 C 1.555366 2.805107 3.879143 2.751194 2.693916 18 H 2.071329 3.605209 4.663224 3.841167 3.758928 19 H 2.128011 3.059172 3.785441 2.696050 2.203107 16 17 18 19 16 H 0.000000 17 C 3.840581 0.000000 18 H 4.927738 1.098478 0.000000 19 H 3.738800 1.098200 1.813696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1429115 0.7159237 0.6031533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5658160602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 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) = -0.527704849507E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001966631 0.001900814 0.001398059 2 6 0.001700923 0.000534506 0.002958235 3 6 0.001516617 -0.001601325 -0.008817068 4 6 0.002801901 -0.002082018 -0.008917478 5 6 0.003477744 0.000180070 0.003652084 6 6 -0.000173914 -0.001939993 0.002508753 7 1 0.000080262 -0.000042116 0.000085891 8 1 -0.000097577 -0.000005087 0.000134995 9 1 0.000204677 -0.000027129 0.000224705 10 1 0.000132273 0.000211343 0.000153738 11 8 -0.022752497 0.020140529 0.024192773 12 16 -0.026847471 -0.021697582 0.026681406 13 8 -0.001302910 0.005935136 0.003757269 14 6 0.017313420 0.007500471 -0.021647737 15 1 -0.000684970 -0.000857903 0.000076212 16 1 0.001025383 0.000365391 -0.001698566 17 6 0.025681974 -0.008747207 -0.023628775 18 1 0.000945225 -0.000350108 -0.001156665 19 1 -0.001054430 0.000582208 0.000042169 ------------------------------------------------------------------- Cartesian Forces: Max 0.026847471 RMS 0.010107049 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002962098 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 3.23116 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779904 -1.118691 -0.428700 2 6 0 -1.597077 -1.542501 0.165406 3 6 0 -0.647609 -0.597576 0.613597 4 6 0 -0.933186 0.778073 0.480678 5 6 0 -2.146204 1.196329 -0.101051 6 6 0 -3.059476 0.253470 -0.562931 7 1 0 -3.495969 -1.850328 -0.802131 8 1 0 -1.382955 -2.605023 0.263157 9 1 0 -2.351812 2.259677 -0.216612 10 1 0 -3.985895 0.570553 -1.037495 11 8 0 1.246961 1.285615 -0.379320 12 16 0 1.870824 -0.213654 -0.518376 13 8 0 3.204189 -0.626889 -0.132471 14 6 0 0.724696 -0.984859 0.963559 15 1 0 1.120628 -0.539038 1.883280 16 1 0 0.911513 -2.059418 1.020152 17 6 0 0.227792 1.694454 0.667939 18 1 0 0.042396 2.745608 0.398107 19 1 0 0.729665 1.627121 1.644538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389841 0.000000 3 C 2.429944 1.412532 0.000000 4 C 2.799116 2.434175 1.411252 0.000000 5 C 2.422446 2.806016 2.444300 1.408814 0.000000 6 C 1.406770 2.427879 2.815244 2.425991 1.391539 7 H 1.089721 2.153295 3.418600 3.888694 3.405216 8 H 2.153908 1.088282 2.166422 3.419787 3.894287 9 H 3.411981 3.895140 3.428914 2.166532 1.089192 10 H 2.163004 3.408580 3.903176 3.415691 2.157078 11 O 4.690284 4.047655 2.849857 2.397965 3.405726 12 S 4.738819 3.776205 2.787698 3.137532 4.277700 13 O 6.011571 4.896858 3.923496 4.412226 5.652593 14 C 3.773396 2.517665 1.468224 2.467727 3.759393 15 H 4.571149 3.368078 2.177656 2.814290 4.197768 16 H 4.075622 2.700151 2.175575 3.427142 4.605063 17 C 4.261765 3.749742 2.454116 1.490870 2.544667 18 H 4.856109 4.596726 3.420441 2.197674 2.727525 19 H 4.914761 4.200959 2.812294 2.200120 3.391649 6 7 8 9 10 6 C 0.000000 7 H 2.161876 0.000000 8 H 3.415278 2.483794 0.000000 9 H 2.155363 4.306282 4.983389 0.000000 10 H 1.088120 2.481146 4.307119 2.489421 0.000000 11 O 4.432204 5.701604 4.739862 3.731814 5.322339 12 S 4.952579 5.617978 4.112969 4.902967 5.931747 13 O 6.339859 6.843782 5.011130 6.261668 7.345083 14 C 4.264221 4.656255 2.749124 4.624361 5.349130 15 H 4.907676 5.499444 3.627812 4.929523 5.986543 16 H 4.860488 4.773922 2.476955 5.552788 5.927500 17 C 3.794418 5.347241 4.609106 2.785007 4.682608 18 H 4.093404 5.923109 5.538870 2.519175 4.797807 19 H 4.595369 5.994566 4.927719 3.655066 5.526856 11 12 13 14 15 11 O 0.000000 12 S 1.629831 0.000000 13 O 2.747607 1.448291 0.000000 14 C 2.689077 2.025956 2.734467 0.000000 15 H 2.909412 2.537049 2.900378 1.096087 0.000000 16 H 3.641468 2.587313 2.938884 1.092144 1.760760 17 C 1.517434 2.783483 3.858527 2.740990 2.694939 18 H 2.046203 3.597266 4.653190 3.834273 3.762608 19 H 2.116654 3.060865 3.789669 2.699296 2.214067 16 17 18 19 16 H 0.000000 17 C 3.831851 0.000000 18 H 4.922456 1.100956 0.000000 19 H 3.743460 1.100071 1.810232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531881 0.7182914 0.6039772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8613470906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 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) = -0.574480000898E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.09D-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 -0.001588956 0.001414336 0.001799357 2 6 0.001403922 0.000135365 0.002427168 3 6 0.002643203 -0.001611891 -0.008867119 4 6 0.003472898 -0.001632928 -0.008611149 5 6 0.002968015 0.000171845 0.003116283 6 6 -0.000046853 -0.001296856 0.002725698 7 1 0.000033094 -0.000025113 0.000148439 8 1 -0.000118229 -0.000030005 0.000174567 9 1 0.000166421 -0.000012835 0.000266175 10 1 0.000103864 0.000189676 0.000206152 11 8 -0.014930417 0.016535785 0.017884412 12 16 -0.025833368 -0.020576027 0.024894229 13 8 -0.001841604 0.006562345 0.003794487 14 6 0.014908202 0.006179060 -0.019758322 15 1 -0.000471526 -0.000774390 -0.000147672 16 1 0.000972263 0.000284460 -0.001625488 17 6 0.018381522 -0.005812364 -0.017512536 18 1 0.000605018 -0.000184868 -0.000845300 19 1 -0.000827470 0.000484403 -0.000069380 ------------------------------------------------------------------- Cartesian Forces: Max 0.025833368 RMS 0.008526428 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 = 0.000006461 at pt 29 Maximum DWI gradient std dev = 0.003692969 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 3.50013 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781090 -1.117674 -0.426987 2 6 0 -1.595973 -1.542536 0.167208 3 6 0 -0.645002 -0.598881 0.606034 4 6 0 -0.930069 0.776796 0.473563 5 6 0 -2.143903 1.196460 -0.098670 6 6 0 -3.059469 0.252610 -0.560528 7 1 0 -3.495938 -1.850478 -0.800206 8 1 0 -1.384206 -2.605461 0.265139 9 1 0 -2.350368 2.259626 -0.213696 10 1 0 -3.985077 0.572320 -1.035080 11 8 0 1.240001 1.294955 -0.369965 12 16 0 1.862831 -0.219992 -0.510860 13 8 0 3.202857 -0.622500 -0.130011 14 6 0 0.736226 -0.980334 0.947739 15 1 0 1.117092 -0.546233 1.881555 16 1 0 0.920758 -2.057028 1.004363 17 6 0 0.240301 1.690886 0.655660 18 1 0 0.046862 2.744370 0.391146 19 1 0 0.722712 1.631534 1.644332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392149 0.000000 3 C 2.428816 1.409751 0.000000 4 C 2.797550 2.432402 1.411133 0.000000 5 C 2.422605 2.805890 2.442655 1.406046 0.000000 6 C 1.404637 2.427750 2.813459 2.424554 1.393709 7 H 1.089634 2.154203 3.416408 3.886997 3.406462 8 H 2.154956 1.088231 2.165409 3.418968 3.894111 9 H 3.411329 3.894950 3.428016 2.165263 1.089119 10 H 2.162277 3.409683 3.901419 3.413341 2.157855 11 O 4.689691 4.047549 2.844719 2.385211 3.396191 12 S 4.730631 3.764601 2.771324 3.124574 4.269679 13 O 6.011740 4.895260 3.917696 4.404929 5.647782 14 C 3.778922 2.522786 1.473113 2.467567 3.758797 15 H 4.566370 3.360405 2.175937 2.814908 4.194324 16 H 4.078582 2.701752 2.176342 3.426056 4.603696 17 C 4.264849 3.750400 2.455455 1.496157 2.549098 18 H 4.856134 4.596370 3.420846 2.198303 2.726793 19 H 4.911735 4.199156 2.814864 2.198400 3.383021 6 7 8 9 10 6 C 0.000000 7 H 2.161234 0.000000 8 H 3.414206 2.482815 0.000000 9 H 2.156671 4.306888 4.983154 0.000000 10 H 1.088194 2.482816 4.307365 2.488764 0.000000 11 O 4.428119 5.701577 4.743740 3.720989 5.316580 12 S 4.945185 5.608798 4.103156 4.897740 5.924576 13 O 6.337814 6.843314 5.012926 6.257153 7.342557 14 C 4.266418 4.660867 2.757393 4.623131 5.350983 15 H 4.903629 5.492991 3.620734 4.928103 5.982479 16 H 4.860609 4.775598 2.481953 5.551345 5.927902 17 C 3.799504 5.349794 4.609786 2.791203 4.686536 18 H 4.094367 5.923123 5.539362 2.519430 4.796713 19 H 4.589960 5.991426 4.928835 3.645626 5.519462 11 12 13 14 15 11 O 0.000000 12 S 1.644029 0.000000 13 O 2.754454 1.450079 0.000000 14 C 2.677138 1.993707 2.715484 0.000000 15 H 2.911085 2.527095 2.898729 1.097959 0.000000 16 H 3.636823 2.560879 2.924491 1.093859 1.757986 17 C 1.485957 2.764928 3.840023 2.732520 2.697458 18 H 2.025753 3.591490 4.644107 3.828634 3.767596 19 H 2.106719 3.061515 3.792109 2.703198 2.225866 16 17 18 19 16 H 0.000000 17 C 3.825111 0.000000 18 H 4.918654 1.103275 0.000000 19 H 3.748903 1.101687 1.807111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634499 0.7208716 0.6048333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1574699810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 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) = -0.611866232233E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-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 -0.001185527 0.000956191 0.002198016 2 6 0.001170802 -0.000212648 0.001784205 3 6 0.003451022 -0.001466086 -0.008770181 4 6 0.003785468 -0.001318028 -0.007999578 5 6 0.002411092 0.000127070 0.002457615 6 6 0.000049128 -0.000711817 0.002874396 7 1 -0.000023926 -0.000005057 0.000229130 8 1 -0.000125299 -0.000048486 0.000211784 9 1 0.000121101 -0.000001565 0.000305670 10 1 0.000060909 0.000156047 0.000268208 11 8 -0.006786306 0.012581422 0.011266987 12 16 -0.023722312 -0.018818977 0.021712933 13 8 -0.002310526 0.007093863 0.003858751 14 6 0.011962004 0.004419804 -0.016966744 15 1 -0.000282723 -0.000700068 -0.000300634 16 1 0.000838057 0.000166712 -0.001456993 17 6 0.010923213 -0.002574792 -0.011042943 18 1 0.000277347 -0.000028436 -0.000538766 19 1 -0.000613522 0.000384851 -0.000091856 ------------------------------------------------------------------- Cartesian Forces: Max 0.023722312 RMS 0.006878326 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 = 0.000004923 at pt 33 Maximum DWI gradient std dev = 0.004427251 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26852 NET REACTION COORDINATE UP TO THIS POINT = 3.76864 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782207 -1.116825 -0.424352 2 6 0 -1.594753 -1.542920 0.168780 3 6 0 -0.640986 -0.600353 0.596471 4 6 0 -0.925882 0.775461 0.465176 5 6 0 -2.141542 1.196571 -0.096352 6 6 0 -3.059395 0.252061 -0.557301 7 1 0 -3.496692 -1.850416 -0.796539 8 1 0 -1.385805 -2.606221 0.268098 9 1 0 -2.349121 2.259679 -0.209487 10 1 0 -3.984674 0.574094 -1.031090 11 8 0 1.237253 1.303913 -0.362876 12 16 0 1.853581 -0.227337 -0.502742 13 8 0 3.200813 -0.616432 -0.126746 14 6 0 0.747681 -0.976632 0.930808 15 1 0 1.114603 -0.554697 1.877994 16 1 0 0.930387 -2.055625 0.986752 17 6 0 0.248986 1.689601 0.646376 18 1 0 0.048818 2.744650 0.385764 19 1 0 0.716137 1.636063 1.643932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394062 0.000000 3 C 2.427683 1.407488 0.000000 4 C 2.796059 2.431076 1.411123 0.000000 5 C 2.422774 2.806080 2.441436 1.403737 0.000000 6 C 1.402981 2.427823 2.811850 2.423074 1.395360 7 H 1.089573 2.154939 3.414409 3.885385 3.407466 8 H 2.155858 1.088178 2.164738 3.418500 3.894251 9 H 3.410940 3.895115 3.427401 2.164182 1.089077 10 H 2.161774 3.410741 3.899811 3.411095 2.158320 11 O 4.692527 4.050602 2.841542 2.375729 3.390991 12 S 4.721001 3.751361 2.751413 3.109322 4.260713 13 O 6.011280 4.893176 3.909313 4.395151 5.641690 14 C 3.783677 2.527522 1.477079 2.467277 3.758388 15 H 4.560911 3.352404 2.174047 2.815840 4.191356 16 H 4.081166 2.703383 2.177005 3.425321 4.602895 17 C 4.267389 3.751888 2.457322 1.499600 2.551343 18 H 4.856127 4.596919 3.421881 2.198648 2.725190 19 H 4.908624 4.197883 2.817892 2.196890 3.374621 6 7 8 9 10 6 C 0.000000 7 H 2.160757 0.000000 8 H 3.413497 2.482042 0.000000 9 H 2.157776 4.307486 4.983277 0.000000 10 H 1.088265 2.484229 4.307715 2.488224 0.000000 11 O 4.427797 5.705094 4.750548 3.714713 5.314853 12 S 4.936611 5.598760 4.092298 4.892233 5.916642 13 O 6.334814 6.843093 5.015200 6.251450 7.339374 14 C 4.268253 4.664968 2.765231 4.622138 5.352474 15 H 4.899366 5.485987 3.612832 4.927035 5.978258 16 H 4.860852 4.777161 2.486839 5.550497 5.928316 17 C 3.802729 5.351993 4.611911 2.794217 4.688510 18 H 4.094309 5.923100 5.541102 2.517862 4.794564 19 H 4.584270 5.988268 4.930320 3.635913 5.511909 11 12 13 14 15 11 O 0.000000 12 S 1.656547 0.000000 13 O 2.756637 1.451828 0.000000 14 C 2.667243 1.959471 2.695557 0.000000 15 H 2.913928 2.514191 2.893971 1.099920 0.000000 16 H 3.633478 2.532492 2.909638 1.095782 1.755287 17 C 1.464246 2.751335 3.824760 2.727342 2.702415 18 H 2.012104 3.588777 4.636228 3.825365 3.774697 19 H 2.099801 3.061739 3.792447 2.708453 2.238971 16 17 18 19 16 H 0.000000 17 C 3.821895 0.000000 18 H 4.917417 1.105040 0.000000 19 H 3.755842 1.102821 1.804789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730402 0.7236253 0.6056865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4319204868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -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) = -0.640693872814E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.13D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842839 0.000576870 0.002529110 2 6 0.001030531 -0.000458592 0.001068484 3 6 0.003735889 -0.001221190 -0.008407598 4 6 0.003726170 -0.001053022 -0.007122221 5 6 0.001872342 0.000066123 0.001753377 6 6 0.000066811 -0.000292458 0.002924313 7 1 -0.000085365 0.000012232 0.000321852 8 1 -0.000114041 -0.000057067 0.000230266 9 1 0.000073863 0.000004281 0.000327881 10 1 0.000005280 0.000112507 0.000333113 11 8 -0.000280455 0.009136582 0.006158157 12 16 -0.020460033 -0.016358558 0.017105946 13 8 -0.002599064 0.007449550 0.003954667 14 6 0.008625752 0.002302014 -0.013299801 15 1 -0.000156332 -0.000642436 -0.000345671 16 1 0.000622434 0.000019804 -0.001194835 17 6 0.005180318 0.000021673 -0.005969019 18 1 0.000040815 0.000077810 -0.000304460 19 1 -0.000442073 0.000303876 -0.000063560 ------------------------------------------------------------------- Cartesian Forces: Max 0.020460033 RMS 0.005424710 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 = 0.000002993 at pt 33 Maximum DWI gradient std dev = 0.004157026 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26811 NET REACTION COORDINATE UP TO THIS POINT = 4.03675 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783279 -1.116195 -0.420563 2 6 0 -1.593337 -1.543689 0.169779 3 6 0 -0.635803 -0.601889 0.584896 4 6 0 -0.920744 0.774122 0.455661 5 6 0 -2.139187 1.196637 -0.094322 6 6 0 -3.059357 0.251790 -0.553116 7 1 0 -3.498689 -1.850116 -0.790237 8 1 0 -1.387534 -2.607284 0.271934 9 1 0 -2.348256 2.259807 -0.203951 10 1 0 -3.985135 0.575625 -1.024860 11 8 0 1.239231 1.312339 -0.357866 12 16 0 1.843584 -0.235364 -0.494963 13 8 0 3.198004 -0.608306 -0.122413 14 6 0 0.757703 -0.974943 0.914502 15 1 0 1.112744 -0.564873 1.873474 16 1 0 0.938693 -2.056288 0.968955 17 6 0 0.253942 1.690745 0.639993 18 1 0 0.048461 2.746409 0.381720 19 1 0 0.709892 1.640803 1.643607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395427 0.000000 3 C 2.426337 1.405767 0.000000 4 C 2.794656 2.430300 1.411134 0.000000 5 C 2.422908 2.806615 2.440532 1.402000 0.000000 6 C 1.401846 2.428072 2.810240 2.421596 1.396403 7 H 1.089546 2.155434 3.412503 3.883901 3.408115 8 H 2.156618 1.088129 2.164406 3.418414 3.894732 9 H 3.410800 3.895659 3.426963 2.163363 1.089063 10 H 2.161455 3.411650 3.898189 3.409081 2.158490 11 O 4.699180 4.056939 2.840567 2.370020 3.390656 12 S 4.710548 3.737114 2.729065 3.092614 4.251306 13 O 6.010207 4.890529 3.898513 4.382849 5.634201 14 C 3.786939 2.530904 1.479753 2.467174 3.758385 15 H 4.554729 3.344179 2.172377 2.817477 4.189295 16 H 4.082598 2.704185 2.177571 3.425230 4.602763 17 C 4.269474 3.754345 2.459848 1.501354 2.551554 18 H 4.856143 4.598409 3.423536 2.198805 2.722905 19 H 4.905515 4.197383 2.821601 2.195751 3.366739 6 7 8 9 10 6 C 0.000000 7 H 2.160381 0.000000 8 H 3.413210 2.481630 0.000000 9 H 2.158637 4.307981 4.983776 0.000000 10 H 1.088337 2.485136 4.308145 2.487917 0.000000 11 O 4.431788 5.712789 4.760251 3.713683 5.318047 12 S 4.927426 5.588783 4.080963 4.886930 5.908676 13 O 6.330864 6.843521 5.017826 6.244495 7.335775 14 C 4.269511 4.667862 2.771186 4.621853 5.353494 15 H 4.895069 5.478369 3.603854 4.926767 5.974064 16 H 4.860897 4.777826 2.490134 5.550533 5.928435 17 C 3.804215 5.354017 4.615513 2.794192 4.688817 18 H 4.093358 5.923158 5.544021 2.514765 4.791729 19 H 4.578448 5.985171 4.932233 3.626141 5.504416 11 12 13 14 15 11 O 0.000000 12 S 1.667161 0.000000 13 O 2.753382 1.453387 0.000000 14 C 2.661287 1.926838 2.676693 0.000000 15 H 2.918699 2.500439 2.886825 1.101743 0.000000 16 H 3.632964 2.505524 2.896933 1.097739 1.752931 17 C 1.452482 2.743170 3.812400 2.726723 2.710503 18 H 2.005362 3.589152 4.629027 3.825616 3.784523 19 H 2.096182 3.062473 3.790517 2.715880 2.253915 16 17 18 19 16 H 0.000000 17 C 3.823265 0.000000 18 H 4.919681 1.106054 0.000000 19 H 3.765101 1.103461 1.803390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1811028 0.7264155 0.6064703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6614034071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000044 -0.000033 -0.000058 Rot= 1.000000 -0.000065 -0.000055 -0.000002 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) = -0.662896761111E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.71D-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 -0.000667989 0.000300010 0.002708355 2 6 0.000939683 -0.000578167 0.000362126 3 6 0.003405477 -0.000960151 -0.007639077 4 6 0.003399177 -0.000779742 -0.006146073 5 6 0.001444381 0.000016815 0.001116781 6 6 -0.000020832 -0.000092209 0.002882911 7 1 -0.000140897 0.000021132 0.000405817 8 1 -0.000086025 -0.000055191 0.000210478 9 1 0.000036014 0.000003171 0.000314330 10 1 -0.000052489 0.000068570 0.000389675 11 8 0.003403422 0.006693054 0.003567146 12 16 -0.016421921 -0.013336398 0.011734108 13 8 -0.002629517 0.007574660 0.004025093 14 6 0.005335836 0.000164559 -0.009253857 15 1 -0.000112393 -0.000597290 -0.000284790 16 1 0.000366129 -0.000122755 -0.000884036 17 6 0.002189363 0.001311179 -0.003277150 18 1 -0.000059636 0.000117741 -0.000192183 19 1 -0.000327784 0.000251013 -0.000039653 ------------------------------------------------------------------- Cartesian Forces: Max 0.016421921 RMS 0.004209430 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 = 0.000001734 at pt 33 Maximum DWI gradient std dev = 0.003466637 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.30498 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784548 -1.115812 -0.415540 2 6 0 -1.591732 -1.544812 0.169838 3 6 0 -0.630177 -0.603433 0.571849 4 6 0 -0.914862 0.772894 0.445175 5 6 0 -2.136813 1.196652 -0.092776 6 6 0 -3.059562 0.251648 -0.547854 7 1 0 -3.502374 -1.849661 -0.780657 8 1 0 -1.389056 -2.608577 0.275925 9 1 0 -2.347779 2.259934 -0.197616 10 1 0 -3.986918 0.576750 -1.015781 11 8 0 1.245231 1.320361 -0.353639 12 16 0 1.833591 -0.243511 -0.488615 13 8 0 3.194545 -0.597838 -0.116808 14 6 0 0.764963 -0.976340 0.900739 15 1 0 1.110488 -0.577108 1.869386 16 1 0 0.943889 -2.059897 0.952812 17 6 0 0.256842 1.693481 0.635013 18 1 0 0.047055 2.749051 0.377720 19 1 0 0.703714 1.645955 1.643222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.424620 1.404420 0.000000 4 C 2.793522 2.430169 1.411158 0.000000 5 C 2.423062 2.807438 2.439670 1.400760 0.000000 6 C 1.401102 2.428348 2.808347 2.420236 1.396995 7 H 1.089550 2.155673 3.410554 3.882741 3.408513 8 H 2.157282 1.088084 2.164272 3.418750 3.895491 9 H 3.410853 3.896501 3.426529 2.162804 1.089066 10 H 2.161192 3.412277 3.896295 3.407402 2.158496 11 O 4.709340 4.065908 2.841596 2.367240 3.394345 12 S 4.700367 3.722873 2.706340 3.075554 4.242036 13 O 6.008917 4.887471 3.886229 4.368290 5.625314 14 C 3.788281 2.532072 1.481095 2.467624 3.758893 15 H 4.547790 3.335702 2.171223 2.820094 4.188231 16 H 4.082270 2.703283 2.178096 3.425982 4.603162 17 C 4.271515 3.757679 2.463048 1.502135 2.550706 18 H 4.856378 4.600663 3.425709 2.198871 2.720403 19 H 4.902431 4.197729 2.826102 2.194844 3.359190 6 7 8 9 10 6 C 0.000000 7 H 2.160042 0.000000 8 H 3.413223 2.481619 0.000000 9 H 2.159285 4.308340 4.984555 0.000000 10 H 1.088410 2.485465 4.308561 2.487825 0.000000 11 O 4.439719 5.724608 4.772041 3.717104 5.326046 12 S 4.918499 5.580101 4.069829 4.882189 5.901614 13 O 6.326238 6.845179 5.020628 6.236245 7.332204 14 C 4.270055 4.669042 2.773876 4.622663 5.354018 15 H 4.890727 5.469975 3.593565 4.927568 5.969852 16 H 4.860336 4.776858 2.490354 5.551532 5.927911 17 C 3.804812 5.356275 4.620133 2.792525 4.688465 18 H 4.092039 5.923550 5.547698 2.511072 4.788912 19 H 4.572434 5.982115 4.934595 3.616251 5.496865 11 12 13 14 15 11 O 0.000000 12 S 1.676330 0.000000 13 O 2.745070 1.454642 0.000000 14 C 2.660631 1.899817 2.661115 0.000000 15 H 2.925814 2.488842 2.879009 1.103201 0.000000 16 H 3.636450 2.483654 2.889144 1.099464 1.751150 17 C 1.446915 2.738725 3.800721 2.730703 2.721758 18 H 2.002914 3.591333 4.620922 3.829815 3.797275 19 H 2.094447 3.064544 3.786364 2.726071 2.271260 16 17 18 19 16 H 0.000000 17 C 3.828952 0.000000 18 H 4.925548 1.106544 0.000000 19 H 3.777259 1.103830 1.802643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872898 0.7290816 0.6071193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8379851238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 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) = -0.680145129620E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.02D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-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 -0.000705952 0.000106954 0.002693626 2 6 0.000786658 -0.000597559 -0.000243271 3 6 0.002631123 -0.000757853 -0.006444694 4 6 0.002943640 -0.000531674 -0.005226984 5 6 0.001154982 -0.000016186 0.000597205 6 6 -0.000196246 -0.000044832 0.002796992 7 1 -0.000181768 0.000023266 0.000454495 8 1 -0.000051999 -0.000047810 0.000147219 9 1 0.000018076 -0.000002614 0.000258709 10 1 -0.000099451 0.000036676 0.000429398 11 8 0.004906333 0.004965995 0.002729199 12 16 -0.012295508 -0.010171387 0.006786329 13 8 -0.002415967 0.007465695 0.003973217 14 6 0.002629620 -0.001495072 -0.005668207 15 1 -0.000123966 -0.000548317 -0.000180210 16 1 0.000136526 -0.000219070 -0.000596255 17 6 0.001179752 0.001511121 -0.002289954 18 1 -0.000057861 0.000108509 -0.000178411 19 1 -0.000257992 0.000214156 -0.000038401 ------------------------------------------------------------------- Cartesian Forces: Max 0.012295508 RMS 0.003216043 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.003495269 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 4.57325 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786458 -1.115688 -0.409424 2 6 0 -1.590201 -1.546213 0.168711 3 6 0 -0.625042 -0.605028 0.558446 4 6 0 -0.908526 0.771814 0.433928 5 6 0 -2.134360 1.196603 -0.091905 6 6 0 -3.060303 0.251511 -0.541408 7 1 0 -3.508039 -1.849141 -0.767934 8 1 0 -1.390138 -2.610030 0.278794 9 1 0 -2.347373 2.259973 -0.191631 10 1 0 -3.990333 0.577562 -1.003512 11 8 0 1.254354 1.327829 -0.349088 12 16 0 1.824357 -0.251174 -0.484350 13 8 0 3.190741 -0.584979 -0.109952 14 6 0 0.768851 -0.981025 0.890489 15 1 0 1.107032 -0.591154 1.866609 16 1 0 0.945160 -2.066448 0.939377 17 6 0 0.259282 1.696672 0.630065 18 1 0 0.046017 2.751751 0.372358 19 1 0 0.697417 1.651474 1.642524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.422657 1.403301 0.000000 4 C 2.792944 2.430693 1.411227 0.000000 5 C 2.423374 2.808392 2.438620 1.399862 0.000000 6 C 1.400587 2.428431 2.806035 2.419120 1.397363 7 H 1.089569 2.155730 3.408632 3.882183 3.408895 8 H 2.157872 1.088049 2.164165 3.419486 3.896375 9 H 3.411058 3.897461 3.425970 2.162457 1.089071 10 H 2.160867 3.412500 3.894023 3.406098 2.158443 11 O 4.722561 4.076730 2.844588 2.366499 3.400991 12 S 4.691761 3.709828 2.685552 3.059148 4.233380 13 O 6.008182 4.884571 3.873933 4.352090 5.615252 14 C 3.787893 2.530915 1.481407 2.468702 3.759760 15 H 4.540345 3.327170 2.170614 2.823602 4.187896 16 H 4.080219 2.700487 2.178622 3.427443 4.603747 17 C 4.273926 3.761614 2.466776 1.502534 2.549672 18 H 4.857075 4.603387 3.428252 2.198884 2.718100 19 H 4.899496 4.198871 2.831241 2.193982 3.351732 6 7 8 9 10 6 C 0.000000 7 H 2.159750 0.000000 8 H 3.413297 2.481954 0.000000 9 H 2.159753 4.308606 4.985431 0.000000 10 H 1.088487 2.485355 4.308835 2.487765 0.000000 11 O 4.451035 5.740118 4.784799 3.723724 5.338343 12 S 4.910789 5.573900 4.059503 4.877999 5.896350 13 O 6.321505 6.848701 5.023585 6.226647 7.329241 14 C 4.269883 4.668595 2.772916 4.624490 5.354089 15 H 4.886237 5.460973 3.582300 4.929320 5.965452 16 H 4.858950 4.774214 2.487061 5.553186 5.926609 17 C 3.805323 5.359095 4.625112 2.790545 4.688305 18 H 4.090891 5.924507 5.551575 2.507637 4.786672 19 H 4.566170 5.979169 4.937414 3.606264 5.489061 11 12 13 14 15 11 O 0.000000 12 S 1.684176 0.000000 13 O 2.732328 1.455543 0.000000 14 C 2.665159 1.880680 2.650148 0.000000 15 H 2.934879 2.481360 2.872051 1.104163 0.000000 16 H 3.643743 2.468847 2.887642 1.100735 1.749987 17 C 1.443937 2.735961 3.787745 2.738165 2.735301 18 H 2.002028 3.593605 4.610388 3.837260 3.812290 19 H 2.093189 3.068168 3.780153 2.738742 2.290716 16 17 18 19 16 H 0.000000 17 C 3.837601 0.000000 18 H 4.934066 1.106836 0.000000 19 H 3.791930 1.104118 1.802291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919314 0.7314219 0.6075624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9627550621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000213 -0.000132 0.000111 Rot= 1.000000 -0.000049 -0.000080 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) = -0.693766968262E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-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 -0.000901467 -0.000014351 0.002516449 2 6 0.000507745 -0.000560862 -0.000665110 3 6 0.001744051 -0.000647928 -0.005042120 4 6 0.002448097 -0.000381364 -0.004405885 5 6 0.000961049 -0.000050136 0.000181843 6 6 -0.000421019 -0.000038785 0.002696318 7 1 -0.000204341 0.000025182 0.000454599 8 1 -0.000027145 -0.000042071 0.000059819 9 1 0.000021672 -0.000007987 0.000173436 10 1 -0.000129100 0.000022861 0.000448797 11 8 0.005300997 0.003575734 0.002500642 12 16 -0.008714190 -0.007390644 0.003271866 13 8 -0.002027185 0.007133953 0.003749394 14 6 0.000859890 -0.002331412 -0.003226129 15 1 -0.000140532 -0.000480790 -0.000097893 16 1 -0.000014508 -0.000250217 -0.000388040 17 6 0.000965502 0.001186945 -0.001979983 18 1 -0.000017503 0.000074563 -0.000199728 19 1 -0.000212013 0.000177308 -0.000048274 ------------------------------------------------------------------- Cartesian Forces: Max 0.008714190 RMS 0.002486505 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 = 0.000000437 at pt 33 Maximum DWI gradient std dev = 0.003271917 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 4.84155 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789454 -1.115766 -0.402562 2 6 0 -1.589230 -1.547788 0.166457 3 6 0 -0.621107 -0.606796 0.545895 4 6 0 -0.902159 0.770753 0.422356 5 6 0 -2.131831 1.196443 -0.091882 6 6 0 -3.061875 0.251392 -0.533819 7 1 0 -3.515648 -1.848527 -0.753126 8 1 0 -1.390920 -2.611615 0.279389 9 1 0 -2.346489 2.259878 -0.187360 10 1 0 -3.995435 0.578394 -0.988262 11 8 0 1.265744 1.334275 -0.343905 12 16 0 1.816461 -0.257936 -0.482017 13 8 0 3.187063 -0.570145 -0.102173 14 6 0 0.769840 -0.988009 0.883194 15 1 0 1.102473 -0.605956 1.864899 16 1 0 0.943172 -2.074867 0.928424 17 6 0 0.261954 1.699413 0.624609 18 1 0 0.046103 2.753792 0.365105 19 1 0 0.691038 1.656918 1.641365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420816 1.402391 0.000000 4 C 2.793085 2.431704 1.411344 0.000000 5 C 2.423902 2.809263 2.437359 1.399195 0.000000 6 C 1.400201 2.428193 2.803501 2.418343 1.397646 7 H 1.089583 2.155728 3.407010 3.882359 3.409404 8 H 2.158359 1.088029 2.164010 3.420488 3.897191 9 H 3.411379 3.898327 3.425263 2.162253 1.089077 10 H 2.160466 3.412309 3.891581 3.405173 2.158356 11 O 4.738225 4.088720 2.849510 2.367386 3.409696 12 S 4.685791 3.699049 2.668341 3.044172 4.225687 13 O 6.008885 4.882717 3.863094 4.335306 5.604603 14 C 3.786564 2.528295 1.481158 2.470060 3.760625 15 H 4.533032 3.319189 2.170369 2.827509 4.187882 16 H 4.077240 2.696565 2.179112 3.429125 4.604143 17 C 4.276845 3.765780 2.470747 1.502822 2.548832 18 H 4.858310 4.606231 3.430948 2.198845 2.716167 19 H 4.896860 4.200609 2.836579 2.193068 3.344364 6 7 8 9 10 6 C 0.000000 7 H 2.159552 0.000000 8 H 3.413240 2.482510 0.000000 9 H 2.160053 4.308831 4.986222 0.000000 10 H 1.088569 2.485042 4.308897 2.487540 0.000000 11 O 4.465086 5.758420 4.797542 3.732221 5.354116 12 S 4.905126 5.570894 4.050535 4.874050 5.893544 13 O 6.317474 6.854513 5.027039 6.215826 7.327522 14 C 4.269202 4.667274 2.769398 4.626701 5.353860 15 H 4.881669 5.452071 3.571207 4.931543 5.960862 16 H 4.856958 4.770735 2.481397 5.554895 5.924805 17 C 3.806122 5.362491 4.629917 2.788797 4.688645 18 H 4.090183 5.926031 5.555175 2.504728 4.785184 19 H 4.559747 5.976449 4.940638 3.596438 5.480983 11 12 13 14 15 11 O 0.000000 12 S 1.690415 0.000000 13 O 2.716012 1.456128 0.000000 14 C 2.672956 1.868749 2.643582 0.000000 15 H 2.944481 2.477683 2.866386 1.104696 0.000000 16 H 3.653098 2.460328 2.891603 1.101522 1.749303 17 C 1.441852 2.733557 3.772979 2.747190 2.749458 18 H 2.001311 3.594759 4.597014 3.846204 3.827950 19 H 2.091813 3.072784 3.772251 2.752576 2.310811 16 17 18 19 16 H 0.000000 17 C 3.847278 0.000000 18 H 4.943481 1.107090 0.000000 19 H 3.807634 1.104406 1.802196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959633 0.7332357 0.6077339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0434195704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000279 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 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) = -0.704860813945E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137804 -0.000058287 0.002265049 2 6 0.000155303 -0.000500362 -0.000869018 3 6 0.001008867 -0.000612387 -0.003775483 4 6 0.001963431 -0.000342469 -0.003676358 5 6 0.000807791 -0.000091860 -0.000136199 6 6 -0.000649598 -0.000007332 0.002572149 7 1 -0.000211245 0.000029512 0.000418101 8 1 -0.000020611 -0.000039979 -0.000018781 9 1 0.000037469 -0.000009664 0.000083331 10 1 -0.000142576 0.000023410 0.000447686 11 8 0.005152163 0.002438449 0.002322741 12 16 -0.005914035 -0.005290057 0.001352173 13 8 -0.001544976 0.006606456 0.003398506 14 6 -0.000030743 -0.002431023 -0.001964307 15 1 -0.000137680 -0.000399341 -0.000059220 16 1 -0.000081806 -0.000232957 -0.000268107 17 6 0.000905853 0.000744089 -0.001820512 18 1 0.000018248 0.000036406 -0.000212614 19 1 -0.000178051 0.000137397 -0.000059135 ------------------------------------------------------------------- Cartesian Forces: Max 0.006606456 RMS 0.001981907 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 = 0.000000156 at pt 33 Maximum DWI gradient std dev = 0.003183171 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26861 NET REACTION COORDINATE UP TO THIS POINT = 5.11016 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793788 -1.115891 -0.395205 2 6 0 -1.589240 -1.549450 0.163403 3 6 0 -0.618534 -0.608869 0.534639 4 6 0 -0.896123 0.769494 0.410826 5 6 0 -2.129297 1.196134 -0.092760 6 6 0 -3.064490 0.251416 -0.525221 7 1 0 -3.524992 -1.847683 -0.737280 8 1 0 -1.391920 -2.613339 0.277473 9 1 0 -2.344703 2.259666 -0.185609 10 1 0 -4.002105 0.579620 -0.970550 11 8 0 1.278550 1.339423 -0.338247 12 16 0 1.810171 -0.263748 -0.480935 13 8 0 3.183971 -0.553939 -0.093823 14 6 0 0.769003 -0.995952 0.877409 15 1 0 1.097348 -0.620494 1.863420 16 1 0 0.939349 -2.083886 0.918836 17 6 0 0.264889 1.701250 0.618611 18 1 0 0.047277 2.754820 0.356247 19 1 0 0.684620 1.661828 1.639715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.419382 1.401706 0.000000 4 C 2.793831 2.432926 1.411478 0.000000 5 C 2.424558 2.809895 2.435995 1.398691 0.000000 6 C 1.399897 2.427691 2.801088 2.417933 1.397891 7 H 1.089585 2.155762 3.405868 3.883132 3.410014 8 H 2.158722 1.088029 2.163830 3.421572 3.897804 9 H 3.411744 3.898962 3.424458 2.162113 1.089092 10 H 2.160048 3.411848 3.889300 3.404610 2.158243 11 O 4.755601 4.101397 2.855993 2.369627 3.419680 12 S 4.682940 3.691096 2.655015 3.030982 4.219163 13 O 6.011674 4.882699 3.854481 4.318949 5.594066 14 C 3.785157 2.525367 1.480738 2.471264 3.761198 15 H 4.526339 3.312216 2.170264 2.831258 4.187841 16 H 4.074313 2.692594 2.179514 3.430570 4.604177 17 C 4.280141 3.769889 2.474699 1.503095 2.548199 18 H 4.859911 4.608917 3.433589 2.198751 2.714513 19 H 4.894481 4.202647 2.841737 2.192071 3.337134 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.413009 2.483133 0.000000 9 H 2.160208 4.309031 4.986825 0.000000 10 H 1.088649 2.484724 4.308783 2.487100 0.000000 11 O 4.481151 5.778485 4.809869 3.741404 5.372375 12 S 4.902007 5.571223 4.043408 4.870094 5.893516 13 O 6.314901 6.862798 5.031677 6.204115 7.327571 14 C 4.268368 4.665947 2.765042 4.628631 5.353583 15 H 4.877164 5.443864 3.561336 4.933716 5.956180 16 H 4.854860 4.767479 2.475173 5.556190 5.923007 17 C 3.807247 5.366243 4.634336 2.787215 4.689426 18 H 4.089879 5.927896 5.558294 2.502069 4.784284 19 H 4.553244 5.973911 4.944166 3.586922 5.472663 11 12 13 14 15 11 O 0.000000 12 S 1.695033 0.000000 13 O 2.697257 1.456501 0.000000 14 C 2.681684 1.861518 2.640215 0.000000 15 H 2.953210 2.476164 2.861683 1.104987 0.000000 16 H 3.662562 2.455726 2.899059 1.101969 1.748919 17 C 1.440140 2.730954 3.756924 2.756085 2.762795 18 H 2.000426 3.594499 4.581409 3.854970 3.842782 19 H 2.090222 3.077639 3.763182 2.766229 2.330104 16 17 18 19 16 H 0.000000 17 C 3.856460 0.000000 18 H 4.952311 1.107339 0.000000 19 H 3.822948 1.104709 1.802256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2004230 0.7344176 0.6075921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0914422876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000321 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000028 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) = -0.714118377878E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 -0.001324568 -0.000035593 0.002020640 2 6 -0.000178917 -0.000430272 -0.000894041 3 6 0.000502304 -0.000609647 -0.002840090 4 6 0.001520908 -0.000365832 -0.003047666 5 6 0.000659182 -0.000127585 -0.000350320 6 6 -0.000836081 0.000056688 0.002406593 7 1 -0.000208553 0.000035023 0.000369572 8 1 -0.000029796 -0.000037904 -0.000067702 9 1 0.000052668 -0.000008854 0.000010437 10 1 -0.000143623 0.000030414 0.000428673 11 8 0.004671283 0.001574641 0.002081357 12 16 -0.003751025 -0.003803168 0.000509663 13 8 -0.001040396 0.005929734 0.003005213 14 6 -0.000370685 -0.002156031 -0.001439096 15 1 -0.000122948 -0.000320705 -0.000050034 16 1 -0.000095809 -0.000196485 -0.000207675 17 6 0.000811897 0.000361088 -0.001661581 18 1 0.000036226 0.000004982 -0.000207251 19 1 -0.000152067 0.000099508 -0.000066693 ------------------------------------------------------------------- Cartesian Forces: Max 0.005929734 RMS 0.001612162 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003656225 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 5.37903 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799540 -1.115868 -0.387379 2 6 0 -1.590462 -1.551131 0.159934 3 6 0 -0.617131 -0.611331 0.524383 4 6 0 -0.890646 0.767876 0.399469 5 6 0 -2.126883 1.195687 -0.094449 6 6 0 -3.068232 0.251733 -0.515781 7 1 0 -3.535933 -1.846452 -0.720775 8 1 0 -1.393739 -2.615185 0.273614 9 1 0 -2.341956 2.259396 -0.186391 10 1 0 -4.010153 0.581490 -0.950934 11 8 0 1.291948 1.343280 -0.332369 12 16 0 1.805651 -0.268713 -0.480467 13 8 0 3.181833 -0.536932 -0.085085 14 6 0 0.767235 -1.004016 0.871914 15 1 0 1.091959 -0.634346 1.861526 16 1 0 0.934823 -2.092776 0.909527 17 6 0 0.267855 1.702083 0.612189 18 1 0 0.049113 2.754796 0.346327 19 1 0 0.678091 1.665945 1.637604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.418424 1.401221 0.000000 4 C 2.794905 2.434114 1.411604 0.000000 5 C 2.425192 2.810243 2.434670 1.398306 0.000000 6 C 1.399648 2.427079 2.799056 2.417843 1.398108 7 H 1.089579 2.155858 3.405194 3.884225 3.410618 8 H 2.158968 1.088042 2.163663 3.422578 3.898168 9 H 3.412065 3.899333 3.423638 2.161982 1.089123 10 H 2.159677 3.411306 3.887414 3.404358 2.158127 11 O 4.773961 4.114397 2.863409 2.372845 3.430276 12 S 4.683388 3.686230 2.645182 3.019739 4.214060 13 O 6.016923 4.885021 3.848261 4.303765 5.584310 14 C 3.784205 2.522892 1.480354 2.472119 3.761444 15 H 4.520310 3.306251 2.170131 2.834529 4.187576 16 H 4.072073 2.689300 2.179811 3.431592 4.603911 17 C 4.283560 3.773761 2.478466 1.503368 2.547655 18 H 4.861603 4.611286 3.436044 2.198596 2.712944 19 H 4.892132 4.204690 2.846550 2.190991 3.330019 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412666 2.483698 0.000000 9 H 2.160251 4.309192 4.987210 0.000000 10 H 1.088721 2.484504 4.308582 2.486519 0.000000 11 O 4.498475 5.799456 4.821781 3.750445 5.392145 12 S 4.901719 5.574902 4.038647 4.866258 5.896420 13 O 6.314333 6.873669 5.038220 6.192089 7.329750 14 C 4.267717 4.665149 2.761093 4.630004 5.353507 15 H 4.872772 5.436439 3.553010 4.935532 5.951448 16 H 4.853110 4.765105 2.469716 5.556953 5.921639 17 C 3.808583 5.370074 4.638354 2.785578 4.690462 18 H 4.089791 5.929819 5.560918 2.499285 4.783700 19 H 4.546647 5.971339 4.947830 3.577685 5.464083 11 12 13 14 15 11 O 0.000000 12 S 1.698336 0.000000 13 O 2.677314 1.456758 0.000000 14 C 2.689874 1.856856 2.638996 0.000000 15 H 2.960435 2.475475 2.857684 1.105185 0.000000 16 H 3.671011 2.453086 2.908428 1.102225 1.748718 17 C 1.438644 2.728140 3.740407 2.764020 2.774687 18 H 1.999411 3.593135 4.564595 3.862720 3.856117 19 H 2.088475 3.082291 3.753538 2.779014 2.347928 16 17 18 19 16 H 0.000000 17 C 3.864480 0.000000 18 H 4.959903 1.107581 0.000000 19 H 3.837186 1.105023 1.802389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059482 0.7349315 0.6071053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1144236675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000355 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 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) = -0.721914715510E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-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 -0.001430792 0.000023555 0.001819783 2 6 -0.000442355 -0.000356093 -0.000810429 3 6 0.000190831 -0.000606649 -0.002229138 4 6 0.001136328 -0.000399777 -0.002531142 5 6 0.000501932 -0.000143691 -0.000462397 6 6 -0.000952978 0.000134080 0.002197983 7 1 -0.000200495 0.000040702 0.000326324 8 1 -0.000046345 -0.000033669 -0.000086044 9 1 0.000059571 -0.000007867 -0.000035447 10 1 -0.000135529 0.000037892 0.000396007 11 8 0.003988225 0.000958842 0.001787648 12 16 -0.002032158 -0.002729342 0.000213014 13 8 -0.000565794 0.005156094 0.002634070 14 6 -0.000447599 -0.001794107 -0.001249393 15 1 -0.000107626 -0.000256461 -0.000052611 16 1 -0.000087201 -0.000159287 -0.000178175 17 6 0.000665145 0.000084989 -0.001481456 18 1 0.000039237 -0.000016499 -0.000188665 19 1 -0.000132399 0.000067289 -0.000069934 ------------------------------------------------------------------- Cartesian Forces: Max 0.005156094 RMS 0.001321063 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004437000 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 5.64800 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806688 -1.115537 -0.378964 2 6 0 -1.592968 -1.552769 0.156373 3 6 0 -0.616615 -0.614190 0.514577 4 6 0 -0.885863 0.765837 0.388253 5 6 0 -2.124765 1.195161 -0.096757 6 6 0 -3.073078 0.252456 -0.505690 7 1 0 -3.548432 -1.844714 -0.703436 8 1 0 -1.396836 -2.617097 0.268672 9 1 0 -2.338517 2.259140 -0.189164 10 1 0 -4.019350 0.584106 -0.929975 11 8 0 1.305167 1.345974 -0.326547 12 16 0 1.803098 -0.272891 -0.480204 13 8 0 3.180924 -0.519688 -0.075971 14 6 0 0.765062 -1.011894 0.865962 15 1 0 1.086329 -0.647606 1.858889 16 1 0 0.930184 -2.101316 0.899678 17 6 0 0.270561 1.701985 0.605488 18 1 0 0.051143 2.753841 0.335866 19 1 0 0.671325 1.669149 1.635091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.417888 1.400894 0.000000 4 C 2.796025 2.435097 1.411710 0.000000 5 C 2.425693 2.810338 2.433515 1.398009 0.000000 6 C 1.399439 2.426497 2.797539 2.417974 1.398290 7 H 1.089572 2.156001 3.404893 3.885361 3.411118 8 H 2.159119 1.088060 2.163528 3.423395 3.898298 9 H 3.412280 3.899473 3.422897 2.161844 1.089165 10 H 2.159386 3.410823 3.886032 3.404334 2.158030 11 O 4.792612 4.127361 2.871059 2.376575 3.440927 12 S 4.687262 3.684642 2.638388 3.010596 4.210738 13 O 6.024810 4.889917 3.844344 4.290318 5.575972 14 C 3.783910 2.521184 1.480092 2.472668 3.761518 15 H 4.514701 3.300987 2.169865 2.837276 4.187059 16 H 4.070737 2.686951 2.180008 3.432222 4.603515 17 C 4.286844 3.777283 2.481938 1.503623 2.547077 18 H 4.863153 4.613264 3.438237 2.198382 2.711313 19 H 4.889527 4.206470 2.850962 2.189844 3.322963 6 7 8 9 10 6 C 0.000000 7 H 2.159442 0.000000 8 H 3.412295 2.484137 0.000000 9 H 2.160220 4.309291 4.987391 0.000000 10 H 1.088779 2.484402 4.308368 2.485908 0.000000 11 O 4.516292 5.820649 4.833326 3.758880 5.412490 12 S 4.904460 5.582055 4.036794 4.863009 5.902342 13 O 6.316122 6.887208 5.047157 6.180527 7.334277 14 C 4.267473 4.665065 2.758122 4.630892 5.353803 15 H 4.868471 5.429511 3.545955 4.936929 5.946666 16 H 4.851949 4.763803 2.465608 5.557298 5.920896 17 C 3.809957 5.373738 4.641996 2.783735 4.691549 18 H 4.089730 5.931593 5.563105 2.496168 4.783201 19 H 4.539881 5.968442 4.951394 3.568634 5.455210 11 12 13 14 15 11 O 0.000000 12 S 1.700667 0.000000 13 O 2.657432 1.456954 0.000000 14 C 2.696912 1.853594 2.639298 0.000000 15 H 2.966206 2.474981 2.854361 1.105361 0.000000 16 H 3.678049 2.451366 2.918779 1.102380 1.748640 17 C 1.437304 2.725350 3.724303 2.770834 2.785152 18 H 1.998364 3.591159 4.547651 3.869295 3.867952 19 H 2.086677 3.086569 3.743905 2.790760 2.364248 16 17 18 19 16 H 0.000000 17 C 3.871273 0.000000 18 H 4.966201 1.107809 0.000000 19 H 3.850228 1.105339 1.802545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127661 0.7347691 0.6062458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1148929169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000394 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728491934935E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-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 -0.001459996 0.000089004 0.001663341 2 6 -0.000621908 -0.000281521 -0.000678421 3 6 0.000015132 -0.000587153 -0.001848735 4 6 0.000813667 -0.000416588 -0.002116877 5 6 0.000340060 -0.000139803 -0.000488869 6 6 -0.000999233 0.000204078 0.001962000 7 1 -0.000188468 0.000045908 0.000293431 8 1 -0.000062651 -0.000027866 -0.000083471 9 1 0.000057101 -0.000007434 -0.000056017 10 1 -0.000121684 0.000043026 0.000354742 11 8 0.003222657 0.000537012 0.001463340 12 16 -0.000657503 -0.001910083 0.000151454 13 8 -0.000157297 0.004337806 0.002322856 14 6 -0.000420198 -0.001469554 -0.001191357 15 1 -0.000095396 -0.000209798 -0.000058205 16 1 -0.000072806 -0.000128061 -0.000164838 17 6 0.000491610 -0.000091699 -0.001291183 18 1 0.000033812 -0.000028710 -0.000163673 19 1 -0.000116900 0.000041437 -0.000069519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337806 RMS 0.001087756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005379131 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 5.91696 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815127 -1.114809 -0.369825 2 6 0 -1.596718 -1.554302 0.152965 3 6 0 -0.616733 -0.617382 0.504734 4 6 0 -0.881876 0.763407 0.377136 5 6 0 -2.123138 1.194632 -0.099430 6 6 0 -3.078929 0.253634 -0.495150 7 1 0 -3.562414 -1.842425 -0.684934 8 1 0 -1.401430 -2.618995 0.263433 9 1 0 -2.334819 2.258958 -0.193153 10 1 0 -4.029428 0.587444 -0.908248 11 8 0 1.317514 1.347657 -0.321099 12 16 0 1.802704 -0.276254 -0.479920 13 8 0 3.181410 -0.502827 -0.066369 14 6 0 0.762766 -1.019543 0.859096 15 1 0 1.080412 -0.660649 1.855349 16 1 0 0.925669 -2.109526 0.888597 17 6 0 0.272753 1.701097 0.598649 18 1 0 0.052994 2.752142 0.325314 19 1 0 0.664266 1.671375 1.632221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417689 1.400689 0.000000 4 C 2.796982 2.435780 1.411793 0.000000 5 C 2.426001 2.810242 2.432626 1.397785 0.000000 6 C 1.399262 2.426033 2.796577 2.418221 1.398430 7 H 1.089568 2.156166 3.404861 3.886340 3.411459 8 H 2.159197 1.088077 2.163430 3.423961 3.898242 9 H 3.412362 3.899429 3.422309 2.161700 1.089212 10 H 2.159188 3.410473 3.885178 3.404447 2.157963 11 O 4.810908 4.139909 2.878314 2.380378 3.451180 12 S 4.694641 3.686464 2.634310 3.003732 4.209574 13 O 6.035318 4.897368 3.842548 4.279058 5.569622 14 C 3.784262 2.520268 1.479974 2.473063 3.761620 15 H 4.509200 3.296021 2.169409 2.839652 4.186402 16 H 4.070213 2.685491 2.180103 3.432572 4.603138 17 C 4.289787 3.780367 2.485025 1.503828 2.546392 18 H 4.864427 4.614836 3.440119 2.198121 2.709575 19 H 4.886429 4.207759 2.854925 2.188652 3.315950 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411957 2.484415 0.000000 9 H 2.160145 4.309314 4.987396 0.000000 10 H 1.088819 2.484398 4.308185 2.485361 0.000000 11 O 4.533860 5.841464 4.844446 3.766481 5.432537 12 S 4.910331 5.592801 4.038252 4.860929 5.911277 13 O 6.320437 6.903356 5.058593 6.170277 7.341228 14 C 4.267737 4.665656 2.756230 4.631504 5.354534 15 H 4.864245 5.422681 3.539612 4.938044 5.941857 16 H 4.851400 4.763427 2.462879 5.557393 5.920750 17 C 3.811209 5.377048 4.645261 2.781653 4.692517 18 H 4.089577 5.933113 5.564916 2.492727 4.782652 19 H 4.532902 5.964967 4.954590 3.559741 5.446068 11 12 13 14 15 11 O 0.000000 12 S 1.702269 0.000000 13 O 2.638803 1.457117 0.000000 14 C 2.702636 1.851192 2.640705 0.000000 15 H 2.970932 2.474459 2.851684 1.105543 0.000000 16 H 3.683615 2.450085 2.929473 1.102484 1.748656 17 C 1.436100 2.722862 3.709423 2.776658 2.794540 18 H 1.997359 3.589021 4.531581 3.874830 3.878626 19 H 2.084943 3.090379 3.734753 2.801512 2.379349 16 17 18 19 16 H 0.000000 17 C 3.877011 0.000000 18 H 4.971385 1.108017 0.000000 19 H 3.862191 1.105639 1.802697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208443 0.7339441 0.6049987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0930338216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000439 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 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) = -0.734054921382E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-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 -0.001426326 0.000140898 0.001536057 2 6 -0.000723664 -0.000210772 -0.000538121 3 6 -0.000077484 -0.000548072 -0.001604109 4 6 0.000551559 -0.000408594 -0.001780730 5 6 0.000186167 -0.000123981 -0.000454107 6 6 -0.000990510 0.000253016 0.001723062 7 1 -0.000172702 0.000049961 0.000268537 8 1 -0.000074148 -0.000021678 -0.000070799 9 1 0.000048031 -0.000007200 -0.000058746 10 1 -0.000105744 0.000045074 0.000310320 11 8 0.002477473 0.000260648 0.001127216 12 16 0.000404648 -0.001260878 0.000171403 13 8 0.000161651 0.003528588 0.002091693 14 6 -0.000359658 -0.001210013 -0.001184116 15 1 -0.000085541 -0.000178837 -0.000064456 16 1 -0.000059157 -0.000103246 -0.000161197 17 6 0.000323152 -0.000192624 -0.001107925 18 1 0.000025305 -0.000033757 -0.000137471 19 1 -0.000103051 0.000021468 -0.000066511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528588 RMS 0.000906992 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006390417 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.18587 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824633 -1.113678 -0.359933 2 6 0 -1.601553 -1.555673 0.149876 3 6 0 -0.617293 -0.620779 0.494590 4 6 0 -0.878752 0.760693 0.366179 5 6 0 -2.122175 1.194163 -0.102179 6 6 0 -3.085618 0.255239 -0.484364 7 1 0 -3.577622 -1.839633 -0.665145 8 1 0 -1.407452 -2.620793 0.258452 9 1 0 -2.331324 2.258886 -0.197573 10 1 0 -4.040092 0.591368 -0.886324 11 8 0 1.328434 1.348501 -0.316396 12 16 0 1.804553 -0.278726 -0.479518 13 8 0 3.183295 -0.487014 -0.056078 14 6 0 0.760501 -1.026974 0.851030 15 1 0 1.074250 -0.673900 1.850807 16 1 0 0.921358 -2.117464 0.875688 17 6 0 0.274280 1.699583 0.591800 18 1 0 0.054436 2.749914 0.315061 19 1 0 0.657027 1.672592 1.629016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417749 1.400579 0.000000 4 C 2.797670 2.436140 1.411847 0.000000 5 C 2.426111 2.810013 2.432039 1.397625 0.000000 6 C 1.399118 2.425718 2.796138 2.418505 1.398522 7 H 1.089567 2.156326 3.405016 3.887058 3.411623 8 H 2.159212 1.088092 2.163370 3.424262 3.898047 9 H 3.412317 3.899249 3.421909 2.161566 1.089256 10 H 2.159076 3.410273 3.884814 3.404630 2.157928 11 O 4.828270 4.151681 2.884721 2.383925 3.460695 12 S 4.705403 3.691651 2.632722 2.999286 4.210817 13 O 6.048160 4.907058 3.842603 4.270281 5.565653 14 C 3.785121 2.520008 1.479987 2.473455 3.761898 15 H 4.503562 3.290989 2.168747 2.841899 4.185802 16 H 4.070233 2.684678 2.180080 3.432751 4.602846 17 C 4.292260 3.782953 2.487656 1.503962 2.545595 18 H 4.865388 4.616022 3.441660 2.197830 2.707783 19 H 4.882743 4.208412 2.858384 2.187449 3.309062 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411682 2.484528 0.000000 9 H 2.160049 4.309263 4.987260 0.000000 10 H 1.088841 2.484465 4.308048 2.484932 0.000000 11 O 4.550526 5.861332 4.854979 3.773161 5.451526 12 S 4.919239 5.607022 4.043124 4.860498 5.923043 13 O 6.327214 6.921744 5.072169 6.162062 7.350479 14 C 4.268487 4.666746 2.755255 4.632043 5.355663 15 H 4.860126 5.415612 3.533388 4.939132 5.937110 16 H 4.851321 4.763631 2.461235 5.557361 5.921017 17 C 3.812240 5.379880 4.648117 2.779406 4.693271 18 H 4.089306 5.934357 5.566401 2.489126 4.782030 19 H 4.525776 5.960801 4.957183 3.551113 5.436810 11 12 13 14 15 11 O 0.000000 12 S 1.703281 0.000000 13 O 2.622479 1.457263 0.000000 14 C 2.707085 1.849399 2.642788 0.000000 15 H 2.975144 2.473847 2.849422 1.105737 0.000000 16 H 3.687776 2.448994 2.939883 1.102566 1.748745 17 C 1.435033 2.720876 3.696394 2.781676 2.803297 18 H 1.996439 3.587050 4.517213 3.879520 3.888578 19 H 2.083375 3.093601 3.726321 2.811338 2.393593 16 17 18 19 16 H 0.000000 17 C 3.881900 0.000000 18 H 4.975664 1.108202 0.000000 19 H 3.873228 1.105911 1.802836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299731 0.7325095 0.6033804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0493655878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000482 -0.000193 -0.000003 Rot= 1.000000 -0.000024 -0.000103 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) = -0.738802354770E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 -0.001346168 0.000170974 0.001421132 2 6 -0.000760937 -0.000148437 -0.000413253 3 6 -0.000123690 -0.000494271 -0.001429216 4 6 0.000347778 -0.000379649 -0.001501215 5 6 0.000053783 -0.000104412 -0.000382408 6 6 -0.000946312 0.000276198 0.001504532 7 1 -0.000153989 0.000052231 0.000247364 8 1 -0.000079258 -0.000015914 -0.000055919 9 1 0.000036078 -0.000006745 -0.000051522 10 1 -0.000090782 0.000044374 0.000267821 11 8 0.001826455 0.000091503 0.000797867 12 16 0.001166914 -0.000747811 0.000198536 13 8 0.000378851 0.002782581 0.001945204 14 6 -0.000295458 -0.001009329 -0.001194092 15 1 -0.000076619 -0.000159490 -0.000071084 16 1 -0.000048067 -0.000083249 -0.000162993 17 6 0.000183520 -0.000241334 -0.000945659 18 1 0.000016953 -0.000033922 -0.000113330 19 1 -0.000089052 0.000006703 -0.000061764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782581 RMS 0.000775278 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007340490 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.45474 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834855 -1.112216 -0.349424 2 6 0 -1.607202 -1.556842 0.147182 3 6 0 -0.618157 -0.624217 0.484119 4 6 0 -0.876494 0.757847 0.355549 5 6 0 -2.121967 1.193785 -0.104709 6 6 0 -3.092914 0.257173 -0.473509 7 1 0 -3.593571 -1.836471 -0.644316 8 1 0 -1.414575 -2.622419 0.254007 9 1 0 -2.328402 2.258927 -0.201759 10 1 0 -4.051037 0.595664 -0.864676 11 8 0 1.337587 1.348705 -0.312804 12 16 0 1.808517 -0.280260 -0.479006 13 8 0 3.186368 -0.472825 -0.044865 14 6 0 0.758356 -1.034173 0.841654 15 1 0 1.068011 -0.687655 1.845219 16 1 0 0.917280 -2.125144 0.860589 17 6 0 0.275131 1.697622 0.585045 18 1 0 0.055386 2.747374 0.305407 19 1 0 0.649899 1.672830 1.625475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417992 1.400545 0.000000 4 C 2.798089 2.436213 1.411867 0.000000 5 C 2.426053 2.809694 2.431727 1.397528 0.000000 6 C 1.399006 2.425540 2.796126 2.418787 1.398568 7 H 1.089567 2.156461 3.405292 3.887509 3.411634 8 H 2.159175 1.088105 2.163341 3.424331 3.897755 9 H 3.412170 3.898972 3.421679 2.161451 1.089294 10 H 2.159037 3.410200 3.884845 3.404846 2.157917 11 O 4.844249 4.162400 2.890060 2.387041 3.469268 12 S 4.719094 3.699853 2.633375 2.997237 4.214453 13 O 6.062731 4.918362 3.844106 4.264004 5.564134 14 C 3.786281 2.520186 1.480095 2.473937 3.762401 15 H 4.497675 3.285664 2.167898 2.844239 4.185451 16 H 4.070464 2.684200 2.179926 3.432831 4.602621 17 C 4.294233 3.785028 2.489797 1.504024 2.544739 18 H 4.866080 4.616872 3.442852 2.197529 2.706049 19 H 4.878547 4.208401 2.861308 2.186271 3.302464 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411473 2.484496 0.000000 9 H 2.159941 4.309152 4.987017 0.000000 10 H 1.088847 2.484576 4.307951 2.484627 0.000000 11 O 4.565809 5.879759 4.864720 3.778930 5.468904 12 S 4.930810 5.624205 4.051092 4.861937 5.937201 13 O 6.336088 6.941646 5.087117 6.156279 7.361643 14 C 4.269602 4.668089 2.754902 4.632633 5.357069 15 H 4.856181 5.408134 3.526826 4.940454 5.932545 16 H 4.851485 4.764016 2.460238 5.557258 5.921445 17 C 3.813025 5.382193 4.650532 2.777141 4.693798 18 H 4.088961 5.935360 5.567594 2.485607 4.781387 19 H 4.518680 5.956021 4.959046 3.542961 5.427701 11 12 13 14 15 11 O 0.000000 12 S 1.703797 0.000000 13 O 2.609166 1.457406 0.000000 14 C 2.710422 1.848071 2.645046 0.000000 15 H 2.979345 2.473124 2.847104 1.105941 0.000000 16 H 3.690683 2.447942 2.949367 1.102649 1.748883 17 C 1.434116 2.719466 3.685502 2.786047 2.811804 18 H 1.995621 3.585435 4.505044 3.883533 3.898186 19 H 2.082042 3.096094 3.718540 2.820284 2.407279 16 17 18 19 16 H 0.000000 17 C 3.886106 0.000000 18 H 4.979210 1.108362 0.000000 19 H 3.883446 1.106146 1.802962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2398140 0.7305740 0.6014522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9865046588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000512 -0.000198 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742921928015E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.86D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.42D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236533 0.000180653 0.001308126 2 6 -0.000749667 -0.000098060 -0.000315621 3 6 -0.000144633 -0.000433891 -0.001288068 4 6 0.000198760 -0.000338506 -0.001266267 5 6 -0.000048058 -0.000085602 -0.000293254 6 6 -0.000882815 0.000276985 0.001321037 7 1 -0.000134176 0.000052334 0.000226822 8 1 -0.000078596 -0.000011063 -0.000043223 9 1 0.000024245 -0.000005899 -0.000040025 10 1 -0.000078356 0.000041744 0.000230883 11 8 0.001305743 -0.000004099 0.000493076 12 16 0.001655756 -0.000358565 0.000203707 13 8 0.000495038 0.002144749 0.001870881 14 6 -0.000238605 -0.000855427 -0.001202723 15 1 -0.000067912 -0.000147306 -0.000077716 16 1 -0.000039645 -0.000066511 -0.000166393 17 6 0.000083646 -0.000256685 -0.000812211 18 1 0.000010249 -0.000031265 -0.000092920 19 1 -0.000074440 -0.000003587 -0.000056111 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144749 RMS 0.000683999 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008115775 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.72362 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845377 -1.110536 -0.338561 2 6 0 -1.613329 -1.557802 0.144856 3 6 0 -0.619219 -0.627551 0.473452 4 6 0 -0.875012 0.755021 0.345435 5 6 0 -2.122493 1.193508 -0.106771 6 6 0 -3.100554 0.259307 -0.462690 7 1 0 -3.609676 -1.833104 -0.622980 8 1 0 -1.422325 -2.623838 0.250108 9 1 0 -2.326261 2.259066 -0.205216 10 1 0 -4.061989 0.600112 -0.843574 11 8 0 1.344910 1.348459 -0.310592 12 16 0 1.814242 -0.280903 -0.478457 13 8 0 3.190237 -0.460552 -0.032540 14 6 0 0.756370 -1.041115 0.831040 15 1 0 1.061923 -0.702015 1.838622 16 1 0 0.913441 -2.132547 0.843283 17 6 0 0.275432 1.695385 0.578438 18 1 0 0.055892 2.744711 0.296514 19 1 0 0.643255 1.672200 1.621586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418351 1.400569 0.000000 4 C 2.798302 2.436081 1.411852 0.000000 5 C 2.425882 2.809318 2.431614 1.397487 0.000000 6 C 1.398925 2.425455 2.796409 2.419057 1.398575 7 H 1.089565 2.156563 3.405635 3.887751 3.411534 8 H 2.159096 1.088115 2.163336 3.424227 3.897400 9 H 3.411961 3.898628 3.421570 2.161364 1.089324 10 H 2.159050 3.410208 3.885148 3.405078 2.157925 11 O 4.858595 4.171925 2.894329 2.389685 3.476843 12 S 4.734967 3.710422 2.635911 2.997336 4.220181 13 O 6.078221 4.930484 3.846541 4.259899 5.564758 14 C 3.787528 2.520573 1.480254 2.474536 3.763095 15 H 4.491549 3.279968 2.166904 2.846802 4.185459 16 H 4.070624 2.683784 2.179641 3.432851 4.602406 17 C 4.295757 3.786639 2.491477 1.504027 2.543902 18 H 4.866581 4.617457 3.443724 2.197235 2.704484 19 H 4.874049 4.207828 2.863723 2.185158 3.296320 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411313 2.484360 0.000000 9 H 2.159829 4.309006 4.986700 0.000000 10 H 1.088842 2.484711 4.307879 2.484427 0.000000 11 O 4.579469 5.896427 4.873512 3.783888 5.484400 12 S 4.944421 5.643501 4.061468 4.865169 5.953116 13 O 6.346438 6.962136 5.102492 6.152877 7.374115 14 C 4.270913 4.669452 2.754852 4.633319 5.358595 15 H 4.852463 5.400249 3.519698 4.942173 5.928253 16 H 4.851668 4.764260 2.459477 5.557093 5.921808 17 C 3.813601 5.384023 4.652512 2.775006 4.694141 18 H 4.088615 5.936181 5.568537 2.482386 4.780800 19 H 4.511827 5.950854 4.960194 3.535484 5.419013 11 12 13 14 15 11 O 0.000000 12 S 1.703899 0.000000 13 O 2.599051 1.457559 0.000000 14 C 2.712889 1.847105 2.646985 0.000000 15 H 2.983898 2.472281 2.844165 1.106153 0.000000 16 H 3.692559 2.446840 2.957437 1.102744 1.749049 17 C 1.433358 2.718580 3.676609 2.789900 2.820312 18 H 1.994910 3.584231 4.495121 3.887013 3.907700 19 H 2.080971 3.097742 3.711049 2.828399 2.420596 16 17 18 19 16 H 0.000000 17 C 3.889764 0.000000 18 H 4.982168 1.108496 0.000000 19 H 3.892925 1.106340 1.803078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499901 0.7282911 0.5993125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9094615891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 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) = -0.746571273931E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.81D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113235 0.000176692 0.001194195 2 6 -0.000706370 -0.000060674 -0.000248150 3 6 -0.000150752 -0.000374552 -0.001165537 4 6 0.000097276 -0.000293882 -0.001069743 5 6 -0.000117483 -0.000068839 -0.000200020 6 6 -0.000811048 0.000263542 0.001175946 7 1 -0.000115314 0.000050348 0.000205834 8 1 -0.000073928 -0.000007342 -0.000034365 9 1 0.000014250 -0.000004715 -0.000027459 10 1 -0.000068444 0.000038122 0.000201044 11 8 0.000915128 -0.000055735 0.000225588 12 16 0.001921686 -0.000082829 0.000186705 13 8 0.000524929 0.001638484 0.001843254 14 6 -0.000191986 -0.000737471 -0.001199201 15 1 -0.000059464 -0.000138759 -0.000083513 16 1 -0.000033462 -0.000052201 -0.000168517 17 6 0.000022428 -0.000252532 -0.000708835 18 1 0.000005563 -0.000027445 -0.000076689 19 1 -0.000059773 -0.000010211 -0.000050537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921686 RMS 0.000620524 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008704474 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 6.99259 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855832 -1.108741 -0.327631 2 6 0 -1.619613 -1.558571 0.142789 3 6 0 -0.620392 -0.630689 0.462754 4 6 0 -0.874148 0.752323 0.335971 5 6 0 -2.123640 1.193329 -0.108183 6 6 0 -3.108297 0.261533 -0.451936 7 1 0 -3.625425 -1.829670 -0.601723 8 1 0 -1.430241 -2.625052 0.246573 9 1 0 -2.324938 2.259288 -0.207624 10 1 0 -4.072746 0.604550 -0.823056 11 8 0 1.350549 1.347907 -0.309886 12 16 0 1.821262 -0.280797 -0.477943 13 8 0 3.194462 -0.450146 -0.019009 14 6 0 0.754555 -1.047792 0.819393 15 1 0 1.056172 -0.716928 1.831131 16 1 0 0.909829 -2.139652 0.824048 17 6 0 0.275372 1.693013 0.571974 18 1 0 0.056077 2.742058 0.288383 19 1 0 0.637418 1.670876 1.617330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418767 1.400637 0.000000 4 C 2.798392 2.435830 1.411803 0.000000 5 C 2.425652 2.808912 2.431618 1.397495 0.000000 6 C 1.398872 2.425419 2.796854 2.419317 1.398555 7 H 1.089559 2.156635 3.406008 3.887864 3.411372 8 H 2.158986 1.088124 2.163348 3.424017 3.897010 9 H 3.411725 3.898246 3.421527 2.161303 1.089347 10 H 2.159096 3.410251 3.885598 3.405321 2.157942 11 O 4.871250 4.180238 2.897658 2.391888 3.483471 12 S 4.752188 3.722585 2.639889 2.999171 4.227532 13 O 6.093853 4.942682 3.849390 4.257408 5.566971 14 C 3.788704 2.520985 1.480421 2.475234 3.763911 15 H 4.485259 3.273941 2.165816 2.849620 4.185837 16 H 4.070546 2.683253 2.179239 3.432828 4.602147 17 C 4.296924 3.787871 2.492772 1.503992 2.543139 18 H 4.866964 4.617851 3.444334 2.196959 2.703145 19 H 4.869491 4.206874 2.865717 2.184136 3.290728 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411182 2.484165 0.000000 9 H 2.159713 4.308846 4.986337 0.000000 10 H 1.088831 2.484857 4.307815 2.484300 0.000000 11 O 4.591481 5.911217 4.881275 3.788176 5.498004 12 S 4.959370 5.663986 4.073418 4.869915 5.970115 13 O 6.357569 6.982371 5.117483 6.151453 7.387231 14 C 4.272264 4.670668 2.754852 4.634093 5.360104 15 H 4.848978 5.392062 3.511982 4.944319 5.924257 16 H 4.851718 4.764184 2.458662 5.556864 5.921964 17 C 3.814019 5.385451 4.654105 2.773094 4.694357 18 H 4.088317 5.936871 5.569269 2.479580 4.780315 19 H 4.505385 5.945574 4.960765 3.528773 5.410932 11 12 13 14 15 11 O 0.000000 12 S 1.703669 0.000000 13 O 2.591837 1.457730 0.000000 14 C 2.714747 1.846409 2.648253 0.000000 15 H 2.989006 2.471315 2.840154 1.106371 0.000000 16 H 3.693658 2.445657 2.963903 1.102856 1.749221 17 C 1.432753 2.718093 3.669261 2.793357 2.828947 18 H 1.994303 3.583404 4.487106 3.890091 3.917250 19 H 2.080151 3.098497 3.703352 2.835768 2.433654 16 17 18 19 16 H 0.000000 17 C 3.892994 0.000000 18 H 4.984669 1.108607 0.000000 19 H 3.901747 1.106498 1.803189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601869 0.7258208 0.5970690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8243864321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 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) = -0.749866285003E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.98D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988445 0.000166260 0.001081079 2 6 -0.000646052 -0.000034727 -0.000207877 3 6 -0.000147450 -0.000320954 -0.001056659 4 6 0.000032851 -0.000251739 -0.000906458 5 6 -0.000158888 -0.000054014 -0.000110727 6 6 -0.000737721 0.000244439 0.001064401 7 1 -0.000098635 0.000046861 0.000184705 8 1 -0.000067164 -0.000004700 -0.000029350 9 1 0.000006659 -0.000003364 -0.000015341 10 1 -0.000060270 0.000034288 0.000177999 11 8 0.000631802 -0.000085475 0.000000245 12 16 0.002027585 0.000095241 0.000159958 13 8 0.000493092 0.001262349 0.001834862 14 6 -0.000155074 -0.000646652 -0.001179289 15 1 -0.000051672 -0.000131706 -0.000087686 16 1 -0.000028978 -0.000040096 -0.000167974 17 6 -0.000008435 -0.000238411 -0.000631707 18 1 0.000002681 -0.000023571 -0.000064325 19 1 -0.000045888 -0.000014029 -0.000045857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027585 RMS 0.000573389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009191887 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.26165 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865959 -1.106900 -0.316876 2 6 0 -1.625813 -1.559183 0.140828 3 6 0 -0.621608 -0.633597 0.452155 4 6 0 -0.873726 0.749805 0.327212 5 6 0 -2.125258 1.193245 -0.108842 6 6 0 -3.115963 0.263791 -0.441218 7 1 0 -3.640483 -1.826247 -0.581021 8 1 0 -1.437981 -2.626088 0.243132 9 1 0 -2.324351 2.259587 -0.208809 10 1 0 -4.083187 0.608906 -0.803014 11 8 0 1.354746 1.347122 -0.310698 12 16 0 1.829134 -0.280136 -0.477504 13 8 0 3.198668 -0.441303 -0.004286 14 6 0 0.752900 -1.054222 0.806973 15 1 0 1.050851 -0.732276 1.822908 16 1 0 0.906417 -2.146462 0.803309 17 6 0 0.275141 1.690602 0.565606 18 1 0 0.056076 2.739488 0.280901 19 1 0 0.632600 1.669047 1.612685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419202 1.400736 0.000000 4 C 2.798427 2.435528 1.411727 0.000000 5 C 2.425404 2.808494 2.431673 1.397539 0.000000 6 C 1.398842 2.425399 2.797361 2.419571 1.398518 7 H 1.089550 2.156684 3.406387 3.887914 3.411186 8 H 2.158857 1.088133 2.163372 3.423756 3.896606 9 H 3.411488 3.897846 3.421508 2.161266 1.089365 10 H 2.159158 3.410298 3.886102 3.405569 2.157964 11 O 4.882276 4.187388 2.900201 2.393701 3.489248 12 S 4.770036 3.735633 2.644870 3.002299 4.236034 13 O 6.109045 4.954425 3.852249 4.255939 5.570176 14 C 3.789717 2.521311 1.480572 2.476004 3.764787 15 H 4.478887 3.267675 2.164676 2.852660 4.186522 16 H 4.070175 2.682529 2.178745 3.432774 4.601816 17 C 4.297825 3.788820 2.493778 1.503936 2.542471 18 H 4.867270 4.618110 3.444747 2.196705 2.702033 19 H 4.865080 4.205741 2.867409 2.183223 3.285700 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411064 2.483946 0.000000 9 H 2.159598 4.308687 4.985952 0.000000 10 H 1.088817 2.485003 4.307751 2.484216 0.000000 11 O 4.601943 5.924159 4.887991 3.791929 5.509850 12 S 4.975054 5.684883 4.086179 4.875841 5.987645 13 O 6.368880 7.001762 5.131570 6.151452 7.400426 14 C 4.273551 4.671655 2.754749 4.634934 5.361510 15 H 4.845695 5.383704 3.503784 4.946828 5.920522 16 H 4.851568 4.763738 2.457650 5.556573 5.921864 17 C 3.814324 5.386565 4.655382 2.771429 4.694486 18 H 4.088075 5.937456 5.569832 2.477206 4.779931 19 H 4.499443 5.940426 4.960964 3.522802 5.403530 11 12 13 14 15 11 O 0.000000 12 S 1.703184 0.000000 13 O 2.586968 1.457920 0.000000 14 C 2.716222 1.845907 2.648696 0.000000 15 H 2.994750 2.470233 2.834858 1.106593 0.000000 16 H 3.694204 2.444394 2.968870 1.102982 1.749390 17 C 1.432283 2.717863 3.662896 2.796528 2.837759 18 H 1.993794 3.582882 4.480474 3.892884 3.926896 19 H 2.079551 3.098370 3.694980 2.842506 2.446525 16 17 18 19 16 H 0.000000 17 C 3.895904 0.000000 18 H 4.986832 1.108697 0.000000 19 H 3.910009 1.106624 1.803294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701994 0.7232945 0.5948124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7369168622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 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) = -0.752884468534E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-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 -0.000869961 0.000154437 0.000971551 2 6 -0.000579963 -0.000017290 -0.000188857 3 6 -0.000138361 -0.000274973 -0.000959699 4 6 -0.000005650 -0.000214809 -0.000770757 5 6 -0.000179237 -0.000040670 -0.000029381 6 6 -0.000666771 0.000225348 0.000978336 7 1 -0.000084428 0.000042664 0.000164167 8 1 -0.000059771 -0.000002905 -0.000027418 9 1 0.000001328 -0.000002032 -0.000004286 10 1 -0.000053140 0.000030732 0.000160453 11 8 0.000427216 -0.000106806 -0.000184647 12 16 0.002031060 0.000195996 0.000135450 13 8 0.000425582 0.000997950 0.001825552 14 6 -0.000126237 -0.000575929 -0.001143668 15 1 -0.000044880 -0.000125135 -0.000089918 16 1 -0.000025710 -0.000030127 -0.000164633 17 6 -0.000018894 -0.000220413 -0.000574725 18 1 0.000001184 -0.000020185 -0.000055142 19 1 -0.000033368 -0.000015855 -0.000042377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031060 RMS 0.000535173 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009673332 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.53079 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875611 -1.105042 -0.306465 2 6 0 -1.631777 -1.559666 0.138825 3 6 0 -0.622818 -0.636280 0.441731 4 6 0 -0.873598 0.747480 0.319161 5 6 0 -2.127205 1.193258 -0.108701 6 6 0 -3.123436 0.266061 -0.430493 7 1 0 -3.654675 -1.822863 -0.561198 8 1 0 -1.445342 -2.626977 0.239518 9 1 0 -2.324373 2.259969 -0.208688 10 1 0 -4.093250 0.613172 -0.783288 11 8 0 1.357737 1.346122 -0.312972 12 16 0 1.837511 -0.279119 -0.477139 13 8 0 3.202599 -0.433619 0.011532 14 6 0 0.751383 -1.060443 0.794028 15 1 0 1.045970 -0.747935 1.814130 16 1 0 0.903163 -2.152998 0.781498 17 6 0 0.274885 1.688205 0.559278 18 1 0 0.056005 2.737025 0.273910 19 1 0 0.628903 1.666884 1.607634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419631 1.400854 0.000000 4 C 2.798447 2.435216 1.411632 0.000000 5 C 2.425160 2.808079 2.431741 1.397610 0.000000 6 C 1.398829 2.425376 2.797871 2.419817 1.398470 7 H 1.089539 2.156715 3.406758 3.887941 3.410997 8 H 2.158716 1.088141 2.163404 3.423477 3.896202 9 H 3.411264 3.897443 3.421489 2.161248 1.089378 10 H 2.159227 3.410332 3.886605 3.405818 2.157985 11 O 4.891777 4.193437 2.902083 2.395166 3.494269 12 S 4.787985 3.749023 2.650491 3.006345 4.245305 13 O 6.123445 4.965418 3.854861 4.254999 5.573867 14 C 3.790536 2.521501 1.480694 2.476822 3.765681 15 H 4.472500 3.261270 2.163515 2.855861 4.187428 16 H 4.069523 2.681603 2.178186 3.432697 4.601414 17 C 4.298531 3.789565 2.494578 1.503873 2.541890 18 H 4.867514 4.618269 3.445018 2.196474 2.701114 19 H 4.860964 4.204604 2.868919 2.182424 3.281198 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410951 2.483726 0.000000 9 H 2.159483 4.308536 4.985562 0.000000 10 H 1.088802 2.485144 4.307681 2.484156 0.000000 11 O 4.610992 5.935347 4.893671 3.795250 5.520115 12 S 4.991031 5.705639 4.099167 4.882654 6.005318 13 O 6.379942 7.019987 5.144527 6.152343 7.413294 14 C 4.274727 4.672394 2.754472 4.635822 5.362778 15 H 4.842568 5.375287 3.495260 4.949595 5.916991 16 H 4.851213 4.762951 2.456395 5.556233 5.921520 17 C 3.814541 5.387439 4.656418 2.769986 4.694548 18 H 4.087871 5.937940 5.570256 2.475213 4.779617 19 H 4.494031 5.935588 4.960996 3.517472 5.396809 11 12 13 14 15 11 O 0.000000 12 S 1.702510 0.000000 13 O 2.583853 1.458127 0.000000 14 C 2.717474 1.845537 2.648333 0.000000 15 H 3.001139 2.469056 2.828286 1.106820 0.000000 16 H 3.694366 2.443071 2.972628 1.103118 1.749549 17 C 1.431925 2.717779 3.657004 2.799504 2.846754 18 H 1.993376 3.582592 4.474694 3.895489 3.936656 19 H 2.079138 3.097409 3.685590 2.848731 2.459256 16 17 18 19 16 H 0.000000 17 C 3.898584 0.000000 18 H 4.988752 1.108768 0.000000 19 H 3.917808 1.106722 1.803395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2799196 0.7208026 0.5926067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6512693324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 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) = -0.755676209874E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.19D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-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 -0.000761746 0.000143813 0.000867795 2 6 -0.000515229 -0.000005569 -0.000184600 3 6 -0.000126244 -0.000236473 -0.000873400 4 6 -0.000027381 -0.000183686 -0.000657149 5 6 -0.000185327 -0.000028516 0.000042476 6 6 -0.000600382 0.000208885 0.000910055 7 1 -0.000072499 0.000038374 0.000144811 8 1 -0.000052640 -0.000001663 -0.000027618 9 1 -0.000002164 -0.000000834 0.000005514 10 1 -0.000046680 0.000027647 0.000146926 11 8 0.000277289 -0.000126445 -0.000333952 12 16 0.001975126 0.000240346 0.000119519 13 8 0.000343140 0.000820677 0.001804942 14 6 -0.000103725 -0.000519845 -0.001095678 15 1 -0.000039211 -0.000118696 -0.000090354 16 1 -0.000023286 -0.000022109 -0.000159014 17 6 -0.000017247 -0.000202088 -0.000531887 18 1 0.000000643 -0.000017435 -0.000048380 19 1 -0.000022437 -0.000016383 -0.000040006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975126 RMS 0.000502048 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010208390 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 7.79998 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884719 -1.103170 -0.296512 2 6 0 -1.637425 -1.560043 0.136656 3 6 0 -0.623988 -0.638760 0.431523 4 6 0 -0.873652 0.745339 0.311795 5 6 0 -2.129365 1.193371 -0.107747 6 6 0 -3.130649 0.268348 -0.419719 7 1 0 -3.667937 -1.819516 -0.542454 8 1 0 -1.452227 -2.627750 0.235507 9 1 0 -2.324869 2.260445 -0.207241 10 1 0 -4.102910 0.617374 -0.763740 11 8 0 1.359716 1.344886 -0.316621 12 16 0 1.846150 -0.277918 -0.476821 13 8 0 3.206111 -0.426694 0.028298 14 6 0 0.749984 -1.066495 0.780772 15 1 0 1.041490 -0.763797 1.804958 16 1 0 0.900028 -2.159288 0.758996 17 6 0 0.274705 1.685849 0.552940 18 1 0 0.055952 2.734669 0.267261 19 1 0 0.626358 1.664520 1.602171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420045 1.400986 0.000000 4 C 2.798466 2.434914 1.411523 0.000000 5 C 2.424932 2.807673 2.431805 1.397699 0.000000 6 C 1.398830 2.425343 2.798359 2.420056 1.398415 7 H 1.089527 2.156733 3.407117 3.887962 3.410816 8 H 2.158569 1.088149 2.163442 3.423200 3.895806 9 H 3.411057 3.897046 3.421463 2.161244 1.089388 10 H 2.159297 3.410348 3.887084 3.406061 2.158003 11 O 4.899859 4.198443 2.903387 2.396309 3.498610 12 S 4.805692 3.762379 2.656479 3.011029 4.255071 13 O 6.136883 4.975546 3.857100 4.254233 5.577672 14 C 3.791168 2.521547 1.480788 2.477676 3.766578 15 H 4.466147 3.254815 2.162354 2.859160 4.188468 16 H 4.068635 2.680498 2.177583 3.432607 4.600955 17 C 4.299088 3.790164 2.495235 1.503806 2.541376 18 H 4.867690 4.618348 3.445189 2.196266 2.700341 19 H 4.857239 4.203599 2.870345 2.181741 3.277164 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410837 2.483514 0.000000 9 H 2.159370 4.308396 4.985176 0.000000 10 H 1.088788 2.485276 4.307603 2.484109 0.000000 11 O 4.618760 5.944892 4.898337 3.798208 5.528966 12 S 5.007015 5.725905 4.111984 4.890129 6.022888 13 O 6.390488 7.036921 5.156326 6.153693 7.425576 14 C 4.275781 4.672901 2.754009 4.636747 5.363908 15 H 4.839551 5.366898 3.486562 4.952510 5.913602 16 H 4.850685 4.761882 2.454913 5.555863 5.920976 17 C 3.814684 5.388125 4.657272 2.768722 4.694549 18 H 4.087678 5.938316 5.570561 2.473530 4.779334 19 H 4.489147 5.931179 4.961034 3.512668 5.390734 11 12 13 14 15 11 O 0.000000 12 S 1.701698 0.000000 13 O 2.581983 1.458346 0.000000 14 C 2.718603 1.845257 2.647285 0.000000 15 H 3.008141 2.467808 2.820593 1.107049 0.000000 16 H 3.694253 2.441710 2.975538 1.103261 1.749698 17 C 1.431657 2.717761 3.651195 2.802355 2.855919 18 H 1.993042 3.582478 4.469320 3.897977 3.946526 19 H 2.078881 3.095669 3.674966 2.854544 2.471878 16 17 18 19 16 H 0.000000 17 C 3.901098 0.000000 18 H 4.990500 1.108824 0.000000 19 H 3.925220 1.106798 1.803488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2893032 0.7183986 0.5904918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5701662622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 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) = -0.758275492631E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665324 0.000135332 0.000771163 2 6 -0.000455472 0.000002536 -0.000189368 3 6 -0.000113054 -0.000204567 -0.000796507 4 6 -0.000038861 -0.000157846 -0.000561133 5 6 -0.000182302 -0.000017414 0.000104643 6 6 -0.000539567 0.000195439 0.000853671 7 1 -0.000062521 0.000034348 0.000126963 8 1 -0.000046207 -0.000000738 -0.000029099 9 1 -0.000004266 0.000000161 0.000014030 10 1 -0.000040755 0.000025041 0.000136173 11 8 0.000164930 -0.000146803 -0.000453033 12 16 0.001888033 0.000246761 0.000113355 13 8 0.000258958 0.000706818 0.001770148 14 6 -0.000086010 -0.000474360 -0.001039479 15 1 -0.000034604 -0.000112320 -0.000089357 16 1 -0.000021428 -0.000015754 -0.000151831 17 6 -0.000009173 -0.000185216 -0.000498493 18 1 0.000000718 -0.000015283 -0.000043357 19 1 -0.000013095 -0.000016134 -0.000038489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888033 RMS 0.000472303 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010809239 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.06920 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893263 -1.101280 -0.287085 2 6 0 -1.642724 -1.560329 0.134233 3 6 0 -0.625100 -0.641066 0.421554 4 6 0 -0.873812 0.743363 0.305084 5 6 0 -2.131650 1.193589 -0.105992 6 6 0 -3.137569 0.270667 -0.408875 7 1 0 -3.680273 -1.816190 -0.524905 8 1 0 -1.458607 -2.628427 0.230944 9 1 0 -2.325722 2.261025 -0.204482 10 1 0 -4.112157 0.621549 -0.744268 11 8 0 1.360834 1.343384 -0.321549 12 16 0 1.854889 -0.276669 -0.476516 13 8 0 3.209131 -0.420188 0.045851 14 6 0 0.748684 -1.072413 0.767378 15 1 0 1.037351 -0.779773 1.795533 16 1 0 0.896974 -2.165362 0.736110 17 6 0 0.274664 1.683537 0.546558 18 1 0 0.055979 2.732404 0.260831 19 1 0 0.624948 1.662048 1.596302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420440 1.401127 0.000000 4 C 2.798491 2.434628 1.411406 0.000000 5 C 2.424721 2.807280 2.431863 1.397799 0.000000 6 C 1.398841 2.425299 2.798815 2.420283 1.398355 7 H 1.089514 2.156742 3.407460 3.887984 3.410644 8 H 2.158418 1.088156 2.163486 3.422930 3.895423 9 H 3.410868 3.896660 3.421428 2.161249 1.089396 10 H 2.159365 3.410345 3.887532 3.406296 2.158016 11 O 4.906619 4.202457 2.904166 2.397152 3.502335 12 S 4.822947 3.775460 2.662642 3.016152 4.265143 13 O 6.149305 4.984800 3.858921 4.253408 5.581333 14 C 3.791636 2.521461 1.480857 2.478558 3.767474 15 H 4.459864 3.248382 2.161204 2.862504 4.189573 16 H 4.067567 2.679251 2.176956 3.432514 4.600462 17 C 4.299527 3.790654 2.495793 1.503741 2.540909 18 H 4.867789 4.618352 3.445287 2.196077 2.699672 19 H 4.853961 4.202820 2.871757 2.181172 3.273544 6 7 8 9 10 6 C 0.000000 7 H 2.159390 0.000000 8 H 3.410722 2.483311 0.000000 9 H 2.159258 4.308266 4.984799 0.000000 10 H 1.088774 2.485400 4.307517 2.484069 0.000000 11 O 4.625362 5.952900 4.902018 3.800851 5.536548 12 S 5.022827 5.745476 4.124382 4.898102 6.040209 13 O 6.400364 7.052551 5.167045 6.155175 7.437121 14 C 4.276727 4.673207 2.753375 4.637703 5.364919 15 H 4.836610 5.358598 3.477825 4.955479 5.910307 16 H 4.850027 4.760596 2.453240 5.555483 5.920286 17 C 3.814759 5.388660 4.657991 2.767591 4.694492 18 H 4.087469 5.938574 5.570760 2.472087 4.779047 19 H 4.484775 5.927275 4.961208 3.508283 5.385264 11 12 13 14 15 11 O 0.000000 12 S 1.700787 0.000000 13 O 2.580963 1.458573 0.000000 14 C 2.719662 1.845040 2.645713 0.000000 15 H 3.015704 2.466514 2.811995 1.107280 0.000000 16 H 3.693928 2.440333 2.977945 1.103407 1.749840 17 C 1.431460 2.717756 3.645198 2.805123 2.865227 18 H 1.992785 3.582496 4.464015 3.900392 3.956487 19 H 2.078756 3.093211 3.663005 2.860018 2.484403 16 17 18 19 16 H 0.000000 17 C 3.903489 0.000000 18 H 4.992122 1.108866 0.000000 19 H 3.932302 1.106853 1.803572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983391 0.7161107 0.5884899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4951661984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 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) = -0.760707013750E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580581 0.000128850 0.000682418 2 6 -0.000402270 0.000008308 -0.000198759 3 6 -0.000099957 -0.000177965 -0.000727831 4 6 -0.000044045 -0.000136584 -0.000479296 5 6 -0.000173886 -0.000007455 0.000157396 6 6 -0.000484494 0.000184627 0.000805154 7 1 -0.000054185 0.000030729 0.000110761 8 1 -0.000040624 0.000000041 -0.000031177 9 1 -0.000005366 0.000000928 0.000021320 10 1 -0.000035315 0.000022830 0.000127287 11 8 0.000079080 -0.000167974 -0.000546469 12 16 0.001786737 0.000229879 0.000115175 13 8 0.000179861 0.000636738 0.001722527 14 6 -0.000071846 -0.000436594 -0.000978994 15 1 -0.000030891 -0.000106065 -0.000087320 16 1 -0.000019949 -0.000010755 -0.000143762 17 6 0.000001805 -0.000170441 -0.000471286 18 1 0.000001157 -0.000013635 -0.000039555 19 1 -0.000005229 -0.000015464 -0.000037589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786737 RMS 0.000445212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011460822 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.33844 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901249 -1.099360 -0.278225 2 6 0 -1.647670 -1.560535 0.131502 3 6 0 -0.626143 -0.643222 0.411835 4 6 0 -0.874025 0.741532 0.298994 5 6 0 -2.133993 1.193912 -0.103465 6 6 0 -3.144177 0.273032 -0.397954 7 1 0 -3.691717 -1.812871 -0.508605 8 1 0 -1.464496 -2.629024 0.225733 9 1 0 -2.326831 2.261715 -0.200452 10 1 0 -4.120991 0.625728 -0.724817 11 8 0 1.361209 1.341585 -0.327649 12 16 0 1.863623 -0.275468 -0.476190 13 8 0 3.211632 -0.413839 0.064031 14 6 0 0.747467 -1.078224 0.753977 15 1 0 1.033496 -0.795792 1.785965 16 1 0 0.893976 -2.171242 0.713075 17 6 0 0.274799 1.681269 0.540112 18 1 0 0.056127 2.730210 0.254528 19 1 0 0.624631 1.659536 1.590041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420816 1.401273 0.000000 4 C 2.798518 2.434357 1.411284 0.000000 5 C 2.424525 2.806902 2.431914 1.397906 0.000000 6 C 1.398859 2.425247 2.799245 2.420499 1.398290 7 H 1.089501 2.156742 3.407789 3.888004 3.410481 8 H 2.158264 1.088164 2.163534 3.422670 3.895053 9 H 3.410694 3.896287 3.421388 2.161261 1.089402 10 H 2.159431 3.410329 3.887952 3.406521 2.158025 11 O 4.912149 4.205529 2.904456 2.397711 3.505497 12 S 4.839628 3.788122 2.668851 3.021575 4.275388 13 O 6.160714 4.993224 3.860325 4.252374 5.584679 14 C 3.791967 2.521265 1.480909 2.479467 3.768371 15 H 4.453679 3.242027 2.160073 2.865849 4.190688 16 H 4.066367 2.677902 2.176317 3.432425 4.599956 17 C 4.299867 3.791061 2.496280 1.503676 2.540470 18 H 4.867804 4.618285 3.445328 2.195906 2.699074 19 H 4.851160 4.202326 2.873204 2.180712 3.270287 6 7 8 9 10 6 C 0.000000 7 H 2.159406 0.000000 8 H 3.410607 2.483117 0.000000 9 H 2.159149 4.308146 4.984434 0.000000 10 H 1.088761 2.485515 4.307426 2.484034 0.000000 11 O 4.630902 5.959480 4.904750 3.803217 5.542988 12 S 5.038356 5.764240 4.136218 4.906448 6.057192 13 O 6.409488 7.066925 5.176810 6.156551 7.447842 14 C 4.277584 4.673347 2.752599 4.638689 5.365833 15 H 4.833719 5.350434 3.469154 4.958428 5.907071 16 H 4.849282 4.759151 2.451420 5.555109 5.919499 17 C 3.814773 5.389069 4.658606 2.766556 4.694378 18 H 4.087225 5.938711 5.570863 2.470827 4.778732 19 H 4.480896 5.923916 4.961606 3.504228 5.380358 11 12 13 14 15 11 O 0.000000 12 S 1.699807 0.000000 13 O 2.580502 1.458806 0.000000 14 C 2.720675 1.844866 2.643775 0.000000 15 H 3.023763 2.465196 2.802717 1.107511 0.000000 16 H 3.693422 2.438959 2.980143 1.103552 1.749978 17 C 1.431322 2.717730 3.638836 2.807838 2.874649 18 H 1.992599 3.582610 4.458537 3.902765 3.966515 19 H 2.078745 3.090090 3.649681 2.865209 2.496837 16 17 18 19 16 H 0.000000 17 C 3.905783 0.000000 18 H 4.993645 1.108897 0.000000 19 H 3.939096 1.106890 1.803645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3070299 0.7139517 0.5866126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4270429524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 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) = -0.762990077711E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506839 0.000124005 0.000601926 2 6 -0.000355736 0.000012559 -0.000209602 3 6 -0.000087615 -0.000155732 -0.000666364 4 6 -0.000045428 -0.000119038 -0.000409270 5 6 -0.000162294 0.000001276 0.000201279 6 6 -0.000434919 0.000175543 0.000761939 7 1 -0.000047212 0.000027557 0.000096241 8 1 -0.000035879 0.000000763 -0.000033384 9 1 -0.000005752 0.000001447 0.000027433 10 1 -0.000030354 0.000020913 0.000119655 11 8 0.000012765 -0.000189054 -0.000617914 12 16 0.001680954 0.000200578 0.000122335 13 8 0.000108482 0.000595335 0.001664980 14 6 -0.000060318 -0.000404576 -0.000917397 15 1 -0.000027888 -0.000100004 -0.000084602 16 1 -0.000018716 -0.000006824 -0.000135345 17 6 0.000013668 -0.000157779 -0.000448188 18 1 0.000001792 -0.000012384 -0.000036607 19 1 0.000001288 -0.000014584 -0.000037115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680954 RMS 0.000420420 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012141614 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.60769 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908701 -1.097405 -0.269946 2 6 0 -1.652276 -1.560668 0.128437 3 6 0 -0.627112 -0.645251 0.402370 4 6 0 -0.874254 0.739826 0.293488 5 6 0 -2.136345 1.194337 -0.100209 6 6 0 -3.150467 0.275450 -0.386962 7 1 0 -3.702321 -1.809546 -0.493566 8 1 0 -1.469927 -2.629551 0.219837 9 1 0 -2.328112 2.262515 -0.195217 10 1 0 -4.129412 0.629932 -0.705366 11 8 0 1.360942 1.339469 -0.334811 12 16 0 1.872281 -0.274380 -0.475816 13 8 0 3.213609 -0.407458 0.082692 14 6 0 0.746321 -1.083949 0.740663 15 1 0 1.029875 -0.811801 1.776339 16 1 0 0.891015 -2.176946 0.690061 17 6 0 0.275127 1.679039 0.533593 18 1 0 0.056424 2.728070 0.248285 19 1 0 0.625339 1.657030 1.583413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421177 1.401424 0.000000 4 C 2.798544 2.434098 1.411160 0.000000 5 C 2.424340 2.806538 2.431965 1.398017 0.000000 6 C 1.398883 2.425189 2.799652 2.420702 1.398221 7 H 1.089488 2.156736 3.408107 3.888022 3.410326 8 H 2.158109 1.088171 2.163585 3.422420 3.894697 9 H 3.410532 3.895926 3.421347 2.161277 1.089406 10 H 2.159495 3.410302 3.888351 3.406734 2.158028 11 O 4.916545 4.207716 2.904291 2.398006 3.508150 12 S 4.855671 3.800284 2.675018 3.027194 4.285708 13 O 6.171147 5.000882 3.861331 4.251037 5.587594 14 C 3.792189 2.520982 1.480951 2.480400 3.769272 15 H 4.447610 3.235787 2.158967 2.869164 4.191775 16 H 4.065079 2.676481 2.175676 3.432347 4.599455 17 C 4.300125 3.791403 2.496714 1.503612 2.540047 18 H 4.867729 4.618148 3.445324 2.195750 2.698522 19 H 4.848844 4.202150 2.874717 2.180355 3.267349 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410492 2.482929 0.000000 9 H 2.159042 4.308033 4.984082 0.000000 10 H 1.088748 2.485622 4.307330 2.484002 0.000000 11 O 4.635478 5.964740 4.906585 3.805341 5.548400 12 S 5.053534 5.782148 4.147423 4.915066 6.073780 13 O 6.417818 7.080113 5.185751 6.157650 7.457692 14 C 4.278371 4.673352 2.751708 4.639702 5.366671 15 H 4.830864 5.342438 3.460625 4.961304 5.903872 16 H 4.848485 4.757593 2.449492 5.554756 5.918655 17 C 3.814731 5.389376 4.659142 2.765585 4.694211 18 H 4.086934 5.938726 5.570876 2.469705 4.778374 19 H 4.477483 5.921117 4.962284 3.500430 5.375974 11 12 13 14 15 11 O 0.000000 12 S 1.698782 0.000000 13 O 2.580395 1.459041 0.000000 14 C 2.721646 1.844725 2.641604 0.000000 15 H 3.032248 2.463874 2.792960 1.107742 0.000000 16 H 3.692746 2.437603 2.982352 1.103694 1.750115 17 C 1.431233 2.717656 3.632004 2.810516 2.884155 18 H 1.992481 3.582788 4.452726 3.905110 3.976587 19 H 2.078831 3.086363 3.635026 2.870162 2.509183 16 17 18 19 16 H 0.000000 17 C 3.907994 0.000000 18 H 4.995087 1.108918 0.000000 19 H 3.945635 1.106912 1.803707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153817 0.7119251 0.5848641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3660714745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 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) = -0.765140442958E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443013 0.000120253 0.000529798 2 6 -0.000315472 0.000015750 -0.000219840 3 6 -0.000076327 -0.000137026 -0.000611245 4 6 -0.000044405 -0.000104550 -0.000349355 5 6 -0.000149005 0.000008643 0.000236810 6 6 -0.000390370 0.000167481 0.000722455 7 1 -0.000041359 0.000024820 0.000083381 8 1 -0.000031889 0.000001475 -0.000035408 9 1 -0.000005636 0.000001718 0.000032436 10 1 -0.000025857 0.000019205 0.000112888 11 8 -0.000038385 -0.000208892 -0.000670201 12 16 0.001576004 0.000166344 0.000132399 13 8 0.000045190 0.000571646 0.001600495 14 6 -0.000050740 -0.000376948 -0.000857028 15 1 -0.000025427 -0.000094212 -0.000081496 16 1 -0.000017645 -0.000003719 -0.000126977 17 6 0.000025245 -0.000146948 -0.000427916 18 1 0.000002505 -0.000011431 -0.000034272 19 1 0.000006587 -0.000013611 -0.000036924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600495 RMS 0.000397658 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012835651 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.87695 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915649 -1.095411 -0.262242 2 6 0 -1.656562 -1.560736 0.125039 3 6 0 -0.628005 -0.647172 0.393159 4 6 0 -0.874474 0.738227 0.288526 5 6 0 -2.138665 1.194857 -0.096278 6 6 0 -3.156438 0.277925 -0.375914 7 1 0 -3.712147 -1.806209 -0.479756 8 1 0 -1.474943 -2.630017 0.213261 9 1 0 -2.329495 2.263419 -0.188861 10 1 0 -4.137426 0.634169 -0.685911 11 8 0 1.360120 1.337029 -0.342914 12 16 0 1.880817 -0.273441 -0.475378 13 8 0 3.215064 -0.400918 0.101706 14 6 0 0.745238 -1.089603 0.727501 15 1 0 1.026447 -0.827765 1.766713 16 1 0 0.888081 -2.182490 0.667185 17 6 0 0.275654 1.676841 0.526999 18 1 0 0.056882 2.725968 0.242049 19 1 0 0.626992 1.654567 1.576445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397073 0.000000 3 C 2.421525 1.401576 0.000000 4 C 2.798566 2.433849 1.411038 0.000000 5 C 2.424164 2.806188 2.432018 1.398128 0.000000 6 C 1.398911 2.425130 2.800045 2.420893 1.398150 7 H 1.089475 2.156725 3.408413 3.888033 3.410176 8 H 2.157952 1.088178 2.163640 3.422177 3.894355 9 H 3.410381 3.895578 3.421309 2.161295 1.089410 10 H 2.159556 3.410269 3.888736 3.406936 2.158028 11 O 4.919906 4.209085 2.903705 2.398060 3.510348 12 S 4.871052 3.811912 2.681085 3.032927 4.296027 13 O 6.180649 5.007840 3.861964 4.249338 5.590000 14 C 3.792324 2.520629 1.480989 2.481357 3.770181 15 H 4.441668 3.229687 2.157887 2.872433 4.192812 16 H 4.063734 2.675015 2.175042 3.432284 4.598971 17 C 4.300314 3.791693 2.497109 1.503549 2.539630 18 H 4.867565 4.617944 3.445283 2.195608 2.697998 19 H 4.847005 4.202305 2.876315 2.180095 3.264689 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410378 2.482744 0.000000 9 H 2.158938 4.307925 4.983741 0.000000 10 H 1.088736 2.485721 4.307231 2.483974 0.000000 11 O 4.639191 5.968800 4.907583 3.807256 5.552898 12 S 5.068317 5.799193 4.157980 4.923868 6.089936 13 O 6.425340 7.092192 5.193985 6.158348 7.466650 14 C 4.279105 4.673251 2.750731 4.640740 5.367452 15 H 4.828036 5.334628 3.452286 4.964075 5.900696 16 H 4.847662 4.755960 2.447490 5.554432 5.917783 17 C 3.814640 5.389597 4.659619 2.764658 4.693995 18 H 4.086590 5.938620 5.570807 2.468690 4.777965 19 H 4.474505 5.918873 4.963271 3.496831 5.372071 11 12 13 14 15 11 O 0.000000 12 S 1.697729 0.000000 13 O 2.580496 1.459278 0.000000 14 C 2.722575 1.844608 2.639307 0.000000 15 H 3.041085 2.462559 2.782893 1.107972 0.000000 16 H 3.691901 2.436277 2.984730 1.103831 1.750254 17 C 1.431184 2.717518 3.624650 2.813170 2.893723 18 H 1.992426 3.583000 4.446484 3.907439 3.986687 19 H 2.079001 3.082088 3.619114 2.874919 2.521455 16 17 18 19 16 H 0.000000 17 C 3.910135 0.000000 18 H 4.996458 1.108929 0.000000 19 H 3.951952 1.106920 1.803756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3234009 0.7100297 0.5832444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3122126271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000178 -0.000120 0.000047 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) = -0.767171084698E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 -0.000387967 0.000117159 0.000465924 2 6 -0.000280792 0.000018156 -0.000228193 3 6 -0.000066177 -0.000121240 -0.000561833 4 6 -0.000041825 -0.000092517 -0.000298292 5 6 -0.000134925 0.000014560 0.000264576 6 6 -0.000350348 0.000159867 0.000685713 7 1 -0.000036423 0.000022482 0.000072119 8 1 -0.000028553 0.000002190 -0.000037059 9 1 -0.000005179 0.000001762 0.000036384 10 1 -0.000021794 0.000017639 0.000106738 11 8 -0.000077187 -0.000226459 -0.000705625 12 16 0.001474448 0.000132006 0.000143392 13 8 -0.000010370 0.000558012 0.001531613 14 6 -0.000042680 -0.000352769 -0.000799354 15 1 -0.000023378 -0.000088755 -0.000078231 16 1 -0.000016677 -0.000001228 -0.000118916 17 6 0.000035829 -0.000137566 -0.000409666 18 1 0.000003215 -0.000010701 -0.000032394 19 1 0.000010782 -0.000012597 -0.000036896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531613 RMS 0.000376637 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013537773 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.14622 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922130 -1.093378 -0.255089 2 6 0 -1.660556 -1.560743 0.121323 3 6 0 -0.628823 -0.649002 0.384196 4 6 0 -0.874663 0.736719 0.284058 5 6 0 -2.140922 1.195460 -0.091734 6 6 0 -3.162097 0.280452 -0.364823 7 1 0 -3.721265 -1.802857 -0.467113 8 1 0 -1.479592 -2.630426 0.206041 9 1 0 -2.330923 2.264415 -0.181485 10 1 0 -4.145040 0.638442 -0.666463 11 8 0 1.358831 1.334270 -0.351833 12 16 0 1.889200 -0.272663 -0.474866 13 8 0 3.216006 -0.394144 0.120964 14 6 0 0.744213 -1.095201 0.714526 15 1 0 1.023180 -0.843665 1.757124 16 1 0 0.885167 -2.187887 0.644510 17 6 0 0.276376 1.674672 0.520327 18 1 0 0.057505 2.723891 0.235777 19 1 0 0.629494 1.652176 1.569168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.421862 1.401730 0.000000 4 C 2.798582 2.433606 1.410917 0.000000 5 C 2.423995 2.805851 2.432076 1.398240 0.000000 6 C 1.398941 2.425070 2.800428 2.421071 1.398076 7 H 1.089463 2.156710 3.408710 3.888039 3.410029 8 H 2.157793 1.088185 2.163697 3.421942 3.894024 9 H 3.410237 3.895242 3.421277 2.161314 1.089412 10 H 2.159616 3.410232 3.889111 3.407127 2.158025 11 O 4.922343 4.209711 2.902736 2.397899 3.512149 12 S 4.885772 3.823003 2.687016 3.038709 4.306281 13 O 6.189270 5.014161 3.862247 4.247237 5.591848 14 C 3.792391 2.520224 1.481026 2.482335 3.771098 15 H 4.435857 3.223738 2.156835 2.875646 4.193787 16 H 4.062356 2.673525 2.174418 3.432236 4.598511 17 C 4.300444 3.791942 2.497475 1.503486 2.539211 18 H 4.867311 4.617674 3.445211 2.195477 2.697489 19 H 4.845619 4.202789 2.878010 2.179922 3.262268 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410267 2.482559 0.000000 9 H 2.158836 4.307822 4.983412 0.000000 10 H 1.088724 2.485813 4.307130 2.483950 0.000000 11 O 4.642143 5.971786 4.907818 3.808999 5.556596 12 S 5.082681 5.815399 4.167905 4.932775 6.105642 13 O 6.432051 7.103241 5.201619 6.158558 7.474709 14 C 4.279798 4.673065 2.749687 4.641800 5.368188 15 H 4.825230 5.327010 3.444160 4.966726 5.897534 16 H 4.846834 4.754278 2.445440 5.554142 5.916905 17 C 3.814504 5.389748 4.660050 2.763756 4.693737 18 H 4.086191 5.938401 5.570660 2.467755 4.777501 19 H 4.471926 5.917161 4.964579 3.493378 5.368601 11 12 13 14 15 11 O 0.000000 12 S 1.696662 0.000000 13 O 2.580708 1.459516 0.000000 14 C 2.723454 1.844510 2.636960 0.000000 15 H 3.050207 2.461263 2.772648 1.108199 0.000000 16 H 3.690887 2.434988 2.987378 1.103963 1.750398 17 C 1.431169 2.717301 3.616755 2.815809 2.903344 18 H 1.992431 3.583218 4.439758 3.909760 3.996808 19 H 2.079241 3.077327 3.602050 2.879523 2.533681 16 17 18 19 16 H 0.000000 17 C 3.912213 0.000000 18 H 4.997764 1.108933 0.000000 19 H 3.958086 1.106917 1.803794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310934 0.7082611 0.5817503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2652140740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769092494777E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 -0.000340573 0.000114349 0.000410004 2 6 -0.000250997 0.000019960 -0.000234006 3 6 -0.000057157 -0.000107882 -0.000517487 4 6 -0.000038251 -0.000082488 -0.000255098 5 6 -0.000120653 0.000019006 0.000285157 6 6 -0.000314356 0.000152356 0.000651081 7 1 -0.000032227 0.000020501 0.000062368 8 1 -0.000025764 0.000002904 -0.000038238 9 1 -0.000004491 0.000001606 0.000039341 10 1 -0.000018127 0.000016167 0.000101050 11 8 -0.000105611 -0.000241020 -0.000726163 12 16 0.001377817 0.000100379 0.000154268 13 8 -0.000059251 0.000549306 0.001459970 14 6 -0.000035792 -0.000331351 -0.000745241 15 1 -0.000021655 -0.000083664 -0.000074985 16 1 -0.000015783 0.000000828 -0.000111310 17 6 0.000045020 -0.000129261 -0.000392909 18 1 0.000003866 -0.000010132 -0.000030876 19 1 0.000013986 -0.000011565 -0.000036927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459970 RMS 0.000357060 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014262046 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.41550 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928186 -1.091310 -0.248446 2 6 0 -1.664286 -1.560696 0.117317 3 6 0 -0.629566 -0.650756 0.375466 4 6 0 -0.874805 0.735284 0.280032 5 6 0 -2.143092 1.196134 -0.086645 6 6 0 -3.167453 0.283024 -0.353705 7 1 0 -3.729745 -1.799489 -0.455547 8 1 0 -1.483924 -2.630781 0.198235 9 1 0 -2.332347 2.265487 -0.173199 10 1 0 -4.152266 0.642745 -0.647028 11 8 0 1.357155 1.331207 -0.361443 12 16 0 1.897413 -0.272048 -0.474275 13 8 0 3.216447 -0.387096 0.140378 14 6 0 0.743239 -1.100753 0.701751 15 1 0 1.020047 -0.859499 1.747590 16 1 0 0.882270 -2.193150 0.622061 17 6 0 0.277283 1.672532 0.513578 18 1 0 0.058289 2.721829 0.229429 19 1 0 0.632741 1.649886 1.561612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422190 1.401883 0.000000 4 C 2.798590 2.433368 1.410800 0.000000 5 C 2.423830 2.805524 2.432141 1.398351 0.000000 6 C 1.398972 2.425010 2.800804 2.421238 1.398000 7 H 1.089452 2.156691 3.409000 3.888037 3.409884 8 H 2.157634 1.088191 2.163756 3.421712 3.893705 9 H 3.410098 3.894917 3.421252 2.161334 1.089414 10 H 2.159673 3.410193 3.889479 3.407308 2.158019 11 O 4.923973 4.209682 2.901426 2.397554 3.513615 12 S 4.899856 3.833574 2.692787 3.044485 4.316421 13 O 6.197065 5.019903 3.862202 4.244713 5.593104 14 C 3.792403 2.519779 1.481065 2.483334 3.772024 15 H 4.430173 3.217936 2.155811 2.878806 4.194698 16 H 4.060962 2.672025 2.173808 3.432205 4.598079 17 C 4.300527 3.792159 2.497822 1.503424 2.538787 18 H 4.866973 4.617343 3.445113 2.195356 2.696985 19 H 4.844653 4.203588 2.879811 2.179825 3.260044 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410157 2.482375 0.000000 9 H 2.158736 4.307722 4.983093 0.000000 10 H 1.088712 2.485899 4.307028 2.483930 0.000000 11 O 4.644441 5.973832 4.907374 3.810609 5.559610 12 S 5.096617 5.830809 4.177240 4.941720 6.120890 13 O 6.437962 7.113337 5.208739 6.158217 7.481879 14 C 4.280460 4.672810 2.748594 4.642880 5.368888 15 H 4.822443 5.319578 3.436250 4.969257 5.894383 16 H 4.846011 4.752567 2.443364 5.553886 5.916033 17 C 3.814330 5.389842 4.660450 2.762865 4.693439 18 H 4.085734 5.938073 5.570443 2.466880 4.776980 19 H 4.469700 5.915944 4.966204 3.490025 5.365511 11 12 13 14 15 11 O 0.000000 12 S 1.695593 0.000000 13 O 2.580960 1.459755 0.000000 14 C 2.724281 1.844426 2.634617 0.000000 15 H 3.059551 2.459990 2.762330 1.108424 0.000000 16 H 3.689700 2.433742 2.990356 1.104088 1.750549 17 C 1.431184 2.716995 3.608328 2.818445 2.913016 18 H 1.992490 3.583417 4.432529 3.912082 4.006957 19 H 2.079536 3.072142 3.583955 2.884023 2.545900 16 17 18 19 16 H 0.000000 17 C 3.914240 0.000000 18 H 4.999013 1.108930 0.000000 19 H 3.964082 1.106905 1.803820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384652 0.7066131 0.5803763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2246862880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770912873658E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299741 0.000111503 0.000361557 2 6 -0.000225460 0.000021303 -0.000237013 3 6 -0.000049209 -0.000096507 -0.000477635 4 6 -0.000034096 -0.000074145 -0.000218891 5 6 -0.000106608 0.000022025 0.000299107 6 6 -0.000281922 0.000144798 0.000618141 7 1 -0.000028624 0.000018825 0.000054022 8 1 -0.000023429 0.000003598 -0.000038915 9 1 -0.000003660 0.000001283 0.000041389 10 1 -0.000014820 0.000014767 0.000095720 11 8 -0.000125176 -0.000252079 -0.000733605 12 16 0.001286360 0.000072875 0.000164270 13 8 -0.000101999 0.000542151 0.001386808 14 6 -0.000029820 -0.000312155 -0.000695030 15 1 -0.000020186 -0.000078942 -0.000071882 16 1 -0.000014942 0.000002596 -0.000104225 17 6 0.000052610 -0.000121709 -0.000377267 18 1 0.000004422 -0.000009666 -0.000029639 19 1 0.000016300 -0.000010519 -0.000036913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386808 RMS 0.000338603 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015015723 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.68479 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933858 -1.089211 -0.242262 2 6 0 -1.667784 -1.560601 0.113055 3 6 0 -0.630240 -0.652446 0.366950 4 6 0 -0.874890 0.733910 0.276391 5 6 0 -2.145157 1.196864 -0.081082 6 6 0 -3.172519 0.285632 -0.342569 7 1 0 -3.737662 -1.796105 -0.444946 8 1 0 -1.487988 -2.631087 0.189912 9 1 0 -2.333728 2.266618 -0.164118 10 1 0 -4.159120 0.647070 -0.627613 11 8 0 1.355173 1.327863 -0.371619 12 16 0 1.905448 -0.271583 -0.473602 13 8 0 3.216397 -0.379760 0.159879 14 6 0 0.742312 -1.106274 0.689172 15 1 0 1.017025 -0.875282 1.738111 16 1 0 0.879391 -2.198291 0.599830 17 6 0 0.278359 1.670418 0.506749 18 1 0 0.059221 2.719776 0.222968 19 1 0 0.636621 1.647720 1.553806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422511 1.402037 0.000000 4 C 2.798593 2.433134 1.410687 0.000000 5 C 2.423668 2.805207 2.432212 1.398460 0.000000 6 C 1.399005 2.424953 2.801177 2.421396 1.397923 7 H 1.089441 2.156669 3.409283 3.888029 3.409741 8 H 2.157475 1.088198 2.163815 3.421487 3.893394 9 H 3.409963 3.894600 3.421233 2.161353 1.089416 10 H 2.159730 3.410154 3.889845 3.407481 2.158012 11 O 4.924913 4.209086 2.899823 2.397056 3.514809 12 S 4.913340 3.843660 2.698387 3.050211 4.326408 13 O 6.204085 5.025117 3.861845 4.241752 5.593752 14 C 3.792372 2.519303 1.481109 2.484353 3.772958 15 H 4.424604 3.212269 2.154813 2.881921 4.195551 16 H 4.059562 2.670524 2.173213 3.432189 4.597674 17 C 4.300571 3.792354 2.498158 1.503361 2.538352 18 H 4.866553 4.616953 3.444991 2.195240 2.696478 19 H 4.844065 4.204684 2.881722 2.179794 3.257978 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410048 2.482191 0.000000 9 H 2.158638 4.307623 4.982783 0.000000 10 H 1.088701 2.485980 4.306925 2.483912 0.000000 11 O 4.646190 5.975076 4.906340 3.812126 5.562053 12 S 5.110127 5.845484 4.186039 4.950642 6.135684 13 O 6.443092 7.122554 5.215421 6.157286 7.488175 14 C 4.281097 4.672500 2.747463 4.643977 5.369559 15 H 4.819671 5.312317 3.428537 4.971675 5.891238 16 H 4.845200 4.750841 2.441276 5.553662 5.915174 17 C 3.814122 5.389892 4.660828 2.761976 4.693105 18 H 4.085221 5.937644 5.570160 2.466048 4.776400 19 H 4.467781 5.915175 4.968134 3.486728 5.362743 11 12 13 14 15 11 O 0.000000 12 S 1.694530 0.000000 13 O 2.581205 1.459995 0.000000 14 C 2.725051 1.844353 2.632313 0.000000 15 H 3.069064 2.458744 2.752016 1.108648 0.000000 16 H 3.688340 2.432541 2.993695 1.104207 1.750709 17 C 1.431224 2.716593 3.599391 2.821090 2.922750 18 H 1.992598 3.583572 4.424801 3.914412 4.017149 19 H 2.079876 3.066598 3.564961 2.888467 2.558165 16 17 18 19 16 H 0.000000 17 C 3.916225 0.000000 18 H 5.000209 1.108921 0.000000 19 H 3.969988 1.106885 1.803836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3455229 0.7050784 0.5791152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1901444811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772638352128E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 -0.000264531 0.000108476 0.000319973 2 6 -0.000203520 0.000022278 -0.000237187 3 6 -0.000042254 -0.000086831 -0.000441749 4 6 -0.000029704 -0.000067124 -0.000188874 5 6 -0.000092995 0.000023728 0.000307078 6 6 -0.000252664 0.000137052 0.000586544 7 1 -0.000025500 0.000017400 0.000046952 8 1 -0.000021471 0.000004256 -0.000039090 9 1 -0.000002747 0.000000835 0.000042601 10 1 -0.000011821 0.000013414 0.000090676 11 8 -0.000137129 -0.000259433 -0.000729664 12 16 0.001200154 0.000050029 0.000173127 13 8 -0.000139329 0.000534433 0.001312789 14 6 -0.000024594 -0.000294745 -0.000648694 15 1 -0.000018929 -0.000074573 -0.000069011 16 1 -0.000014143 0.000004199 -0.000097664 17 6 0.000058490 -0.000114662 -0.000362409 18 1 0.000004859 -0.000009267 -0.000028621 19 1 0.000017829 -0.000009465 -0.000036777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312789 RMS 0.000320981 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015826569 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.95409 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939190 -1.087085 -0.236480 2 6 0 -1.671080 -1.560463 0.108575 3 6 0 -0.630846 -0.654084 0.358625 4 6 0 -0.874907 0.732583 0.273073 5 6 0 -2.147104 1.197635 -0.075115 6 6 0 -3.177310 0.288266 -0.331420 7 1 0 -3.745087 -1.792708 -0.435189 8 1 0 -1.491830 -2.631346 0.181145 9 1 0 -2.335034 2.267791 -0.154357 10 1 0 -4.165621 0.651405 -0.608216 11 8 0 1.352959 1.324268 -0.382244 12 16 0 1.913305 -0.271252 -0.472848 13 8 0 3.215867 -0.372139 0.179412 14 6 0 0.741428 -1.111776 0.676768 15 1 0 1.014095 -0.891036 1.728678 16 1 0 0.876527 -2.203322 0.577783 17 6 0 0.279587 1.668334 0.499837 18 1 0 0.060287 2.717725 0.216358 19 1 0 0.641026 1.645699 1.545776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396872 0.000000 3 C 2.422827 1.402189 0.000000 4 C 2.798589 2.432902 1.410578 0.000000 5 C 2.423507 2.804897 2.432289 1.398568 0.000000 6 C 1.399037 2.424896 2.801547 2.421547 1.397845 7 H 1.089431 2.156646 3.409561 3.888016 3.409598 8 H 2.157315 1.088204 2.163876 3.421266 3.893090 9 H 3.409830 3.894290 3.421222 2.161372 1.089417 10 H 2.159784 3.410115 3.890208 3.407647 2.158003 11 O 4.925283 4.208014 2.897972 2.396438 3.515793 12 S 4.926272 3.853302 2.703814 3.055848 4.336212 13 O 6.210382 5.029849 3.861193 4.238351 5.593785 14 C 3.792305 2.518801 1.481159 2.485391 3.773900 15 H 4.419134 3.206717 2.153839 2.885005 4.196355 16 H 4.058165 2.669031 2.172634 3.432186 4.597295 17 C 4.300584 3.792534 2.498490 1.503299 2.537903 18 H 4.866056 4.616508 3.444852 2.195130 2.695961 19 H 4.843810 4.206051 2.883746 2.179818 3.256028 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409942 2.482006 0.000000 9 H 2.158541 4.307525 4.982479 0.000000 10 H 1.088689 2.486057 4.306821 2.483896 0.000000 11 O 4.647496 5.975652 4.904805 3.813589 5.564039 12 S 5.123224 5.859492 4.194364 4.959491 6.150037 13 O 6.447465 7.130963 5.221726 6.155740 7.493622 14 C 4.281713 4.672144 2.746302 4.645089 5.370206 15 H 4.816911 5.305201 3.420994 4.974000 5.888094 16 H 4.844404 4.749109 2.439188 5.553467 5.914331 17 C 3.813884 5.389906 4.661194 2.761079 4.692739 18 H 4.084651 5.937120 5.569818 2.465245 4.775761 19 H 4.466115 5.914800 4.970353 3.483444 5.360238 11 12 13 14 15 11 O 0.000000 12 S 1.693481 0.000000 13 O 2.581410 1.460236 0.000000 14 C 2.725763 1.844287 2.630071 0.000000 15 H 3.078699 2.457525 2.741765 1.108868 0.000000 16 H 3.686804 2.431384 2.997406 1.104320 1.750879 17 C 1.431285 2.716090 3.589978 2.823758 2.932563 18 H 1.992749 3.583666 4.416595 3.916760 4.027408 19 H 2.080247 3.060758 3.545198 2.892909 2.570537 16 17 18 19 16 H 0.000000 17 C 3.918179 0.000000 18 H 5.001357 1.108907 0.000000 19 H 3.975856 1.106860 1.803843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522739 0.7036488 0.5779590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1610502354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774273285206E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234049 0.000105115 0.000284566 2 6 -0.000184661 0.000022953 -0.000234675 3 6 -0.000036186 -0.000078532 -0.000409306 4 6 -0.000025319 -0.000061184 -0.000164272 5 6 -0.000079999 0.000024253 0.000309702 6 6 -0.000226209 0.000129124 0.000556007 7 1 -0.000022761 0.000016173 0.000041018 8 1 -0.000019821 0.000004864 -0.000038793 9 1 -0.000001799 0.000000297 0.000043062 10 1 -0.000009086 0.000012095 0.000085860 11 8 -0.000142598 -0.000263067 -0.000715991 12 16 0.001118945 0.000031826 0.000180755 13 8 -0.000171749 0.000524861 0.001238320 14 6 -0.000019976 -0.000278740 -0.000605980 15 1 -0.000017852 -0.000070528 -0.000066421 16 1 -0.000013379 0.000005734 -0.000091595 17 6 0.000062655 -0.000107935 -0.000348044 18 1 0.000005167 -0.000008904 -0.000027762 19 1 0.000018675 -0.000008406 -0.000036452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238320 RMS 0.000303947 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016720387 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.22339 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944224 -1.084938 -0.231036 2 6 0 -1.674204 -1.560289 0.103911 3 6 0 -0.631390 -0.655682 0.350462 4 6 0 -0.874850 0.731290 0.270020 5 6 0 -2.148923 1.198433 -0.068809 6 6 0 -3.181846 0.290913 -0.320259 7 1 0 -3.752089 -1.789300 -0.426146 8 1 0 -1.495491 -2.631562 0.172010 9 1 0 -2.336240 2.268988 -0.144026 10 1 0 -4.171791 0.655741 -0.588831 11 8 0 1.350582 1.320450 -0.393210 12 16 0 1.920988 -0.271035 -0.472015 13 8 0 3.214869 -0.364250 0.198939 14 6 0 0.740582 -1.117270 0.664511 15 1 0 1.011238 -0.906795 1.719271 16 1 0 0.873677 -2.208251 0.555870 17 6 0 0.280947 1.666279 0.492838 18 1 0 0.061469 2.715672 0.209566 19 1 0 0.645848 1.643845 1.537548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423139 1.402341 0.000000 4 C 2.798580 2.432672 1.410473 0.000000 5 C 2.423346 2.804592 2.432373 1.398674 0.000000 6 C 1.399068 2.424841 2.801916 2.421692 1.397766 7 H 1.089421 2.156621 3.409835 3.887998 3.409455 8 H 2.157155 1.088210 2.163936 3.421049 3.892792 9 H 3.409697 3.893985 3.421216 2.161390 1.089418 10 H 2.159838 3.410076 3.890570 3.407807 2.157993 11 O 4.925196 4.206556 2.895921 2.395732 3.516626 12 S 4.938704 3.862547 2.709069 3.061370 4.345812 13 O 6.216004 5.034141 3.860260 4.234509 5.593204 14 C 3.792209 2.518278 1.481215 2.486447 3.774848 15 H 4.413742 3.201256 2.152887 2.888075 4.197122 16 H 4.056775 2.667549 2.172071 3.432195 4.596937 17 C 4.300572 3.792706 2.498827 1.503237 2.537439 18 H 4.865487 4.616012 3.444696 2.195022 2.695429 19 H 4.843838 4.207663 2.885885 2.179887 3.254154 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409836 2.481820 0.000000 9 H 2.158445 4.307426 4.982180 0.000000 10 H 1.088678 2.486130 4.306717 2.483881 0.000000 11 O 4.648459 5.975691 4.902857 3.815032 5.565672 12 S 5.135926 5.872907 4.202284 4.968227 6.163969 13 O 6.451107 7.138628 5.227708 6.153566 7.498247 14 C 4.282312 4.671750 2.745116 4.646214 5.370832 15 H 4.814161 5.298199 3.413581 4.976251 5.884950 16 H 4.843624 4.747377 2.437109 5.553295 5.913504 17 C 3.813620 5.389893 4.661556 2.760166 4.692341 18 H 4.084025 5.936508 5.569421 2.464460 4.775065 19 H 4.464652 5.914764 4.972839 3.480135 5.357936 11 12 13 14 15 11 O 0.000000 12 S 1.692454 0.000000 13 O 2.581554 1.460478 0.000000 14 C 2.726418 1.844224 2.627907 0.000000 15 H 3.088422 2.456333 2.731622 1.109087 0.000000 16 H 3.685095 2.430270 3.001487 1.104426 1.751062 17 C 1.431362 2.715486 3.580129 2.826461 2.942478 18 H 1.992936 3.583683 4.407943 3.919134 4.037764 19 H 2.080639 3.054683 3.524796 2.897399 2.583078 16 17 18 19 16 H 0.000000 17 C 3.920114 0.000000 18 H 5.002462 1.108890 0.000000 19 H 3.981739 1.106831 1.803843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3587255 0.7023160 0.5768990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1368425252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775820588667E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207523 0.000101363 0.000254592 2 6 -0.000168387 0.000023377 -0.000229699 3 6 -0.000030912 -0.000071362 -0.000379801 4 6 -0.000021148 -0.000056087 -0.000144320 5 6 -0.000067709 0.000023768 0.000307619 6 6 -0.000202232 0.000121012 0.000526278 7 1 -0.000020333 0.000015093 0.000036081 8 1 -0.000018421 0.000005411 -0.000038063 9 1 -0.000000849 -0.000000293 0.000042856 10 1 -0.000006573 0.000010801 0.000081223 11 8 -0.000142636 -0.000263117 -0.000694170 12 16 0.001042341 0.000017947 0.000187167 13 8 -0.000199657 0.000512696 0.001163652 14 6 -0.000015850 -0.000263815 -0.000566508 15 1 -0.000016925 -0.000066759 -0.000064140 16 1 -0.000012643 0.000007274 -0.000085959 17 6 0.000065170 -0.000101401 -0.000333902 18 1 0.000005344 -0.000008557 -0.000027008 19 1 0.000018942 -0.000007351 -0.000035899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163652 RMS 0.000287306 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017724147 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.49270 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948999 -1.082776 -0.225869 2 6 0 -1.677182 -1.560083 0.099102 3 6 0 -0.631876 -0.657248 0.342432 4 6 0 -0.874714 0.730021 0.267173 5 6 0 -2.150608 1.199245 -0.062228 6 6 0 -3.186144 0.293565 -0.309085 7 1 0 -3.758731 -1.785884 -0.417688 8 1 0 -1.499012 -2.631736 0.162575 9 1 0 -2.337325 2.270193 -0.133228 10 1 0 -4.177650 0.660066 -0.569447 11 8 0 1.348107 1.316444 -0.404422 12 16 0 1.928507 -0.270911 -0.471103 13 8 0 3.213416 -0.356113 0.218431 14 6 0 0.739771 -1.122769 0.652366 15 1 0 1.008436 -0.922596 1.709866 16 1 0 0.870840 -2.213089 0.534028 17 6 0 0.282421 1.664258 0.485744 18 1 0 0.062748 2.713613 0.202564 19 1 0 0.650989 1.642172 1.529142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423448 1.402492 0.000000 4 C 2.798568 2.432443 1.410372 0.000000 5 C 2.423186 2.804291 2.432460 1.398778 0.000000 6 C 1.399099 2.424787 2.802285 2.421833 1.397687 7 H 1.089412 2.156595 3.410106 3.887977 3.409311 8 H 2.156995 1.088216 2.163996 3.420834 3.892497 9 H 3.409564 3.893684 3.421216 2.161407 1.089419 10 H 2.159891 3.410038 3.890932 3.407963 2.157982 11 O 4.924760 4.204796 2.893714 2.394967 3.517362 12 S 4.950690 3.871445 2.714158 3.066752 4.355194 13 O 6.220997 5.038028 3.859058 4.230233 5.592017 14 C 3.792086 2.517738 1.481278 2.487523 3.775802 15 H 4.408404 3.195856 2.151954 2.891152 4.197867 16 H 4.055394 2.666082 2.171522 3.432211 4.596596 17 C 4.300543 3.792876 2.499173 1.503174 2.536955 18 H 4.864848 4.615467 3.444528 2.194914 2.694878 19 H 4.844102 4.209493 2.888141 2.179990 3.252321 6 7 8 9 10 6 C 0.000000 7 H 2.159574 0.000000 8 H 3.409731 2.481632 0.000000 9 H 2.158350 4.307327 4.981885 0.000000 10 H 1.088667 2.486200 4.306613 2.483866 0.000000 11 O 4.649172 5.975316 4.900581 3.816489 5.567051 12 S 5.148255 5.885802 4.209861 4.976815 6.177503 13 O 6.454046 7.145608 5.233408 6.150762 7.502081 14 C 4.282896 4.671322 2.743907 4.647351 5.371439 15 H 4.811415 5.291279 3.406254 4.978455 5.881800 16 H 4.842858 4.745650 2.435045 5.553141 5.912692 17 C 3.813331 5.389859 4.661921 2.759231 4.691915 18 H 4.083346 5.935814 5.568973 2.463682 4.774310 19 H 4.463340 5.915010 4.975571 3.476767 5.355779 11 12 13 14 15 11 O 0.000000 12 S 1.691451 0.000000 13 O 2.581622 1.460722 0.000000 14 C 2.727019 1.844163 2.625829 0.000000 15 H 3.098207 2.455167 2.721620 1.109305 0.000000 16 H 3.683215 2.429197 3.005931 1.104527 1.751257 17 C 1.431453 2.714781 3.569886 2.829214 2.952521 18 H 1.993154 3.583611 4.398884 3.921545 4.048247 19 H 2.081043 3.048429 3.503874 2.901986 2.595855 16 17 18 19 16 H 0.000000 17 C 3.922039 0.000000 18 H 5.003527 1.108871 0.000000 19 H 3.987684 1.106801 1.803836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648846 0.7010721 0.5759267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1169640046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777282083177E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 -0.000184268 0.000097177 0.000229307 2 6 -0.000154267 0.000023588 -0.000222528 3 6 -0.000026335 -0.000065098 -0.000352747 4 6 -0.000017345 -0.000051636 -0.000128287 5 6 -0.000056186 0.000022444 0.000301454 6 6 -0.000180435 0.000112759 0.000497134 7 1 -0.000018155 0.000014117 0.000031994 8 1 -0.000017222 0.000005889 -0.000036951 9 1 0.000000076 -0.000000908 0.000042068 10 1 -0.000004247 0.000009528 0.000076722 11 8 -0.000138245 -0.000259820 -0.000665696 12 16 0.000969898 0.000007915 0.000192414 13 8 -0.000223365 0.000497569 0.001088956 14 6 -0.000012121 -0.000249682 -0.000529832 15 1 -0.000016127 -0.000063219 -0.000062170 16 1 -0.000011931 0.000008874 -0.000080688 17 6 0.000066150 -0.000094973 -0.000319747 18 1 0.000005396 -0.000008211 -0.000026304 19 1 0.000018727 -0.000006313 -0.000035097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088956 RMS 0.000270917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018868297 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.76202 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953551 -1.080605 -0.220917 2 6 0 -1.680040 -1.559850 0.094179 3 6 0 -0.632309 -0.658791 0.334508 4 6 0 -0.874496 0.728767 0.264479 5 6 0 -2.152156 1.200058 -0.055428 6 6 0 -3.190220 0.296212 -0.297894 7 1 0 -3.765069 -1.782462 -0.409691 8 1 0 -1.502427 -2.631873 0.152908 9 1 0 -2.338275 2.271391 -0.122059 10 1 0 -4.183220 0.664369 -0.550052 11 8 0 1.345590 1.312281 -0.415794 12 16 0 1.935871 -0.270860 -0.470113 13 8 0 3.211515 -0.347757 0.237869 14 6 0 0.738990 -1.128284 0.640295 15 1 0 1.005676 -0.938480 1.700431 16 1 0 0.868015 -2.217841 0.512190 17 6 0 0.283990 1.662271 0.478552 18 1 0 0.064103 2.711547 0.195327 19 1 0 0.656358 1.640696 1.520579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423755 1.402642 0.000000 4 C 2.798554 2.432215 1.410275 0.000000 5 C 2.423024 2.803991 2.432551 1.398881 0.000000 6 C 1.399129 2.424733 2.802654 2.421971 1.397607 7 H 1.089404 2.156569 3.410375 3.887954 3.409166 8 H 2.156835 1.088222 2.164055 3.420621 3.892203 9 H 3.409430 3.893385 3.421219 2.161423 1.089420 10 H 2.159942 3.410000 3.891294 3.408117 2.157971 11 O 4.924072 4.202813 2.891394 2.394168 3.518051 12 S 4.962281 3.880042 2.719090 3.071977 4.364347 13 O 6.225399 5.041540 3.857599 4.225530 5.590235 14 C 3.791942 2.517181 1.481348 2.488618 3.776762 15 H 4.403096 3.190488 2.151038 2.894256 4.198605 16 H 4.054025 2.664633 2.170986 3.432230 4.596265 17 C 4.300500 3.793049 2.499536 1.503112 2.536451 18 H 4.864146 4.614878 3.444349 2.194805 2.694306 19 H 4.844556 4.211515 2.890512 2.180118 3.250493 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409626 2.481444 0.000000 9 H 2.158254 4.307226 4.981591 0.000000 10 H 1.088656 2.486269 4.306508 2.483852 0.000000 11 O 4.649717 5.974638 4.898057 3.817988 5.568263 12 S 5.160236 5.898246 4.217159 4.985229 6.190664 13 O 6.456312 7.151954 5.238860 6.147330 7.505154 14 C 4.283466 4.670864 2.742677 4.648499 5.372029 15 H 4.808670 5.284404 3.398968 4.980638 5.878642 16 H 4.842104 4.743932 2.433003 5.552997 5.911892 17 C 3.813020 5.389809 4.662295 2.758267 4.691461 18 H 4.082613 5.935042 5.568478 2.462903 4.773498 19 H 4.462134 5.915485 4.978525 3.473307 5.353712 11 12 13 14 15 11 O 0.000000 12 S 1.690478 0.000000 13 O 2.581604 1.460966 0.000000 14 C 2.727571 1.844100 2.623843 0.000000 15 H 3.108034 2.454026 2.711784 1.109520 0.000000 16 H 3.681167 2.428162 3.010724 1.104623 1.751466 17 C 1.431553 2.713977 3.559290 2.832028 2.962722 18 H 1.993395 3.583445 4.389460 3.924000 4.058891 19 H 2.081451 3.042047 3.482545 2.906713 2.608930 16 17 18 19 16 H 0.000000 17 C 3.923963 0.000000 18 H 5.004552 1.108850 0.000000 19 H 3.993739 1.106771 1.803824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707571 0.6999092 0.5750339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008790942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778658813168E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163708 0.000092563 0.000207961 2 6 -0.000141910 0.000023621 -0.000213443 3 6 -0.000022370 -0.000059560 -0.000327704 4 6 -0.000014022 -0.000047663 -0.000115473 5 6 -0.000045463 0.000020459 0.000291822 6 6 -0.000160551 0.000104402 0.000468384 7 1 -0.000016176 0.000013210 0.000028626 8 1 -0.000016182 0.000006296 -0.000035507 9 1 0.000000961 -0.000001523 0.000040777 10 1 -0.000002081 0.000008272 0.000072318 11 8 -0.000130372 -0.000253485 -0.000631954 12 16 0.000901180 0.000001185 0.000196565 13 8 -0.000243143 0.000479372 0.001014363 14 6 -0.000008702 -0.000236102 -0.000495494 15 1 -0.000015438 -0.000059857 -0.000060505 16 1 -0.000011239 0.000010574 -0.000075707 17 6 0.000065761 -0.000088600 -0.000305380 18 1 0.000005334 -0.000007861 -0.000025604 19 1 0.000018122 -0.000005305 -0.000034046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014363 RMS 0.000254686 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020187376 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.03134 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957912 -1.078429 -0.216123 2 6 0 -1.682799 -1.559595 0.089174 3 6 0 -0.632693 -0.660316 0.326662 4 6 0 -0.874196 0.727520 0.261889 5 6 0 -2.153565 1.200862 -0.048461 6 6 0 -3.194092 0.298844 -0.286680 7 1 0 -3.771155 -1.779039 -0.402037 8 1 0 -1.505765 -2.631973 0.143069 9 1 0 -2.339079 2.272571 -0.110607 10 1 0 -4.188520 0.668642 -0.530632 11 8 0 1.343080 1.307993 -0.427254 12 16 0 1.943091 -0.270860 -0.469047 13 8 0 3.209178 -0.339211 0.257240 14 6 0 0.738238 -1.133824 0.628259 15 1 0 1.002942 -0.954487 1.690935 16 1 0 0.865201 -2.222510 0.490285 17 6 0 0.285636 1.660322 0.471257 18 1 0 0.065515 2.709474 0.187835 19 1 0 0.661872 1.639426 1.511876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424062 1.402792 0.000000 4 C 2.798539 2.431988 1.410181 0.000000 5 C 2.422860 2.803691 2.432643 1.398984 0.000000 6 C 1.399158 2.424679 2.803024 2.422109 1.397526 7 H 1.089396 2.156542 3.410643 3.887932 3.409020 8 H 2.156675 1.088228 2.164115 3.420409 3.891908 9 H 3.409295 3.893085 3.421225 2.161439 1.089421 10 H 2.159993 3.409962 3.891656 3.408270 2.157959 11 O 4.923222 4.200679 2.888998 2.393362 3.518734 12 S 4.973527 3.888384 2.723875 3.077034 4.373266 13 O 6.229247 5.044703 3.855892 4.220412 5.587870 14 C 3.791776 2.516607 1.481425 2.489733 3.777728 15 H 4.397794 3.185122 2.150135 2.897407 4.199353 16 H 4.052668 2.663202 2.170462 3.432250 4.595940 17 C 4.300448 3.793229 2.499919 1.503051 2.535924 18 H 4.863384 4.614248 3.444162 2.194693 2.693708 19 H 4.845158 4.213704 2.893000 2.180262 3.248643 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409520 2.481255 0.000000 9 H 2.158158 4.307124 4.981297 0.000000 10 H 1.088646 2.486337 4.306403 2.483836 0.000000 11 O 4.650170 5.973760 4.895357 3.819552 5.569386 12 S 5.171893 5.910305 4.224234 4.993446 6.203476 13 O 6.457928 7.157709 5.244091 6.143279 7.507493 14 C 4.284025 4.670378 2.741424 4.649658 5.372602 15 H 4.805923 5.277539 3.391675 4.982826 5.875473 16 H 4.841359 4.742225 2.430987 5.552857 5.911101 17 C 3.812689 5.389749 4.662684 2.757271 4.690979 18 H 4.081830 5.934200 5.567942 2.462118 4.772631 19 H 4.460989 5.916139 4.981680 3.469730 5.351688 11 12 13 14 15 11 O 0.000000 12 S 1.689537 0.000000 13 O 2.581498 1.461212 0.000000 14 C 2.728078 1.844034 2.621949 0.000000 15 H 3.117890 2.452906 2.702134 1.109735 0.000000 16 H 3.678953 2.427159 3.015851 1.104714 1.751689 17 C 1.431659 2.713078 3.548385 2.834916 2.973107 18 H 1.993654 3.583179 4.379716 3.926508 4.069728 19 H 2.081855 3.035584 3.460908 2.911619 2.622361 16 17 18 19 16 H 0.000000 17 C 3.925893 0.000000 18 H 5.005540 1.108829 0.000000 19 H 3.999942 1.106742 1.803809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763470 0.6988206 0.5742127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0880876986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779951321376E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 -0.000145314 0.000087522 0.000189881 2 6 -0.000131015 0.000023498 -0.000202734 3 6 -0.000018928 -0.000054564 -0.000304257 4 6 -0.000011218 -0.000044044 -0.000105224 5 6 -0.000035589 0.000017972 0.000279282 6 6 -0.000142342 0.000096020 0.000439864 7 1 -0.000014357 0.000012347 0.000025839 8 1 -0.000015264 0.000006630 -0.000033785 9 1 0.000001785 -0.000002119 0.000039078 10 1 -0.000000052 0.000007034 0.000067978 11 8 -0.000119890 -0.000244468 -0.000594209 12 16 0.000835746 -0.000002809 0.000199649 13 8 -0.000259174 0.000458181 0.000940019 14 6 -0.000005542 -0.000222881 -0.000463039 15 1 -0.000014837 -0.000056624 -0.000059129 16 1 -0.000010565 0.000012402 -0.000070945 17 6 0.000064171 -0.000082257 -0.000290642 18 1 0.000005173 -0.000007503 -0.000024868 19 1 0.000017213 -0.000004338 -0.000032758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940019 RMS 0.000238562 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021717866 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.30066 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962108 -1.076256 -0.211433 2 6 0 -1.685479 -1.559322 0.084117 3 6 0 -0.633032 -0.661830 0.318868 4 6 0 -0.873811 0.726275 0.259358 5 6 0 -2.154835 1.201647 -0.041374 6 6 0 -3.197774 0.301454 -0.275440 7 1 0 -3.777030 -1.775620 -0.394621 8 1 0 -1.509052 -2.632041 0.133117 9 1 0 -2.339727 2.273720 -0.098949 10 1 0 -4.193566 0.672874 -0.511176 11 8 0 1.340623 1.303610 -0.438740 12 16 0 1.950181 -0.270893 -0.467904 13 8 0 3.206412 -0.330506 0.276535 14 6 0 0.737509 -1.139396 0.616220 15 1 0 1.000225 -0.970658 1.681346 16 1 0 0.862395 -2.227097 0.468244 17 6 0 0.287342 1.658413 0.463856 18 1 0 0.066966 2.707392 0.180073 19 1 0 0.667461 1.638372 1.503051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396597 0.000000 3 C 2.424368 1.402942 0.000000 4 C 2.798525 2.431762 1.410089 0.000000 5 C 2.422695 2.803389 2.432736 1.399086 0.000000 6 C 1.399185 2.424624 2.803394 2.422248 1.397446 7 H 1.089387 2.156515 3.410911 3.887910 3.408873 8 H 2.156515 1.088234 2.164173 3.420198 3.891612 9 H 3.409156 3.892784 3.421232 2.161453 1.089422 10 H 2.160044 3.409923 3.892018 3.408423 2.157947 11 O 4.922288 4.198459 2.886562 2.392567 3.519449 12 S 4.984472 3.896511 2.728522 3.081912 4.381947 13 O 6.232567 5.047536 3.853946 4.214891 5.584938 14 C 3.791591 2.516017 1.481510 2.490869 3.778699 15 H 4.392476 3.179728 2.149244 2.900628 4.200128 16 H 4.051323 2.661792 2.169948 3.432265 4.595614 17 C 4.300390 3.793422 2.500328 1.502990 2.535374 18 H 4.862567 4.613580 3.443968 2.194578 2.693085 19 H 4.845868 4.216035 2.895601 2.180417 3.246742 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409413 2.481066 0.000000 9 H 2.158061 4.307019 4.981001 0.000000 10 H 1.088635 2.486405 4.306297 2.483819 0.000000 11 O 4.650594 5.972769 4.892547 3.821197 5.570486 12 S 5.183248 5.922036 4.231139 5.001449 6.215962 13 O 6.458920 7.162909 5.249118 6.138619 7.509123 14 C 4.284572 4.669865 2.740149 4.650829 5.373160 15 H 4.803173 5.270651 3.384328 4.985049 5.872292 16 H 4.840620 4.740530 2.429002 5.552715 5.910316 17 C 3.812339 5.389683 4.663091 2.756237 4.690470 18 H 4.080999 5.933293 5.567367 2.461320 4.771710 19 H 4.459868 5.916925 4.985014 3.466014 5.349662 11 12 13 14 15 11 O 0.000000 12 S 1.688631 0.000000 13 O 2.581303 1.461459 0.000000 14 C 2.728547 1.843962 2.620147 0.000000 15 H 3.127768 2.451808 2.692685 1.109948 0.000000 16 H 3.676576 2.426187 3.021295 1.104801 1.751928 17 C 1.431770 2.712090 3.537211 2.837887 2.983706 18 H 1.993924 3.582814 4.369697 3.929075 4.080789 19 H 2.082250 3.029081 3.439054 2.916740 2.636201 16 17 18 19 16 H 0.000000 17 C 3.927836 0.000000 18 H 5.006488 1.108807 0.000000 19 H 4.006329 1.106716 1.803793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816567 0.6978001 0.5734563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781323922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781159871731E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128693 0.000082110 0.000174398 2 6 -0.000121254 0.000023247 -0.000190699 3 6 -0.000015943 -0.000050005 -0.000282053 4 6 -0.000009001 -0.000040651 -0.000096962 5 6 -0.000026534 0.000015139 0.000264404 6 6 -0.000125615 0.000087649 0.000411442 7 1 -0.000012664 0.000011508 0.000023531 8 1 -0.000014437 0.000006893 -0.000031827 9 1 0.000002539 -0.000002681 0.000037035 10 1 0.000001851 0.000005820 0.000063681 11 8 -0.000107601 -0.000233162 -0.000553576 12 16 0.000773196 -0.000004596 0.000201665 13 8 -0.000271617 0.000434207 0.000866082 14 6 -0.000002598 -0.000209873 -0.000432026 15 1 -0.000014308 -0.000053476 -0.000058020 16 1 -0.000009906 0.000014377 -0.000066334 17 6 0.000061575 -0.000075945 -0.000275419 18 1 0.000004931 -0.000007136 -0.000024063 19 1 0.000016077 -0.000003425 -0.000031259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866082 RMS 0.000222523 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023506611 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.56998 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966163 -1.074089 -0.206800 2 6 0 -1.688096 -1.559035 0.079035 3 6 0 -0.633331 -0.663336 0.311106 4 6 0 -0.873344 0.725025 0.256847 5 6 0 -2.155967 1.202405 -0.034208 6 6 0 -3.201277 0.304034 -0.264170 7 1 0 -3.782730 -1.772210 -0.387343 8 1 0 -1.512309 -2.632079 0.123104 9 1 0 -2.340214 2.274829 -0.087156 10 1 0 -4.198371 0.677058 -0.491675 11 8 0 1.338253 1.299163 -0.450200 12 16 0 1.957149 -0.270943 -0.466685 13 8 0 3.203224 -0.321676 0.295751 14 6 0 0.736803 -1.145007 0.604142 15 1 0 0.997515 -0.987030 1.671629 16 1 0 0.859597 -2.231600 0.446000 17 6 0 0.289094 1.656549 0.456345 18 1 0 0.068437 2.705303 0.172032 19 1 0 0.673064 1.637541 1.494120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.424676 1.403091 0.000000 4 C 2.798513 2.431536 1.409999 0.000000 5 C 2.422527 2.803084 2.432828 1.399188 0.000000 6 C 1.399211 2.424568 2.803764 2.422388 1.397365 7 H 1.089380 2.156488 3.411180 3.887890 3.408724 8 H 2.156354 1.088241 2.164232 3.419987 3.891313 9 H 3.409015 3.892479 3.421239 2.161467 1.089424 10 H 2.160094 3.409883 3.892381 3.408577 2.157935 11 O 4.921339 4.196210 2.884117 2.391801 3.520225 12 S 4.995156 3.904460 2.733041 3.086606 4.390388 13 O 6.235385 5.050053 3.851768 4.208979 5.581453 14 C 3.791387 2.515411 1.481601 2.492028 3.779676 15 H 4.387119 3.174279 2.148362 2.903937 4.200946 16 H 4.049990 2.660404 2.169443 3.432272 4.595282 17 C 4.300331 3.793629 2.500765 1.502930 2.534800 18 H 4.861699 4.612877 3.443769 2.194458 2.692435 19 H 4.846653 4.218488 2.898314 2.180575 3.244771 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409304 2.480876 0.000000 9 H 2.157962 4.306911 4.980702 0.000000 10 H 1.088625 2.486474 4.306190 2.483799 0.000000 11 O 4.651045 5.971746 4.889688 3.822937 5.571620 12 S 5.194320 5.933490 4.237918 5.009224 6.228142 13 O 6.459308 7.167581 5.253953 6.133365 7.510068 14 C 4.285108 4.669325 2.738847 4.652011 5.373702 15 H 4.800418 5.263707 3.376881 4.987333 5.869097 16 H 4.839884 4.738850 2.427052 5.552563 5.909532 17 C 3.811972 5.389614 4.663522 2.755164 4.689935 18 H 4.080122 5.932327 5.566758 2.460506 4.770738 19 H 4.458737 5.917803 4.988506 3.462140 5.347597 11 12 13 14 15 11 O 0.000000 12 S 1.687760 0.000000 13 O 2.581022 1.461707 0.000000 14 C 2.728982 1.843883 2.618437 0.000000 15 H 3.137664 2.450728 2.683448 1.110160 0.000000 16 H 3.674040 2.425240 3.027040 1.104885 1.752181 17 C 1.431881 2.711017 3.525807 2.840951 2.994543 18 H 1.994200 3.582349 4.359449 3.931706 4.092102 19 H 2.082632 3.022571 3.417064 2.922104 2.650500 16 17 18 19 16 H 0.000000 17 C 3.929794 0.000000 18 H 5.007394 1.108787 0.000000 19 H 4.012929 1.106693 1.803775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866865 0.6968422 0.5727584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706020049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782284621123E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 -0.000113492 0.000076365 0.000160928 2 6 -0.000112401 0.000022891 -0.000177605 3 6 -0.000013340 -0.000045771 -0.000260792 4 6 -0.000007367 -0.000037408 -0.000090146 5 6 -0.000018324 0.000012090 0.000247681 6 6 -0.000110194 0.000079373 0.000383047 7 1 -0.000011063 0.000010684 0.000021592 8 1 -0.000013674 0.000007085 -0.000029690 9 1 0.000003215 -0.000003198 0.000034723 10 1 0.000003641 0.000004632 0.000059400 11 8 -0.000094211 -0.000219974 -0.000511052 12 16 0.000713215 -0.000004704 0.000202683 13 8 -0.000280656 0.000407765 0.000792678 14 6 0.000000180 -0.000196955 -0.000402093 15 1 -0.000013835 -0.000050372 -0.000057157 16 1 -0.000009262 0.000016508 -0.000061809 17 6 0.000058164 -0.000069673 -0.000259648 18 1 0.000004624 -0.000006763 -0.000023165 19 1 0.000014781 -0.000002576 -0.000029577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792678 RMS 0.000206575 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025617474 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.83930 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970097 -1.071936 -0.202179 2 6 0 -1.690664 -1.558737 0.073954 3 6 0 -0.633591 -0.664836 0.303355 4 6 0 -0.872795 0.723768 0.254324 5 6 0 -2.156960 1.203131 -0.027000 6 6 0 -3.204612 0.306576 -0.252866 7 1 0 -3.788284 -1.768814 -0.380119 8 1 0 -1.515552 -2.632091 0.113078 9 1 0 -2.340536 2.275892 -0.075292 10 1 0 -4.202949 0.681184 -0.472122 11 8 0 1.336003 1.294676 -0.461591 12 16 0 1.964006 -0.270992 -0.465390 13 8 0 3.199619 -0.312753 0.314884 14 6 0 0.736116 -1.150661 0.591990 15 1 0 0.994804 -1.003640 1.661752 16 1 0 0.856806 -2.236015 0.423490 17 6 0 0.290878 1.654732 0.448725 18 1 0 0.069913 2.703208 0.163705 19 1 0 0.678628 1.636937 1.485096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396486 0.000000 3 C 2.424985 1.403241 0.000000 4 C 2.798504 2.431311 1.409909 0.000000 5 C 2.422356 2.802774 2.432918 1.399290 0.000000 6 C 1.399236 2.424509 2.804134 2.422532 1.397283 7 H 1.089372 2.156461 3.411449 3.887873 3.408573 8 H 2.156193 1.088247 2.164289 3.419777 3.891009 9 H 3.408871 3.892170 3.421245 2.161481 1.089426 10 H 2.160144 3.409842 3.892743 3.408733 2.157923 11 O 4.920432 4.193983 2.881690 2.391079 3.521085 12 S 5.005613 3.912261 2.737443 3.091113 4.398589 13 O 6.237717 5.052266 3.849364 4.202690 5.577431 14 C 3.791163 2.514786 1.481700 2.493210 3.780658 15 H 4.381705 3.168749 2.147487 2.907356 4.201826 16 H 4.048670 2.659038 2.168944 3.432266 4.594938 17 C 4.300274 3.793856 2.501234 1.502871 2.534200 18 H 4.860787 4.612143 3.443566 2.194332 2.691758 19 H 4.847482 4.221042 2.901136 2.180731 3.242712 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409193 2.480685 0.000000 9 H 2.157861 4.306801 4.980399 0.000000 10 H 1.088614 2.486544 4.306082 2.483777 0.000000 11 O 4.651569 5.970756 4.886830 3.824781 5.572833 12 S 5.205128 5.944710 4.244612 5.016760 6.240033 13 O 6.459109 7.171746 5.258602 6.127532 7.510346 14 C 4.285634 4.668758 2.737517 4.653205 5.374230 15 H 4.797658 5.256677 3.369292 4.989704 5.865891 16 H 4.839147 4.737185 2.425142 5.552394 5.908746 17 C 3.811588 5.389546 4.663978 2.754047 4.689375 18 H 4.079202 5.931308 5.566119 2.459672 4.769718 19 H 4.457569 5.918738 4.992139 3.458096 5.345461 11 12 13 14 15 11 O 0.000000 12 S 1.686926 0.000000 13 O 2.580660 1.461955 0.000000 14 C 2.729390 1.843796 2.616816 0.000000 15 H 3.147579 2.449665 2.674432 1.110372 0.000000 16 H 3.671345 2.424317 3.033069 1.104967 1.752451 17 C 1.431992 2.709866 3.514212 2.844115 3.005642 18 H 1.994478 3.581790 4.349016 3.934408 4.103692 19 H 2.082996 3.016088 3.395009 2.927737 2.665299 16 17 18 19 16 H 0.000000 17 C 3.931770 0.000000 18 H 5.008254 1.108767 0.000000 19 H 4.019764 1.106675 1.803758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914349 0.6959426 0.5721138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651342295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783325747342E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-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 -0.000099459 0.000070374 0.000148958 2 6 -0.000104213 0.000022457 -0.000163728 3 6 -0.000011063 -0.000041818 -0.000240203 4 6 -0.000006310 -0.000034229 -0.000084350 5 6 -0.000010944 0.000008949 0.000229611 6 6 -0.000095951 0.000071229 0.000354620 7 1 -0.000009534 0.000009867 0.000019929 8 1 -0.000012955 0.000007213 -0.000027418 9 1 0.000003806 -0.000003662 0.000032206 10 1 0.000005324 0.000003479 0.000055119 11 8 -0.000080336 -0.000205299 -0.000467479 12 16 0.000655485 -0.000003626 0.000202701 13 8 -0.000286400 0.000379242 0.000719985 14 6 0.000002814 -0.000184033 -0.000372909 15 1 -0.000013411 -0.000047283 -0.000056515 16 1 -0.000008628 0.000018800 -0.000057313 17 6 0.000054122 -0.000063475 -0.000243307 18 1 0.000004270 -0.000006386 -0.000022159 19 1 0.000013381 -0.000001800 -0.000027749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719985 RMS 0.000190742 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028131768 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.10863 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973923 -1.069802 -0.197533 2 6 0 -1.693192 -1.558432 0.068896 3 6 0 -0.633818 -0.666333 0.295601 4 6 0 -0.872167 0.722502 0.251761 5 6 0 -2.157818 1.203819 -0.019782 6 6 0 -3.207787 0.309075 -0.241528 7 1 0 -3.793715 -1.765440 -0.372872 8 1 0 -1.518796 -2.632077 0.103084 9 1 0 -2.340691 2.276901 -0.063413 10 1 0 -4.207306 0.685244 -0.452516 11 8 0 1.333898 1.290177 -0.472878 12 16 0 1.970760 -0.271029 -0.464019 13 8 0 3.195603 -0.303769 0.333932 14 6 0 0.735447 -1.156361 0.579733 15 1 0 0.992089 -1.020518 1.651682 16 1 0 0.854021 -2.240333 0.400654 17 6 0 0.292682 1.652966 0.440995 18 1 0 0.071378 2.701111 0.155089 19 1 0 0.684108 1.636564 1.475992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396430 0.000000 3 C 2.425296 1.403392 0.000000 4 C 2.798499 2.431086 1.409821 0.000000 5 C 2.422184 2.802458 2.433005 1.399393 0.000000 6 C 1.399260 2.424447 2.804505 2.422679 1.397201 7 H 1.089364 2.156434 3.411721 3.887861 3.408420 8 H 2.156031 1.088254 2.164347 3.419566 3.890700 9 H 3.408723 3.891856 3.421248 2.161494 1.089428 10 H 2.160194 3.409798 3.893104 3.408892 2.157911 11 O 4.919617 4.191821 2.879305 2.390414 3.522049 12 S 5.015870 3.919943 2.741736 3.095429 4.406550 13 O 6.239577 5.054181 3.846737 4.196038 5.572886 14 C 3.790919 2.514141 1.481805 2.494416 3.781646 15 H 4.376217 3.163115 2.146619 2.910901 4.202782 16 H 4.047361 2.657696 2.168451 3.432242 4.594576 17 C 4.300220 3.794105 2.501737 1.502813 2.533575 18 H 4.859834 4.611382 3.443360 2.194201 2.691055 19 H 4.848329 4.223680 2.904064 2.180882 3.240548 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409080 2.480494 0.000000 9 H 2.157758 4.306689 4.980091 0.000000 10 H 1.088603 2.486615 4.305973 2.483752 0.000000 11 O 4.652202 5.969858 4.884022 3.826734 5.574163 12 S 5.215685 5.955732 4.251253 5.024047 6.251647 13 O 6.458339 7.175418 5.263066 6.121136 7.509974 14 C 4.286148 4.668163 2.736155 4.654412 5.374743 15 H 4.794895 5.249538 3.361521 4.992189 5.862677 16 H 4.838406 4.735538 2.423277 5.552203 5.907956 17 C 3.811190 5.389483 4.664465 2.752886 4.688789 18 H 4.078243 5.930242 5.565452 2.458816 4.768652 19 H 4.456338 5.919698 4.995894 3.453869 5.343228 11 12 13 14 15 11 O 0.000000 12 S 1.686130 0.000000 13 O 2.580223 1.462204 0.000000 14 C 2.729776 1.843700 2.615282 0.000000 15 H 3.157514 2.448617 2.665646 1.110582 0.000000 16 H 3.668493 2.423412 3.039365 1.105046 1.752736 17 C 1.432099 2.708644 3.502460 2.847386 3.017026 18 H 1.994752 3.581140 4.338442 3.937182 4.115583 19 H 2.083340 3.009657 3.372952 2.933658 2.680635 16 17 18 19 16 H 0.000000 17 C 3.933765 0.000000 18 H 5.009063 1.108750 0.000000 19 H 4.026855 1.106663 1.803742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958986 0.6950976 0.5715177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614145784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000130 -0.000157 -0.000253 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784283538146E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086346 0.000064179 0.000138020 2 6 -0.000096567 0.000021954 -0.000149335 3 6 -0.000009073 -0.000038045 -0.000220120 4 6 -0.000005790 -0.000031098 -0.000079173 5 6 -0.000004412 0.000005798 0.000210602 6 6 -0.000082754 0.000063329 0.000326161 7 1 -0.000008063 0.000009055 0.000018463 8 1 -0.000012260 0.000007278 -0.000025048 9 1 0.000004306 -0.000004067 0.000029537 10 1 0.000006896 0.000002367 0.000050844 11 8 -0.000066480 -0.000189578 -0.000423609 12 16 0.000599822 -0.000001739 0.000201811 13 8 -0.000289030 0.000349060 0.000648120 14 6 0.000005368 -0.000171100 -0.000344183 15 1 -0.000013022 -0.000044164 -0.000056068 16 1 -0.000008013 0.000021252 -0.000052799 17 6 0.000049595 -0.000057368 -0.000226381 18 1 0.000003889 -0.000006009 -0.000021038 19 1 0.000011935 -0.000001104 -0.000025803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648120 RMS 0.000175063 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031153702 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.37795 # 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 -2.977654 -1.067692 -0.192830 2 6 0 -1.695689 -1.558122 0.063884 3 6 0 -0.634012 -0.667827 0.287832 4 6 0 -0.871462 0.721225 0.249134 5 6 0 -2.158542 1.204464 -0.012584 6 6 0 -3.210808 0.311525 -0.230157 7 1 0 -3.799040 -1.762094 -0.365537 8 1 0 -1.522049 -2.632042 0.093162 9 1 0 -2.340679 2.277853 -0.051568 10 1 0 -4.211450 0.689233 -0.432857 11 8 0 1.331958 1.285686 -0.484032 12 16 0 1.977419 -0.271040 -0.462572 13 8 0 3.191180 -0.294756 0.352895 14 6 0 0.734796 -1.162107 0.567344 15 1 0 0.989365 -1.037694 1.641390 16 1 0 0.851242 -2.244546 0.377440 17 6 0 0.294496 1.651255 0.433158 18 1 0 0.072818 2.699014 0.146186 19 1 0 0.689467 1.636427 1.466823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396373 0.000000 3 C 2.425610 1.403544 0.000000 4 C 2.798500 2.430862 1.409732 0.000000 5 C 2.422008 2.802135 2.433087 1.399497 0.000000 6 C 1.399283 2.424382 2.804875 2.422832 1.397119 7 H 1.089357 2.156408 3.411996 3.887854 3.408266 8 H 2.155869 1.088261 2.164404 3.419355 3.890384 9 H 3.408572 3.891536 3.421248 2.161507 1.089431 10 H 2.160243 3.409753 3.893465 3.409055 2.157898 11 O 4.918937 4.189762 2.876982 2.389813 3.523130 12 S 5.025949 3.927525 2.745928 3.099554 4.414269 13 O 6.240974 5.055800 3.843893 4.189038 5.567832 14 C 3.790655 2.513475 1.481916 2.495648 3.782642 15 H 4.370641 3.157354 2.145757 2.914592 4.203834 16 H 4.046065 2.656380 2.167961 3.432196 4.594191 17 C 4.300174 3.794378 2.502277 1.502757 2.532924 18 H 4.858846 4.610597 3.443152 2.194063 2.690326 19 H 4.849174 4.226388 2.907096 2.181023 3.238270 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408964 2.480303 0.000000 9 H 2.157653 4.306573 4.979777 0.000000 10 H 1.088593 2.486688 4.305862 2.483723 0.000000 11 O 4.652974 5.969099 4.881301 3.828796 5.575638 12 S 5.226002 5.966585 4.257869 5.031078 6.262995 13 O 6.457010 7.178608 5.267342 6.114194 7.508966 14 C 4.286653 4.667539 2.734759 4.655634 5.375241 15 H 4.792133 5.242265 3.353529 4.994812 5.859459 16 H 4.837657 4.733910 2.421462 5.551982 5.907156 17 C 3.810777 5.389425 4.664983 2.751678 4.688179 18 H 4.077247 5.929135 5.564762 2.457936 4.767543 19 H 4.455026 5.920658 4.999758 3.449453 5.340876 11 12 13 14 15 11 O 0.000000 12 S 1.685371 0.000000 13 O 2.579720 1.462452 0.000000 14 C 2.730145 1.843595 2.613831 0.000000 15 H 3.167473 2.447583 2.657097 1.110792 0.000000 16 H 3.665483 2.422524 3.045914 1.105123 1.753038 17 C 1.432202 2.707356 3.490584 2.850768 3.028715 18 H 1.995019 3.580406 4.327767 3.940031 4.127793 19 H 2.083663 3.003300 3.350951 2.939883 2.696541 16 17 18 19 16 H 0.000000 17 C 3.935777 0.000000 18 H 5.009811 1.108735 0.000000 19 H 4.034214 1.106656 1.803727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000732 0.6943041 0.5709666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591742777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785158452354E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074002 0.000057867 0.000127735 2 6 -0.000089310 0.000021403 -0.000134648 3 6 -0.000007324 -0.000034449 -0.000200369 4 6 -0.000005763 -0.000027963 -0.000074291 5 6 0.000001293 0.000002728 0.000191020 6 6 -0.000070538 0.000055697 0.000297696 7 1 -0.000006629 0.000008254 0.000017117 8 1 -0.000011577 0.000007292 -0.000022627 9 1 0.000004715 -0.000004412 0.000026792 10 1 0.000008363 0.000001303 0.000046570 11 8 -0.000053079 -0.000173123 -0.000380013 12 16 0.000546069 0.000000505 0.000199973 13 8 -0.000288671 0.000317680 0.000577285 14 6 0.000007809 -0.000158114 -0.000315690 15 1 -0.000012664 -0.000040997 -0.000055804 16 1 -0.000007409 0.000023865 -0.000048217 17 6 0.000044750 -0.000051401 -0.000208948 18 1 0.000003492 -0.000005640 -0.000019798 19 1 0.000010474 -0.000000496 -0.000023781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577285 RMS 0.000159586 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034827769 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.64727 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981297 -1.065611 -0.188041 2 6 0 -1.698161 -1.557811 0.058937 3 6 0 -0.634177 -0.669318 0.280039 4 6 0 -0.870682 0.719937 0.246427 5 6 0 -2.159134 1.205063 -0.005429 6 6 0 -3.213680 0.313921 -0.218754 7 1 0 -3.804271 -1.758784 -0.358060 8 1 0 -1.525318 -2.631988 0.083352 9 1 0 -2.340499 2.278745 -0.039800 10 1 0 -4.215385 0.693143 -0.413150 11 8 0 1.330199 1.281225 -0.495032 12 16 0 1.983986 -0.271015 -0.461048 13 8 0 3.186353 -0.285744 0.371771 14 6 0 0.734161 -1.167901 0.554799 15 1 0 0.986632 -1.055192 1.630845 16 1 0 0.848468 -2.248641 0.353801 17 6 0 0.296310 1.649603 0.425215 18 1 0 0.074223 2.696920 0.136997 19 1 0 0.694678 1.636527 1.457599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425927 1.403698 0.000000 4 C 2.798507 2.430639 1.409643 0.000000 5 C 2.421831 2.801805 2.433165 1.399603 0.000000 6 C 1.399305 2.424313 2.805244 2.422991 1.397036 7 H 1.089349 2.156381 3.412273 3.887854 3.408111 8 H 2.155705 1.088268 2.164462 3.419144 3.890060 9 H 3.408418 3.891209 3.421243 2.161521 1.089434 10 H 2.160293 3.409704 3.893824 3.409223 2.157886 11 O 4.918423 4.187836 2.874740 2.389285 3.524337 12 S 5.035867 3.935026 2.750024 3.103488 4.421746 13 O 6.241914 5.057123 3.840832 4.181703 5.562285 14 C 3.790369 2.512786 1.482034 2.496907 3.783645 15 H 4.364965 3.151449 2.144900 2.918443 4.204996 16 H 4.044781 2.655091 2.167473 3.432122 4.593777 17 C 4.300137 3.794677 2.502853 1.502702 2.532247 18 H 4.857828 4.609791 3.442942 2.193919 2.689573 19 H 4.849997 4.229152 2.910227 2.181153 3.235870 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408844 2.480112 0.000000 9 H 2.157545 4.306455 4.979456 0.000000 10 H 1.088582 2.486764 4.305749 2.483691 0.000000 11 O 4.653907 5.968518 4.878704 3.830967 5.577280 12 S 5.236086 5.977289 4.264479 5.037847 6.274082 13 O 6.455134 7.181318 5.271423 6.106725 7.507333 14 C 4.287147 4.666885 2.733324 4.656871 5.375725 15 H 4.789375 5.234839 3.345283 4.997599 5.856243 16 H 4.836900 4.732303 2.419702 5.551726 5.906346 17 C 3.810351 5.389378 4.665536 2.750422 4.687544 18 H 4.076218 5.927993 5.564052 2.457033 4.766395 19 H 4.453618 5.921596 5.003715 3.444844 5.338389 11 12 13 14 15 11 O 0.000000 12 S 1.684649 0.000000 13 O 2.579157 1.462700 0.000000 14 C 2.730500 1.843479 2.612460 0.000000 15 H 3.177458 2.446562 2.648791 1.111000 0.000000 16 H 3.662314 2.421649 3.052703 1.105199 1.753355 17 C 1.432300 2.706009 3.478617 2.854266 3.040724 18 H 1.995276 3.579594 4.317031 3.942958 4.140340 19 H 2.083962 2.997039 3.329053 2.946426 2.713043 16 17 18 19 16 H 0.000000 17 C 3.937802 0.000000 18 H 5.010492 1.108722 0.000000 19 H 4.041851 1.106655 1.803715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039529 0.6935600 0.5704571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581887065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 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) = -0.785951157649E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062323 0.000051517 0.000117796 2 6 -0.000082335 0.000020828 -0.000119913 3 6 -0.000005765 -0.000031003 -0.000180862 4 6 -0.000006193 -0.000024822 -0.000069483 5 6 0.000006186 -0.000000190 0.000171225 6 6 -0.000059225 0.000048388 0.000269272 7 1 -0.000005227 0.000007468 0.000015841 8 1 -0.000010894 0.000007253 -0.000020196 9 1 0.000005032 -0.000004697 0.000024016 10 1 0.000009721 0.000000294 0.000042297 11 8 -0.000040479 -0.000156294 -0.000337199 12 16 0.000494064 0.000002804 0.000197191 13 8 -0.000285414 0.000285553 0.000507677 14 6 0.000010149 -0.000145091 -0.000287221 15 1 -0.000012331 -0.000037761 -0.000055696 16 1 -0.000006822 0.000026625 -0.000043535 17 6 0.000039728 -0.000045614 -0.000191059 18 1 0.000003094 -0.000005280 -0.000018442 19 1 0.000009035 0.000000023 -0.000021710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507677 RMS 0.000144362 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039335256 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.91660 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984857 -1.063566 -0.183144 2 6 0 -1.700610 -1.557499 0.054075 3 6 0 -0.634313 -0.670804 0.272217 4 6 0 -0.869830 0.718638 0.243625 5 6 0 -2.159596 1.205615 0.001661 6 6 0 -3.216407 0.316259 -0.207323 7 1 0 -3.809415 -1.755517 -0.350396 8 1 0 -1.528607 -2.631918 0.073685 9 1 0 -2.340154 2.279573 -0.028147 10 1 0 -4.219114 0.696968 -0.393404 11 8 0 1.328634 1.276813 -0.505860 12 16 0 1.990467 -0.270947 -0.459447 13 8 0 3.181126 -0.276762 0.390559 14 6 0 0.733541 -1.173740 0.542076 15 1 0 0.983890 -1.073034 1.620021 16 1 0 0.845699 -2.252604 0.329697 17 6 0 0.298116 1.648014 0.417170 18 1 0 0.075581 2.694832 0.127528 19 1 0 0.699714 1.636867 1.448331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396257 0.000000 3 C 2.426247 1.403853 0.000000 4 C 2.798521 2.430417 1.409552 0.000000 5 C 2.421650 2.801467 2.433236 1.399710 0.000000 6 C 1.399327 2.424240 2.805612 2.423156 1.396953 7 H 1.089342 2.156355 3.412554 3.887861 3.407954 8 H 2.155540 1.088276 2.164519 3.418932 3.889729 9 H 3.408260 3.890874 3.421233 2.161534 1.089438 10 H 2.160342 3.409651 3.894182 3.409396 2.157873 11 O 4.918102 4.186069 2.872591 2.388835 3.525677 12 S 5.045636 3.942458 2.754031 3.107232 4.428982 13 O 6.242399 5.058148 3.837558 4.174046 5.556257 14 C 3.790062 2.512073 1.482158 2.498193 3.784656 15 H 4.359179 3.145383 2.144048 2.922470 4.206285 16 H 4.043511 2.653833 2.166986 3.432015 4.593330 17 C 4.300111 3.795005 2.503468 1.502650 2.531544 18 H 4.856784 4.608967 3.442731 2.193769 2.688796 19 H 4.850785 4.231960 2.913455 2.181268 3.233340 6 7 8 9 10 6 C 0.000000 7 H 2.159719 0.000000 8 H 3.408721 2.479921 0.000000 9 H 2.157434 4.306335 4.979128 0.000000 10 H 1.088572 2.486842 4.305634 2.483655 0.000000 11 O 4.655017 5.968144 4.876256 3.833242 5.579102 12 S 5.245942 5.987861 4.271101 5.044348 6.284912 13 O 6.452718 7.183551 5.275297 6.098746 7.505086 14 C 4.287631 4.666200 2.731847 4.658125 5.376194 15 H 4.786628 5.227246 3.336752 5.000569 5.853036 16 H 4.836130 4.730720 2.418005 5.551427 5.905521 17 C 3.809913 5.389341 4.666124 2.749117 4.686885 18 H 4.075159 5.926822 5.563325 2.456105 4.765211 19 H 4.452101 5.922494 5.007753 3.440038 5.335754 11 12 13 14 15 11 O 0.000000 12 S 1.683964 0.000000 13 O 2.578543 1.462947 0.000000 14 C 2.730845 1.843352 2.611168 0.000000 15 H 3.187475 2.445553 2.640734 1.111207 0.000000 16 H 3.658984 2.420787 3.059719 1.105275 1.753688 17 C 1.432390 2.704610 3.466585 2.857882 3.053070 18 H 1.995520 3.578711 4.306270 3.945961 4.153236 19 H 2.084236 2.990888 3.307304 2.953295 2.730164 16 17 18 19 16 H 0.000000 17 C 3.939837 0.000000 18 H 5.011096 1.108712 0.000000 19 H 4.049771 1.106661 1.803705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075317 0.6928635 0.5699870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582728678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 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) = -0.786662551230E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051232 0.000045202 0.000107945 2 6 -0.000075564 0.000020243 -0.000105342 3 6 -0.000004371 -0.000027711 -0.000161545 4 6 -0.000007031 -0.000021660 -0.000064557 5 6 0.000010298 -0.000002910 0.000151513 6 6 -0.000048778 0.000041449 0.000240969 7 1 -0.000003855 0.000006702 0.000014592 8 1 -0.000010203 0.000007171 -0.000017784 9 1 0.000005258 -0.000004923 0.000021251 10 1 0.000010964 -0.000000654 0.000038040 11 8 -0.000028941 -0.000139401 -0.000295566 12 16 0.000443759 0.000004879 0.000193522 13 8 -0.000279423 0.000253122 0.000439463 14 6 0.000012401 -0.000132056 -0.000258656 15 1 -0.000012020 -0.000034439 -0.000055724 16 1 -0.000006251 0.000029520 -0.000038722 17 6 0.000034640 -0.000040048 -0.000172801 18 1 0.000002706 -0.000004935 -0.000016976 19 1 0.000007643 0.000000450 -0.000019620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443759 RMS 0.000129454 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044949992 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.18592 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988337 -1.061559 -0.178121 2 6 0 -1.703040 -1.557190 0.049314 3 6 0 -0.634422 -0.672286 0.264361 4 6 0 -0.868910 0.717331 0.240717 5 6 0 -2.159931 1.206117 0.008669 6 6 0 -3.218989 0.318534 -0.195869 7 1 0 -3.814475 -1.752299 -0.342510 8 1 0 -1.531917 -2.631834 0.064195 9 1 0 -2.339647 2.280336 -0.016640 10 1 0 -4.222639 0.700703 -0.373628 11 8 0 1.327272 1.272464 -0.516502 12 16 0 1.996864 -0.270828 -0.457769 13 8 0 3.175503 -0.267835 0.409256 14 6 0 0.732937 -1.179621 0.529158 15 1 0 0.981139 -1.091236 1.608891 16 1 0 0.842934 -2.256419 0.305092 17 6 0 0.299908 1.646492 0.409026 18 1 0 0.076884 2.692754 0.117783 19 1 0 0.704559 1.637449 1.439027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.426570 1.404011 0.000000 4 C 2.798544 2.430196 1.409460 0.000000 5 C 2.421468 2.801120 2.433301 1.399820 0.000000 6 C 1.399348 2.424161 2.805979 2.423328 1.396869 7 H 1.089335 2.156329 3.412838 3.887877 3.407796 8 H 2.155374 1.088284 2.164577 3.418719 3.889390 9 H 3.408099 3.890531 3.421218 2.161548 1.089442 10 H 2.160392 3.409595 3.894538 3.409574 2.157859 11 O 4.917993 4.184481 2.870547 2.388466 3.527151 12 S 5.055264 3.949829 2.757953 3.110787 4.435975 13 O 6.242430 5.058871 3.834071 4.166081 5.549762 14 C 3.789732 2.511333 1.482288 2.499507 3.785676 15 H 4.353278 3.139141 2.143202 2.926686 4.207715 16 H 4.042255 2.652608 2.166499 3.431871 4.592845 17 C 4.300098 3.795362 2.504122 1.502599 2.530815 18 H 4.855719 4.608128 3.442518 2.193613 2.687998 19 H 4.851525 4.234803 2.916776 2.181369 3.230677 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408594 2.479730 0.000000 9 H 2.157320 4.306212 4.978792 0.000000 10 H 1.088561 2.486923 4.305517 2.483614 0.000000 11 O 4.656315 5.968001 4.873983 3.835618 5.581114 12 S 5.255574 5.998309 4.277743 5.050580 6.295488 13 O 6.449769 7.185303 5.278954 6.090274 7.502231 14 C 4.288106 4.665483 2.730326 4.659396 5.376651 15 H 4.783898 5.219472 3.327909 5.003745 5.849848 16 H 4.835345 4.729164 2.416379 5.551079 5.904681 17 C 3.809463 5.389317 4.666750 2.747764 4.686203 18 H 4.074073 5.925626 5.562584 2.455154 4.763995 19 H 4.450466 5.923339 5.011862 3.435034 5.332963 11 12 13 14 15 11 O 0.000000 12 S 1.683316 0.000000 13 O 2.577888 1.463192 0.000000 14 C 2.731182 1.843214 2.609953 0.000000 15 H 3.197527 2.444555 2.632935 1.111413 0.000000 16 H 3.655491 2.419934 3.066951 1.105350 1.754036 17 C 1.432472 2.703166 3.454517 2.861618 3.065763 18 H 1.995749 3.577764 4.295519 3.949041 4.166492 19 H 2.084486 2.984863 3.285742 2.960498 2.747921 16 17 18 19 16 H 0.000000 17 C 3.941876 0.000000 18 H 5.011609 1.108705 0.000000 19 H 4.057975 1.106673 1.803699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4108030 0.6922135 0.5695543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592792151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 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) = -0.787293770173E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=5.51D-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 -0.000040673 0.000038981 0.000097990 2 6 -0.000068972 0.000019659 -0.000091124 3 6 -0.000003109 -0.000024552 -0.000142388 4 6 -0.000008214 -0.000018500 -0.000059378 5 6 0.000013639 -0.000005397 0.000132133 6 6 -0.000039157 0.000034931 0.000212892 7 1 -0.000002509 0.000005961 0.000013331 8 1 -0.000009504 0.000007049 -0.000015428 9 1 0.000005398 -0.000005093 0.000018529 10 1 0.000012090 -0.000001536 0.000033812 11 8 -0.000018645 -0.000122715 -0.000255438 12 16 0.000395129 0.000006515 0.000188992 13 8 -0.000270840 0.000220806 0.000372831 14 6 0.000014559 -0.000119052 -0.000229908 15 1 -0.000011728 -0.000031018 -0.000055871 16 1 -0.000005699 0.000032535 -0.000033759 17 6 0.000029579 -0.000034750 -0.000154265 18 1 0.000002338 -0.000004609 -0.000015412 19 1 0.000006319 0.000000785 -0.000017539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395129 RMS 0.000114931 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 21 Maximum DWI gradient std dev = 0.052061099 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.45524 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991738 -1.059597 -0.172957 2 6 0 -1.705450 -1.556885 0.044669 3 6 0 -0.634505 -0.673759 0.256472 4 6 0 -0.867924 0.716015 0.237698 5 6 0 -2.160142 1.206570 0.015580 6 6 0 -3.221428 0.320744 -0.184397 7 1 0 -3.819452 -1.749139 -0.334374 8 1 0 -1.535246 -2.631738 0.054907 9 1 0 -2.338981 2.281035 -0.005305 10 1 0 -4.225959 0.704344 -0.353834 11 8 0 1.326118 1.268192 -0.526949 12 16 0 2.003177 -0.270654 -0.456012 13 8 0 3.169486 -0.258989 0.427860 14 6 0 0.732349 -1.185540 0.516031 15 1 0 0.978382 -1.109811 1.597431 16 1 0 0.840174 -2.260067 0.279960 17 6 0 0.301680 1.645040 0.400789 18 1 0 0.078123 2.690689 0.107770 19 1 0 0.709198 1.638275 1.429697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396135 0.000000 3 C 2.426897 1.404171 0.000000 4 C 2.798575 2.429977 1.409365 0.000000 5 C 2.421283 2.800763 2.433359 1.399932 0.000000 6 C 1.399368 2.424078 2.806345 2.423507 1.396784 7 H 1.089327 2.156302 3.413126 3.887900 3.407637 8 H 2.155207 1.088293 2.164634 3.418506 3.889042 9 H 3.407935 3.890179 3.421195 2.161562 1.089447 10 H 2.160441 3.409535 3.894892 3.409758 2.157846 11 O 4.918109 4.183087 2.868618 2.388180 3.528760 12 S 5.064753 3.957144 2.761792 3.114156 4.442726 13 O 6.242005 5.059285 3.830372 4.157820 5.542812 14 C 3.789379 2.510567 1.482424 2.500851 3.786707 15 H 4.347258 3.132714 2.142362 2.931102 4.209300 16 H 4.041016 2.651420 2.166011 3.431683 4.592316 17 C 4.300099 3.795750 2.504816 1.502551 2.530062 18 H 4.854637 4.607277 3.442305 2.193450 2.687181 19 H 4.852210 4.237673 2.920188 2.181453 3.227880 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408464 2.479540 0.000000 9 H 2.157203 4.306087 4.978449 0.000000 10 H 1.088550 2.487007 4.305397 2.483569 0.000000 11 O 4.657807 5.968104 4.871900 3.838088 5.583319 12 S 5.264980 6.008637 4.284413 5.056540 6.305807 13 O 6.446295 7.186570 5.282379 6.081329 7.498777 14 C 4.288571 4.664732 2.728756 4.660687 5.377095 15 H 4.781193 5.211509 3.318730 5.007145 5.846688 16 H 4.834545 4.727639 2.414831 5.550677 5.903824 17 C 3.809001 5.389308 4.667415 2.746360 4.685497 18 H 4.072964 5.924412 5.561832 2.454180 4.762748 19 H 4.448708 5.924119 5.016033 3.429835 5.330008 11 12 13 14 15 11 O 0.000000 12 S 1.682702 0.000000 13 O 2.577197 1.463435 0.000000 14 C 2.731514 1.843065 2.608813 0.000000 15 H 3.207618 2.443567 2.625401 1.111617 0.000000 16 H 3.651830 2.419090 3.074391 1.105425 1.754400 17 C 1.432545 2.701681 3.442436 2.865474 3.078812 18 H 1.995960 3.576762 4.284807 3.952194 4.180114 19 H 2.084710 2.978974 3.264399 2.968038 2.766328 16 17 18 19 16 H 0.000000 17 C 3.943912 0.000000 18 H 5.012021 1.108701 0.000000 19 H 4.066463 1.106693 1.803696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137602 0.6916092 0.5691577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610942712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 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) = -0.787846193398E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 -0.000030640 0.000032930 0.000087793 2 6 -0.000062517 0.000019088 -0.000077420 3 6 -0.000001961 -0.000021547 -0.000123410 4 6 -0.000009697 -0.000015342 -0.000053868 5 6 0.000016259 -0.000007626 0.000113297 6 6 -0.000030349 0.000028850 0.000185151 7 1 -0.000001196 0.000005253 0.000012038 8 1 -0.000008794 0.000006895 -0.000013154 9 1 0.000005453 -0.000005210 0.000015886 10 1 0.000013096 -0.000002348 0.000029631 11 8 -0.000009717 -0.000106469 -0.000217053 12 16 0.000348201 0.000007554 0.000183644 13 8 -0.000259841 0.000188986 0.000307963 14 6 0.000016618 -0.000106135 -0.000200935 15 1 -0.000011455 -0.000027491 -0.000056119 16 1 -0.000005164 0.000035650 -0.000028632 17 6 0.000024628 -0.000029755 -0.000135559 18 1 0.000001998 -0.000004308 -0.000013762 19 1 0.000005077 0.000001026 -0.000015489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348201 RMS 0.000100875 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061251699 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.72457 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995057 -1.057683 -0.167643 2 6 0 -1.707838 -1.556586 0.040154 3 6 0 -0.634562 -0.675223 0.248551 4 6 0 -0.866875 0.714694 0.234565 5 6 0 -2.160231 1.206972 0.022382 6 6 0 -3.223723 0.322886 -0.172914 7 1 0 -3.824341 -1.746041 -0.325970 8 1 0 -1.538590 -2.631632 0.045844 9 1 0 -2.338161 2.281670 0.005837 10 1 0 -4.229075 0.707886 -0.334037 11 8 0 1.325175 1.264010 -0.537196 12 16 0 2.009407 -0.270421 -0.454178 13 8 0 3.163079 -0.250244 0.446367 14 6 0 0.731778 -1.191492 0.502684 15 1 0 0.975623 -1.128768 1.585619 16 1 0 0.837419 -2.263530 0.254279 17 6 0 0.303427 1.643664 0.392461 18 1 0 0.079294 2.688640 0.097495 19 1 0 0.713622 1.639347 1.420346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427227 1.404333 0.000000 4 C 2.798616 2.429759 1.409268 0.000000 5 C 2.421096 2.800398 2.433409 1.400047 0.000000 6 C 1.399388 2.423989 2.806708 2.423693 1.396698 7 H 1.089320 2.156276 3.413417 3.887934 3.407477 8 H 2.155038 1.088302 2.164693 3.418292 3.888685 9 H 3.407768 3.889819 3.421166 2.161577 1.089453 10 H 2.160491 3.409470 3.895244 3.409948 2.157831 11 O 4.918458 4.181897 2.866808 2.387979 3.530501 12 S 5.074105 3.964403 2.765549 3.117341 4.449234 13 O 6.241121 5.059384 3.826462 4.149276 5.535420 14 C 3.789002 2.509772 1.482566 2.502224 3.787748 15 H 4.341115 3.126092 2.141530 2.935728 4.211054 16 H 4.039796 2.650274 2.165520 3.431446 4.591739 17 C 4.300115 3.796170 2.505548 1.502505 2.529283 18 H 4.853541 4.606416 3.442090 2.193281 2.686346 19 H 4.852832 4.240564 2.923686 2.181520 3.224947 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408329 2.479350 0.000000 9 H 2.157083 4.305959 4.978097 0.000000 10 H 1.088539 2.487093 4.305276 2.483519 0.000000 11 O 4.659495 5.968462 4.870022 3.840645 5.585718 12 S 5.274161 6.018846 4.291110 5.062226 6.315867 13 O 6.442300 7.187346 5.285557 6.071927 7.494730 14 C 4.289028 4.663948 2.727137 4.661999 5.377527 15 H 4.778519 5.203350 3.309195 5.010785 5.843565 16 H 4.833727 4.726150 2.413372 5.550214 5.902947 17 C 3.808529 5.389315 4.668118 2.744908 4.684769 18 H 4.071834 5.923182 5.561071 2.453185 4.761476 19 H 4.446823 5.924828 5.020257 3.424441 5.326888 11 12 13 14 15 11 O 0.000000 12 S 1.682124 0.000000 13 O 2.576480 1.463676 0.000000 14 C 2.731842 1.842904 2.607747 0.000000 15 H 3.217750 2.442589 2.618141 1.111820 0.000000 16 H 3.647996 2.418254 3.082030 1.105500 1.754780 17 C 1.432609 2.700164 3.430364 2.869449 3.092224 18 H 1.996152 3.575712 4.274164 3.955418 4.194106 19 H 2.084909 2.973232 3.243305 2.975917 2.785394 16 17 18 19 16 H 0.000000 17 C 3.945935 0.000000 18 H 5.012317 1.108700 0.000000 19 H 4.075228 1.106719 1.803698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163974 0.6910502 0.5687962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636351505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 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) = -0.788321438413E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-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 -0.000021139 0.000027113 0.000077274 2 6 -0.000056193 0.000018539 -0.000064370 3 6 -0.000000914 -0.000018713 -0.000104655 4 6 -0.000011429 -0.000012200 -0.000047993 5 6 0.000018196 -0.000009582 0.000095182 6 6 -0.000022338 0.000023220 0.000157866 7 1 0.000000080 0.000004582 0.000010694 8 1 -0.000008075 0.000006717 -0.000010985 9 1 0.000005431 -0.000005279 0.000013346 10 1 0.000013979 -0.000003088 0.000025516 11 8 -0.000002220 -0.000090852 -0.000180593 12 16 0.000303024 0.000007892 0.000177525 13 8 -0.000246597 0.000158001 0.000245041 14 6 0.000018573 -0.000093376 -0.000171743 15 1 -0.000011200 -0.000023854 -0.000056453 16 1 -0.000004651 0.000038842 -0.000023333 17 6 0.000019853 -0.000025101 -0.000116793 18 1 0.000001691 -0.000004034 -0.000012038 19 1 0.000003927 0.000001174 -0.000013490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303024 RMS 0.000087381 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073425047 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.99389 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998291 -1.055820 -0.162173 2 6 0 -1.710202 -1.556293 0.035778 3 6 0 -0.634593 -0.676675 0.240600 4 6 0 -0.865766 0.713371 0.231315 5 6 0 -2.160202 1.207325 0.029067 6 6 0 -3.225876 0.324958 -0.161427 7 1 0 -3.829139 -1.743013 -0.317285 8 1 0 -1.541945 -2.631519 0.037029 9 1 0 -2.337192 2.282242 0.016770 10 1 0 -4.231986 0.711326 -0.314251 11 8 0 1.324444 1.259925 -0.547237 12 16 0 2.015553 -0.270128 -0.452264 13 8 0 3.156285 -0.241622 0.464774 14 6 0 0.731223 -1.197471 0.489110 15 1 0 0.972864 -1.148113 1.573435 16 1 0 0.834668 -2.266786 0.228033 17 6 0 0.305146 1.642365 0.384049 18 1 0 0.080390 2.686610 0.086965 19 1 0 0.717825 1.640665 1.410982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427560 1.404498 0.000000 4 C 2.798667 2.429543 1.409168 0.000000 5 C 2.420908 2.800024 2.433451 1.400165 0.000000 6 C 1.399408 2.423894 2.807070 2.423887 1.396611 7 H 1.089312 2.156249 3.413713 3.887977 3.407316 8 H 2.154867 1.088312 2.164751 3.418078 3.888320 9 H 3.407599 3.889451 3.421130 2.161592 1.089459 10 H 2.160541 3.409401 3.895593 3.410145 2.157816 11 O 4.919044 4.180917 2.865123 2.387862 3.532372 12 S 5.083316 3.971606 2.769226 3.120344 4.455500 13 O 6.239775 5.059159 3.822340 4.140459 5.527596 14 C 3.788602 2.508947 1.482713 2.503626 3.788802 15 H 4.334850 3.119270 2.140705 2.940572 4.212987 16 H 4.038598 2.649174 2.165026 3.431154 4.591109 17 C 4.300146 3.796621 2.506318 1.502462 2.528480 18 H 4.852436 4.605547 3.441873 2.193107 2.685496 19 H 4.853387 4.243471 2.927267 2.181570 3.221880 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408191 2.479160 0.000000 9 H 2.156959 4.305830 4.977738 0.000000 10 H 1.088528 2.487182 4.305152 2.483464 0.000000 11 O 4.661376 5.969081 4.868356 3.843282 5.588305 12 S 5.283113 6.028933 4.297834 5.067640 6.325665 13 O 6.437788 7.187624 5.288473 6.062086 7.490096 14 C 4.289477 4.663130 2.725466 4.663333 5.377949 15 H 4.775887 5.194994 3.299289 5.014679 5.840491 16 H 4.832890 4.724701 2.412012 5.549683 5.902051 17 C 3.808046 5.389338 4.668860 2.743407 4.684017 18 H 4.070687 5.921941 5.560302 2.452171 4.760179 19 H 4.444809 5.925459 5.024527 3.418856 5.323601 11 12 13 14 15 11 O 0.000000 12 S 1.681580 0.000000 13 O 2.575743 1.463913 0.000000 14 C 2.732164 1.842731 2.606754 0.000000 15 H 3.227926 2.441621 2.611165 1.112019 0.000000 16 H 3.643983 2.417424 3.089861 1.105576 1.755174 17 C 1.432663 2.698618 3.418321 2.873543 3.106003 18 H 1.996324 3.574621 4.263614 3.958710 4.208467 19 H 2.085084 2.967645 3.222484 2.984132 2.805124 16 17 18 19 16 H 0.000000 17 C 3.947936 0.000000 18 H 5.012481 1.108702 0.000000 19 H 4.084262 1.106752 1.803703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187089 0.6905364 0.5684693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668453903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 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) = -0.788721355002E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012183 0.000021575 0.000066412 2 6 -0.000050014 0.000018016 -0.000052096 3 6 0.000000041 -0.000016058 -0.000086164 4 6 -0.000013358 -0.000009099 -0.000041749 5 6 0.000019498 -0.000011261 0.000077916 6 6 -0.000015126 0.000018054 0.000131146 7 1 0.000001314 0.000003954 0.000009285 8 1 -0.000007349 0.000006517 -0.000008944 9 1 0.000005340 -0.000005305 0.000010920 10 1 0.000014738 -0.000003756 0.000021511 11 8 0.000003849 -0.000076055 -0.000146172 12 16 0.000259601 0.000007512 0.000170675 13 8 -0.000231269 0.000128142 0.000184272 14 6 0.000020437 -0.000080833 -0.000142396 15 1 -0.000010969 -0.000020106 -0.000056857 16 1 -0.000004154 0.000042090 -0.000017861 17 6 0.000015311 -0.000020827 -0.000098089 18 1 0.000001422 -0.000003790 -0.000010253 19 1 0.000002871 0.000001228 -0.000011557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259601 RMS 0.000074573 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.090065490 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 14.26322 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001348 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765813 -1.139716 -0.433597 2 6 0 -1.613900 -1.555148 0.141457 3 6 0 -0.631886 -0.606632 0.667623 4 6 0 -0.934131 0.819726 0.535360 5 6 0 -2.180782 1.198898 -0.125595 6 6 0 -3.058470 0.273227 -0.575466 7 1 0 -3.505396 -1.848072 -0.807207 8 1 0 -1.384520 -2.614267 0.252470 9 1 0 -2.378141 2.266459 -0.230443 10 1 0 -3.995427 0.552756 -1.052086 11 8 0 1.424022 1.184630 -0.548645 12 16 0 1.942373 -0.165606 -0.591668 13 8 0 3.208242 -0.652886 -0.150066 14 6 0 0.573583 -1.047278 1.138115 15 1 0 1.201740 -0.464694 1.803908 16 1 0 0.834712 -2.097541 1.157322 17 6 0 -0.020863 1.772256 0.884714 18 1 0 -0.134541 2.813523 0.607845 19 1 0 0.821181 1.595777 1.543895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352839 0.000000 3 C 2.459778 1.463176 0.000000 4 C 2.851903 2.501454 1.464016 0.000000 5 C 2.430276 2.824436 2.507631 1.461086 0.000000 6 C 1.449890 2.437973 2.864914 2.458742 1.352623 7 H 1.090109 2.136241 3.460254 3.940944 3.391641 8 H 2.133766 1.089345 2.183898 3.474937 3.913719 9 H 3.434179 3.914978 3.480026 2.182810 1.090702 10 H 2.181500 3.396980 3.951581 3.458727 2.137481 11 O 4.792759 4.148687 2.985747 2.620898 3.629571 12 S 4.810498 3.887850 2.899505 3.242737 4.368008 13 O 6.000560 4.914481 3.926492 4.449454 5.698358 14 C 3.691935 2.456897 1.367000 2.474312 3.772108 15 H 4.604732 3.446834 2.161822 2.796586 4.234616 16 H 4.051201 2.705896 2.147912 3.467865 4.648182 17 C 4.213344 3.763218 2.465681 1.365071 2.452491 18 H 4.861717 4.635872 3.456643 2.149378 2.707776 19 H 4.925436 4.221940 2.780263 2.168068 3.457816 6 7 8 9 10 6 C 0.000000 7 H 2.180220 0.000000 8 H 3.438780 2.491603 0.000000 9 H 2.134213 4.304966 5.004196 0.000000 10 H 1.087746 2.462534 4.306824 2.495494 0.000000 11 O 4.574288 5.793385 4.791797 3.965861 5.479338 12 S 5.020086 5.705729 4.216246 4.971143 5.998791 13 O 6.349042 6.850784 5.010242 6.303706 7.359352 14 C 4.227518 4.589512 2.659697 4.643973 5.313468 15 H 4.935113 5.557769 3.703562 4.940985 6.016848 16 H 4.876470 4.770550 2.451684 5.593998 5.935975 17 C 3.688668 5.302013 4.636904 2.654162 4.586451 18 H 4.050024 5.924147 5.581187 2.456776 4.772094 19 H 4.614382 6.008914 4.925177 3.719376 5.570164 11 12 13 14 15 11 O 0.000000 12 S 1.446954 0.000000 13 O 2.592059 1.426492 0.000000 14 C 2.924008 2.375517 2.959119 0.000000 15 H 2.881699 2.525228 2.807041 1.085019 0.000000 16 H 3.745699 2.831652 3.070820 1.082409 1.794150 17 C 2.118376 3.128786 4.168836 2.892637 2.709911 18 H 2.533748 3.824606 4.874896 3.960860 3.736699 19 H 2.216119 2.986665 3.691076 2.685461 2.111391 16 17 18 19 16 H 0.000000 17 C 3.972613 0.000000 18 H 5.035864 1.083428 0.000000 19 H 3.713519 1.083837 1.809005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974580 0.6882578 0.5905697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9676098840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= 0.008569 0.007195 0.006255 Rot= 0.999979 0.005719 0.002462 -0.001789 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386987969921E-02 A.U. after 19 cycles NFock= 18 Conv=0.62D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.72D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 -0.000083187 0.000016205 -0.000127664 2 6 0.000063141 -0.000051262 -0.000009291 3 6 -0.000413035 0.000087720 0.000129080 4 6 -0.000501985 -0.000096419 0.000207203 5 6 -0.000116729 0.000083482 0.000063561 6 6 -0.000093248 -0.000139412 -0.000127193 7 1 0.000001512 -0.000001247 -0.000015641 8 1 -0.000000929 -0.000007338 -0.000015905 9 1 -0.000022782 0.000002497 -0.000011622 10 1 0.000001401 -0.000012214 -0.000025020 11 8 0.001245928 0.000189277 -0.001497742 12 16 0.001746092 -0.000004558 -0.001568626 13 8 0.000170482 -0.000419990 -0.000116567 14 6 -0.000552078 -0.000333996 0.001373896 15 1 -0.000080682 -0.000060885 -0.000017490 16 1 -0.000089267 -0.000035746 0.000159777 17 6 -0.000900239 0.000642805 0.001397744 18 1 -0.000211563 0.000050722 0.000267465 19 1 -0.000162830 0.000090358 -0.000065965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746092 RMS 0.000527234 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 = 0.000004682 at pt 14 Maximum DWI gradient std dev = 0.083158145 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765677 -1.140815 -0.434695 2 6 0 -1.614775 -1.555855 0.140424 3 6 0 -0.632701 -0.607415 0.670715 4 6 0 -0.936408 0.822302 0.538864 5 6 0 -2.183868 1.199173 -0.125662 6 6 0 -3.059102 0.273272 -0.576720 7 1 0 -3.505173 -1.848592 -0.809428 8 1 0 -1.384553 -2.614936 0.250732 9 1 0 -2.381375 2.266692 -0.231116 10 1 0 -3.995552 0.551293 -1.055371 11 8 0 1.435909 1.183118 -0.561196 12 16 0 1.949240 -0.164053 -0.598272 13 8 0 3.209738 -0.656616 -0.151147 14 6 0 0.563311 -1.050533 1.152881 15 1 0 1.201392 -0.462280 1.803369 16 1 0 0.825467 -2.100323 1.173921 17 6 0 -0.036105 1.777412 0.899945 18 1 0 -0.157165 2.820823 0.635505 19 1 0 0.819997 1.598951 1.539359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351886 0.000000 3 C 2.460900 1.464656 0.000000 4 C 2.854447 2.504908 1.467553 0.000000 5 C 2.430956 2.825747 2.510795 1.462800 0.000000 6 C 1.451176 2.438459 2.866902 2.460039 1.351584 7 H 1.090059 2.135771 3.461566 3.943364 3.391497 8 H 2.133154 1.089414 2.184447 3.478284 3.915100 9 H 3.435147 3.916323 3.483052 2.183361 1.090746 10 H 2.181986 3.396777 3.953573 3.460259 2.136892 11 O 4.803123 4.159437 3.000460 2.639736 3.645919 12 S 4.817807 3.896792 2.910897 3.254680 4.377708 13 O 6.001702 4.916256 3.929659 4.455765 5.703997 14 C 3.689269 2.454481 1.363555 2.476627 3.773968 15 H 4.605103 3.448490 2.160524 2.796303 4.235749 16 H 4.050260 2.705428 2.146682 3.471201 4.650987 17 C 4.212823 3.765600 2.468982 1.361309 2.449309 18 H 4.862534 4.639509 3.461241 2.147242 2.704931 19 H 4.925471 4.223499 2.780814 2.165441 3.457647 6 7 8 9 10 6 C 0.000000 7 H 2.180697 0.000000 8 H 3.439555 2.491637 0.000000 9 H 2.133654 4.304989 5.005610 0.000000 10 H 1.087815 2.461789 4.306765 2.495507 0.000000 11 O 4.586195 5.802342 4.799943 3.981801 5.490371 12 S 5.027446 5.712520 4.223957 4.979715 6.005099 13 O 6.351705 6.851582 5.010393 6.309728 7.361580 14 C 4.226802 4.586950 2.656201 4.646569 5.312763 15 H 4.935349 5.558806 3.705634 4.941927 6.017304 16 H 4.877353 4.769851 2.449753 5.597213 5.936584 17 C 3.685307 5.301349 4.640314 2.649337 4.582996 18 H 4.047314 5.924562 5.585876 2.450553 4.768967 19 H 4.613310 6.009115 4.927216 3.718770 5.569536 11 12 13 14 15 11 O 0.000000 12 S 1.442136 0.000000 13 O 2.588288 1.425269 0.000000 14 C 2.947658 2.402745 2.976447 0.000000 15 H 2.890243 2.533002 2.809156 1.084585 0.000000 16 H 3.763544 2.855289 3.086235 1.082233 1.794634 17 C 2.157531 3.155240 4.191036 2.901818 2.713631 18 H 2.579158 3.855987 4.903819 3.971670 3.740100 19 H 2.228138 2.992130 3.695437 2.689799 2.112780 16 17 18 19 16 H 0.000000 17 C 3.981733 0.000000 18 H 5.047092 1.083185 0.000000 19 H 3.717285 1.083333 1.806867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829945 0.6853429 0.5890060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5836928113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000384 0.000092 0.000337 Rot= 1.000000 -0.000049 0.000036 -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) = -0.422619258256E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 -0.000043420 -0.000073891 -0.000186913 2 6 -0.000024231 -0.000080108 -0.000083127 3 6 -0.000352815 0.000025412 0.000338619 4 6 -0.000533460 0.000121423 0.000422301 5 6 -0.000333567 0.000067068 0.000062056 6 6 -0.000119271 -0.000099265 -0.000189381 7 1 0.000004221 -0.000005086 -0.000028090 8 1 0.000000340 -0.000007787 -0.000022609 9 1 -0.000038702 0.000001852 -0.000009212 10 1 0.000001093 -0.000018456 -0.000039023 11 8 0.002049945 -0.000010889 -0.002292605 12 16 0.002643376 0.000337165 -0.002439181 13 8 0.000261182 -0.000711788 -0.000194835 14 6 -0.001162089 -0.000416677 0.002055369 15 1 -0.000065283 -0.000028296 -0.000001654 16 1 -0.000124940 -0.000038204 0.000223819 17 6 -0.001748117 0.000802854 0.002078972 18 1 -0.000284623 0.000047519 0.000368093 19 1 -0.000129643 0.000087154 -0.000062599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643376 RMS 0.000818327 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 = 0.000002070 at pt 14 Maximum DWI gradient std dev = 0.039397581 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.53846 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765563 -1.141873 -0.435994 2 6 0 -1.615590 -1.556438 0.139460 3 6 0 -0.633891 -0.607939 0.673862 4 6 0 -0.939100 0.824632 0.542487 5 6 0 -2.187109 1.199368 -0.125439 6 6 0 -3.059845 0.273133 -0.578064 7 1 0 -3.504693 -1.849241 -0.812080 8 1 0 -1.384407 -2.615461 0.248886 9 1 0 -2.384898 2.266814 -0.231486 10 1 0 -3.995646 0.549757 -1.058929 11 8 0 1.447591 1.182094 -0.573746 12 16 0 1.956394 -0.162560 -0.605051 13 8 0 3.211315 -0.660788 -0.152221 14 6 0 0.553190 -1.053285 1.167745 15 1 0 1.200021 -0.460016 1.804215 16 1 0 0.815599 -2.102785 1.191604 17 6 0 -0.050833 1.782251 0.914953 18 1 0 -0.180168 2.827720 0.663790 19 1 0 0.817737 1.602456 1.536245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351092 0.000000 3 C 2.461887 1.465936 0.000000 4 C 2.856665 2.507900 1.470602 0.000000 5 C 2.431556 2.826884 2.513509 1.464268 0.000000 6 C 1.452250 2.438861 2.868599 2.461168 1.350721 7 H 1.090011 2.135386 3.462710 3.945468 3.391389 8 H 2.132630 1.089472 2.184953 3.481198 3.916295 9 H 3.435968 3.917485 3.485668 2.183862 1.090782 10 H 2.182376 3.396595 3.955277 3.461584 2.136399 11 O 4.813571 4.170287 3.015512 2.658956 3.662283 12 S 4.825403 3.905927 2.922937 3.267304 4.387880 13 O 6.002920 4.917955 3.933296 4.462627 5.709981 14 C 3.686997 2.452374 1.360667 2.478800 3.775713 15 H 4.605358 3.449814 2.159355 2.796089 4.236717 16 H 4.049339 2.704844 2.145611 3.474204 4.653502 17 C 4.212520 3.767851 2.472062 1.358228 2.446599 18 H 4.863277 4.642866 3.465505 2.145473 2.702263 19 H 4.925557 4.225009 2.781507 2.163110 3.457279 6 7 8 9 10 6 C 0.000000 7 H 2.181084 0.000000 8 H 3.440191 2.491657 0.000000 9 H 2.133174 4.304990 5.006830 0.000000 10 H 1.087876 2.461131 4.306687 2.495487 0.000000 11 O 4.598174 5.811275 4.808155 3.997715 5.501279 12 S 5.035197 5.719373 4.231652 4.988809 6.011670 13 O 6.354605 6.852197 5.010219 6.316228 7.363955 14 C 4.226258 4.584721 2.653107 4.649006 5.312224 15 H 4.935506 5.559612 3.707325 4.942805 6.017656 16 H 4.878092 4.769063 2.447771 5.600157 5.937083 17 C 3.682485 5.300899 4.643483 2.645181 4.580044 18 H 4.044831 5.924916 5.590220 2.444784 4.765999 19 H 4.612272 6.009347 4.929255 3.717945 5.568820 11 12 13 14 15 11 O 0.000000 12 S 1.438039 0.000000 13 O 2.585464 1.424118 0.000000 14 C 2.971475 2.430057 2.993660 0.000000 15 H 2.900434 2.542665 2.813052 1.084183 0.000000 16 H 3.782368 2.879905 3.102367 1.082071 1.794927 17 C 2.195833 3.181455 4.212945 2.910156 2.717201 18 H 2.624724 3.888011 4.933327 3.981706 3.743621 19 H 2.241758 2.999495 3.701676 2.694205 2.114649 16 17 18 19 16 H 0.000000 17 C 3.990080 0.000000 18 H 5.057670 1.082967 0.000000 19 H 3.721236 1.082932 1.805066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685726 0.6823390 0.5874053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1936072614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000415 0.000092 0.000380 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470247449852E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 -0.000031493 -0.000112276 -0.000253846 2 6 -0.000059572 -0.000075024 -0.000105220 3 6 -0.000397506 0.000034452 0.000456160 4 6 -0.000627978 0.000191181 0.000555909 5 6 -0.000471688 0.000048184 0.000109418 6 6 -0.000154423 -0.000113645 -0.000239499 7 1 0.000009056 -0.000008878 -0.000040595 8 1 0.000002899 -0.000006180 -0.000026890 9 1 -0.000051414 0.000000187 -0.000003863 10 1 0.000001326 -0.000022810 -0.000050630 11 8 0.002431293 0.000009572 -0.002714131 12 16 0.003259433 0.000465431 -0.002986969 13 8 0.000342143 -0.000961640 -0.000239671 14 6 -0.001454680 -0.000391488 0.002440606 15 1 -0.000072260 -0.000012544 0.000022467 16 1 -0.000151969 -0.000034775 0.000272503 17 6 -0.002115022 0.000856939 0.002418987 18 1 -0.000329225 0.000044443 0.000427212 19 1 -0.000128920 0.000088871 -0.000041947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259433 RMS 0.000985802 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 = 0.000001382 at pt 14 Maximum DWI gradient std dev = 0.021792388 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.80772 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765457 -1.142913 -0.437564 2 6 0 -1.616375 -1.556875 0.138595 3 6 0 -0.635516 -0.608176 0.677137 4 6 0 -0.942277 0.826736 0.546292 5 6 0 -2.190600 1.199461 -0.124859 6 6 0 -3.060734 0.272789 -0.579527 7 1 0 -3.503880 -1.850063 -0.815313 8 1 0 -1.384089 -2.615810 0.247004 9 1 0 -2.388857 2.266801 -0.231383 10 1 0 -3.995733 0.548120 -1.062810 11 8 0 1.459069 1.181555 -0.586211 12 16 0 1.963900 -0.161103 -0.612025 13 8 0 3.213011 -0.665503 -0.153341 14 6 0 0.543212 -1.055391 1.182674 15 1 0 1.197576 -0.457643 1.806443 16 1 0 0.805217 -2.104743 1.210329 17 6 0 -0.065011 1.786701 0.929674 18 1 0 -0.203191 2.834062 0.692264 19 1 0 0.814348 1.606117 1.534726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350449 0.000000 3 C 2.462753 1.467018 0.000000 4 C 2.858579 2.510423 1.473158 0.000000 5 C 2.432070 2.827814 2.515758 1.465496 0.000000 6 C 1.453119 2.439168 2.870015 2.462150 1.350029 7 H 1.089965 2.135081 3.463698 3.947281 3.391317 8 H 2.132191 1.089520 2.185399 3.483661 3.917275 9 H 3.436639 3.918432 3.487851 2.184298 1.090810 10 H 2.182683 3.396428 3.956703 3.462719 2.136002 11 O 4.824093 4.181232 3.030920 2.678605 3.678757 12 S 4.833343 3.915352 2.935776 3.280761 4.398675 13 O 6.004230 4.919628 3.937530 4.470199 5.716460 14 C 3.685122 2.450593 1.358296 2.480738 3.777265 15 H 4.605518 3.450848 2.158290 2.795815 4.237411 16 H 4.048504 2.704235 2.144695 3.476816 4.655686 17 C 4.212409 3.769886 2.474811 1.355770 2.444385 18 H 4.863954 4.645855 3.469314 2.144042 2.699890 19 H 4.925657 4.226360 2.782204 2.161058 3.456777 6 7 8 9 10 6 C 0.000000 7 H 2.181393 0.000000 8 H 3.440683 2.491666 0.000000 9 H 2.132770 4.304976 5.007824 0.000000 10 H 1.087931 2.460580 4.306594 2.495433 0.000000 11 O 4.610262 5.820142 4.816407 4.013750 5.512101 12 S 5.043438 5.726301 4.239404 4.998610 6.018591 13 O 6.357822 6.852591 5.009720 6.323403 7.366547 14 C 4.225854 4.582838 2.650448 4.651187 5.311823 15 H 4.935543 5.560227 3.708709 4.943463 6.017859 16 H 4.878711 4.768271 2.445863 5.602771 5.937505 17 C 3.680214 5.300646 4.646300 2.641744 4.577625 18 H 4.042663 5.925231 5.594093 2.439681 4.763317 19 H 4.611301 6.009572 4.931128 3.717010 5.568073 11 12 13 14 15 11 O 0.000000 12 S 1.434662 0.000000 13 O 2.583663 1.423056 0.000000 14 C 2.995276 2.457448 3.010776 0.000000 15 H 2.912068 2.554246 2.818853 1.083782 0.000000 16 H 3.801952 2.905384 3.119051 1.081920 1.795059 17 C 2.233143 3.207375 4.234578 2.917435 2.720281 18 H 2.669903 3.920264 4.963108 3.990672 3.746847 19 H 2.257053 3.008833 3.709907 2.698348 2.116553 16 17 18 19 16 H 0.000000 17 C 3.997424 0.000000 18 H 5.067255 1.082784 0.000000 19 H 3.725024 1.082576 1.803601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542588 0.6792281 0.5857586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7978083064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 0.000049 -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) = -0.523828630833E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017294 -0.000134678 -0.000313516 2 6 -0.000078682 -0.000057104 -0.000107018 3 6 -0.000442201 0.000057261 0.000535238 4 6 -0.000703920 0.000221190 0.000642238 5 6 -0.000571386 0.000025335 0.000166309 6 6 -0.000182724 -0.000132289 -0.000271866 7 1 0.000014891 -0.000012125 -0.000051815 8 1 0.000005710 -0.000003598 -0.000028326 9 1 -0.000061531 -0.000001769 0.000004127 10 1 0.000001276 -0.000025634 -0.000057935 11 8 0.002578648 0.000054076 -0.002873027 12 16 0.003612900 0.000538572 -0.003264261 13 8 0.000385968 -0.001147864 -0.000268927 14 6 -0.001584906 -0.000300994 0.002593640 15 1 -0.000079359 0.000001412 0.000045687 16 1 -0.000165590 -0.000025800 0.000297565 17 6 -0.002242669 0.000824718 0.002521925 18 1 -0.000341391 0.000033758 0.000445234 19 1 -0.000127741 0.000085534 -0.000015271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612900 RMS 0.001062761 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 = 0.000000928 at pt 33 Maximum DWI gradient std dev = 0.015088597 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.07700 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765316 -1.143953 -0.439425 2 6 0 -1.617137 -1.557177 0.137831 3 6 0 -0.637548 -0.608149 0.680595 4 6 0 -0.945926 0.828666 0.550306 5 6 0 -2.194378 1.199460 -0.123921 6 6 0 -3.061763 0.272262 -0.581098 7 1 0 -3.502691 -1.851056 -0.819176 8 1 0 -1.383602 -2.615991 0.245137 9 1 0 -2.393311 2.266667 -0.230725 10 1 0 -3.995844 0.546367 -1.066954 11 8 0 1.470409 1.181389 -0.598562 12 16 0 1.971733 -0.159648 -0.619158 13 8 0 3.214779 -0.670751 -0.154521 14 6 0 0.533367 -1.056823 1.197581 15 1 0 1.194199 -0.455011 1.809844 16 1 0 0.794538 -2.106109 1.229757 17 6 0 -0.078703 1.790752 0.944084 18 1 0 -0.225847 2.839752 0.720428 19 1 0 0.809951 1.609774 1.534712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349924 0.000000 3 C 2.463520 1.467938 0.000000 4 C 2.860240 2.512549 1.475299 0.000000 5 C 2.432509 2.828563 2.517621 1.466527 0.000000 6 C 1.453828 2.439395 2.871204 2.463012 1.349469 7 H 1.089920 2.134840 3.464560 3.948852 3.391270 8 H 2.131820 1.089560 2.185784 3.485735 3.918065 9 H 3.437190 3.919192 3.489667 2.184670 1.090831 10 H 2.182927 3.396270 3.957902 3.463700 2.135679 11 O 4.834657 4.192250 3.046665 2.698701 3.695440 12 S 4.841570 3.925061 2.949383 3.295018 4.410092 13 O 6.005550 4.921243 3.942305 4.478449 5.723426 14 C 3.683570 2.449099 1.356328 2.482406 3.778594 15 H 4.605606 3.451667 2.157302 2.795424 4.237826 16 H 4.047774 2.703665 2.143906 3.479048 4.657558 17 C 4.212419 3.771663 2.477187 1.353790 2.442609 18 H 4.864572 4.648450 3.472622 2.142877 2.697887 19 H 4.925725 4.227482 2.782795 2.159234 3.456213 6 7 8 9 10 6 C 0.000000 7 H 2.181645 0.000000 8 H 3.441060 2.491671 0.000000 9 H 2.132427 4.304955 5.008624 0.000000 10 H 1.087978 2.460128 4.306495 2.495360 0.000000 11 O 4.622489 5.828903 4.824656 4.030071 5.522913 12 S 5.052136 5.733252 4.247223 5.009141 6.025857 13 O 6.361307 6.852685 5.008872 6.331265 7.369328 14 C 4.225533 4.581252 2.648193 4.653073 5.311505 15 H 4.935458 5.560706 3.709879 4.943853 6.017912 16 H 4.879232 4.767531 2.444125 5.605048 5.937867 17 C 3.678402 5.300522 4.648728 2.638955 4.575670 18 H 4.040841 5.925517 5.597448 2.435368 4.761011 19 H 4.610397 6.009743 4.932724 3.716069 5.567330 11 12 13 14 15 11 O 0.000000 12 S 1.431828 0.000000 13 O 2.582716 1.422068 0.000000 14 C 3.018902 2.484826 3.027739 0.000000 15 H 2.924810 2.567459 2.826308 1.083394 0.000000 16 H 3.821936 2.931379 3.135929 1.081779 1.795092 17 C 2.269543 3.232967 4.255932 2.923623 2.722732 18 H 2.714256 3.952246 4.992702 3.998422 3.749509 19 H 2.273889 3.019891 3.719879 2.702017 2.118178 16 17 18 19 16 H 0.000000 17 C 4.003709 0.000000 18 H 5.075642 1.082624 0.000000 19 H 3.728407 1.082267 1.802438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401381 0.6760240 0.5840739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3993585702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579379112219E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000215 -0.000146614 -0.000364745 2 6 -0.000086714 -0.000035533 -0.000096261 3 6 -0.000483524 0.000084822 0.000587774 4 6 -0.000762944 0.000226727 0.000694378 5 6 -0.000641573 0.000003981 0.000222887 6 6 -0.000203963 -0.000150571 -0.000289513 7 1 0.000021090 -0.000014644 -0.000061543 8 1 0.000008304 -0.000000851 -0.000027664 9 1 -0.000069622 -0.000003595 0.000013268 10 1 0.000000849 -0.000027435 -0.000061567 11 8 0.002585822 0.000101810 -0.002863444 12 16 0.003774940 0.000573685 -0.003350532 13 8 0.000399488 -0.001276687 -0.000288201 14 6 -0.001606388 -0.000183367 0.002592543 15 1 -0.000085393 0.000013378 0.000064379 16 1 -0.000168426 -0.000014302 0.000304044 17 6 -0.002223549 0.000748285 0.002478680 18 1 -0.000331827 0.000022057 0.000434438 19 1 -0.000126783 0.000078854 0.000011080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774940 RMS 0.001080211 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 = 0.000000611 at pt 67 Maximum DWI gradient std dev = 0.011760940 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.34629 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765102 -1.145008 -0.441596 2 6 0 -1.617878 -1.557359 0.137176 3 6 0 -0.639975 -0.607877 0.684282 4 6 0 -0.950045 0.830462 0.554555 5 6 0 -2.198475 1.199374 -0.122623 6 6 0 -3.062930 0.271565 -0.582766 7 1 0 -3.501083 -1.852218 -0.823721 8 1 0 -1.382955 -2.616016 0.243328 9 1 0 -2.398320 2.266424 -0.229444 10 1 0 -3.996005 0.544481 -1.071309 11 8 0 1.481678 1.181519 -0.610769 12 16 0 1.979868 -0.158176 -0.626415 13 8 0 3.216584 -0.676518 -0.155779 14 6 0 0.523658 -1.057574 1.212389 15 1 0 1.190001 -0.452012 1.814245 16 1 0 0.783765 -2.106822 1.249565 17 6 0 -0.091963 1.794412 0.958158 18 1 0 -0.247839 2.844763 0.747862 19 1 0 0.804638 1.613310 1.536115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464199 1.468719 0.000000 4 C 2.861684 2.514338 1.477090 0.000000 5 C 2.432887 2.829163 2.519162 1.467393 0.000000 6 C 1.454411 2.439560 2.872202 2.463767 1.349016 7 H 1.089877 2.134648 3.465313 3.950216 3.391244 8 H 2.131506 1.089593 2.186111 3.487476 3.918698 9 H 3.437645 3.919797 3.491172 2.184980 1.090845 10 H 2.183125 3.396123 3.958910 3.464548 2.135416 11 O 4.845255 4.203347 3.062762 2.719282 3.712429 12 S 4.850025 3.935043 2.963737 3.310058 4.422138 13 O 6.006808 4.922776 3.947589 4.487355 5.730875 14 C 3.682289 2.447865 1.354682 2.483792 3.779692 15 H 4.605638 3.452324 2.156368 2.794881 4.237960 16 H 4.047168 2.703185 2.143225 3.480916 4.659140 17 C 4.212502 3.773168 2.479177 1.352183 2.441219 18 H 4.865151 4.650658 3.475419 2.141931 2.696300 19 H 4.925719 4.228327 2.783199 2.157597 3.455639 6 7 8 9 10 6 C 0.000000 7 H 2.181855 0.000000 8 H 3.441348 2.491676 0.000000 9 H 2.132136 4.304934 5.009262 0.000000 10 H 1.088019 2.459759 4.306396 2.495279 0.000000 11 O 4.634896 5.837535 4.832896 4.046827 5.533798 12 S 5.061265 5.740168 4.255116 5.020439 6.033467 13 O 6.365020 6.852405 5.007664 6.339832 7.372277 14 C 4.225258 4.579927 2.646317 4.654653 5.311234 15 H 4.935246 5.561089 3.710902 4.943946 6.017814 16 H 4.879675 4.766892 2.442635 5.606997 5.938187 17 C 3.676976 5.300481 4.650755 2.636755 4.574124 18 H 4.039388 5.925799 5.600281 2.431907 4.759142 19 H 4.609557 6.009820 4.933970 3.715198 5.566617 11 12 13 14 15 11 O 0.000000 12 S 1.429413 0.000000 13 O 2.582483 1.421141 0.000000 14 C 3.042244 2.512104 3.044493 0.000000 15 H 2.938400 2.582063 2.835213 1.083028 0.000000 16 H 3.842020 2.957565 3.152677 1.081647 1.795073 17 C 2.305106 3.258213 4.277012 2.928727 2.724470 18 H 2.757442 3.983586 5.021773 4.004899 3.751437 19 H 2.292147 3.032468 3.731393 2.705063 2.119296 16 17 18 19 16 H 0.000000 17 C 4.008921 0.000000 18 H 5.082726 1.082478 0.000000 19 H 3.731210 1.082001 1.801534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262637 0.6727384 0.5823550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0003057062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634374842087E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020932 -0.000152242 -0.000406232 2 6 -0.000088249 -0.000015406 -0.000078806 3 6 -0.000516749 0.000110382 0.000621934 4 6 -0.000804151 0.000220171 0.000722178 5 6 -0.000689360 -0.000013908 0.000272995 6 6 -0.000218029 -0.000165142 -0.000295093 7 1 0.000027194 -0.000016353 -0.000069581 8 1 0.000010437 0.000001629 -0.000025559 9 1 -0.000075959 -0.000005144 0.000022428 10 1 0.000000112 -0.000028502 -0.000062263 11 8 0.002515018 0.000141100 -0.002749467 12 16 0.003797282 0.000583204 -0.003305688 13 8 0.000390018 -0.001354908 -0.000300637 14 6 -0.001559922 -0.000063016 0.002491996 15 1 -0.000089134 0.000023565 0.000077678 16 1 -0.000163108 -0.000002458 0.000296496 17 6 -0.002122752 0.000654739 0.002348564 18 1 -0.000309029 0.000012162 0.000404948 19 1 -0.000124552 0.000070125 0.000034109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797282 RMS 0.001059570 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= -0.0000089374 Current lowest Hessian eigenvalue = 0.0000446201 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009895793 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.61557 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764782 -1.146090 -0.444089 2 6 0 -1.618603 -1.557437 0.136636 3 6 0 -0.642786 -0.607383 0.688235 4 6 0 -0.954630 0.832160 0.559055 5 6 0 -2.202918 1.199213 -0.120967 6 6 0 -3.064230 0.270712 -0.584516 7 1 0 -3.499019 -1.853543 -0.828987 8 1 0 -1.382154 -2.615901 0.241617 9 1 0 -2.403930 2.266082 -0.227492 10 1 0 -3.996240 0.542449 -1.075821 11 8 0 1.492945 1.181893 -0.622806 12 16 0 1.988276 -0.156681 -0.633765 13 8 0 3.218392 -0.682782 -0.157125 14 6 0 0.514096 -1.057655 1.227021 15 1 0 1.185088 -0.448586 1.819488 16 1 0 0.773084 -2.106853 1.269446 17 6 0 -0.104840 1.797713 0.971870 18 1 0 -0.268964 2.849124 0.774231 19 1 0 0.798495 1.616658 1.538828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349138 0.000000 3 C 2.464798 1.469381 0.000000 4 C 2.862939 2.515844 1.478586 0.000000 5 C 2.433217 2.829646 2.520438 1.468122 0.000000 6 C 1.454895 2.439678 2.873037 2.464426 1.348648 7 H 1.089835 2.134496 3.465969 3.951402 3.391237 8 H 2.131242 1.089621 2.186384 3.488935 3.919210 9 H 3.438029 3.920283 3.492418 2.185237 1.090854 10 H 2.183286 3.395987 3.959756 3.465278 2.135203 11 O 4.855891 4.214547 3.079234 2.740389 3.729818 12 S 4.858649 3.945277 2.978809 3.325857 4.434807 13 O 6.007942 4.924209 3.953355 4.496896 5.738799 14 C 3.681232 2.446860 1.353296 2.484901 3.780567 15 H 4.605623 3.452858 2.155476 2.794171 4.237828 16 H 4.046697 2.702829 2.142639 3.482448 4.660462 17 C 4.212625 3.774404 2.480791 1.350871 2.440169 18 H 4.865711 4.652508 3.477726 2.141164 2.695137 19 H 4.925615 4.228875 2.783372 2.156117 3.455092 6 7 8 9 10 6 C 0.000000 7 H 2.182033 0.000000 8 H 3.441571 2.491686 0.000000 9 H 2.131891 4.304919 5.009774 0.000000 10 H 1.088055 2.459458 4.306304 2.495200 0.000000 11 O 4.647533 5.846031 4.841142 4.064157 5.544841 12 S 5.070790 5.746987 4.263081 5.032526 6.041410 13 O 6.368921 6.851692 5.006093 6.349115 7.375372 14 C 4.225002 4.578832 2.644791 4.655933 5.310984 15 H 4.934910 5.561402 3.711828 4.943743 6.017568 16 H 4.880059 4.766388 2.441437 5.608636 5.938479 17 C 3.675875 5.300491 4.652396 2.635082 4.572934 18 H 4.038305 5.926098 5.602621 2.429293 4.757734 19 H 4.608775 6.009781 4.934830 3.714454 5.565950 11 12 13 14 15 11 O 0.000000 12 S 1.427324 0.000000 13 O 2.582836 1.420265 0.000000 14 C 3.065220 2.539190 3.060981 0.000000 15 H 2.952632 2.597840 2.845377 1.082688 0.000000 16 H 3.861951 2.983635 3.169008 1.081523 1.795034 17 C 2.339902 3.283116 4.297831 2.932799 2.725477 18 H 2.799231 4.014032 5.050093 4.010127 3.752562 19 H 2.311697 3.046386 3.744273 2.707407 2.119777 16 17 18 19 16 H 0.000000 17 C 4.013096 0.000000 18 H 5.088498 1.082341 0.000000 19 H 3.733329 1.081775 1.800847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126676 0.6693833 0.5806041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6020893723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -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) = -0.687285164281E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-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 0.000043249 -0.000153820 -0.000437243 2 6 -0.000086084 0.000001223 -0.000058429 3 6 -0.000540188 0.000131065 0.000641667 4 6 -0.000828495 0.000208059 0.000732108 5 6 -0.000719319 -0.000027995 0.000313981 6 6 -0.000225562 -0.000175097 -0.000291285 7 1 0.000032858 -0.000017254 -0.000075766 8 1 0.000012034 0.000003674 -0.000022584 9 1 -0.000080681 -0.000006429 0.000030807 10 1 -0.000000781 -0.000029012 -0.000060807 11 8 0.002404780 0.000170171 -0.002575111 12 16 0.003720419 0.000572868 -0.003175454 13 8 0.000365000 -0.001390403 -0.000307801 14 6 -0.001472845 0.000045450 0.002331734 15 1 -0.000090420 0.000031809 0.000085957 16 1 -0.000152285 0.000008204 0.000279290 17 6 -0.001981050 0.000561309 0.002171333 18 1 -0.000279779 0.000005360 0.000365224 19 1 -0.000120850 0.000060820 0.000052379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720419 RMS 0.001015560 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008551713 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88486 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764328 -1.147206 -0.446907 2 6 0 -1.619311 -1.557427 0.136218 3 6 0 -0.645967 -0.606687 0.692475 4 6 0 -0.959672 0.833785 0.563820 5 6 0 -2.207722 1.198985 -0.118954 6 6 0 -3.065657 0.269712 -0.586333 7 1 0 -3.496472 -1.855023 -0.834996 8 1 0 -1.381212 -2.615659 0.240034 9 1 0 -2.410176 2.265649 -0.224842 10 1 0 -3.996566 0.540259 -1.080445 11 8 0 1.504280 1.182472 -0.634644 12 16 0 1.996922 -0.155168 -0.641178 13 8 0 3.220177 -0.689515 -0.158570 14 6 0 0.504700 -1.057101 1.241406 15 1 0 1.179558 -0.444713 1.825434 16 1 0 0.762652 -2.106207 1.289119 17 6 0 -0.117384 1.800704 0.985194 18 1 0 -0.289123 2.852907 0.799293 19 1 0 0.791608 1.619802 1.542717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465320 1.469941 0.000000 4 C 2.864031 2.517114 1.479838 0.000000 5 C 2.433511 2.830044 2.521497 1.468735 0.000000 6 C 1.455299 2.439761 2.873730 2.464996 1.348349 7 H 1.089795 2.134374 3.466539 3.952434 3.391247 8 H 2.131022 1.089645 2.186609 3.490158 3.919631 9 H 3.438359 3.920681 3.493453 2.185448 1.090858 10 H 2.183419 3.395864 3.960460 3.465904 2.135029 11 O 4.866585 4.225884 3.096110 2.762056 3.747688 12 S 4.867379 3.955732 2.994556 3.342379 4.448087 13 O 6.008903 4.925527 3.959572 4.507042 5.747181 14 C 3.680362 2.446057 1.352122 2.485751 3.781235 15 H 4.605569 3.453296 2.154617 2.793301 4.237459 16 H 4.046363 2.702608 2.142138 3.483678 4.661554 17 C 4.212765 3.775392 2.482058 1.349791 2.439410 18 H 4.866266 4.654042 3.479588 2.140545 2.694375 19 H 4.925405 4.229132 2.783305 2.154772 3.454594 6 7 8 9 10 6 C 0.000000 7 H 2.182186 0.000000 8 H 3.441745 2.491703 0.000000 9 H 2.131688 4.304911 5.010194 0.000000 10 H 1.088087 2.459210 4.306224 2.495128 0.000000 11 O 4.660449 5.854403 4.849426 4.082177 5.556121 12 S 5.080673 5.753646 4.271105 5.045413 6.049667 13 O 6.372975 6.850499 5.004168 6.359108 7.378589 14 C 4.224750 4.577937 2.643580 4.656936 5.310739 15 H 4.934458 5.561665 3.712687 4.943266 6.017189 16 H 4.880396 4.766036 2.440548 5.609994 5.938752 17 C 3.675044 5.300534 4.653685 2.633867 4.572050 18 H 4.037573 5.926431 5.604520 2.427465 4.756773 19 H 4.608047 6.009622 4.935308 3.713867 5.565340 11 12 13 14 15 11 O 0.000000 12 S 1.425490 0.000000 13 O 2.583658 1.419433 0.000000 14 C 3.087784 2.565995 3.077152 0.000000 15 H 2.967349 2.614593 2.856628 1.082377 0.000000 16 H 3.881531 3.009322 3.184689 1.081406 1.794995 17 C 2.374000 3.307690 4.318414 2.935929 2.725795 18 H 2.839510 4.043448 5.077543 4.014197 3.752903 19 H 2.332393 3.061486 3.758359 2.709043 2.119588 16 17 18 19 16 H 0.000000 17 C 4.016315 0.000000 18 H 5.093031 1.082213 0.000000 19 H 3.734741 1.081585 1.800335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993666 0.6659708 0.5788220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2056687392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737252927513E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065200 -0.000152583 -0.000457334 2 6 -0.000081893 0.000014028 -0.000037844 3 6 -0.000553256 0.000146135 0.000648855 4 6 -0.000837573 0.000193905 0.000728488 5 6 -0.000734771 -0.000038800 0.000345070 6 6 -0.000227568 -0.000180629 -0.000280551 7 1 0.000037820 -0.000017423 -0.000079965 8 1 0.000013118 0.000005262 -0.000019215 9 1 -0.000083893 -0.000007531 0.000037912 10 1 -0.000001689 -0.000029078 -0.000057915 11 8 0.002278551 0.000190321 -0.002370310 12 16 0.003575809 0.000546630 -0.002993849 13 8 0.000330671 -0.001391242 -0.000310530 14 6 -0.001363819 0.000134605 0.002140148 15 1 -0.000089548 0.000037942 0.000090049 16 1 -0.000138296 0.000016837 0.000256242 17 6 -0.001824023 0.000477826 0.001973605 18 1 -0.000248911 0.000001650 0.000321676 19 1 -0.000115929 0.000052146 0.000065468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575809 RMS 0.000958267 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 = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007523509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15415 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763722 -1.148359 -0.450041 2 6 0 -1.620004 -1.557342 0.135925 3 6 0 -0.649498 -0.605806 0.697008 4 6 0 -0.965156 0.835362 0.568850 5 6 0 -2.212896 1.198697 -0.116592 6 6 0 -3.067205 0.268575 -0.588201 7 1 0 -3.493432 -1.856646 -0.841736 8 1 0 -1.380137 -2.615306 0.238604 9 1 0 -2.417074 2.265129 -0.221489 10 1 0 -3.996995 0.537905 -1.085140 11 8 0 1.515752 1.183234 -0.646254 12 16 0 2.005764 -0.153651 -0.648626 13 8 0 3.221916 -0.696677 -0.160115 14 6 0 0.495488 -1.055963 1.255481 15 1 0 1.173502 -0.440413 1.831961 16 1 0 0.752591 -2.104917 1.308347 17 6 0 -0.129650 1.803447 0.998109 18 1 0 -0.308307 2.856208 0.822904 19 1 0 0.784060 1.622768 1.547631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348598 0.000000 3 C 2.465772 1.470414 0.000000 4 C 2.864983 2.518190 1.480887 0.000000 5 C 2.433777 2.830378 2.522377 1.469251 0.000000 6 C 1.455641 2.439820 2.874302 2.465487 1.348105 7 H 1.089758 2.134277 3.467030 3.953333 3.391272 8 H 2.130840 1.089664 2.186792 3.491186 3.919984 9 H 3.438648 3.921015 3.494314 2.185621 1.090857 10 H 2.183528 3.395754 3.961042 3.466441 2.134886 11 O 4.877369 4.237397 3.113410 2.784312 3.766112 12 S 4.876155 3.966367 3.010913 3.359578 4.461951 13 O 6.009654 4.926721 3.966203 4.517754 5.755999 14 C 3.679646 2.445423 1.351121 2.486374 3.781722 15 H 4.605481 3.453657 2.153788 2.792294 4.236889 16 H 4.046158 2.702521 2.141711 3.484645 4.662449 17 C 4.212913 3.776165 2.483023 1.348897 2.438892 18 H 4.866827 4.655310 3.481063 2.140050 2.693966 19 H 4.925099 4.229130 2.783018 2.153550 3.454160 6 7 8 9 10 6 C 0.000000 7 H 2.182318 0.000000 8 H 3.441886 2.491730 0.000000 9 H 2.131520 4.304914 5.010547 0.000000 10 H 1.088115 2.459002 4.306157 2.495064 0.000000 11 O 4.673700 5.862679 4.857783 4.100981 5.567715 12 S 5.090869 5.760090 4.279165 5.059096 6.058210 13 O 6.377148 6.848798 5.001900 6.369795 7.381906 14 C 4.224494 4.577215 2.642642 4.657694 5.310492 15 H 4.933908 5.561892 3.713492 4.942555 6.016695 16 H 4.880697 4.765838 2.439954 5.611104 5.939011 17 C 3.674431 5.300598 4.654670 2.633036 4.571420 18 H 4.037150 5.926807 5.606041 2.426320 4.756215 19 H 4.607371 6.009354 4.935441 3.713445 5.564791 11 12 13 14 15 11 O 0.000000 12 S 1.423861 0.000000 13 O 2.584839 1.418643 0.000000 14 C 3.109909 2.592436 3.092961 0.000000 15 H 2.982434 2.632148 2.868804 1.082097 0.000000 16 H 3.900618 3.034408 3.199545 1.081296 1.794969 17 C 2.407476 3.331961 4.338790 2.938242 2.725513 18 H 2.878274 4.071803 5.104096 4.017249 3.752554 19 H 2.354080 3.077625 3.773509 2.710024 2.118779 16 17 18 19 16 H 0.000000 17 C 4.018695 0.000000 18 H 5.096462 1.082091 0.000000 19 H 3.735490 1.081427 1.799963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863667 0.6625131 0.5770088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8116494184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -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) = -0.783869991955E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-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 0.000084989 -0.000149312 -0.000466553 2 6 -0.000076511 0.000023517 -0.000019018 3 6 -0.000556065 0.000155970 0.000644552 4 6 -0.000833333 0.000179579 0.000714289 5 6 -0.000738334 -0.000047093 0.000366439 6 6 -0.000225274 -0.000182351 -0.000264927 7 1 0.000041883 -0.000016977 -0.000082097 8 1 0.000013774 0.000006448 -0.000015823 9 1 -0.000085705 -0.000008540 0.000043494 10 1 -0.000002513 -0.000028790 -0.000054152 11 8 0.002149916 0.000203521 -0.002155138 12 16 0.003387928 0.000508137 -0.002785547 13 8 0.000291778 -0.001365247 -0.000309392 14 6 -0.001245630 0.000202095 0.001937105 15 1 -0.000086921 0.000041981 0.000090923 16 1 -0.000123003 0.000023156 0.000230431 17 6 -0.001667263 0.000408696 0.001773015 18 1 -0.000219490 0.000000378 0.000278715 19 1 -0.000110227 0.000044833 0.000073684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387928 RMS 0.000894559 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006718760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.42345 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762957 -1.149552 -0.453469 2 6 0 -1.620679 -1.557193 0.135756 3 6 0 -0.653348 -0.604757 0.701818 4 6 0 -0.971056 0.836907 0.574135 5 6 0 -2.218438 1.198352 -0.113892 6 6 0 -3.068868 0.267307 -0.590102 7 1 0 -3.489906 -1.858400 -0.849164 8 1 0 -1.378936 -2.614853 0.237338 9 1 0 -2.424629 2.264523 -0.217447 10 1 0 -3.997533 0.535384 -1.089870 11 8 0 1.527427 1.184162 -0.657612 12 16 0 2.014763 -0.152149 -0.656085 13 8 0 3.223591 -0.704228 -0.161761 14 6 0 0.486479 -1.054306 1.269192 15 1 0 1.167010 -0.435730 1.838961 16 1 0 0.742984 -2.103042 1.326942 17 6 0 -0.141693 1.806013 1.010602 18 1 0 -0.326585 2.859135 0.845013 19 1 0 0.775928 1.625619 1.553408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466160 1.470813 0.000000 4 C 2.865816 2.519108 1.481768 0.000000 5 C 2.434022 2.830666 2.523111 1.469689 0.000000 6 C 1.455932 2.439861 2.874768 2.465909 1.347907 7 H 1.089722 2.134198 3.467452 3.954120 3.391310 8 H 2.130690 1.089680 2.186940 3.492055 3.920288 9 H 3.438907 3.921302 3.495033 2.185764 1.090853 10 H 2.183618 3.395655 3.961520 3.466899 2.134769 11 O 4.888281 4.249121 3.131143 2.807170 3.785147 12 S 4.884923 3.977134 3.027799 3.377394 4.476362 13 O 6.010173 4.927780 3.973200 4.528985 5.765222 14 C 3.679058 2.444931 1.350264 2.486805 3.782058 15 H 4.605369 3.453953 2.152990 2.791186 4.236167 16 H 4.046064 2.702550 2.141350 3.485392 4.663177 17 C 4.213062 3.776759 2.483736 1.348151 2.438567 18 H 4.867395 4.656358 3.482215 2.139654 2.693846 19 H 4.924717 4.228919 2.782555 2.152439 3.453791 6 7 8 9 10 6 C 0.000000 7 H 2.182433 0.000000 8 H 3.442001 2.491767 0.000000 9 H 2.131382 4.304924 5.010850 0.000000 10 H 1.088141 2.458826 4.306103 2.495009 0.000000 11 O 4.687335 5.870903 4.866250 4.120640 5.579690 12 S 5.101333 5.766276 4.287226 5.073550 6.067007 13 O 6.381411 6.846582 4.999303 6.381142 7.385300 14 C 4.224231 4.576640 2.641932 4.658248 5.310240 15 H 4.933282 5.562092 3.714244 4.941665 6.016113 16 H 4.880966 4.765778 2.439617 5.611999 5.939257 17 C 3.673993 5.300677 4.655401 2.632514 4.570993 18 H 4.036984 5.927222 5.607250 2.425731 4.755990 19 H 4.606745 6.008999 4.935290 3.713178 5.564302 11 12 13 14 15 11 O 0.000000 12 S 1.422401 0.000000 13 O 2.586282 1.417891 0.000000 14 C 3.131594 2.618440 3.108370 0.000000 15 H 2.997803 2.650350 2.881754 1.081848 0.000000 16 H 3.919122 3.058726 3.213461 1.081193 1.794963 17 C 2.440410 3.355972 4.359000 2.939879 2.724756 18 H 2.915609 4.099151 5.129805 4.019455 3.751652 19 H 2.376604 3.094678 3.789597 2.710453 2.117463 16 17 18 19 16 H 0.000000 17 C 4.020378 0.000000 18 H 5.098964 1.081975 0.000000 19 H 3.735678 1.081299 1.799700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736674 0.6590221 0.5751643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4203818332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -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) = -0.827019652229E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-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 0.000101308 -0.000144553 -0.000465388 2 6 -0.000070264 0.000030449 -0.000003326 3 6 -0.000549311 0.000161431 0.000629815 4 6 -0.000817956 0.000166045 0.000691712 5 6 -0.000732224 -0.000053559 0.000378668 6 6 -0.000219967 -0.000181041 -0.000245972 7 1 0.000044924 -0.000016062 -0.000082202 8 1 0.000014127 0.000007313 -0.000012700 9 1 -0.000086245 -0.000009515 0.000047471 10 1 -0.000003219 -0.000028224 -0.000049919 11 8 0.002026080 0.000211532 -0.001942695 12 16 0.003175663 0.000461143 -0.002567909 13 8 0.000251689 -0.001319700 -0.000304872 14 6 -0.001126808 0.000248964 0.001735991 15 1 -0.000083067 0.000044118 0.000089478 16 1 -0.000107762 0.000027279 0.000204147 17 6 -0.001519644 0.000354531 0.001580876 18 1 -0.000193144 0.000000690 0.000239041 19 1 -0.000104180 0.000039158 0.000077784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175663 RMS 0.000829039 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006102019 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.69275 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762034 -1.150783 -0.457154 2 6 0 -1.621327 -1.556986 0.135700 3 6 0 -0.657476 -0.603555 0.706873 4 6 0 -0.977341 0.838437 0.579655 5 6 0 -2.224337 1.197949 -0.110874 6 6 0 -3.070642 0.265917 -0.592014 7 1 0 -3.485919 -1.860272 -0.857199 8 1 0 -1.377611 -2.614308 0.236232 9 1 0 -2.432824 2.263829 -0.212756 10 1 0 -3.998187 0.532697 -1.094599 11 8 0 1.539364 1.185245 -0.668697 12 16 0 2.023875 -0.150682 -0.663533 13 8 0 3.225187 -0.712120 -0.163504 14 6 0 0.477687 -1.052196 1.282499 15 1 0 1.160161 -0.430726 1.846344 16 1 0 0.733880 -2.100652 1.344770 17 6 0 -0.153573 1.808469 1.022675 18 1 0 -0.344079 2.861791 0.865646 19 1 0 0.767279 1.628434 1.559893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466492 1.471149 0.000000 4 C 2.866548 2.519894 1.482511 0.000000 5 C 2.434250 2.830917 2.523724 1.470061 0.000000 6 C 1.456182 2.439889 2.875145 2.466272 1.347744 7 H 1.089688 2.134135 3.467816 3.954813 3.391358 8 H 2.130567 1.089694 2.187059 3.492793 3.920553 9 H 3.439140 3.921553 3.495635 2.185883 1.090846 10 H 2.183693 3.395567 3.961909 3.467292 2.134671 11 O 4.899368 4.261087 3.149302 2.830630 3.804836 12 S 4.893641 3.987978 3.045119 3.395758 4.491275 13 O 6.010447 4.928694 3.980504 4.540678 5.774812 14 C 3.678574 2.444550 1.349526 2.487085 3.782272 15 H 4.605236 3.454192 2.152224 2.790017 4.235341 16 H 4.046059 2.702669 2.141047 3.485961 4.663766 17 C 4.213210 3.777211 2.484252 1.347525 2.438388 18 H 4.867963 4.657229 3.483109 2.139340 2.693944 19 H 4.924284 4.228554 2.781967 2.151432 3.453483 6 7 8 9 10 6 C 0.000000 7 H 2.182534 0.000000 8 H 3.442098 2.491811 0.000000 9 H 2.131268 4.304942 5.011116 0.000000 10 H 1.088165 2.458674 4.306062 2.494961 0.000000 11 O 4.701405 5.879131 4.874858 4.141196 5.592110 12 S 5.112023 5.772178 4.295246 5.088736 6.076024 13 O 6.385738 6.843859 4.996384 6.393104 7.388751 14 C 4.223963 4.576185 2.641401 4.658635 5.309984 15 H 4.932606 5.562266 3.714940 4.940654 6.015471 16 H 4.881206 4.765831 2.439486 5.612717 5.939487 17 C 3.673688 5.300766 4.655934 2.632229 4.570723 18 H 4.037015 5.927667 5.608209 2.425565 4.756023 19 H 4.606169 6.008585 4.934925 3.713040 5.563869 11 12 13 14 15 11 O 0.000000 12 S 1.421084 0.000000 13 O 2.587897 1.417177 0.000000 14 C 3.152851 2.643950 3.123353 0.000000 15 H 3.013401 2.669066 2.895341 1.081627 0.000000 16 H 3.937000 3.082167 3.226379 1.081097 1.794978 17 C 2.472890 3.379771 4.379088 2.940987 2.723660 18 H 2.951673 4.125602 5.154769 4.020990 3.750357 19 H 2.399822 3.112541 3.806521 2.710459 2.115786 16 17 18 19 16 H 0.000000 17 C 4.021510 0.000000 18 H 5.100725 1.081868 0.000000 19 H 3.735435 1.081195 1.799518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612642 0.6555090 0.5732882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0320458327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -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) = -0.866766558408E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-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 0.000113399 -0.000138728 -0.000454851 2 6 -0.000063201 0.000035518 0.000008413 3 6 -0.000534238 0.000163482 0.000606040 4 6 -0.000793755 0.000153741 0.000662587 5 6 -0.000718337 -0.000058661 0.000382524 6 6 -0.000212888 -0.000177479 -0.000224817 7 1 0.000046892 -0.000014834 -0.000080451 8 1 0.000014305 0.000007937 -0.000010051 9 1 -0.000085657 -0.000010476 0.000049873 10 1 -0.000003825 -0.000027459 -0.000045470 11 8 0.001910239 0.000215667 -0.001741119 12 16 0.002953307 0.000409401 -0.002352581 13 8 0.000212588 -0.001261067 -0.000297479 14 6 -0.001012817 0.000278231 0.001545281 15 1 -0.000078462 0.000044692 0.000086483 16 1 -0.000093443 0.000029574 0.000178948 17 6 -0.001385495 0.000313610 0.001403912 18 1 -0.000170474 0.000001816 0.000204011 19 1 -0.000098139 0.000035035 0.000078748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953307 RMS 0.000764703 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005659459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.96205 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760963 -1.152052 -0.461047 2 6 0 -1.621940 -1.556725 0.135739 3 6 0 -0.661837 -0.602211 0.712127 4 6 0 -0.983974 0.839963 0.585378 5 6 0 -2.230577 1.197490 -0.107568 6 6 0 -3.072527 0.264411 -0.593916 7 1 0 -3.481516 -1.862251 -0.865732 8 1 0 -1.376156 -2.613676 0.235265 9 1 0 -2.441629 2.263042 -0.207475 10 1 0 -3.998968 0.529845 -1.099289 11 8 0 1.551614 1.186477 -0.679495 12 16 0 2.033064 -0.149269 -0.670954 13 8 0 3.226690 -0.720311 -0.165336 14 6 0 0.469122 -1.049701 1.295377 15 1 0 1.153026 -0.425463 1.854036 16 1 0 0.725299 -2.097818 1.361749 17 6 0 -0.165348 1.810880 1.034343 18 1 0 -0.360937 2.864270 0.884891 19 1 0 0.758168 1.631293 1.566952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466778 1.471434 0.000000 4 C 2.867197 2.520574 1.483140 0.000000 5 C 2.434462 2.831137 2.524236 1.470380 0.000000 6 C 1.456397 2.439905 2.875449 2.466586 1.347609 7 H 1.089655 2.134084 3.468130 3.955426 3.391412 8 H 2.130466 1.089706 2.187154 3.493424 3.920785 9 H 3.439352 3.921774 3.496142 2.185985 1.090838 10 H 2.183755 3.395487 3.962224 3.467631 2.134588 11 O 4.910678 4.273314 3.167867 2.854677 3.825205 12 S 4.902278 3.998842 3.062770 3.414596 4.506639 13 O 6.010477 4.929447 3.988048 4.552770 5.784726 14 C 3.678172 2.444253 1.348887 2.487251 3.782393 15 H 4.605090 3.454379 2.151494 2.788828 4.234458 16 H 4.046119 2.702852 2.140793 3.486391 4.664241 17 C 4.213357 3.777554 2.484620 1.346996 2.438314 18 H 4.868523 4.657956 3.483803 2.139089 2.694194 19 H 4.923827 4.228090 2.781309 2.150522 3.453229 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491862 0.000000 9 H 2.131172 4.304963 5.011351 0.000000 10 H 1.088187 2.458542 4.306031 2.494916 0.000000 11 O 4.715953 5.887429 4.883625 4.162666 5.605029 12 S 5.122901 5.777788 4.303175 5.104599 6.085234 13 O 6.390109 6.840658 4.993146 6.405624 7.392245 14 C 4.223695 4.575825 2.641005 4.658896 5.309729 15 H 4.931905 5.562417 3.715570 4.939578 6.014797 16 H 4.881417 4.765968 2.439506 5.613288 5.939698 17 C 3.673484 5.300863 4.656316 2.632113 4.570566 18 H 4.037184 5.928127 5.608973 2.425700 4.756236 19 H 4.605641 6.008138 4.934419 3.713004 5.563485 11 12 13 14 15 11 O 0.000000 12 S 1.419889 0.000000 13 O 2.589610 1.416504 0.000000 14 C 3.173705 2.668923 3.137891 0.000000 15 H 3.029192 2.688183 2.909447 1.081433 0.000000 16 H 3.954247 3.104669 3.238282 1.081009 1.795012 17 C 2.505011 3.403416 4.399100 2.941703 2.722358 18 H 2.986661 4.151302 5.179118 4.022023 3.748822 19 H 2.423622 3.131132 3.824195 2.710172 2.113900 16 17 18 19 16 H 0.000000 17 C 4.022234 0.000000 18 H 5.101923 1.081768 0.000000 19 H 3.734897 1.081112 1.799398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491518 0.6519837 0.5713806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6467220980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -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) = -0.903281198487E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 0.000121025 -0.000132199 -0.000436407 2 6 -0.000055315 0.000039236 0.000015940 3 6 -0.000512486 0.000163006 0.000575025 4 6 -0.000763005 0.000142791 0.000628563 5 6 -0.000698311 -0.000062654 0.000378908 6 6 -0.000205098 -0.000172380 -0.000202282 7 1 0.000047808 -0.000013442 -0.000077135 8 1 0.000014422 0.000008390 -0.000007998 9 1 -0.000084093 -0.000011406 0.000050806 10 1 -0.000004378 -0.000026562 -0.000040959 11 8 0.001803245 0.000216816 -0.001555033 12 16 0.002731327 0.000356368 -0.002146877 13 8 0.000175701 -0.001194759 -0.000287771 14 6 -0.000906863 0.000293722 0.001369783 15 1 -0.000073508 0.000044102 0.000082548 16 1 -0.000080510 0.000030497 0.000155771 17 6 -0.001266183 0.000283126 0.001245506 18 1 -0.000151426 0.000003189 0.000174045 19 1 -0.000092352 0.000032160 0.000077568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731327 RMS 0.000703403 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379746 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.23135 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759762 -1.153355 -0.465091 2 6 0 -1.622503 -1.556413 0.135849 3 6 0 -0.666381 -0.600737 0.717523 4 6 0 -0.990913 0.841494 0.591266 5 6 0 -2.237130 1.196973 -0.104011 6 6 0 -3.074523 0.262797 -0.595779 7 1 0 -3.476753 -1.864325 -0.874637 8 1 0 -1.374559 -2.612962 0.234402 9 1 0 -2.450997 2.262160 -0.201689 10 1 0 -3.999885 0.526833 -1.103898 11 8 0 1.564217 1.187851 -0.689998 12 16 0 2.042294 -0.147927 -0.678334 13 8 0 3.228089 -0.728761 -0.167249 14 6 0 0.460789 -1.046881 1.307814 15 1 0 1.145661 -0.419997 1.861980 16 1 0 0.717239 -2.094609 1.377844 17 6 0 -0.177073 1.813296 1.045635 18 1 0 -0.377315 2.866646 0.902878 19 1 0 0.748634 1.634267 1.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467024 1.471676 0.000000 4 C 2.867776 2.521164 1.483675 0.000000 5 C 2.434659 2.831331 2.524664 1.470657 0.000000 6 C 1.456585 2.439911 2.875691 2.466860 1.347497 7 H 1.089625 2.134042 3.468403 3.955974 3.391471 8 H 2.130383 1.089717 2.187229 3.493966 3.920989 9 H 3.439544 3.921969 3.496568 2.186074 1.090828 10 H 2.183807 3.395414 3.962479 3.467925 2.134518 11 O 4.922258 4.285813 3.186806 2.879287 3.846258 12 S 4.910815 4.009671 3.080646 3.433830 4.522397 13 O 6.010270 4.930022 3.995762 4.565197 5.794918 14 C 3.677836 2.444019 1.348332 2.487336 3.782446 15 H 4.604932 3.454519 2.150801 2.787655 4.233555 16 H 4.046221 2.703072 2.140580 3.486716 4.664622 17 C 4.213502 3.777819 2.484881 1.346546 2.438314 18 H 4.869066 4.658570 3.484344 2.138889 2.694540 19 H 4.923365 4.227575 2.780627 2.149703 3.453019 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131091 4.304987 5.011558 0.000000 10 H 1.088207 2.458427 4.306007 2.494874 0.000000 11 O 4.731016 5.895867 4.892555 4.185037 5.618495 12 S 5.133939 5.783116 4.310959 5.121072 6.094616 13 O 6.394509 6.837017 4.989579 6.418631 7.395772 14 C 4.223429 4.575537 2.640705 4.659061 5.309477 15 H 4.931201 5.562541 3.716129 4.938487 6.014114 16 H 4.881599 4.766159 2.439625 5.613741 5.939888 17 C 3.673351 5.300965 4.656590 2.632115 4.570489 18 H 4.037442 5.928588 5.609586 2.426032 4.756563 19 H 4.605159 6.007679 4.933833 3.713040 5.563142 11 12 13 14 15 11 O 0.000000 12 S 1.418802 0.000000 13 O 2.591359 1.415869 0.000000 14 C 3.194188 2.693336 3.151977 0.000000 15 H 3.045153 2.707613 2.923971 1.081264 0.000000 16 H 3.970880 3.126213 3.249187 1.080928 1.795065 17 C 2.536867 3.426960 4.419081 2.942145 2.720964 18 H 3.020786 4.176409 5.202986 4.022695 3.747179 19 H 2.447922 3.150388 3.842554 2.709709 2.111940 16 17 18 19 16 H 0.000000 17 C 4.022671 0.000000 18 H 5.102713 1.081675 0.000000 19 H 3.734189 1.081046 1.799323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373248 0.6484548 0.5694419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2644503988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936789413748E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 0.000124380 -0.000125272 -0.000411826 2 6 -0.000046654 0.000041944 0.000019488 3 6 -0.000485880 0.000160702 0.000538803 4 6 -0.000727792 0.000133166 0.000591239 5 6 -0.000673539 -0.000065651 0.000368878 6 6 -0.000197382 -0.000166352 -0.000179045 7 1 0.000047748 -0.000012017 -0.000072623 8 1 0.000014552 0.000008724 -0.000006573 9 1 -0.000081712 -0.000012263 0.000050440 10 1 -0.000004929 -0.000025594 -0.000036485 11 8 0.001704683 0.000215655 -0.001386604 12 16 0.002516954 0.000304891 -0.001954981 13 8 0.000141633 -0.001125067 -0.000276303 14 6 -0.000810522 0.000299220 0.001211699 15 1 -0.000068523 0.000042729 0.000078105 16 1 -0.000069138 0.000030486 0.000135068 17 6 -0.001161327 0.000260079 0.001106661 18 1 -0.000135593 0.000004458 0.000148960 19 1 -0.000086960 0.000030161 0.000075098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516954 RMS 0.000646185 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.50066 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758454 -1.154690 -0.469227 2 6 0 -1.623001 -1.556050 0.136000 3 6 0 -0.671061 -0.599140 0.723005 4 6 0 -0.998119 0.843036 0.597276 5 6 0 -2.243968 1.196398 -0.100249 6 6 0 -3.076637 0.261079 -0.597578 7 1 0 -3.471695 -1.866485 -0.883777 8 1 0 -1.372800 -2.612166 0.233595 9 1 0 -2.460870 2.261180 -0.195497 10 1 0 -4.000957 0.523663 -1.108379 11 8 0 1.577200 1.189363 -0.700206 12 16 0 2.051539 -0.146668 -0.685663 13 8 0 3.229374 -0.737436 -0.169230 14 6 0 0.452688 -1.043784 1.319808 15 1 0 1.138111 -0.414374 1.870129 16 1 0 0.709685 -2.091082 1.393058 17 6 0 -0.188798 1.815754 1.056591 18 1 0 -0.393356 2.868973 0.919760 19 1 0 0.738703 1.637406 1.582405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467237 1.471883 0.000000 4 C 2.868295 2.521680 1.484132 0.000000 5 C 2.434841 2.831498 2.525023 1.470899 0.000000 6 C 1.456748 2.439908 2.875884 2.467101 1.347403 7 H 1.089595 2.134007 3.468640 3.956464 3.391531 8 H 2.130313 1.089728 2.187289 3.494435 3.921166 9 H 3.439717 3.922138 3.496927 2.186152 1.090817 10 H 2.183850 3.395345 3.962684 3.468183 2.134457 11 O 4.934149 4.298583 3.206080 2.904423 3.867987 12 S 4.919247 4.020415 3.098650 3.453385 4.538493 13 O 6.009840 4.930399 4.003573 4.577895 5.805337 14 C 3.677550 2.443829 1.347848 2.487365 3.782450 15 H 4.604766 3.454615 2.150148 2.786524 4.232663 16 H 4.046346 2.703308 2.140402 3.486964 4.664928 17 C 4.213643 3.778027 2.485070 1.346161 2.438361 18 H 4.869583 4.659092 3.484773 2.138727 2.694938 19 H 4.922916 4.227044 2.779955 2.148966 3.452846 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 H 2.131020 4.305011 5.011739 0.000000 10 H 1.088226 2.458328 4.305988 2.494832 0.000000 11 O 4.746624 5.904511 4.901644 4.208270 5.632548 12 S 5.145115 5.788190 4.318544 5.138077 6.104158 13 O 6.398928 6.832983 4.985668 6.432050 7.399328 14 C 4.223170 4.575304 2.640471 4.659159 5.309231 15 H 4.930509 5.562638 3.716613 4.937415 6.013439 16 H 4.881754 4.766378 2.439800 5.614100 5.940053 17 C 3.673269 5.301069 4.656787 2.632193 4.570465 18 H 4.037750 5.929037 5.610082 2.426484 4.756954 19 H 4.604718 6.007227 4.933215 3.713126 5.562835 11 12 13 14 15 11 O 0.000000 12 S 1.417811 0.000000 13 O 2.593100 1.415275 0.000000 14 C 3.214332 2.717179 3.165607 0.000000 15 H 3.061273 2.727286 2.938831 1.081117 0.000000 16 H 3.986936 3.146808 3.259131 1.080854 1.795131 17 C 2.568550 3.450458 4.439067 2.942405 2.719560 18 H 3.054255 4.201070 5.226495 4.023120 3.745526 19 H 2.472678 3.170268 3.861546 2.709160 2.110004 16 17 18 19 16 H 0.000000 17 C 4.022916 0.000000 18 H 5.103220 1.081590 0.000000 19 H 3.733406 1.080994 1.799282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257789 0.6449294 0.5674731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8852670278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967539709450E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 0.000123962 -0.000118199 -0.000382989 2 6 -0.000037423 0.000043843 0.000019698 3 6 -0.000456193 0.000157111 0.000499459 4 6 -0.000689919 0.000124709 0.000552091 5 6 -0.000645245 -0.000067703 0.000353659 6 6 -0.000190195 -0.000159880 -0.000155760 7 1 0.000046846 -0.000010651 -0.000067311 8 1 0.000014731 0.000008978 -0.000005731 9 1 -0.000078676 -0.000012997 0.000048989 10 1 -0.000005506 -0.000024600 -0.000032130 11 8 0.001613641 0.000212610 -0.001236319 12 16 0.002314832 0.000257114 -0.001778880 13 8 0.000110480 -0.001055095 -0.000263642 14 6 -0.000724269 0.000297914 0.001071402 15 1 -0.000063711 0.000040900 0.000073501 16 1 -0.000059307 0.000029904 0.000116957 17 6 -0.001069570 0.000241899 0.000986756 18 1 -0.000122453 0.000005449 0.000128262 19 1 -0.000082026 0.000028694 0.000071986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314832 RMS 0.000593535 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229644 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.76997 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757065 -1.156055 -0.473393 2 6 0 -1.623418 -1.555639 0.136162 3 6 0 -0.675831 -0.597430 0.728514 4 6 0 -1.005553 0.844595 0.603364 5 6 0 -2.251055 1.195765 -0.096334 6 6 0 -3.078874 0.259263 -0.599284 7 1 0 -3.466412 -1.868724 -0.893020 8 1 0 -1.370858 -2.611292 0.232791 9 1 0 -2.471179 2.260102 -0.189007 10 1 0 -4.002200 0.520340 -1.112687 11 8 0 1.590579 1.191006 -0.710125 12 16 0 2.060778 -0.145498 -0.692935 13 8 0 3.230533 -0.746305 -0.171267 14 6 0 0.444814 -1.040451 1.331370 15 1 0 1.130409 -0.408627 1.878449 16 1 0 0.702613 -2.087284 1.407418 17 6 0 -0.200564 1.818277 1.067258 18 1 0 -0.409185 2.871290 0.935696 19 1 0 0.728392 1.640740 1.590689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467423 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876037 2.467314 1.347323 7 H 1.089567 2.133979 3.468847 3.956904 3.391591 8 H 2.130254 1.089738 2.187337 3.494843 3.921320 9 H 3.439874 3.922284 3.497229 2.186223 1.090805 10 H 2.183886 3.395279 3.962848 3.468410 2.134405 11 O 4.946387 4.311617 3.225648 2.930044 3.890362 12 S 4.927579 4.031030 3.116695 3.473192 4.554868 13 O 6.009202 4.930556 4.011415 4.590800 5.815931 14 C 3.677304 2.443670 1.347423 2.487359 3.782421 15 H 4.604592 3.454673 2.149535 2.785451 4.231801 16 H 4.046481 2.703545 2.140253 3.487154 4.665172 17 C 4.213781 3.778195 2.485210 1.345831 2.438438 18 H 4.870070 4.659540 3.485118 2.138596 2.695358 19 H 4.922490 4.226523 2.779315 2.148306 3.452702 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011896 0.000000 10 H 1.088244 2.458241 4.305972 2.494791 0.000000 11 O 4.762796 5.913422 4.910873 4.232306 5.647215 12 S 5.156416 5.793045 4.325880 5.155530 6.113857 13 O 6.403357 6.828604 4.981390 6.445799 7.402911 14 C 4.222921 4.575110 2.640281 4.659207 5.308995 15 H 4.929838 5.562705 3.717024 4.936388 6.012783 16 H 4.881882 4.766608 2.440003 5.614382 5.940194 17 C 3.673221 5.301172 4.656931 2.632318 4.570474 18 H 4.038080 5.929466 5.610490 2.427000 4.757373 19 H 4.604317 6.006790 4.932597 3.713244 5.562557 11 12 13 14 15 11 O 0.000000 12 S 1.416907 0.000000 13 O 2.594800 1.414720 0.000000 14 C 3.234174 2.740455 3.178784 0.000000 15 H 3.077547 2.747151 2.953961 1.080990 0.000000 16 H 4.002456 3.166485 3.268157 1.080788 1.795208 17 C 2.600145 3.473955 4.459087 2.942549 2.718202 18 H 3.087254 4.225419 5.249753 4.023380 3.743926 19 H 2.497874 3.190743 3.881132 2.708588 2.108157 16 17 18 19 16 H 0.000000 17 C 4.023039 0.000000 18 H 5.103535 1.081511 0.000000 19 H 3.732615 1.080953 1.799263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145100 0.6414134 0.5654757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5092263457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 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) = -0.995782862742E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-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 0.000120474 -0.000111172 -0.000351723 2 6 -0.000027924 0.000045072 0.000017444 3 6 -0.000425019 0.000152609 0.000458916 4 6 -0.000650861 0.000117228 0.000512481 5 6 -0.000614491 -0.000068856 0.000334573 6 6 -0.000183679 -0.000153316 -0.000133083 7 1 0.000045261 -0.000009407 -0.000061569 8 1 0.000014953 0.000009180 -0.000005361 9 1 -0.000075149 -0.000013563 0.000046701 10 1 -0.000006110 -0.000023610 -0.000027970 11 8 0.001529087 0.000208037 -0.001103576 12 16 0.002127523 0.000214399 -0.001619132 13 8 0.000082110 -0.000986923 -0.000250298 14 6 -0.000647846 0.000292227 0.000948191 15 1 -0.000059208 0.000038839 0.000068920 16 1 -0.000050901 0.000029006 0.000101336 17 6 -0.000989185 0.000226650 0.000884175 18 1 -0.000111477 0.000006103 0.000111311 19 1 -0.000077558 0.000027497 0.000068663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127523 RMS 0.000545561 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005306542 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 4.03929 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755621 -1.157447 -0.477536 2 6 0 -1.623742 -1.555179 0.136309 3 6 0 -0.680651 -0.595615 0.734002 4 6 0 -1.013176 0.846172 0.609491 5 6 0 -2.258354 1.195076 -0.092315 6 6 0 -3.081239 0.257354 -0.600873 7 1 0 -3.460970 -1.871033 -0.902244 8 1 0 -1.368714 -2.610340 0.231940 9 1 0 -2.481850 2.258926 -0.182329 10 1 0 -4.003632 0.516869 -1.116779 11 8 0 1.604361 1.192774 -0.719764 12 16 0 2.069995 -0.144419 -0.700146 13 8 0 3.231557 -0.755344 -0.173349 14 6 0 0.437161 -1.036914 1.342515 15 1 0 1.122579 -0.402776 1.886916 16 1 0 0.695996 -2.083252 1.420970 17 6 0 -0.212404 1.820875 1.077686 18 1 0 -0.424899 2.873618 0.950839 19 1 0 0.717708 1.644278 1.599314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467586 1.472216 0.000000 4 C 2.869187 2.522534 1.484865 0.000000 5 C 2.435166 2.831767 2.525573 1.471303 0.000000 6 C 1.457018 2.439880 2.876156 2.467503 1.347254 7 H 1.089540 2.133955 3.469029 3.957302 3.391651 8 H 2.130203 1.089747 2.187376 3.495200 3.921452 9 H 3.440015 3.922407 3.497483 2.186289 1.090794 10 H 2.183917 3.395215 3.962980 3.468612 2.134358 11 O 4.958997 4.324899 3.245466 2.956103 3.913344 12 S 4.935824 4.041484 3.134711 3.493188 4.571467 13 O 6.008371 4.930472 4.019225 4.603851 5.826647 14 C 3.677088 2.443533 1.347048 2.487330 3.782369 15 H 4.604412 3.454698 2.148962 2.784446 4.230981 16 H 4.046616 2.703775 2.140127 3.487304 4.665367 17 C 4.213915 3.778334 2.485317 1.345545 2.438532 18 H 4.870524 4.659927 3.485399 2.138487 2.695780 19 H 4.922091 4.226026 2.778721 2.147715 3.452583 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492084 0.000000 9 H 2.130900 4.305057 5.012030 0.000000 10 H 1.088262 2.458166 4.305957 2.494750 0.000000 11 O 4.779539 5.922650 4.920222 4.257069 5.662512 12 S 5.167832 5.797725 4.332929 5.173345 6.123710 13 O 6.407787 6.823926 4.976722 6.459793 7.406520 14 C 4.222681 4.574945 2.640120 4.659221 5.308767 15 H 4.929195 5.562744 3.717368 4.935418 6.012152 16 H 4.881986 4.766836 2.440213 5.614605 5.940311 17 C 3.673197 5.301273 4.657039 2.632473 4.570505 18 H 4.038415 5.929870 5.610828 2.427543 4.757798 19 H 4.603952 6.006375 4.932002 3.713383 5.562307 11 12 13 14 15 11 O 0.000000 12 S 1.416081 0.000000 13 O 2.596440 1.414203 0.000000 14 C 3.253745 2.763178 3.191515 0.000000 15 H 3.093974 2.767171 2.969307 1.080880 0.000000 16 H 4.017488 3.185291 3.276318 1.080728 1.795293 17 C 2.631724 3.497486 4.479158 2.942623 2.716921 18 H 3.119943 4.249563 5.272839 4.023533 3.742417 19 H 2.523516 3.211796 3.901276 2.708033 2.106435 16 17 18 19 16 H 0.000000 17 C 4.023089 0.000000 18 H 5.103723 1.081439 0.000000 19 H 3.731857 1.080921 1.799262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035133 0.6379116 0.5634519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1364080076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 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) = -0.102175975564E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-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 0.000114705 -0.000104335 -0.000319623 2 6 -0.000018543 0.000045727 0.000013684 3 6 -0.000393670 0.000147460 0.000418830 4 6 -0.000611751 0.000110521 0.000473586 5 6 -0.000582209 -0.000069182 0.000312951 6 6 -0.000177746 -0.000146881 -0.000111682 7 1 0.000043172 -0.000008313 -0.000055719 8 1 0.000015183 0.000009347 -0.000005323 9 1 -0.000071289 -0.000013931 0.000043822 10 1 -0.000006710 -0.000022640 -0.000024088 11 8 0.001450083 0.000202236 -0.000987096 12 16 0.001956042 0.000177415 -0.001475417 13 8 0.000056261 -0.000921760 -0.000236720 14 6 -0.000580581 0.000283826 0.000840728 15 1 -0.000055071 0.000036689 0.000064474 16 1 -0.000043765 0.000027957 0.000087989 17 6 -0.000918385 0.000213032 0.000796782 18 1 -0.000102204 0.000006437 0.000097453 19 1 -0.000073522 0.000026396 0.000065370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956042 RMS 0.000502127 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005446880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.30860 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754148 -1.158865 -0.481609 2 6 0 -1.623963 -1.554673 0.136419 3 6 0 -0.685490 -0.593703 0.739428 4 6 0 -1.020955 0.847766 0.615619 5 6 0 -2.265826 1.194333 -0.088243 6 6 0 -3.083735 0.255358 -0.602329 7 1 0 -3.455430 -1.873407 -0.911346 8 1 0 -1.366353 -2.609311 0.231000 9 1 0 -2.492809 2.257657 -0.175568 10 1 0 -4.005261 0.513255 -1.120624 11 8 0 1.618538 1.194660 -0.729138 12 16 0 2.079179 -0.143426 -0.707295 13 8 0 3.232432 -0.764533 -0.175464 14 6 0 0.429720 -1.033198 1.353264 15 1 0 1.114640 -0.396840 1.895509 16 1 0 0.689804 -2.079015 1.433770 17 6 0 -0.224339 1.823550 1.087923 18 1 0 -0.440571 2.875967 0.965329 19 1 0 0.706658 1.648014 1.608276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467729 1.472350 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831872 2.525782 1.471474 0.000000 6 C 1.457130 2.439856 2.876247 2.467673 1.347195 7 H 1.089514 2.133934 3.469188 3.957661 3.391708 8 H 2.130160 1.089757 2.187407 3.495513 3.921566 9 H 3.440142 3.922511 3.497695 2.186350 1.090781 10 H 2.183943 3.395153 3.963083 3.468793 2.134317 11 O 4.971995 4.338414 3.265497 2.982554 3.936881 12 S 4.943997 4.051756 3.152642 3.513317 4.588235 13 O 6.007360 4.930128 4.026950 4.616993 5.837432 14 C 3.676896 2.443412 1.346716 2.487288 3.782302 15 H 4.604225 3.454695 2.148429 2.783509 4.230207 16 H 4.046747 2.703992 2.140023 3.487422 4.665521 17 C 4.214044 3.778452 2.485401 1.345296 2.438637 18 H 4.870948 4.660266 3.485631 2.138397 2.696193 19 H 4.921724 4.225561 2.778177 2.147187 3.452487 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492139 0.000000 9 H 2.130849 4.305078 5.012143 0.000000 10 H 1.088278 2.458102 4.305943 2.494710 0.000000 11 O 4.796847 5.932233 4.929669 4.282473 5.678441 12 S 5.179356 5.802273 4.339664 5.191436 6.133717 13 O 6.412204 6.818990 4.971644 6.473950 7.410147 14 C 4.222451 4.574801 2.639979 4.659209 5.308549 15 H 4.928581 5.562754 3.717653 4.934511 6.011548 16 H 4.882069 4.767055 2.440420 5.614777 5.940406 17 C 3.673190 5.301370 4.657120 2.632645 4.570550 18 H 4.038744 5.930247 5.611113 2.428092 4.758216 19 H 4.603623 6.005987 4.931438 3.713537 5.562082 11 12 13 14 15 11 O 0.000000 12 S 1.415324 0.000000 13 O 2.598009 1.413722 0.000000 14 C 3.273078 2.785375 3.203808 0.000000 15 H 3.110556 2.787319 2.984824 1.080785 0.000000 16 H 4.032080 3.203284 3.283665 1.080675 1.795384 17 C 2.663346 3.521080 4.499288 2.942653 2.715730 18 H 3.152450 4.273587 5.295810 4.023614 3.741013 19 H 2.549620 3.233411 3.921945 2.707512 2.104846 16 17 18 19 16 H 0.000000 17 C 4.023094 0.000000 18 H 5.103825 1.081373 0.000000 19 H 3.731151 1.080895 1.799273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927828 0.6344281 0.5614043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7669139571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104569449743E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107468 -0.000097804 -0.000288022 2 6 -0.000009722 0.000045877 0.000009332 3 6 -0.000363119 0.000141856 0.000380490 4 6 -0.000573426 0.000104416 0.000436307 5 6 -0.000549225 -0.000068798 0.000290027 6 6 -0.000172114 -0.000140648 -0.000092129 7 1 0.000040753 -0.000007373 -0.000050000 8 1 0.000015372 0.000009482 -0.000005469 9 1 -0.000067240 -0.000014099 0.000040596 10 1 -0.000007265 -0.000021699 -0.000020549 11 8 0.001375813 0.000195486 -0.000885223 12 16 0.001800347 0.000146271 -0.001346937 13 8 0.000032640 -0.000860170 -0.000223261 14 6 -0.000521622 0.000273779 0.000747413 15 1 -0.000051314 0.000034525 0.000060227 16 1 -0.000037723 0.000026853 0.000076639 17 6 -0.000855508 0.000200249 0.000722280 18 1 -0.000094253 0.000006497 0.000086080 19 1 -0.000069860 0.000025298 0.000062198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800347 RMS 0.000462950 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005630198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.57792 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752666 -1.160306 -0.485574 2 6 0 -1.624075 -1.554123 0.136478 3 6 0 -0.690321 -0.591703 0.744762 4 6 0 -1.028859 0.849377 0.621723 5 6 0 -2.273435 1.193539 -0.084160 6 6 0 -3.086360 0.253280 -0.603642 7 1 0 -3.449846 -1.875839 -0.920247 8 1 0 -1.363770 -2.608208 0.229947 9 1 0 -2.503985 2.256299 -0.168814 10 1 0 -4.007091 0.509506 -1.124205 11 8 0 1.633099 1.196659 -0.738262 12 16 0 2.088324 -0.142514 -0.714386 13 8 0 3.233148 -0.773853 -0.177601 14 6 0 0.422479 -1.029325 1.363642 15 1 0 1.106605 -0.390829 1.904211 16 1 0 0.684006 -2.074599 1.445879 17 6 0 -0.236383 1.826295 1.098013 18 1 0 -0.456254 2.878339 0.979283 19 1 0 0.695252 1.651933 1.617578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467854 1.472467 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435444 2.831960 2.525956 1.471628 0.000000 6 C 1.457229 2.439827 2.876315 2.467825 1.347143 7 H 1.089489 2.133918 3.469328 3.957986 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921663 9 H 3.440257 3.922596 3.497873 2.186407 1.090769 10 H 2.183965 3.395092 3.963163 3.468955 2.134281 11 O 4.985386 4.352144 3.285708 3.009349 3.960918 12 S 4.952115 4.061837 3.170450 3.533534 4.605124 13 O 6.006177 4.929512 4.034544 4.630172 5.848233 14 C 3.676724 2.443303 1.346421 2.487237 3.782223 15 H 4.604035 3.454670 2.147933 2.782641 4.229481 16 H 4.046870 2.704194 2.139935 3.487517 4.665641 17 C 4.214169 3.778554 2.485470 1.345080 2.438749 18 H 4.871342 4.660563 3.485825 2.138320 2.696592 19 H 4.921390 4.225131 2.777683 2.146714 3.452411 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130803 4.305097 5.012238 0.000000 10 H 1.088294 2.458046 4.305928 2.494671 0.000000 11 O 4.814705 5.942196 4.939197 4.308431 5.694987 12 S 5.190980 5.806730 4.346075 5.209727 6.143872 13 O 6.416595 6.813831 4.966146 6.488189 7.413780 14 C 4.222230 4.574673 2.639852 4.659178 5.308340 15 H 4.927996 5.562738 3.717886 4.933668 6.010972 16 H 4.882132 4.767262 2.440618 5.614909 5.940482 17 C 3.673197 5.301463 4.657184 2.632827 4.570605 18 H 4.039064 5.930600 5.611353 2.428635 4.758621 19 H 4.603328 6.005627 4.930912 3.713701 5.561883 11 12 13 14 15 11 O 0.000000 12 S 1.414632 0.000000 13 O 2.599502 1.413276 0.000000 14 C 3.292204 2.807077 3.215674 0.000000 15 H 3.127295 2.807576 3.000472 1.080704 0.000000 16 H 4.046280 3.220529 3.290251 1.080628 1.795478 17 C 2.695053 3.544751 4.519469 2.942656 2.714629 18 H 3.184871 4.297551 5.318700 4.023648 3.739716 19 H 2.576201 3.255572 3.943098 2.707034 2.103389 16 17 18 19 16 H 0.000000 17 C 4.023072 0.000000 18 H 5.103871 1.081312 0.000000 19 H 3.730503 1.080876 1.799293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823100 0.6309664 0.5593359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4008609840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106779088271E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 0.000099471 -0.000091610 -0.000257892 2 6 -0.000001795 0.000045598 0.000005135 3 6 -0.000334107 0.000135904 0.000344815 4 6 -0.000536463 0.000098736 0.000401337 5 6 -0.000516209 -0.000067831 0.000266806 6 6 -0.000166481 -0.000134657 -0.000074842 7 1 0.000038163 -0.000006574 -0.000044595 8 1 0.000015469 0.000009593 -0.000005668 9 1 -0.000063121 -0.000014082 0.000037220 10 1 -0.000007719 -0.000020781 -0.000017413 11 8 0.001305632 0.000188039 -0.000796137 12 16 0.001659671 0.000120712 -0.001232615 13 8 0.000010982 -0.000802279 -0.000210213 14 6 -0.000470045 0.000262720 0.000666595 15 1 -0.000047916 0.000032395 0.000056207 16 1 -0.000032626 0.000025734 0.000067021 17 6 -0.000799083 0.000187888 0.000658403 18 1 -0.000087317 0.000006338 0.000076669 19 1 -0.000066507 0.000024156 0.000059164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659671 RMS 0.000427664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005845816 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.84724 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751192 -1.161770 -0.489405 2 6 0 -1.624081 -1.553533 0.136482 3 6 0 -0.695127 -0.589626 0.749988 4 6 0 -1.036861 0.851000 0.627783 5 6 0 -2.281146 1.192697 -0.080102 6 6 0 -3.089105 0.251125 -0.604810 7 1 0 -3.444257 -1.878323 -0.928889 8 1 0 -1.360969 -2.607034 0.228772 9 1 0 -2.515314 2.254857 -0.162141 10 1 0 -4.009114 0.505631 -1.127521 11 8 0 1.648025 1.198763 -0.747150 12 16 0 2.097426 -0.141671 -0.721425 13 8 0 3.233691 -0.783285 -0.179752 14 6 0 0.415424 -1.025318 1.373678 15 1 0 1.098486 -0.384757 1.913009 16 1 0 0.678571 -2.070027 1.457359 17 6 0 -0.248539 1.829101 1.107989 18 1 0 -0.471975 2.880728 0.992799 19 1 0 0.683503 1.656011 1.627217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467964 1.472570 0.000000 4 C 2.870240 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526100 1.471768 0.000000 6 C 1.457318 2.439795 2.876364 2.467962 1.347098 7 H 1.089465 2.133904 3.469450 3.958281 3.391818 8 H 2.130091 1.089775 2.187453 3.496035 3.921745 9 H 3.440361 3.922666 3.498020 2.186462 1.090757 10 H 2.183984 3.395033 3.963224 3.469101 2.134249 11 O 4.999165 4.366075 3.306073 3.036444 3.985396 12 S 4.960195 4.071729 3.188115 3.553803 4.622092 13 O 6.004828 4.928614 4.041971 4.643342 5.858999 14 C 3.676568 2.443204 1.346158 2.487180 3.782137 15 H 4.603842 3.454628 2.147472 2.781836 4.228802 16 H 4.046986 2.704383 2.139862 3.487593 4.665735 17 C 4.214290 3.778644 2.485527 1.344890 2.438865 18 H 4.871709 4.660826 3.485988 2.138254 2.696974 19 H 4.921088 4.224738 2.777235 2.146291 3.452353 6 7 8 9 10 6 C 0.000000 7 H 2.183050 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012317 0.000000 10 H 1.088310 2.457998 4.305913 2.494633 0.000000 11 O 4.833082 5.952547 4.948794 4.334854 5.712122 12 S 5.202691 5.811132 4.352171 5.228147 6.154165 13 O 6.420937 6.808473 4.960227 6.502436 7.417399 14 C 4.222019 4.574557 2.639736 4.659132 5.308139 15 H 4.927441 5.562701 3.718076 4.932885 6.010424 16 H 4.882179 4.767456 2.440804 5.615007 5.940540 17 C 3.673214 5.301554 4.657233 2.633015 4.570668 18 H 4.039373 5.930929 5.611558 2.429163 4.759013 19 H 4.603066 6.005298 4.930423 3.713872 5.561709 11 12 13 14 15 11 O 0.000000 12 S 1.413996 0.000000 13 O 2.600921 1.412861 0.000000 14 C 3.311156 2.828325 3.227128 0.000000 15 H 3.144196 2.827934 3.016218 1.080634 0.000000 16 H 4.060134 3.237099 3.296130 1.080586 1.795573 17 C 2.726871 3.568508 4.539688 2.942642 2.713613 18 H 3.217271 4.321491 5.341520 4.023648 3.738519 19 H 2.603267 3.278256 3.964690 2.706599 2.102052 16 17 18 19 16 H 0.000000 17 C 4.023033 0.000000 18 H 5.103876 1.081255 0.000000 19 H 3.729912 1.080860 1.799318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720838 0.6275292 0.5572502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0383695903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108823095048E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091315 -0.000085791 -0.000229891 2 6 0.000004943 0.000044941 0.000001638 3 6 -0.000307095 0.000129682 0.000312379 4 6 -0.000501203 0.000093349 0.000369038 5 6 -0.000483711 -0.000066434 0.000244070 6 6 -0.000160546 -0.000128846 -0.000060068 7 1 0.000035535 -0.000005891 -0.000039609 8 1 0.000015436 0.000009667 -0.000005816 9 1 -0.000059032 -0.000013907 0.000033851 10 1 -0.000008024 -0.000019881 -0.000014711 11 8 0.001238995 0.000180134 -0.000718005 12 16 0.001532861 0.000100243 -0.001131254 13 8 -0.000008934 -0.000747947 -0.000197798 14 6 -0.000424961 0.000251028 0.000596735 15 1 -0.000044845 0.000030309 0.000052429 16 1 -0.000028336 0.000024619 0.000058880 17 6 -0.000747846 0.000175750 0.000603123 18 1 -0.000081160 0.000006020 0.000068781 19 1 -0.000063393 0.000022955 0.000056230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532861 RMS 0.000395866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006093189 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.11656 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749736 -1.163254 -0.493086 2 6 0 -1.623985 -1.552906 0.136437 3 6 0 -0.699897 -0.587482 0.755102 4 6 0 -1.044941 0.852631 0.633786 5 6 0 -2.288927 1.191809 -0.076097 6 6 0 -3.091959 0.248899 -0.605841 7 1 0 -3.438694 -1.880854 -0.937239 8 1 0 -1.357965 -2.605795 0.227483 9 1 0 -2.526737 2.253339 -0.155605 10 1 0 -4.011314 0.501640 -1.130588 11 8 0 1.663292 1.200966 -0.755815 12 16 0 2.106485 -0.140885 -0.728421 13 8 0 3.234049 -0.792813 -0.181908 14 6 0 0.408540 -1.021196 1.383403 15 1 0 1.090294 -0.378637 1.921893 16 1 0 0.673464 -2.065322 1.468274 17 6 0 -0.260805 1.831952 1.117879 18 1 0 -0.487749 2.883127 1.005951 19 1 0 0.671431 1.660222 1.637184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468061 1.472660 0.000000 4 C 2.870533 2.523739 1.485833 0.000000 5 C 2.435682 2.832098 2.526219 1.471896 0.000000 6 C 1.457397 2.439760 2.876397 2.468087 1.347059 7 H 1.089442 2.133893 3.469558 3.958549 3.391870 8 H 2.130063 1.089784 2.187469 3.496252 3.921816 9 H 3.440455 3.922723 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963268 3.469233 2.134221 11 O 5.013320 4.380196 3.326572 3.063797 4.010254 12 S 4.968250 4.081445 3.205631 3.574097 4.639100 13 O 6.003311 4.927431 4.049208 4.656458 5.869683 14 C 3.676425 2.443112 1.345921 2.487119 3.782044 15 H 4.603648 3.454572 2.147045 2.781091 4.228167 16 H 4.047093 2.704557 2.139801 3.487655 4.665806 17 C 4.214409 3.778724 2.485573 1.344724 2.438983 18 H 4.872052 4.661059 3.486124 2.138196 2.697337 19 H 4.920818 4.224378 2.776830 2.145913 3.452312 6 7 8 9 10 6 C 0.000000 7 H 2.183093 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130721 4.305133 5.012382 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 4.851941 5.963287 4.958457 4.361661 5.729805 12 S 5.214478 5.815506 4.357975 5.246634 6.164579 13 O 6.425205 6.802930 4.953897 6.516624 7.420976 14 C 4.221816 4.574451 2.639630 4.659075 5.307946 15 H 4.926914 5.562645 3.718230 4.932160 6.009902 16 H 4.882211 4.767637 2.440979 5.615078 5.940582 17 C 3.673241 5.301642 4.657270 2.633206 4.570738 18 H 4.039671 5.931237 5.611733 2.429674 4.759390 19 H 4.602836 6.004998 4.929970 3.714048 5.561562 11 12 13 14 15 11 O 0.000000 12 S 1.413412 0.000000 13 O 2.602268 1.412476 0.000000 14 C 3.329964 2.849169 3.238187 0.000000 15 H 3.161264 2.848392 3.032030 1.080575 0.000000 16 H 4.073692 3.253073 3.301360 1.080549 1.795668 17 C 2.758809 3.592350 4.559918 2.942615 2.712676 18 H 3.249686 4.345427 5.364263 4.023623 3.737414 19 H 2.630808 3.301433 3.986665 2.706201 2.100822 16 17 18 19 16 H 0.000000 17 C 4.022982 0.000000 18 H 5.103852 1.081203 0.000000 19 H 3.729372 1.080848 1.799346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620903 0.6241192 0.5551508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6795491888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110717497536E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083428 -0.000080336 -0.000204380 2 6 0.000010346 0.000043953 -0.000000828 3 6 -0.000282338 0.000123237 0.000283442 4 6 -0.000467842 0.000088130 0.000339558 5 6 -0.000452105 -0.000064740 0.000222339 6 6 -0.000154104 -0.000123163 -0.000047874 7 1 0.000032974 -0.000005300 -0.000035098 8 1 0.000015251 0.000009700 -0.000005851 9 1 -0.000055042 -0.000013609 0.000030605 10 1 -0.000008156 -0.000018992 -0.000012440 11 8 0.001175450 0.000171976 -0.000649070 12 16 0.001418613 0.000084273 -0.001041619 13 8 -0.000027308 -0.000696899 -0.000186186 14 6 -0.000385579 0.000238912 0.000536439 15 1 -0.000042069 0.000028276 0.000048901 16 1 -0.000024733 0.000023510 0.000051991 17 6 -0.000700733 0.000163779 0.000554653 18 1 -0.000075598 0.000005593 0.000062067 19 1 -0.000060455 0.000021700 0.000053351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418613 RMS 0.000367153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006374402 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.38588 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748305 -1.164757 -0.496611 2 6 0 -1.623798 -1.552248 0.136354 3 6 0 -0.704628 -0.585285 0.760108 4 6 0 -1.053078 0.854263 0.639729 5 6 0 -2.296749 1.190877 -0.072165 6 6 0 -3.094904 0.246609 -0.606751 7 1 0 -3.433176 -1.883424 -0.945280 8 1 0 -1.354781 -2.604496 0.226100 9 1 0 -2.538205 2.251750 -0.149246 10 1 0 -4.013664 0.497544 -1.133432 11 8 0 1.678875 1.203263 -0.764265 12 16 0 2.115502 -0.140142 -0.735389 13 8 0 3.234209 -0.802420 -0.184067 14 6 0 0.401810 -1.016981 1.392852 15 1 0 1.082035 -0.372483 1.930858 16 1 0 0.668649 -2.060506 1.478691 17 6 0 -0.273171 1.834835 1.127699 18 1 0 -0.503572 2.885524 1.018790 19 1 0 0.659062 1.664537 1.647461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468146 1.472739 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832151 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876416 2.468200 1.347024 7 H 1.089420 2.133884 3.469653 3.958795 3.391920 8 H 2.130040 1.089793 2.187482 3.496445 3.921877 9 H 3.440541 3.922768 3.498242 2.186562 1.090732 10 H 2.184014 3.394917 3.963298 3.469354 2.134196 11 O 5.027830 4.394497 3.347193 3.091370 4.035435 12 S 4.976291 4.091008 3.223010 3.594396 4.656117 13 O 6.001620 4.925966 4.056236 4.669482 5.880242 14 C 3.676293 2.443028 1.345709 2.487056 3.781948 15 H 4.603456 3.454507 2.146649 2.780400 4.227573 16 H 4.047191 2.704719 2.139750 3.487704 4.665858 17 C 4.214525 3.778795 2.485610 1.344578 2.439103 18 H 4.872375 4.661268 3.486237 2.138145 2.697683 19 H 4.920579 4.224051 2.776463 2.145575 3.452287 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012435 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 O 4.871238 5.974401 4.968191 4.388774 5.747984 12 S 5.226323 5.819873 4.363527 5.265140 6.175091 13 O 6.429370 6.797208 4.947175 6.530691 7.424477 14 C 4.221620 4.574353 2.639531 4.659008 5.307759 15 H 4.926413 5.562575 3.718353 4.931487 6.009406 16 H 4.882231 4.767805 2.441142 5.615126 5.940611 17 C 3.673276 5.301729 4.657297 2.633398 4.570815 18 H 4.039957 5.931527 5.611883 2.430166 4.759753 19 H 4.602636 6.004728 4.929551 3.714229 5.561439 11 12 13 14 15 11 O 0.000000 12 S 1.412874 0.000000 13 O 2.603547 1.412117 0.000000 14 C 3.348661 2.869668 3.248875 0.000000 15 H 3.178503 2.868956 3.047886 1.080525 0.000000 16 H 4.087004 3.268537 3.306001 1.080516 1.795763 17 C 2.790859 3.616267 4.580126 2.942577 2.711807 18 H 3.282128 4.369364 5.386910 4.023578 3.736392 19 H 2.658800 3.325065 4.008959 2.705835 2.099684 16 17 18 19 16 H 0.000000 17 C 4.022922 0.000000 18 H 5.103805 1.081154 0.000000 19 H 3.728877 1.080839 1.799376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523126 0.6207382 0.5530413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3244892673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 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) = -0.112476249624E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076102 -0.000075244 -0.000181489 2 6 0.000014355 0.000042666 -0.000002139 3 6 -0.000259886 0.000116590 0.000258020 4 6 -0.000436422 0.000083007 0.000312832 5 6 -0.000421677 -0.000062871 0.000201939 6 6 -0.000147039 -0.000117539 -0.000038150 7 1 0.000030547 -0.000004774 -0.000031072 8 1 0.000014904 0.000009678 -0.000005735 9 1 -0.000051197 -0.000013225 0.000027548 10 1 -0.000008101 -0.000018106 -0.000010587 11 8 0.001114620 0.000163729 -0.000587723 12 16 0.001315603 0.000072213 -0.000962480 13 8 -0.000044296 -0.000648822 -0.000175502 14 6 -0.000351221 0.000226507 0.000484496 15 1 -0.000039556 0.000026294 0.000045631 16 1 -0.000021725 0.000022409 0.000046180 17 6 -0.000656892 0.000151985 0.000511504 18 1 -0.000070492 0.000005101 0.000056250 19 1 -0.000057627 0.000020402 0.000050476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315603 RMS 0.000341138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006699804 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.65520 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746902 -1.166276 -0.499980 2 6 0 -1.623534 -1.551564 0.136250 3 6 0 -0.709320 -0.583045 0.765021 4 6 0 -1.061256 0.855889 0.645610 5 6 0 -2.304586 1.189903 -0.068321 6 6 0 -3.097920 0.244261 -0.607558 7 1 0 -3.427714 -1.886028 -0.953015 8 1 0 -1.351448 -2.603145 0.224659 9 1 0 -2.549677 2.250096 -0.143090 10 1 0 -4.016132 0.493357 -1.136092 11 8 0 1.694747 1.205651 -0.772505 12 16 0 2.124480 -0.139425 -0.742344 13 8 0 3.234158 -0.812090 -0.186225 14 6 0 0.395212 -1.012694 1.402065 15 1 0 1.073711 -0.366313 1.939906 16 1 0 0.664085 -2.055602 1.488678 17 6 0 -0.285618 1.837733 1.137456 18 1 0 -0.519433 2.887908 1.031349 19 1 0 0.646432 1.668927 1.658016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468222 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832195 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876424 2.468302 1.346994 7 H 1.089399 2.133877 3.469737 3.959019 3.391969 8 H 2.130020 1.089802 2.187492 3.496617 3.921929 9 H 3.440620 3.922804 3.498324 2.186609 1.090719 10 H 2.184025 3.394861 3.963316 3.469465 2.134175 11 O 5.042673 4.408975 3.367931 3.119125 4.060886 12 S 4.984328 4.100448 3.240274 3.614691 4.673121 13 O 5.999747 4.924224 4.063047 4.682381 5.890634 14 C 3.676171 2.442950 1.345516 2.486991 3.781849 15 H 4.603266 3.454435 2.146282 2.779760 4.227018 16 H 4.047282 2.704869 2.139707 3.487743 4.665894 17 C 4.214639 3.778858 2.485639 1.344450 2.439224 18 H 4.872678 4.661454 3.486331 2.138099 2.698011 19 H 4.920369 4.223752 2.776127 2.145273 3.452276 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012479 0.000000 10 H 1.088353 2.457890 4.305869 2.494529 0.000000 11 O 4.890923 5.985872 4.978008 4.416126 5.766602 12 S 5.238210 5.824248 4.368877 5.283623 6.185675 13 O 6.433398 6.791307 4.940089 6.544585 7.427863 14 C 4.221432 4.574262 2.639439 4.658935 5.307578 15 H 4.925939 5.562495 3.718452 4.930863 6.008935 16 H 4.882239 4.767960 2.441295 5.615156 5.940627 17 C 3.673318 5.301814 4.657316 2.633592 4.570898 18 H 4.040232 5.931801 5.612010 2.430638 4.760103 19 H 4.602463 6.004486 4.929161 3.714412 5.561341 11 12 13 14 15 11 O 0.000000 12 S 1.412378 0.000000 13 O 2.604763 1.411783 0.000000 14 C 3.367284 2.889888 3.259221 0.000000 15 H 3.195924 2.889647 3.063769 1.080482 0.000000 16 H 4.100120 3.283588 3.310121 1.080487 1.795855 17 C 2.823000 3.640245 4.600274 2.942530 2.711000 18 H 3.314585 4.393292 5.409429 4.023518 3.735443 19 H 2.687196 3.349103 4.031501 2.705496 2.098626 16 17 18 19 16 H 0.000000 17 C 4.022854 0.000000 18 H 5.103739 1.081108 0.000000 19 H 3.728418 1.080831 1.799407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427323 0.6173877 0.5509252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9732502452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114111412652E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069483 -0.000070499 -0.000161169 2 6 0.000017022 0.000041110 -0.000002313 3 6 -0.000239706 0.000109771 0.000235959 4 6 -0.000406901 0.000077898 0.000288657 5 6 -0.000392569 -0.000060925 0.000183013 6 6 -0.000139354 -0.000111928 -0.000030681 7 1 0.000028298 -0.000004294 -0.000027511 8 1 0.000014408 0.000009595 -0.000005465 9 1 -0.000047527 -0.000012787 0.000024724 10 1 -0.000007872 -0.000017219 -0.000009103 11 8 0.001056197 0.000155579 -0.000532555 12 16 0.001222612 0.000063441 -0.000892630 13 8 -0.000060048 -0.000603402 -0.000165852 14 6 -0.000321309 0.000213895 0.000439864 15 1 -0.000037279 0.000024367 0.000042621 16 1 -0.000019229 0.000021304 0.000041285 17 6 -0.000615627 0.000140429 0.000472468 18 1 -0.000065738 0.000004579 0.000051118 19 1 -0.000054861 0.000019083 0.000047572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222612 RMS 0.000317473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007079672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.92452 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745525 -1.167810 -0.503198 2 6 0 -1.623209 -1.550861 0.136145 3 6 0 -0.713981 -0.580778 0.769861 4 6 0 -1.069463 0.857501 0.651433 5 6 0 -2.312418 1.188890 -0.064574 6 6 0 -3.100985 0.241862 -0.608286 7 1 0 -3.422310 -1.888658 -0.960456 8 1 0 -1.347999 -2.601751 0.223196 9 1 0 -2.561119 2.248382 -0.137151 10 1 0 -4.018685 0.489091 -1.138610 11 8 0 1.710882 1.208127 -0.780533 12 16 0 2.133427 -0.138720 -0.749307 13 8 0 3.233884 -0.821808 -0.188385 14 6 0 0.388720 -1.008355 1.411087 15 1 0 1.065321 -0.360145 1.949045 16 1 0 0.659730 -2.050633 1.498309 17 6 0 -0.298127 1.840632 1.147148 18 1 0 -0.535309 2.890267 1.043645 19 1 0 0.633579 1.673364 1.668806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832232 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876423 2.468396 1.346968 7 H 1.089378 2.133871 3.469811 3.959225 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921974 9 H 3.440692 3.922832 3.498390 2.186653 1.090707 10 H 2.184035 3.394807 3.963325 3.469566 2.134155 11 O 5.057821 4.423627 3.388785 3.147028 4.086553 12 S 4.992371 4.109803 3.257456 3.634974 4.690091 13 O 5.997679 4.922214 4.069640 4.695122 5.900822 14 C 3.676058 2.442877 1.345341 2.486925 3.781747 15 H 4.603082 3.454360 2.145942 2.779166 4.226499 16 H 4.047365 2.705009 2.139672 3.487773 4.665917 17 C 4.214750 3.778915 2.485660 1.344336 2.439345 18 H 4.872963 4.661620 3.486407 2.138057 2.698324 19 H 4.920184 4.223478 2.775820 2.145002 3.452277 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492449 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 O 4.910947 5.997676 4.987925 4.443654 5.785600 12 S 5.250123 5.828643 4.374084 5.302052 6.196304 13 O 6.437256 6.785218 4.932671 6.558258 7.431093 14 C 4.221250 4.574177 2.639354 4.658855 5.307402 15 H 4.925490 5.562407 3.718530 4.930283 6.008488 16 H 4.882238 4.768104 2.441438 5.615170 5.940632 17 C 3.673367 5.301898 4.657326 2.633784 4.570985 18 H 4.040497 5.932059 5.612118 2.431091 4.760441 19 H 4.602316 6.004270 4.928798 3.714596 5.561263 11 12 13 14 15 11 O 0.000000 12 S 1.411919 0.000000 13 O 2.605919 1.411470 0.000000 14 C 3.385868 2.909908 3.269260 0.000000 15 H 3.213537 2.910495 3.079676 1.080446 0.000000 16 H 4.113097 3.298329 3.313792 1.080462 1.795945 17 C 2.855195 3.664264 4.620318 2.942474 2.710249 18 H 3.347027 4.417192 5.431778 4.023444 3.734560 19 H 2.715932 3.373493 4.054211 2.705179 2.097640 16 17 18 19 16 H 0.000000 17 C 4.022779 0.000000 18 H 5.103659 1.081065 0.000000 19 H 3.727990 1.080825 1.799438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333290 0.6140688 0.5488058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6258596270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000488 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115633391836E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063616 -0.000066071 -0.000143276 2 6 0.000018470 0.000039309 -0.000001457 3 6 -0.000221663 0.000102796 0.000216971 4 6 -0.000379188 0.000072771 0.000266763 5 6 -0.000364862 -0.000058968 0.000165580 6 6 -0.000131132 -0.000106329 -0.000025146 7 1 0.000026244 -0.000003843 -0.000024379 8 1 0.000013783 0.000009442 -0.000005054 9 1 -0.000044039 -0.000012319 0.000022137 10 1 -0.000007488 -0.000016329 -0.000007942 11 8 0.000999962 0.000147629 -0.000482378 12 16 0.001138508 0.000057482 -0.000830945 13 8 -0.000074659 -0.000560397 -0.000157288 14 6 -0.000295364 0.000201145 0.000401640 15 1 -0.000035220 0.000022498 0.000039883 16 1 -0.000017181 0.000020191 0.000037186 17 6 -0.000576411 0.000129179 0.000436572 18 1 -0.000061253 0.000004052 0.000046503 19 1 -0.000052123 0.000017762 0.000044631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138508 RMS 0.000295855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007533725 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 6.19385 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744172 -1.169359 -0.506275 2 6 0 -1.622840 -1.550147 0.136063 3 6 0 -0.718619 -0.578497 0.774651 4 6 0 -1.077686 0.859091 0.657200 5 6 0 -2.320225 1.187838 -0.060928 6 6 0 -3.104077 0.239417 -0.608956 7 1 0 -3.416962 -1.891309 -0.967623 8 1 0 -1.344470 -2.600325 0.221753 9 1 0 -2.572503 2.246611 -0.131435 10 1 0 -4.021285 0.484759 -1.141031 11 8 0 1.727255 1.210692 -0.788340 12 16 0 2.142350 -0.138006 -0.756298 13 8 0 3.233373 -0.831561 -0.190549 14 6 0 0.382307 -1.003989 1.419968 15 1 0 1.056855 -0.353997 1.958293 16 1 0 0.655535 -2.045625 1.507662 17 6 0 -0.310672 1.843516 1.156766 18 1 0 -0.551168 2.892590 1.055676 19 1 0 0.620549 1.677822 1.679778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468350 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876414 2.468482 1.346945 7 H 1.089358 2.133867 3.469878 3.959414 3.392060 8 H 2.129989 1.089820 2.187505 3.496905 3.922013 9 H 3.440759 3.922854 3.498444 2.186694 1.090695 10 H 2.184042 3.394754 3.963326 3.469659 2.134138 11 O 5.073249 4.438455 3.409756 3.175044 4.112389 12 S 5.000429 4.119114 3.274596 3.655245 4.707014 13 O 5.995401 4.919944 4.076015 4.707676 5.910772 14 C 3.675952 2.442808 1.345182 2.486858 3.781645 15 H 4.602902 3.454281 2.145627 2.778613 4.226012 16 H 4.047442 2.705138 2.139642 3.487795 4.665930 17 C 4.214859 3.778963 2.485674 1.344235 2.439466 18 H 4.873231 4.661768 3.486468 2.138019 2.698620 19 H 4.920021 4.223226 2.775536 2.144759 3.452288 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305195 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 O 4.931259 6.009785 4.997963 4.471304 5.804919 12 S 5.262048 5.833067 4.379213 5.320403 6.206952 13 O 6.440910 6.778928 4.924954 6.571669 7.434123 14 C 4.221073 4.574098 2.639274 4.658771 5.307232 15 H 4.925065 5.562315 3.718592 4.929743 6.008064 16 H 4.882229 4.768236 2.441572 5.615171 5.940628 17 C 3.673420 5.301979 4.657329 2.633975 4.571076 18 H 4.040752 5.932302 5.612208 2.431526 4.760766 19 H 4.602190 6.004076 4.928457 3.714780 5.561204 11 12 13 14 15 11 O 0.000000 12 S 1.411495 0.000000 13 O 2.607018 1.411178 0.000000 14 C 3.404456 2.929814 3.279036 0.000000 15 H 3.231359 2.931545 3.095613 1.080416 0.000000 16 H 4.125991 3.312875 3.317096 1.080439 1.796032 17 C 2.887394 3.688301 4.640210 2.942411 2.709547 18 H 3.379406 4.441036 5.453910 4.023359 3.733736 19 H 2.744925 3.398173 4.077006 2.704880 2.096718 16 17 18 19 16 H 0.000000 17 C 4.022698 0.000000 18 H 5.103566 1.081024 0.000000 19 H 3.727587 1.080819 1.799468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240817 0.6107821 0.5466862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2823112004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117051204286E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058461 -0.000061954 -0.000127564 2 6 0.000018868 0.000037291 0.000000231 3 6 -0.000205581 0.000095680 0.000200746 4 6 -0.000353154 0.000067598 0.000246799 5 6 -0.000338587 -0.000057055 0.000149606 6 6 -0.000122504 -0.000100739 -0.000021216 7 1 0.000024387 -0.000003410 -0.000021636 8 1 0.000013053 0.000009222 -0.000004530 9 1 -0.000040743 -0.000011838 0.000019790 10 1 -0.000006980 -0.000015441 -0.000007046 11 8 0.000945757 0.000140026 -0.000436237 12 16 0.001062382 0.000053830 -0.000776351 13 8 -0.000088261 -0.000519590 -0.000149870 14 6 -0.000272980 0.000188317 0.000369062 15 1 -0.000033365 0.000020681 0.000037411 16 1 -0.000015532 0.000019066 0.000033777 17 6 -0.000538854 0.000118317 0.000403086 18 1 -0.000056987 0.000003548 0.000042292 19 1 -0.000049381 0.000016452 0.000041649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062382 RMS 0.000276032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008066202 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 6.46317 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742838 -1.170920 -0.509221 2 6 0 -1.622444 -1.549429 0.136023 3 6 0 -0.723247 -0.576216 0.779420 4 6 0 -1.085914 0.860649 0.662916 5 6 0 -2.327990 1.186746 -0.057387 6 6 0 -3.107174 0.236932 -0.609593 7 1 0 -3.411665 -1.893975 -0.974542 8 1 0 -1.340898 -2.598878 0.220370 9 1 0 -2.583803 2.244786 -0.125943 10 1 0 -4.023900 0.480374 -1.143394 11 8 0 1.743840 1.213347 -0.795912 12 16 0 2.151258 -0.137267 -0.763343 13 8 0 3.232613 -0.841336 -0.192725 14 6 0 0.375938 -0.999618 1.428763 15 1 0 1.048298 -0.347892 1.967678 16 1 0 0.651445 -2.040601 1.516819 17 6 0 -0.323224 1.846371 1.166288 18 1 0 -0.566974 2.894867 1.067430 19 1 0 0.607392 1.682278 1.690870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468404 1.472976 0.000000 4 C 2.871685 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526555 1.472389 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959588 3.392103 8 H 2.129977 1.089828 2.187508 3.497026 3.922046 9 H 3.440820 3.922869 3.498486 2.186734 1.090683 10 H 2.184049 3.394702 3.963320 3.469744 2.134123 11 O 5.088930 4.453460 3.430849 3.203136 4.138349 12 S 5.008512 4.128424 3.291743 3.675504 4.723880 13 O 5.992897 4.917424 4.082179 4.720016 5.920452 14 C 3.675852 2.442744 1.345036 2.486791 3.781542 15 H 4.602729 3.454202 2.145335 2.778100 4.225556 16 H 4.047511 2.705258 2.139617 3.487811 4.665933 17 C 4.214963 3.779005 2.485682 1.344146 2.439585 18 H 4.873484 4.661899 3.486515 2.137984 2.698902 19 H 4.919877 4.222991 2.775273 2.144540 3.452308 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012567 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 4.951812 6.022175 5.008143 4.499025 5.824502 12 S 5.273971 5.837528 4.384332 5.338656 6.217595 13 O 6.444327 6.772423 4.916971 6.584779 7.436913 14 C 4.220903 4.574023 2.639199 4.658684 5.307065 15 H 4.924662 5.562221 3.718639 4.929238 6.007661 16 H 4.882213 4.768358 2.441697 5.615162 5.940615 17 C 3.673477 5.302057 4.657323 2.634163 4.571169 18 H 4.040995 5.932531 5.612281 2.431943 4.761078 19 H 4.602082 6.003901 4.928134 3.714964 5.561160 11 12 13 14 15 11 O 0.000000 12 S 1.411101 0.000000 13 O 2.608064 1.410903 0.000000 14 C 3.423090 2.949701 3.288597 0.000000 15 H 3.249411 2.952856 3.111601 1.080391 0.000000 16 H 4.138868 3.327350 3.320121 1.080418 1.796115 17 C 2.919538 3.712324 4.659900 2.942342 2.708891 18 H 3.411659 4.464789 5.475771 4.023265 3.732966 19 H 2.774075 3.423072 4.099798 2.704596 2.095856 16 17 18 19 16 H 0.000000 17 C 4.022612 0.000000 18 H 5.103464 1.080986 0.000000 19 H 3.727206 1.080814 1.799496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149694 0.6075278 0.5445688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9425703400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118372756462E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 0.000053945 -0.000058133 -0.000113786 2 6 0.000018404 0.000035086 0.000002538 3 6 -0.000191263 0.000088435 0.000186937 4 6 -0.000328683 0.000062387 0.000228467 5 6 -0.000313728 -0.000055215 0.000134992 6 6 -0.000113657 -0.000095198 -0.000018530 7 1 0.000022716 -0.000002991 -0.000019231 8 1 0.000012245 0.000008936 -0.000003923 9 1 -0.000037636 -0.000011357 0.000017668 10 1 -0.000006381 -0.000014557 -0.000006357 11 8 0.000893534 0.000132863 -0.000393403 12 16 0.000993400 0.000052079 -0.000727897 13 8 -0.000100925 -0.000480831 -0.000143612 14 6 -0.000253815 0.000175476 0.000341445 15 1 -0.000031714 0.000018922 0.000035215 16 1 -0.000014228 0.000017927 0.000030967 17 6 -0.000502692 0.000107919 0.000371476 18 1 -0.000052899 0.000003082 0.000038392 19 1 -0.000046623 0.000015170 0.000038643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993400 RMS 0.000257798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008689592 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 6.73249 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741522 -1.172495 -0.512047 2 6 0 -1.622040 -1.548717 0.136048 3 6 0 -0.727878 -0.573951 0.784194 4 6 0 -1.094135 0.862167 0.668580 5 6 0 -2.335698 1.185614 -0.053952 6 6 0 -3.110258 0.234411 -0.610215 7 1 0 -3.406412 -1.896650 -0.981237 8 1 0 -1.337317 -2.597421 0.219084 9 1 0 -2.594999 2.242910 -0.120673 10 1 0 -4.026498 0.475947 -1.145738 11 8 0 1.760617 1.216095 -0.803229 12 16 0 2.160162 -0.136481 -0.770464 13 8 0 3.231591 -0.851123 -0.194924 14 6 0 0.369577 -0.995266 1.437531 15 1 0 1.039628 -0.341853 1.977235 16 1 0 0.647404 -2.035590 1.525868 17 6 0 -0.335747 1.849185 1.175690 18 1 0 -0.582682 2.897088 1.078878 19 1 0 0.594163 1.686709 1.702014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472465 0.000000 6 C 1.457734 2.439518 2.876380 2.468632 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089836 2.187509 3.497132 3.922075 9 H 3.440877 3.922880 3.498518 2.186771 1.090671 10 H 2.184053 3.394651 3.963309 3.469823 2.134110 11 O 5.104841 4.468646 3.452070 3.231268 4.164390 12 S 5.016633 4.137781 3.308945 3.695753 4.740684 13 O 5.990152 4.914663 4.088140 4.732114 5.929830 14 C 3.675758 2.442684 1.344902 2.486724 3.781438 15 H 4.602563 3.454124 2.145063 2.777622 4.225128 16 H 4.047573 2.705369 2.139595 3.487821 4.665928 17 C 4.215063 3.779040 2.485683 1.344067 2.439703 18 H 4.873720 4.662015 3.486550 2.137951 2.699169 19 H 4.919747 4.222770 2.775026 2.144343 3.452333 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088403 2.457801 4.305813 2.494415 0.000000 11 O 4.972563 6.034821 5.018489 4.526767 5.844299 12 S 5.285884 5.842035 4.389510 5.356798 6.228215 13 O 6.447472 6.765686 4.908755 6.597553 7.439423 14 C 4.220737 4.573951 2.639129 4.658594 5.306903 15 H 4.924280 5.562125 3.718676 4.928766 6.007278 16 H 4.882190 4.768470 2.441814 5.615143 5.940594 17 C 3.673535 5.302131 4.657311 2.634349 4.571263 18 H 4.041228 5.932745 5.612340 2.432343 4.761377 19 H 4.601989 6.003741 4.927826 3.715145 5.561128 11 12 13 14 15 11 O 0.000000 12 S 1.410735 0.000000 13 O 2.609060 1.410645 0.000000 14 C 3.441819 2.969672 3.298001 0.000000 15 H 3.267722 2.974496 3.127672 1.080370 0.000000 16 H 4.151794 3.341884 3.322966 1.080400 1.796195 17 C 2.951553 3.736301 4.679332 2.942268 2.708279 18 H 3.443706 4.488407 5.497303 4.023165 3.732248 19 H 2.803272 3.448119 4.122498 2.704327 2.095054 16 17 18 19 16 H 0.000000 17 C 4.022522 0.000000 18 H 5.103354 1.080949 0.000000 19 H 3.726845 1.080809 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059715 0.6043062 0.5424560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6065801993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119605111045E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 0.000049977 -0.000054604 -0.000101704 2 6 0.000017256 0.000032717 0.000005276 3 6 -0.000178512 0.000081107 0.000175198 4 6 -0.000305673 0.000057130 0.000211508 5 6 -0.000290279 -0.000053467 0.000121650 6 6 -0.000104768 -0.000089745 -0.000016788 7 1 0.000021214 -0.000002585 -0.000017117 8 1 0.000011390 0.000008595 -0.000003264 9 1 -0.000034713 -0.000010882 0.000015758 10 1 -0.000005728 -0.000013684 -0.000005827 11 8 0.000843308 0.000126201 -0.000353365 12 16 0.000930906 0.000051899 -0.000684710 13 8 -0.000112745 -0.000444021 -0.000138518 14 6 -0.000237579 0.000162691 0.000318200 15 1 -0.000030253 0.000017221 0.000033278 16 1 -0.000013236 0.000016771 0.000028683 17 6 -0.000467753 0.000098053 0.000341360 18 1 -0.000048971 0.000002666 0.000034749 19 1 -0.000043842 0.000013935 0.000035635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930906 RMS 0.000241001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009412455 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.00182 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740218 -1.174084 -0.514765 2 6 0 -1.621645 -1.548021 0.136157 3 6 0 -0.732527 -0.571718 0.789002 4 6 0 -1.102335 0.863634 0.674192 5 6 0 -2.343335 1.184441 -0.050625 6 6 0 -3.113311 0.231859 -0.610839 7 1 0 -3.401198 -1.899331 -0.987736 8 1 0 -1.333759 -2.595969 0.217929 9 1 0 -2.606071 2.240984 -0.115621 10 1 0 -4.029052 0.471489 -1.148092 11 8 0 1.777562 1.218945 -0.810266 12 16 0 2.169075 -0.135628 -0.777685 13 8 0 3.230292 -0.860912 -0.197156 14 6 0 0.363182 -0.990959 1.446336 15 1 0 1.030815 -0.335904 1.987010 16 1 0 0.643348 -2.030619 1.534901 17 6 0 -0.348206 1.851944 1.184937 18 1 0 -0.598244 2.899245 1.089984 19 1 0 0.580918 1.691095 1.713135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832327 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876356 2.468697 1.346891 7 H 1.089302 2.133861 3.470037 3.959893 3.392183 8 H 2.129959 1.089844 2.187510 3.497226 3.922100 9 H 3.440930 3.922887 3.498543 2.186806 1.090659 10 H 2.184057 3.394602 3.963293 3.469894 2.134098 11 O 5.120961 4.484018 3.473424 3.259397 4.190469 12 S 5.024806 4.147230 3.326256 3.715991 4.757419 13 O 5.987148 4.911670 4.093907 4.743939 5.938877 14 C 3.675669 2.442627 1.344779 2.486657 3.781335 15 H 4.602403 3.454046 2.144810 2.777177 4.224724 16 H 4.047629 2.705472 2.139577 3.487826 4.665917 17 C 4.215157 3.779067 2.485679 1.343997 2.439818 18 H 4.873939 4.662115 3.486575 2.137921 2.699423 19 H 4.919628 4.222561 2.774794 2.144164 3.452362 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 O 4.993470 6.047701 5.029023 4.554485 5.864262 12 S 5.297781 5.846598 4.394812 5.374814 6.238795 13 O 6.450316 6.758697 4.900335 6.609957 7.441615 14 C 4.220575 4.573883 2.639062 4.658501 5.306744 15 H 4.923917 5.562028 3.718704 4.928321 6.006913 16 H 4.882161 4.768573 2.441923 5.615117 5.940565 17 C 3.673593 5.302200 4.657290 2.634531 4.571356 18 H 4.041449 5.932942 5.612383 2.432727 4.761662 19 H 4.601908 6.003592 4.927530 3.715323 5.561104 11 12 13 14 15 11 O 0.000000 12 S 1.410394 0.000000 13 O 2.610006 1.410402 0.000000 14 C 3.460693 2.989834 3.307309 0.000000 15 H 3.286326 2.996546 3.143869 1.080352 0.000000 16 H 4.164842 3.356618 3.325735 1.080384 1.796272 17 C 2.983356 3.760190 4.698448 2.942193 2.707711 18 H 3.475458 4.511839 5.518442 4.023061 3.731579 19 H 2.832390 3.473232 4.145013 2.704072 2.094312 16 17 18 19 16 H 0.000000 17 C 4.022430 0.000000 18 H 5.103240 1.080914 0.000000 19 H 3.726503 1.080804 1.799546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970684 0.6011172 0.5403498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2742732347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000487 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120754725818E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046464 -0.000051360 -0.000091078 2 6 0.000015590 0.000030224 0.000008259 3 6 -0.000167139 0.000073721 0.000165241 4 6 -0.000284035 0.000051857 0.000195687 5 6 -0.000268213 -0.000051820 0.000109475 6 6 -0.000096021 -0.000084438 -0.000015701 7 1 0.000019865 -0.000002192 -0.000015259 8 1 0.000010512 0.000008205 -0.000002589 9 1 -0.000031972 -0.000010418 0.000014037 10 1 -0.000005047 -0.000012830 -0.000005412 11 8 0.000795164 0.000120088 -0.000315790 12 16 0.000874345 0.000052972 -0.000646033 13 8 -0.000123807 -0.000409079 -0.000134571 14 6 -0.000224008 0.000150043 0.000298787 15 1 -0.000028987 0.000015578 0.000031596 16 1 -0.000012516 0.000015601 0.000026854 17 6 -0.000433960 0.000088779 0.000312526 18 1 -0.000045186 0.000002313 0.000031313 19 1 -0.000041050 0.000012756 0.000032656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874345 RMS 0.000225523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010247243 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.27114 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738926 -1.175686 -0.517382 2 6 0 -1.621274 -1.547350 0.136365 3 6 0 -0.737209 -0.569533 0.793870 4 6 0 -1.110502 0.865041 0.679748 5 6 0 -2.350886 1.183226 -0.047406 6 6 0 -3.116317 0.229280 -0.611479 7 1 0 -3.396017 -1.902013 -0.994060 8 1 0 -1.330256 -2.594535 0.216932 9 1 0 -2.617000 2.239009 -0.110783 10 1 0 -4.031540 0.467010 -1.150478 11 8 0 1.794654 1.221902 -0.816995 12 16 0 2.178007 -0.134686 -0.785029 13 8 0 3.228702 -0.870694 -0.199438 14 6 0 0.356711 -0.986723 1.455241 15 1 0 1.021825 -0.330073 1.997055 16 1 0 0.639210 -2.025718 1.544012 17 6 0 -0.360559 1.854637 1.193989 18 1 0 -0.613602 2.901331 1.100698 19 1 0 0.567720 1.695418 1.724154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525032 1.486733 0.000000 5 C 2.436375 2.832341 2.526631 1.472599 0.000000 6 C 1.457810 2.439435 2.876328 2.468756 1.346877 7 H 1.089284 2.133860 3.470080 3.960025 3.392220 8 H 2.129953 1.089852 2.187508 3.497307 3.922122 9 H 3.440979 3.922890 3.498559 2.186838 1.090647 10 H 2.184059 3.394554 3.963272 3.469959 2.134088 11 O 5.137270 4.499579 3.494919 3.287479 4.216547 12 S 5.033046 4.156816 3.343725 3.736217 4.774081 13 O 5.983869 4.908451 4.099489 4.755463 5.947563 14 C 3.675584 2.442573 1.344664 2.486591 3.781232 15 H 4.602250 3.453969 2.144574 2.776763 4.224343 16 H 4.047678 2.705567 2.139560 3.487826 4.665898 17 C 4.215244 3.779085 2.485671 1.343934 2.439929 18 H 4.874142 4.662200 3.486592 2.137893 2.699663 19 H 4.919515 4.222359 2.774576 2.144001 3.452394 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 O 5.014497 6.060797 5.039767 4.582132 5.884353 12 S 5.309658 5.851230 4.400306 5.392692 6.249325 13 O 6.452828 6.751440 4.891736 6.621959 7.443456 14 C 4.220418 4.573817 2.639000 4.658405 5.306586 15 H 4.923571 5.561932 3.718724 4.927901 6.006563 16 H 4.882125 4.768665 2.442025 5.615082 5.940528 17 C 3.673650 5.302262 4.657261 2.634710 4.571447 18 H 4.041657 5.933124 5.612413 2.433097 4.761933 19 H 4.601834 6.003450 4.927243 3.715498 5.561086 11 12 13 14 15 11 O 0.000000 12 S 1.410075 0.000000 13 O 2.610906 1.410171 0.000000 14 C 3.479764 3.010298 3.316588 0.000000 15 H 3.305264 3.019093 3.160247 1.080337 0.000000 16 H 4.178091 3.371696 3.328539 1.080368 1.796345 17 C 3.014855 3.783944 4.717188 2.942118 2.707187 18 H 3.506811 4.535024 5.539118 4.022956 3.730958 19 H 2.861297 3.498328 4.167249 2.703835 2.093634 16 17 18 19 16 H 0.000000 17 C 4.022339 0.000000 18 H 5.103125 1.080881 0.000000 19 H 3.726180 1.080800 1.799568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882423 0.5979610 0.5382519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9455835777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 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) = -0.121827652570E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-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 0.000043324 -0.000048401 -0.000081712 2 6 0.000013559 0.000027634 0.000011336 3 6 -0.000156972 0.000066319 0.000156813 4 6 -0.000263716 0.000046596 0.000180856 5 6 -0.000247514 -0.000050272 0.000098384 6 6 -0.000087565 -0.000079330 -0.000015061 7 1 0.000018652 -0.000001814 -0.000013618 8 1 0.000009630 0.000007777 -0.000001917 9 1 -0.000029406 -0.000009963 0.000012492 10 1 -0.000004370 -0.000012003 -0.000005073 11 8 0.000749242 0.000114538 -0.000280504 12 16 0.000823233 0.000055037 -0.000611186 13 8 -0.000134186 -0.000375957 -0.000131742 14 6 -0.000212860 0.000137623 0.000282713 15 1 -0.000027910 0.000013995 0.000030147 16 1 -0.000012039 0.000014418 0.000025422 17 6 -0.000401300 0.000080133 0.000284848 18 1 -0.000041545 0.000002028 0.000028064 19 1 -0.000038259 0.000011644 0.000029739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823233 RMS 0.000211283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011203270 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.54046 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737643 -1.177305 -0.519907 2 6 0 -1.620942 -1.546716 0.136687 3 6 0 -0.741939 -0.567413 0.798823 4 6 0 -1.118618 0.866379 0.685239 5 6 0 -2.358337 1.181967 -0.044296 6 6 0 -3.119265 0.226676 -0.612145 7 1 0 -3.390865 -1.904692 -1.000231 8 1 0 -1.326833 -2.593132 0.216116 9 1 0 -2.627765 2.236986 -0.106157 10 1 0 -4.033943 0.462521 -1.152912 11 8 0 1.811874 1.224977 -0.823384 12 16 0 2.186972 -0.133633 -0.792514 13 8 0 3.226807 -0.880460 -0.201785 14 6 0 0.350118 -0.982587 1.464313 15 1 0 1.012617 -0.324389 2.007428 16 1 0 0.634919 -2.020920 1.553298 17 6 0 -0.372760 1.857254 1.202800 18 1 0 -0.628695 2.903340 1.110964 19 1 0 0.554633 1.699661 1.734988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872327 2.525127 1.486791 0.000000 5 C 2.436441 2.832352 2.526643 1.472658 0.000000 6 C 1.457843 2.439394 2.876298 2.468809 1.346865 7 H 1.089267 2.133860 3.470118 3.960145 3.392254 8 H 2.129948 1.089860 2.187506 3.497377 3.922140 9 H 3.441024 3.922890 3.498569 2.186869 1.090635 10 H 2.184060 3.394506 3.963247 3.470018 2.134078 11 O 5.153752 4.515334 3.516557 3.315467 4.242580 12 S 5.041368 4.166584 3.361403 3.756421 4.790664 13 O 5.980300 4.905011 4.104894 4.766653 5.955858 14 C 3.675502 2.442522 1.344558 2.486527 3.781128 15 H 4.602102 3.453895 2.144354 2.776378 4.223981 16 H 4.047720 2.705654 2.139545 3.487824 4.665873 17 C 4.215322 3.779096 2.485659 1.343877 2.440036 18 H 4.874327 4.662270 3.486600 2.137867 2.699891 19 H 4.919407 4.222162 2.774370 2.143852 3.452427 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130480 4.305251 5.012616 0.000000 10 H 1.088434 2.457754 4.305775 2.494346 0.000000 11 O 5.035609 6.074092 5.050742 4.609660 5.904533 12 S 5.321514 5.855942 4.406052 5.410417 6.259798 13 O 6.454981 6.743898 4.882984 6.633523 7.444914 14 C 4.220263 4.573753 2.638942 4.658306 5.306430 15 H 4.923240 5.561837 3.718739 4.927501 6.006226 16 H 4.882083 4.768748 2.442120 5.615039 5.940482 17 C 3.673704 5.302315 4.657223 2.634884 4.571534 18 H 4.041853 5.933287 5.612428 2.433453 4.762190 19 H 4.601766 6.003311 4.926962 3.715668 5.561071 11 12 13 14 15 11 O 0.000000 12 S 1.409778 0.000000 13 O 2.611759 1.409953 0.000000 14 C 3.499089 3.031175 3.325907 0.000000 15 H 3.324581 3.042231 3.176865 1.080325 0.000000 16 H 4.191621 3.387263 3.331494 1.080355 1.796415 17 C 3.045952 3.807511 4.735485 2.942046 2.706707 18 H 3.537651 4.557895 5.559258 4.022854 3.730387 19 H 2.889853 3.523317 4.189109 2.703617 2.093025 16 17 18 19 16 H 0.000000 17 C 4.022251 0.000000 18 H 5.103010 1.080848 0.000000 19 H 3.725880 1.080795 1.799587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794773 0.5948379 0.5361641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6204608934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122829685792E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040493 -0.000045730 -0.000073422 2 6 0.000011278 0.000024982 0.000014374 3 6 -0.000147850 0.000058958 0.000149708 4 6 -0.000244656 0.000041377 0.000166893 5 6 -0.000228170 -0.000048824 0.000088295 6 6 -0.000079524 -0.000074466 -0.000014692 7 1 0.000017558 -0.000001456 -0.000012169 8 1 0.000008766 0.000007322 -0.000001273 9 1 -0.000027014 -0.000009520 0.000011109 10 1 -0.000003719 -0.000011209 -0.000004781 11 8 0.000705708 0.000109538 -0.000247448 12 16 0.000777129 0.000057862 -0.000579575 13 8 -0.000143941 -0.000344623 -0.000129979 14 6 -0.000203910 0.000125517 0.000269512 15 1 -0.000027013 0.000012476 0.000028905 16 1 -0.000011772 0.000013232 0.000024332 17 6 -0.000369822 0.000072147 0.000258307 18 1 -0.000038050 0.000001813 0.000024988 19 1 -0.000035492 0.000010604 0.000026916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777129 RMS 0.000198218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012292783 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.80978 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736371 -1.178941 -0.522346 2 6 0 -1.620664 -1.546129 0.137135 3 6 0 -0.746729 -0.565376 0.803883 4 6 0 -1.126666 0.867637 0.690657 5 6 0 -2.365673 1.180661 -0.041298 6 6 0 -3.122144 0.224050 -0.612843 7 1 0 -3.385742 -1.907364 -1.006267 8 1 0 -1.323518 -2.591775 0.215499 9 1 0 -2.638347 2.234916 -0.101741 10 1 0 -4.036250 0.458029 -1.155403 11 8 0 1.829200 1.228180 -0.829403 12 16 0 2.195977 -0.132448 -0.800157 13 8 0 3.224594 -0.890199 -0.204216 14 6 0 0.343357 -0.978578 1.473617 15 1 0 1.003151 -0.318884 2.018186 16 1 0 0.630404 -2.016258 1.562850 17 6 0 -0.384761 1.859783 1.211321 18 1 0 -0.643456 2.905265 1.120719 19 1 0 0.541722 1.703806 1.745557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473156 0.000000 4 C 2.872456 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526649 1.472712 0.000000 6 C 1.457873 2.439353 2.876265 2.468855 1.346854 7 H 1.089249 2.133860 3.470153 3.960253 3.392287 8 H 2.129945 1.089868 2.187503 3.497435 3.922156 9 H 3.441066 3.922887 3.498572 2.186898 1.090622 10 H 2.184060 3.394460 3.963219 3.470071 2.134070 11 O 5.170392 4.531286 3.538344 3.343309 4.268528 12 S 5.049790 4.176573 3.379333 3.776593 4.807159 13 O 5.976427 4.901356 4.110132 4.777473 5.963732 14 C 3.675423 2.442473 1.344458 2.486465 3.781022 15 H 4.601959 3.453822 2.144148 2.776020 4.223634 16 H 4.047754 2.705733 2.139530 3.487817 4.665840 17 C 4.215391 3.779097 2.485644 1.343827 2.440139 18 H 4.874494 4.662326 3.486603 2.137843 2.700106 19 H 4.919300 4.221968 2.774175 2.143715 3.452460 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305762 2.494326 0.000000 11 O 5.056776 6.087572 5.061966 4.637023 5.924771 12 S 5.333347 5.860750 4.412107 5.427972 6.270208 13 O 6.456749 6.736056 4.874099 6.644616 7.445961 14 C 4.220110 4.573691 2.638889 4.658203 5.306274 15 H 4.922921 5.561741 3.718750 4.927118 6.005899 16 H 4.882032 4.768820 2.442209 5.614987 5.940426 17 C 3.673754 5.302357 4.657177 2.635054 4.571616 18 H 4.042035 5.933431 5.612428 2.433797 4.762431 19 H 4.601700 6.003171 4.926684 3.715834 5.561057 11 12 13 14 15 11 O 0.000000 12 S 1.409500 0.000000 13 O 2.612568 1.409747 0.000000 14 C 3.518723 3.052570 3.335335 0.000000 15 H 3.344327 3.066048 3.193788 1.080315 0.000000 16 H 4.205516 3.403463 3.334719 1.080342 1.796483 17 C 3.076540 3.830827 4.753272 2.941981 2.706274 18 H 3.567859 4.580376 5.578782 4.022757 3.729865 19 H 2.917917 3.548105 4.210497 2.703422 2.092491 16 17 18 19 16 H 0.000000 17 C 4.022167 0.000000 18 H 5.102900 1.080816 0.000000 19 H 3.725604 1.080790 1.799603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707603 0.5917489 0.5340883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2988857928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123766455582E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 0.000037914 -0.000043334 -0.000066069 2 6 0.000008869 0.000022307 0.000017307 3 6 -0.000139630 0.000051686 0.000143714 4 6 -0.000226843 0.000036236 0.000153754 5 6 -0.000210157 -0.000047462 0.000079142 6 6 -0.000071994 -0.000069899 -0.000014465 7 1 0.000016572 -0.000001119 -0.000010887 8 1 0.000007933 0.000006851 -0.000000667 9 1 -0.000024793 -0.000009087 0.000009870 10 1 -0.000003108 -0.000010457 -0.000004527 11 8 0.000664726 0.000105042 -0.000216638 12 16 0.000735604 0.000061253 -0.000550669 13 8 -0.000153119 -0.000315058 -0.000129212 14 6 -0.000196921 0.000113830 0.000258755 15 1 -0.000026292 0.000011022 0.000027847 16 1 -0.000011681 0.000012053 0.000023518 17 6 -0.000339601 0.000064832 0.000232939 18 1 -0.000034709 0.000001662 0.000022078 19 1 -0.000032769 0.000009644 0.000024210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735604 RMS 0.000186278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013518352 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.07910 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735110 -1.180596 -0.524703 2 6 0 -1.620453 -1.545601 0.137719 3 6 0 -0.751594 -0.563440 0.809069 4 6 0 -1.134627 0.868806 0.695987 5 6 0 -2.372880 1.179308 -0.038414 6 6 0 -3.124944 0.221405 -0.613577 7 1 0 -3.380646 -1.910028 -1.012183 8 1 0 -1.320331 -2.590478 0.215093 9 1 0 -2.648724 2.232799 -0.097532 10 1 0 -4.038449 0.453544 -1.157953 11 8 0 1.846612 1.231521 -0.835023 12 16 0 2.205030 -0.131109 -0.807968 13 8 0 3.222049 -0.899901 -0.206749 14 6 0 0.336384 -0.974727 1.483210 15 1 0 0.993384 -0.313589 2.029387 16 1 0 0.625596 -2.011766 1.572757 17 6 0 -0.396509 1.862216 1.219501 18 1 0 -0.657815 2.907102 1.129898 19 1 0 0.529056 1.707840 1.755778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876229 2.468897 1.346845 7 H 1.089231 2.133860 3.470183 3.960349 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 H 3.441106 3.922881 3.498568 2.186925 1.090610 10 H 2.184059 3.394415 3.963186 3.470118 2.134062 11 O 5.187174 4.547436 3.560280 3.370955 4.294348 12 S 5.058324 4.186817 3.397550 3.796712 4.823554 13 O 5.972238 4.897491 4.115207 4.787889 5.971154 14 C 3.675346 2.442428 1.344366 2.486404 3.780915 15 H 4.601819 3.453753 2.143957 2.775688 4.223301 16 H 4.047780 2.705805 2.139514 3.487808 4.665799 17 C 4.215449 3.779088 2.485628 1.343781 2.440237 18 H 4.874642 4.662366 3.486601 2.137821 2.700310 19 H 4.919191 4.221775 2.773993 2.143589 3.452492 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492813 0.000000 9 H 2.130445 4.305266 5.012621 0.000000 10 H 1.088451 2.457728 4.305751 2.494309 0.000000 11 O 5.077966 6.101224 5.073455 4.664172 5.945037 12 S 5.345155 5.865666 4.418521 5.445339 6.280553 13 O 6.458108 6.727902 4.865102 6.655202 7.446572 14 C 4.219957 4.573629 2.638840 4.658094 5.306115 15 H 4.922611 5.561646 3.718759 4.926746 6.005578 16 H 4.881973 4.768883 2.442293 5.614924 5.940358 17 C 3.673799 5.302387 4.657120 2.635219 4.571692 18 H 4.042203 5.933554 5.612413 2.434130 4.762656 19 H 4.601636 6.003028 4.926407 3.715996 5.561042 11 12 13 14 15 11 O 0.000000 12 S 1.409239 0.000000 13 O 2.613334 1.409550 0.000000 14 C 3.538718 3.074577 3.344940 0.000000 15 H 3.364552 3.090626 3.211077 1.080307 0.000000 16 H 4.219857 3.420429 3.338331 1.080329 1.796548 17 C 3.106515 3.853827 4.770476 2.941925 2.705891 18 H 3.597310 4.602383 5.597610 4.022668 3.729395 19 H 2.945350 3.572592 4.231316 2.703254 2.092041 16 17 18 19 16 H 0.000000 17 C 4.022092 0.000000 18 H 5.102796 1.080785 0.000000 19 H 3.725357 1.080785 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620815 0.5886951 0.5320264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9808837539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000480 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124643462025E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035565 -0.000041219 -0.000059531 2 6 0.000006411 0.000019644 0.000020058 3 6 -0.000132162 0.000044565 0.000138706 4 6 -0.000210231 0.000031229 0.000141390 5 6 -0.000193464 -0.000046187 0.000070876 6 6 -0.000065030 -0.000065650 -0.000014308 7 1 0.000015680 -0.000000809 -0.000009748 8 1 0.000007137 0.000006370 -0.000000108 9 1 -0.000022740 -0.000008667 0.000008767 10 1 -0.000002551 -0.000009749 -0.000004291 11 8 0.000626433 0.000100978 -0.000188121 12 16 0.000698223 0.000065034 -0.000523997 13 8 -0.000161750 -0.000287239 -0.000129342 14 6 -0.000191652 0.000102665 0.000249986 15 1 -0.000025733 0.000009640 0.000026935 16 1 -0.000011743 0.000010892 0.000022938 17 6 -0.000310747 0.000058173 0.000208808 18 1 -0.000031531 0.000001571 0.000019336 19 1 -0.000030115 0.000008761 0.000021646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698223 RMS 0.000175412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014885352 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.34841 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733862 -1.182273 -0.526981 2 6 0 -1.620321 -1.545142 0.138445 3 6 0 -0.756543 -0.561620 0.814397 4 6 0 -1.142479 0.869878 0.701217 5 6 0 -2.379943 1.177905 -0.035645 6 6 0 -3.127659 0.218742 -0.614348 7 1 0 -3.375581 -1.912679 -1.017989 8 1 0 -1.317294 -2.589255 0.214908 9 1 0 -2.658878 2.230638 -0.093528 10 1 0 -4.040534 0.449074 -1.160559 11 8 0 1.864088 1.235009 -0.840221 12 16 0 2.214135 -0.129596 -0.815949 13 8 0 3.219160 -0.909553 -0.209403 14 6 0 0.329158 -0.971060 1.493145 15 1 0 0.983277 -0.308533 2.041083 16 1 0 0.620430 -2.007475 1.583098 17 6 0 -0.407954 1.864543 1.227287 18 1 0 -0.671702 2.908848 1.138434 19 1 0 0.516700 1.711748 1.765574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525344 1.486923 0.000000 5 C 2.436618 2.832370 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876190 2.468932 1.346837 7 H 1.089213 2.133861 3.470210 3.960433 3.392345 8 H 2.129944 1.089882 2.187495 3.497521 3.922180 9 H 3.441143 3.922872 3.498558 2.186950 1.090597 10 H 2.184058 3.394370 3.963149 3.470159 2.134054 11 O 5.204086 4.563785 3.582365 3.398353 4.320001 12 S 5.066982 4.197344 3.416080 3.816753 4.839834 13 O 5.967722 4.893419 4.120126 4.797864 5.978096 14 C 3.675270 2.442386 1.344279 2.486346 3.780804 15 H 4.601683 3.453686 2.143777 2.775379 4.222978 16 H 4.047797 2.705870 2.139498 3.487796 4.665749 17 C 4.215494 3.779069 2.485610 1.343740 2.440330 18 H 4.874770 4.662391 3.486595 2.137801 2.700503 19 H 4.919077 4.221580 2.773821 2.143473 3.452524 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 O 5.099153 6.115037 5.085222 4.691060 5.965306 12 S 5.356935 5.870702 4.425334 5.462495 6.290827 13 O 6.459036 6.719426 4.856013 6.665249 7.446726 14 C 4.219803 4.573569 2.638797 4.657978 5.305953 15 H 4.922309 5.561550 3.718768 4.926382 6.005260 16 H 4.881904 4.768935 2.442373 5.614849 5.940276 17 C 3.673837 5.302404 4.657052 2.635382 4.571761 18 H 4.042356 5.933654 5.612382 2.434455 4.762866 19 H 4.601570 6.002878 4.926127 3.716154 5.561024 11 12 13 14 15 11 O 0.000000 12 S 1.408996 0.000000 13 O 2.614057 1.409363 0.000000 14 C 3.559122 3.097276 3.354783 0.000000 15 H 3.385301 3.116033 3.228790 1.080300 0.000000 16 H 4.234721 3.438278 3.342438 1.080318 1.796611 17 C 3.135774 3.876436 4.787029 2.941880 2.705558 18 H 3.625885 4.623831 5.615662 4.022590 3.728977 19 H 2.972019 3.596678 4.251475 2.703118 2.091683 16 17 18 19 16 H 0.000000 17 C 4.022027 0.000000 18 H 5.102702 1.080755 0.000000 19 H 3.725142 1.080779 1.799625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534349 0.5856785 0.5299805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6665374672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125466053199E-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=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 0.000033406 -0.000039361 -0.000053686 2 6 0.000003989 0.000017026 0.000022593 3 6 -0.000125322 0.000037664 0.000134517 4 6 -0.000194792 0.000026384 0.000129816 5 6 -0.000178039 -0.000044982 0.000063411 6 6 -0.000058676 -0.000061751 -0.000014146 7 1 0.000014873 -0.000000527 -0.000008737 8 1 0.000006393 0.000005891 0.000000397 9 1 -0.000020845 -0.000008255 0.000007784 10 1 -0.000002053 -0.000009091 -0.000004070 11 8 0.000590956 0.000097292 -0.000161948 12 16 0.000664446 0.000069019 -0.000499091 13 8 -0.000169811 -0.000261157 -0.000130273 14 6 -0.000187841 0.000092114 0.000242763 15 1 -0.000025317 0.000008335 0.000026142 16 1 -0.000011920 0.000009770 0.000022531 17 6 -0.000283366 0.000052154 0.000185985 18 1 -0.000028529 0.000001519 0.000016768 19 1 -0.000027551 0.000007957 0.000019243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664446 RMS 0.000165557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016389991 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.61772 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732630 -1.183972 -0.529181 2 6 0 -1.620275 -1.544762 0.139319 3 6 0 -0.761582 -0.559931 0.819876 4 6 0 -1.150203 0.870844 0.706331 5 6 0 -2.386847 1.176451 -0.032994 6 6 0 -3.130284 0.216065 -0.615153 7 1 0 -3.370550 -1.915316 -1.023691 8 1 0 -1.314422 -2.588119 0.214947 9 1 0 -2.668786 2.228433 -0.089729 10 1 0 -4.042503 0.444626 -1.163213 11 8 0 1.881611 1.238652 -0.844977 12 16 0 2.223290 -0.127893 -0.824097 13 8 0 3.215918 -0.919142 -0.212198 14 6 0 0.321646 -0.967603 1.503463 15 1 0 0.972797 -0.303746 2.053311 16 1 0 0.614849 -2.003417 1.593935 17 6 0 -0.419045 1.866756 1.234633 18 1 0 -0.685049 2.910500 1.146269 19 1 0 0.504718 1.715517 1.774874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872774 2.525396 1.486955 0.000000 5 C 2.436671 2.832372 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876148 2.468962 1.346829 7 H 1.089195 2.133862 3.470234 3.960506 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 H 3.441177 3.922861 3.498540 2.186974 1.090584 10 H 2.184055 3.394326 3.963108 3.470196 2.134048 11 O 5.221117 4.580332 3.604596 3.425454 4.345449 12 S 5.075769 4.208168 3.434933 3.836684 4.855979 13 O 5.962872 4.889144 4.124890 4.807364 5.984530 14 C 3.675195 2.442347 1.344198 2.486291 3.780688 15 H 4.601549 3.453623 2.143610 2.775093 4.222661 16 H 4.047805 2.705929 2.139481 3.487782 4.665687 17 C 4.215526 3.779038 2.485592 1.343703 2.440419 18 H 4.874877 4.662399 3.486586 2.137782 2.700686 19 H 4.918956 4.221381 2.773662 2.143366 3.452554 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442363 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 O 5.120312 6.129001 5.097278 4.717646 5.985556 12 S 5.368679 5.875863 4.432576 5.479414 6.301027 13 O 6.459515 6.710622 4.846846 6.674726 7.446406 14 C 4.219647 4.573509 2.638762 4.657852 5.305784 15 H 4.922009 5.561454 3.718778 4.926020 6.004942 16 H 4.881822 4.768976 2.442452 5.614760 5.940177 17 C 3.673868 5.302404 4.656970 2.635542 4.571823 18 H 4.042494 5.933730 5.612333 2.434773 4.763060 19 H 4.601502 6.002718 4.925843 3.716309 5.561001 11 12 13 14 15 11 O 0.000000 12 S 1.408768 0.000000 13 O 2.614739 1.409186 0.000000 14 C 3.579976 3.120721 3.364914 0.000000 15 H 3.406613 3.142313 3.246973 1.080295 0.000000 16 H 4.250176 3.457101 3.347137 1.080307 1.796673 17 C 3.164224 3.898581 4.802864 2.941850 2.705280 18 H 3.653475 4.644632 5.632862 4.022525 3.728613 19 H 2.997808 3.620263 4.270888 2.703019 2.091423 16 17 18 19 16 H 0.000000 17 C 4.021974 0.000000 18 H 5.102619 1.080725 0.000000 19 H 3.724962 1.080773 1.799631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448190 0.5827014 0.5279532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3559847707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126239351682E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-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 0.000031437 -0.000037749 -0.000048456 2 6 0.000001667 0.000014487 0.000024899 3 6 -0.000118968 0.000031046 0.000131002 4 6 -0.000180459 0.000021769 0.000119011 5 6 -0.000163864 -0.000043839 0.000056719 6 6 -0.000052928 -0.000058214 -0.000013963 7 1 0.000014138 -0.000000278 -0.000007837 8 1 0.000005700 0.000005419 0.000000851 9 1 -0.000019111 -0.000007854 0.000006914 10 1 -0.000001619 -0.000008486 -0.000003857 11 8 0.000558344 0.000093800 -0.000138148 12 16 0.000633765 0.000073108 -0.000475468 13 8 -0.000177335 -0.000236757 -0.000131905 14 6 -0.000185182 0.000082283 0.000236656 15 1 -0.000025023 0.000007109 0.000025404 16 1 -0.000012189 0.000008702 0.000022246 17 6 -0.000257564 0.000046732 0.000164553 18 1 -0.000025707 0.000001497 0.000014374 19 1 -0.000025102 0.000007224 0.000017007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633765 RMS 0.000156637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018037592 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.88702 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731417 -1.185696 -0.531303 2 6 0 -1.620323 -1.544470 0.140341 3 6 0 -0.766716 -0.558387 0.825512 4 6 0 -1.157777 0.871698 0.711315 5 6 0 -2.393581 1.174947 -0.030461 6 6 0 -3.132814 0.213374 -0.615990 7 1 0 -3.365558 -1.917937 -1.029295 8 1 0 -1.311727 -2.587080 0.215214 9 1 0 -2.678433 2.226186 -0.086131 10 1 0 -4.044354 0.440206 -1.165906 11 8 0 1.899166 1.242457 -0.849283 12 16 0 2.232489 -0.125987 -0.832397 13 8 0 3.212315 -0.928656 -0.215151 14 6 0 0.313824 -0.964375 1.514188 15 1 0 0.961924 -0.299247 2.066094 16 1 0 0.608810 -1.999615 1.605313 17 6 0 -0.429737 1.868850 1.241496 18 1 0 -0.697797 2.912057 1.153350 19 1 0 0.493165 1.719138 1.783617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525437 1.486982 0.000000 5 C 2.436721 2.832372 2.526623 1.472889 0.000000 6 C 1.457974 2.439197 2.876102 2.468987 1.346822 7 H 1.089177 2.133863 3.470254 3.960566 3.392394 8 H 2.129949 1.089896 2.187486 3.497566 3.922195 9 H 3.441210 3.922848 3.498514 2.186996 1.090570 10 H 2.184052 3.394282 3.963061 3.470226 2.134041 11 O 5.238257 4.597077 3.626969 3.452221 4.370663 12 S 5.084683 4.219298 3.454108 3.856465 4.871965 13 O 5.957681 4.884669 4.129499 4.816359 5.990436 14 C 3.675120 2.442313 1.344123 2.486238 3.780566 15 H 4.601416 3.453564 2.143453 2.774828 4.222346 16 H 4.047803 2.705981 2.139462 3.487765 4.665613 17 C 4.215543 3.778994 2.485574 1.343669 2.440504 18 H 4.874961 4.662390 3.486576 2.137765 2.700860 19 H 4.918826 4.221176 2.773515 2.143268 3.452582 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012607 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 O 5.141425 6.143110 5.109632 4.743894 6.005771 12 S 5.380378 5.881154 4.440263 5.496070 6.311146 13 O 6.459532 6.701486 4.837617 6.683605 7.445600 14 C 4.219486 4.573449 2.638735 4.657714 5.305607 15 H 4.921710 5.561356 3.718793 4.925656 6.004618 16 H 4.881727 4.769008 2.442530 5.614654 5.940061 17 C 3.673891 5.302385 4.656874 2.635700 4.571878 18 H 4.042618 5.933779 5.612265 2.435088 4.763239 19 H 4.601430 6.002544 4.925550 3.716462 5.560974 11 12 13 14 15 11 O 0.000000 12 S 1.408556 0.000000 13 O 2.615381 1.409017 0.000000 14 C 3.601306 3.144937 3.375372 0.000000 15 H 3.428512 3.169480 3.265654 1.080291 0.000000 16 H 4.266273 3.476959 3.352503 1.080297 1.796735 17 C 3.191788 3.920185 4.817925 2.941837 2.705056 18 H 3.679988 4.664705 5.649145 4.022474 3.728304 19 H 3.022619 3.643249 4.289483 2.702960 2.091269 16 17 18 19 16 H 0.000000 17 C 4.021935 0.000000 18 H 5.102549 1.080697 0.000000 19 H 3.724820 1.080767 1.799634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362372 0.5797669 0.5259468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0494220208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126968144835E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029638 -0.000036364 -0.000043736 2 6 -0.000000505 0.000012056 0.000026950 3 6 -0.000112971 0.000024796 0.000127999 4 6 -0.000167169 0.000017432 0.000108974 5 6 -0.000150877 -0.000042747 0.000050731 6 6 -0.000047774 -0.000055045 -0.000013726 7 1 0.000013466 -0.000000062 -0.000007030 8 1 0.000005066 0.000004961 0.000001253 9 1 -0.000017528 -0.000007466 0.000006143 10 1 -0.000001246 -0.000007933 -0.000003655 11 8 0.000528575 0.000090422 -0.000116701 12 16 0.000605563 0.000077131 -0.000452678 13 8 -0.000184266 -0.000214009 -0.000134106 14 6 -0.000183350 0.000073250 0.000231205 15 1 -0.000024818 0.000005969 0.000024690 16 1 -0.000012513 0.000007710 0.000022025 17 6 -0.000233432 0.000041857 0.000144560 18 1 -0.000023076 0.000001482 0.000012158 19 1 -0.000022783 0.000006561 0.000014942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605563 RMS 0.000148549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019810367 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.15632 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730224 -1.187448 -0.533346 2 6 0 -1.620468 -1.544273 0.141513 3 6 0 -0.771943 -0.556996 0.831302 4 6 0 -1.165186 0.872438 0.716155 5 6 0 -2.400134 1.173390 -0.028048 6 6 0 -3.135248 0.210670 -0.616853 7 1 0 -3.360609 -1.920543 -1.034799 8 1 0 -1.309216 -2.586148 0.215707 9 1 0 -2.687807 2.223899 -0.082733 10 1 0 -4.046091 0.435816 -1.168625 11 8 0 1.916742 1.246426 -0.853135 12 16 0 2.241718 -0.123870 -0.840827 13 8 0 3.208345 -0.938085 -0.218281 14 6 0 0.305680 -0.961389 1.525328 15 1 0 0.950646 -0.295051 2.079435 16 1 0 0.602287 -1.996085 1.617255 17 6 0 -0.439994 1.870821 1.247843 18 1 0 -0.709899 2.913518 1.159641 19 1 0 0.482087 1.722604 1.791756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473268 0.000000 4 C 2.872930 2.525468 1.487004 0.000000 5 C 2.436769 2.832371 2.526603 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 1.089159 2.133864 3.470271 3.960614 3.392415 8 H 2.129955 1.089902 2.187482 3.497572 3.922199 9 H 3.441241 3.922833 3.498481 2.187017 1.090557 10 H 2.184049 3.394239 3.963007 3.470252 2.134035 11 O 5.255502 4.614020 3.649478 3.478623 4.395625 12 S 5.093717 4.230723 3.473581 3.876057 4.887769 13 O 5.952147 4.879995 4.133951 4.824825 5.995795 14 C 3.675045 2.442283 1.344052 2.486187 3.780435 15 H 4.601283 3.453509 2.143307 2.774582 4.222029 16 H 4.047791 2.706029 2.139441 3.487745 4.665526 17 C 4.215542 3.778935 2.485556 1.343638 2.440585 18 H 4.875022 4.662362 3.486563 2.137750 2.701027 19 H 4.918683 4.220962 2.773380 2.143177 3.452610 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305709 2.494261 0.000000 11 O 5.162482 6.157364 5.122290 4.769784 6.025944 12 S 5.392017 5.886572 4.448394 5.512435 6.321174 13 O 6.459077 6.692016 4.828335 6.691870 7.444300 14 C 4.219318 4.573390 2.638719 4.657561 5.305419 15 H 4.921408 5.561258 3.718814 4.925284 6.004285 16 H 4.881616 4.769029 2.442612 5.614529 5.939923 17 C 3.673906 5.302347 4.656761 2.635860 4.571924 18 H 4.042727 5.933799 5.612176 2.435403 4.763404 19 H 4.601353 6.002352 4.925245 3.716615 5.560942 11 12 13 14 15 11 O 0.000000 12 S 1.408358 0.000000 13 O 2.615983 1.408857 0.000000 14 C 3.623127 3.169916 3.386175 0.000000 15 H 3.451008 3.197514 3.284843 1.080287 0.000000 16 H 4.283047 3.497869 3.358585 1.080288 1.796797 17 C 3.218413 3.941181 4.832168 2.941843 2.704890 18 H 3.705362 4.683977 5.664464 4.022441 3.728049 19 H 3.046380 3.665550 4.307203 2.702946 2.091229 16 17 18 19 16 H 0.000000 17 C 4.021912 0.000000 18 H 5.102494 1.080669 0.000000 19 H 3.724720 1.080760 1.799632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276973 0.5768782 0.5239637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7470867685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 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) = -0.127656756158E-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=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027993 -0.000035186 -0.000039439 2 6 -0.000002474 0.000009758 0.000028750 3 6 -0.000107202 0.000018982 0.000125323 4 6 -0.000154842 0.000013432 0.000099688 5 6 -0.000139007 -0.000041700 0.000045379 6 6 -0.000043187 -0.000052220 -0.000013421 7 1 0.000012846 0.000000117 -0.000006301 8 1 0.000004490 0.000004524 0.000001603 9 1 -0.000016087 -0.000007094 0.000005462 10 1 -0.000000934 -0.000007435 -0.000003455 11 8 0.000501560 0.000087048 -0.000097536 12 16 0.000579182 0.000080936 -0.000430258 13 8 -0.000190547 -0.000192863 -0.000136742 14 6 -0.000181986 0.000065079 0.000225975 15 1 -0.000024661 0.000004924 0.000023957 16 1 -0.000012857 0.000006811 0.000021819 17 6 -0.000211034 0.000037473 0.000126023 18 1 -0.000020642 0.000001455 0.000010128 19 1 -0.000020610 0.000005962 0.000013045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579182 RMS 0.000141172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021692323 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.42562 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729055 -1.189230 -0.535307 2 6 0 -1.620711 -1.544174 0.142831 3 6 0 -0.777260 -0.555762 0.837238 4 6 0 -1.172415 0.873062 0.720840 5 6 0 -2.406502 1.171783 -0.025753 6 6 0 -3.137588 0.207952 -0.617736 7 1 0 -3.355708 -1.923136 -1.040197 8 1 0 -1.306890 -2.585328 0.216422 9 1 0 -2.696902 2.221573 -0.079529 10 1 0 -4.047720 0.431455 -1.171355 11 8 0 1.934341 1.250562 -0.856539 12 16 0 2.250960 -0.121537 -0.849356 13 8 0 3.204006 -0.947421 -0.221606 14 6 0 0.297215 -0.958649 1.536871 15 1 0 0.938969 -0.291161 2.093312 16 1 0 0.595271 -1.992835 1.629757 17 6 0 -0.449790 1.872668 1.253652 18 1 0 -0.721325 2.914886 1.165122 19 1 0 0.471516 1.725912 1.799257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 1.089140 2.133866 3.470284 3.960649 3.392434 8 H 2.129962 1.089909 2.187478 3.497568 3.922203 9 H 3.441271 3.922816 3.498439 2.187037 1.090543 10 H 2.184045 3.394196 3.962947 3.470273 2.134030 11 O 5.272858 4.631165 3.672120 3.504649 4.420332 12 S 5.102857 4.242425 3.493318 3.895413 4.903362 13 O 5.946267 4.875123 4.138239 4.832745 6.000599 14 C 3.674969 2.442259 1.343987 2.486139 3.780294 15 H 4.601148 3.453459 2.143170 2.774354 4.221708 16 H 4.047768 2.706072 2.139417 3.487723 4.665422 17 C 4.215523 3.778861 2.485539 1.343610 2.440663 18 H 4.875059 4.662316 3.486550 2.137736 2.701188 19 H 4.918525 4.220737 2.773257 2.143093 3.452638 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 O 5.183486 6.171767 5.135258 4.795312 6.046081 12 S 5.403579 5.892106 4.456955 5.528484 6.331102 13 O 6.458144 6.682212 4.819003 6.699509 7.442503 14 C 4.219142 4.573332 2.638716 4.657391 5.305218 15 H 4.921099 5.561158 3.718844 4.924898 6.003940 16 H 4.881488 4.769041 2.442700 5.614383 5.939762 17 C 3.673912 5.302285 4.656629 2.636022 4.571963 18 H 4.042821 5.933790 5.612064 2.435722 4.763555 19 H 4.601270 6.002141 4.924924 3.716771 5.560903 11 12 13 14 15 11 O 0.000000 12 S 1.408174 0.000000 13 O 2.616547 1.408705 0.000000 14 C 3.645437 3.195616 3.397323 0.000000 15 H 3.474089 3.226358 3.304529 1.080285 0.000000 16 H 4.300511 3.519810 3.365402 1.080280 1.796860 17 C 3.244072 3.961508 4.845567 2.941868 2.704780 18 H 3.729564 4.702389 5.678790 4.022424 3.727848 19 H 3.069050 3.687091 4.324014 2.702979 2.091306 16 17 18 19 16 H 0.000000 17 C 4.021905 0.000000 18 H 5.102453 1.080642 0.000000 19 H 3.724664 1.080753 1.799627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192118 0.5740385 0.5220057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4492371717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 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) = -0.128308925547E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026479 -0.000034194 -0.000035476 2 6 -0.000004201 0.000007614 0.000030281 3 6 -0.000101564 0.000013684 0.000122787 4 6 -0.000143379 0.000009818 0.000091110 5 6 -0.000128181 -0.000040691 0.000040593 6 6 -0.000039127 -0.000049726 -0.000013033 7 1 0.000012268 0.000000261 -0.000005633 8 1 0.000003973 0.000004111 0.000001906 9 1 -0.000014780 -0.000006741 0.000004859 10 1 -0.000000679 -0.000006990 -0.000003257 11 8 0.000477161 0.000083540 -0.000080516 12 16 0.000553959 0.000084387 -0.000407753 13 8 -0.000196131 -0.000173230 -0.000139697 14 6 -0.000180705 0.000057811 0.000220548 15 1 -0.000024513 0.000003978 0.000023169 16 1 -0.000013183 0.000006020 0.000021576 17 6 -0.000190400 0.000033525 0.000108943 18 1 -0.000018406 0.000001400 0.000008278 19 1 -0.000018592 0.000005422 0.000011313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553959 RMS 0.000134369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023671557 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.69492 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727910 -1.191047 -0.537182 2 6 0 -1.621048 -1.544177 0.144293 3 6 0 -0.782656 -0.554684 0.843305 4 6 0 -1.179457 0.873572 0.725360 5 6 0 -2.412685 1.170123 -0.023575 6 6 0 -3.139837 0.205216 -0.618632 7 1 0 -3.350860 -1.925724 -1.045482 8 1 0 -1.304743 -2.584623 0.217355 9 1 0 -2.705719 2.219209 -0.076514 10 1 0 -4.049249 0.427118 -1.174083 11 8 0 1.951974 1.254864 -0.859509 12 16 0 2.260194 -0.118990 -0.857945 13 8 0 3.199295 -0.956664 -0.225145 14 6 0 0.288443 -0.956151 1.548789 15 1 0 0.926914 -0.287566 2.107681 16 1 0 0.587775 -1.989860 1.642795 17 6 0 -0.459113 1.874394 1.258911 18 1 0 -0.732065 2.916164 1.169788 19 1 0 0.461470 1.729065 1.806102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436859 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875936 2.469029 1.346806 7 H 1.089122 2.133868 3.470294 3.960672 3.392452 8 H 2.129972 1.089915 2.187474 3.497553 3.922206 9 H 3.441300 3.922798 3.498388 2.187056 1.090529 10 H 2.184042 3.394154 3.962880 3.470289 2.134025 11 O 5.290339 4.648520 3.694894 3.530305 4.444796 12 S 5.112081 4.254371 3.513263 3.914490 4.918717 13 O 5.940039 4.870048 4.142356 4.840114 6.004846 14 C 3.674892 2.442240 1.343926 2.486092 3.780140 15 H 4.601012 3.453415 2.143042 2.774141 4.221378 16 H 4.047736 2.706112 2.139391 3.487698 4.665302 17 C 4.215484 3.778769 2.485523 1.343583 2.440740 18 H 4.875071 4.662250 3.486536 2.137723 2.701344 19 H 4.918351 4.220498 2.773146 2.143015 3.452666 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457672 4.305693 2.494257 0.000000 11 O 5.204452 6.186338 5.148544 4.820493 6.066201 12 S 5.415045 5.897744 4.465915 5.544195 6.340918 13 O 6.456733 6.672073 4.809618 6.706524 7.440210 14 C 4.218956 4.573274 2.638727 4.657202 5.305001 15 H 4.920781 5.561057 3.718884 4.924496 6.003578 16 H 4.881342 4.769045 2.442795 5.614213 5.939577 17 C 3.673908 5.302199 4.656475 2.636190 4.571995 18 H 4.042901 5.933749 5.611929 2.436048 4.763695 19 H 4.601181 6.001906 4.924584 3.716931 5.560859 11 12 13 14 15 11 O 0.000000 12 S 1.408004 0.000000 13 O 2.617076 1.408562 0.000000 14 C 3.668218 3.221958 3.408798 0.000000 15 H 3.497722 3.255917 3.324679 1.080283 0.000000 16 H 4.318656 3.542716 3.372941 1.080273 1.796924 17 C 3.268770 3.981116 4.858113 2.941913 2.704728 18 H 3.752602 4.719901 5.692120 4.022425 3.727699 19 H 3.090622 3.707810 4.339907 2.703060 2.091504 16 17 18 19 16 H 0.000000 17 C 4.021914 0.000000 18 H 5.102428 1.080616 0.000000 19 H 3.724651 1.080746 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107970 0.5712512 0.5200744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1561307936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -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) = -0.128927723085E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025075 -0.000033359 -0.000031760 2 6 -0.000005662 0.000005639 0.000031529 3 6 -0.000095962 0.000008964 0.000120197 4 6 -0.000132690 0.000006630 0.000083172 5 6 -0.000118303 -0.000039703 0.000036297 6 6 -0.000035559 -0.000047546 -0.000012540 7 1 0.000011718 0.000000367 -0.000005012 8 1 0.000003513 0.000003728 0.000002166 9 1 -0.000013592 -0.000006410 0.000004320 10 1 -0.000000474 -0.000006597 -0.000003056 11 8 0.000455172 0.000079794 -0.000065458 12 16 0.000529264 0.000087343 -0.000384761 13 8 -0.000200958 -0.000155014 -0.000142849 14 6 -0.000179126 0.000051465 0.000214559 15 1 -0.000024329 0.000003137 0.000022300 16 1 -0.000013453 0.000005348 0.000021254 17 6 -0.000171527 0.000029970 0.000093299 18 1 -0.000016369 0.000001308 0.000006608 19 1 -0.000016737 0.000004936 0.000009734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529264 RMS 0.000128000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025738014 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.96422 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726790 -1.192904 -0.538964 2 6 0 -1.621472 -1.544282 0.145892 3 6 0 -0.788120 -0.553756 0.849484 4 6 0 -1.186309 0.873973 0.729707 5 6 0 -2.418688 1.168410 -0.021512 6 6 0 -3.142002 0.202457 -0.619532 7 1 0 -3.346068 -1.928314 -1.050640 8 1 0 -1.302766 -2.584033 0.218499 9 1 0 -2.714269 2.216804 -0.073685 10 1 0 -4.050691 0.422796 -1.176791 11 8 0 1.969667 1.259332 -0.862058 12 16 0 2.269391 -0.116233 -0.866552 13 8 0 3.194211 -0.965819 -0.228917 14 6 0 0.279392 -0.953880 1.561034 15 1 0 0.914514 -0.284248 2.122480 16 1 0 0.579830 -1.987144 1.656318 17 6 0 -0.467964 1.876004 1.263621 18 1 0 -0.742127 2.917357 1.173652 19 1 0 0.451952 1.732072 1.812286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473316 0.000000 4 C 2.873079 2.525503 1.487048 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875870 2.469031 1.346802 7 H 1.089104 2.133870 3.470300 3.960683 3.392468 8 H 2.129985 1.089921 2.187471 3.497528 3.922208 9 H 3.441329 3.922779 3.498328 2.187075 1.090514 10 H 2.184038 3.394112 3.962804 3.470300 2.134021 11 O 5.307971 4.666101 3.717802 3.555616 4.469054 12 S 5.121363 4.266518 3.533352 3.933244 4.933810 13 O 5.933460 4.864761 4.146288 4.846932 6.008542 14 C 3.674813 2.442229 1.343869 2.486047 3.779974 15 H 4.600873 3.453377 2.142922 2.773941 4.221037 16 H 4.047693 2.706149 2.139362 3.487671 4.665163 17 C 4.215424 3.778658 2.485507 1.343559 2.440815 18 H 4.875058 4.662163 3.486521 2.137711 2.701498 19 H 4.918156 4.220243 2.773045 2.142945 3.452695 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493144 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 O 5.225416 6.201105 5.162159 4.845363 6.086343 12 S 5.426395 5.903466 4.475230 5.559548 6.350610 13 O 6.454847 6.661597 4.800167 6.712922 7.437428 14 C 4.218758 4.573218 2.638754 4.656989 5.304766 15 H 4.920451 5.560953 3.718936 4.924071 6.003196 16 H 4.881177 4.769042 2.442902 5.614017 5.939364 17 C 3.673895 5.302087 4.656298 2.636365 4.572019 18 H 4.042968 5.933677 5.611767 2.436385 4.763824 19 H 4.601083 6.001644 4.924222 3.717097 5.560808 11 12 13 14 15 11 O 0.000000 12 S 1.407848 0.000000 13 O 2.617570 1.408427 0.000000 14 C 3.691438 3.248834 3.420562 0.000000 15 H 3.521854 3.286067 3.345240 1.080282 0.000000 16 H 4.337450 3.566483 3.381155 1.080267 1.796991 17 C 3.292543 3.999970 4.869821 2.941979 2.704732 18 H 3.774518 4.736490 5.704473 4.022443 3.727601 19 H 3.111118 3.727665 4.354895 2.703192 2.091825 16 17 18 19 16 H 0.000000 17 C 4.021940 0.000000 18 H 5.102419 1.080591 0.000000 19 H 3.724681 1.080739 1.799605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024718 0.5685191 0.5181704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8680076944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 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) = -0.129515518974E-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=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023746 -0.000032657 -0.000028220 2 6 -0.000006830 0.000003843 0.000032495 3 6 -0.000090337 0.000004868 0.000117354 4 6 -0.000122687 0.000003896 0.000075808 5 6 -0.000109283 -0.000038729 0.000032417 6 6 -0.000032440 -0.000045650 -0.000011931 7 1 0.000011186 0.000000436 -0.000004423 8 1 0.000003109 0.000003376 0.000002384 9 1 -0.000012513 -0.000006100 0.000003835 10 1 -0.000000315 -0.000006253 -0.000002850 11 8 0.000435364 0.000075663 -0.000052136 12 16 0.000504549 0.000089702 -0.000360949 13 8 -0.000205003 -0.000138076 -0.000146105 14 6 -0.000176901 0.000046029 0.000207726 15 1 -0.000024066 0.000002405 0.000021326 16 1 -0.000013635 0.000004798 0.000020821 17 6 -0.000154370 0.000026772 0.000079032 18 1 -0.000014529 0.000001176 0.000005118 19 1 -0.000015044 0.000004502 0.000008299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504549 RMS 0.000121931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027898707 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.23352 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725697 -1.194808 -0.540647 2 6 0 -1.621973 -1.544488 0.147624 3 6 0 -0.793634 -0.552969 0.855749 4 6 0 -1.192971 0.874271 0.733875 5 6 0 -2.424519 1.166643 -0.019562 6 6 0 -3.144093 0.199667 -0.620427 7 1 0 -3.341337 -1.930922 -1.055651 8 1 0 -1.300942 -2.583556 0.219848 9 1 0 -2.722567 2.214357 -0.071037 10 1 0 -4.052063 0.418472 -1.179464 11 8 0 1.987460 1.263966 -0.864202 12 16 0 2.278522 -0.113276 -0.875129 13 8 0 3.188751 -0.974896 -0.232945 14 6 0 0.270100 -0.951813 1.573547 15 1 0 0.901816 -0.281175 2.137627 16 1 0 0.571484 -1.984664 1.670263 17 6 0 -0.476356 1.877509 1.267789 18 1 0 -0.751538 2.918474 1.176739 19 1 0 0.442951 1.734947 1.817817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473329 0.000000 4 C 2.873106 2.525496 1.487056 0.000000 5 C 2.436942 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875797 2.469028 1.346799 7 H 1.089085 2.133873 3.470302 3.960680 3.392483 8 H 2.130001 1.089927 2.187468 3.497492 3.922210 9 H 3.441358 3.922759 3.498258 2.187094 1.090499 10 H 2.184035 3.394071 3.962720 3.470307 2.134018 11 O 5.325795 4.683931 3.740851 3.580622 4.493156 12 S 5.130672 4.278815 3.553507 3.951634 4.948614 13 O 5.926528 4.859252 4.150021 4.853210 6.011699 14 C 3.674733 2.442225 1.343816 2.486003 3.779792 15 H 4.600731 3.453344 2.142810 2.773754 4.220681 16 H 4.047641 2.706185 2.139330 3.487640 4.665006 17 C 4.215342 3.778528 2.485491 1.343536 2.440890 18 H 4.875018 4.662056 3.486506 2.137699 2.701651 19 H 4.917941 4.219971 2.772955 2.142880 3.452726 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 O 5.246426 6.216111 5.176116 4.869980 6.106561 12 S 5.437606 5.909251 4.484843 5.574526 6.360164 13 O 6.452492 6.650781 4.790631 6.718723 7.434162 14 C 4.218547 4.573163 2.638799 4.656753 5.304512 15 H 4.920107 5.560849 3.719002 4.923620 6.002793 16 H 4.880991 4.769032 2.443021 5.613794 5.939125 17 C 3.673872 5.301947 4.656096 2.636549 4.572037 18 H 4.043023 5.933571 5.611579 2.436736 4.763944 19 H 4.600978 6.001354 4.923833 3.717272 5.560751 11 12 13 14 15 11 O 0.000000 12 S 1.407704 0.000000 13 O 2.618032 1.408299 0.000000 14 C 3.715053 3.276113 3.432560 0.000000 15 H 3.546415 3.316656 3.366145 1.080281 0.000000 16 H 4.356845 3.590974 3.389973 1.080263 1.797060 17 C 3.315450 4.018044 4.880720 2.942065 2.704791 18 H 3.795385 4.752150 5.715892 4.022478 3.727552 19 H 3.130585 3.746627 4.369016 2.703373 2.092268 16 17 18 19 16 H 0.000000 17 C 4.021982 0.000000 18 H 5.102423 1.080567 0.000000 19 H 3.724755 1.080731 1.799589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942576 0.5658451 0.5162937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5850836523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -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) = -0.130074019831E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 0.000022463 -0.000032065 -0.000024795 2 6 -0.000007694 0.000002233 0.000033166 3 6 -0.000084647 0.000001433 0.000114099 4 6 -0.000113289 0.000001623 0.000068932 5 6 -0.000101034 -0.000037763 0.000028881 6 6 -0.000029728 -0.000044007 -0.000011196 7 1 0.000010659 0.000000467 -0.000003855 8 1 0.000002757 0.000003059 0.000002564 9 1 -0.000011531 -0.000005815 0.000003394 10 1 -0.000000199 -0.000005956 -0.000002635 11 8 0.000417480 0.000071004 -0.000040299 12 16 0.000479391 0.000091402 -0.000336104 13 8 -0.000208248 -0.000122266 -0.000149380 14 6 -0.000173736 0.000041471 0.000199853 15 1 -0.000023691 0.000001785 0.000020242 16 1 -0.000013698 0.000004365 0.000020253 17 6 -0.000138862 0.000023909 0.000066087 18 1 -0.000012880 0.000001007 0.000003797 19 1 -0.000013512 0.000004115 0.000006997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479391 RMS 0.000116052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030171197 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.50283 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724632 -1.196768 -0.542219 2 6 0 -1.622540 -1.544792 0.149482 3 6 0 -0.799181 -0.552308 0.862073 4 6 0 -1.199450 0.874476 0.737859 5 6 0 -2.430194 1.164818 -0.017722 6 6 0 -3.146121 0.196834 -0.621307 7 1 0 -3.336672 -1.933562 -1.060492 8 1 0 -1.299250 -2.583187 0.221397 9 1 0 -2.730636 2.211864 -0.068568 10 1 0 -4.053383 0.414128 -1.182086 11 8 0 2.005402 1.268763 -0.865954 12 16 0 2.287554 -0.110128 -0.883627 13 8 0 3.182910 -0.983915 -0.237251 14 6 0 0.260617 -0.949920 1.586258 15 1 0 0.888879 -0.278307 2.153028 16 1 0 0.562801 -1.982386 1.684549 17 6 0 -0.484312 1.878921 1.271431 18 1 0 -0.760341 2.919524 1.179083 19 1 0 0.434443 1.737708 1.822712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525481 1.487063 0.000000 5 C 2.436981 2.832358 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469020 1.346795 7 H 1.089067 2.133876 3.470300 3.960665 3.392496 8 H 2.130019 1.089932 2.187466 3.497446 3.922213 9 H 3.441388 3.922740 3.498178 2.187112 1.090484 10 H 2.184032 3.394030 3.962627 3.470308 2.134015 11 O 5.343863 4.702039 3.764049 3.605378 4.517169 12 S 5.139975 4.291201 3.573643 3.969616 4.963106 13 O 5.919237 4.853504 4.153534 4.858964 6.014332 14 C 3.674650 2.442228 1.343767 2.485960 3.779594 15 H 4.600585 3.453318 2.142705 2.773577 4.220309 16 H 4.047580 2.706221 2.139295 3.487608 4.664830 17 C 4.215236 3.778378 2.485475 1.343514 2.440966 18 H 4.874954 4.661929 3.486490 2.137689 2.701804 19 H 4.917703 4.219678 2.772874 2.142820 3.452759 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442324 2.493259 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494280 0.000000 11 O 5.267549 6.231412 5.190431 4.894417 6.126925 12 S 5.448656 5.915075 4.494692 5.589114 6.369568 13 O 6.449674 6.639617 4.780982 6.723949 7.430422 14 C 4.218322 4.573109 2.638862 4.656492 5.304238 15 H 4.919747 5.560743 3.719083 4.923142 6.002366 16 H 4.880785 4.769017 2.443156 5.613544 5.938857 17 C 3.673839 5.301778 4.655868 2.636744 4.572048 18 H 4.043066 5.933432 5.611365 2.437104 4.764058 19 H 4.600864 6.001033 4.923417 3.717457 5.560688 11 12 13 14 15 11 O 0.000000 12 S 1.407573 0.000000 13 O 2.618464 1.408180 0.000000 14 C 3.739007 3.303643 3.444726 0.000000 15 H 3.571316 3.347514 3.387314 1.080280 0.000000 16 H 4.376772 3.616027 3.399299 1.080260 1.797132 17 C 3.337571 4.035322 4.890855 2.942171 2.704902 18 H 3.815301 4.766888 5.726436 4.022529 3.727548 19 H 3.149086 3.764676 4.382322 2.703603 2.092831 16 17 18 19 16 H 0.000000 17 C 4.022039 0.000000 18 H 5.102442 1.080544 0.000000 19 H 3.724871 1.080723 1.799570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861774 0.5632316 0.5144438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3075576955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -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) = -0.130604367148E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021196 -0.000031560 -0.000021444 2 6 -0.000008250 0.000000808 0.000033542 3 6 -0.000078881 -0.000001339 0.000110315 4 6 -0.000104435 -0.000000188 0.000062466 5 6 -0.000093465 -0.000036789 0.000025629 6 6 -0.000027391 -0.000042589 -0.000010331 7 1 0.000010128 0.000000461 -0.000003302 8 1 0.000002457 0.000002778 0.000002705 9 1 -0.000010633 -0.000005553 0.000002987 10 1 -0.000000121 -0.000005700 -0.000002410 11 8 0.000401257 0.000065656 -0.000029688 12 16 0.000453514 0.000092440 -0.000310161 13 8 -0.000210694 -0.000107428 -0.000152593 14 6 -0.000169425 0.000037735 0.000190853 15 1 -0.000023175 0.000001278 0.000019048 16 1 -0.000013622 0.000004041 0.000019542 17 6 -0.000124908 0.000021365 0.000054383 18 1 -0.000011414 0.000000809 0.000002642 19 1 -0.000012135 0.000003774 0.000005816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453514 RMS 0.000110284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032585043 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.77213 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723596 -1.198795 -0.543669 2 6 0 -1.623158 -1.545190 0.151459 3 6 0 -0.804738 -0.551755 0.868424 4 6 0 -1.205753 0.874599 0.741652 5 6 0 -2.435728 1.162933 -0.015993 6 6 0 -3.148100 0.193945 -0.622161 7 1 0 -3.332078 -1.936255 -1.065137 8 1 0 -1.297666 -2.582920 0.223137 9 1 0 -2.738501 2.209318 -0.066277 10 1 0 -4.054672 0.409740 -1.184637 11 8 0 2.023556 1.273725 -0.867318 12 16 0 2.296450 -0.106799 -0.891998 13 8 0 3.176682 -0.992896 -0.241861 14 6 0 0.250997 -0.948165 1.599089 15 1 0 0.875767 -0.275598 2.168578 16 1 0 0.553855 -1.980268 1.699087 17 6 0 -0.491863 1.880254 1.274562 18 1 0 -0.768590 2.920515 1.180725 19 1 0 0.426399 1.740379 1.826988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437021 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875631 2.469005 1.346793 7 H 1.089049 2.133880 3.470294 3.960637 3.392509 8 H 2.130040 1.089938 2.187465 3.497391 3.922217 9 H 3.441418 3.922720 3.498090 2.187131 1.090468 10 H 2.184030 3.393989 3.962525 3.470306 2.134012 11 O 5.362234 4.720457 3.787403 3.629948 4.541172 12 S 5.149238 4.303615 3.593666 3.987151 4.977259 13 O 5.911579 4.847494 4.156807 4.864213 6.016458 14 C 3.674565 2.442239 1.343722 2.485917 3.779380 15 H 4.600434 3.453297 2.142607 2.773409 4.219920 16 H 4.047510 2.706257 2.139258 3.487573 4.664635 17 C 4.215108 3.778208 2.485459 1.343493 2.441043 18 H 4.874864 4.661781 3.486474 2.137679 2.701958 19 H 4.917441 4.219366 2.772801 2.142767 3.452795 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493323 0.000000 9 H 2.130377 4.305327 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 O 5.288861 6.247073 5.205124 4.918758 6.147520 12 S 5.459522 5.920913 4.504705 5.603298 6.378808 13 O 6.446401 6.628097 4.771184 6.728625 7.426217 14 C 4.218083 4.573057 2.638944 4.656204 5.303944 15 H 4.919370 5.560635 3.719178 4.922633 6.001914 16 H 4.880559 4.768998 2.443306 5.613265 5.938562 17 C 3.673797 5.301580 4.655613 2.636952 4.572054 18 H 4.043099 5.933261 5.611123 2.437491 4.764165 19 H 4.600742 6.000681 4.922972 3.717653 5.560619 11 12 13 14 15 11 O 0.000000 12 S 1.407454 0.000000 13 O 2.618868 1.408068 0.000000 14 C 3.763233 3.331259 3.456983 0.000000 15 H 3.596455 3.378455 3.408657 1.080279 0.000000 16 H 4.397150 3.641462 3.409019 1.080259 1.797206 17 C 3.358997 4.051796 4.900281 2.942296 2.705064 18 H 3.834381 4.780720 5.736176 4.022595 3.727587 19 H 3.166696 3.781804 4.394882 2.703881 2.093509 16 17 18 19 16 H 0.000000 17 C 4.022111 0.000000 18 H 5.102474 1.080522 0.000000 19 H 3.725026 1.080714 1.799549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782554 0.5606813 0.5126197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0356297533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 0.000056 -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) = -0.131107282597E-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019920 -0.000031115 -0.000018146 2 6 -0.000008496 -0.000000434 0.000033627 3 6 -0.000073051 -0.000003453 0.000105936 4 6 -0.000096075 -0.000001562 0.000056335 5 6 -0.000086502 -0.000035797 0.000022617 6 6 -0.000025393 -0.000041371 -0.000009339 7 1 0.000009585 0.000000419 -0.000002762 8 1 0.000002201 0.000002531 0.000002810 9 1 -0.000009813 -0.000005313 0.000002610 10 1 -0.000000078 -0.000005484 -0.000002172 11 8 0.000386432 0.000059449 -0.000020048 12 16 0.000426811 0.000092873 -0.000283200 13 8 -0.000212364 -0.000093401 -0.000155686 14 6 -0.000163850 0.000034752 0.000180745 15 1 -0.000022505 0.000000879 0.000017756 16 1 -0.000013397 0.000003816 0.000018688 17 6 -0.000112401 0.000019137 0.000043842 18 1 -0.000010121 0.000000595 0.000001639 19 1 -0.000010903 0.000003477 0.000004750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426811 RMS 0.000104585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035184722 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.04144 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722592 -1.200900 -0.544984 2 6 0 -1.623812 -1.545679 0.153549 3 6 0 -0.810281 -0.551293 0.874768 4 6 0 -1.211889 0.874650 0.745247 5 6 0 -2.441139 1.160984 -0.014373 6 6 0 -3.150046 0.190986 -0.622977 7 1 0 -3.327562 -1.939024 -1.069552 8 1 0 -1.296164 -2.582747 0.225065 9 1 0 -2.746190 2.206715 -0.064166 10 1 0 -4.055954 0.405280 -1.187100 11 8 0 2.041986 1.278848 -0.868292 12 16 0 2.305172 -0.103303 -0.900194 13 8 0 3.170058 -1.001866 -0.246804 14 6 0 0.241303 -0.946508 1.611959 15 1 0 0.862555 -0.272996 2.184170 16 1 0 0.544729 -1.978267 1.713781 17 6 0 -0.499044 1.881525 1.277201 18 1 0 -0.776343 2.921462 1.181704 19 1 0 0.418784 1.742986 1.830667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487071 0.000000 5 C 2.437059 2.832357 2.526294 1.473115 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 1.089031 2.133884 3.470285 3.960597 3.392521 8 H 2.130065 1.089944 2.187464 3.497326 3.922222 9 H 3.441450 3.922701 3.497992 2.187150 1.090453 10 H 2.184028 3.393949 3.962413 3.470299 2.134010 11 O 5.380974 4.739218 3.810919 3.654392 4.565247 12 S 5.158421 4.315987 3.613479 4.004196 4.991049 13 O 5.903546 4.841200 4.159813 4.868977 6.018096 14 C 3.674478 2.442257 1.343679 2.485875 3.779150 15 H 4.600279 3.453283 2.142514 2.773249 4.219513 16 H 4.047432 2.706294 2.139217 3.487535 4.664421 17 C 4.214957 3.778018 2.485443 1.343473 2.441122 18 H 4.874751 4.661614 3.486458 2.137670 2.702115 19 H 4.917156 4.219033 2.772736 2.142718 3.452834 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493390 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457668 4.305689 2.494319 0.000000 11 O 5.310444 6.263166 5.220210 4.943095 6.168438 12 S 5.470179 5.926740 4.514806 5.617062 6.387871 13 O 6.442679 6.616211 4.761196 6.732781 7.421554 14 C 4.217829 4.573006 2.639045 4.655891 5.303628 15 H 4.918976 5.560525 3.719289 4.922095 6.001437 16 H 4.880313 4.768975 2.443473 5.612960 5.938239 17 C 3.673746 5.301355 4.655332 2.637173 4.572055 18 H 4.043122 5.933059 5.610854 2.437899 4.764267 19 H 4.600611 6.000299 4.922497 3.717862 5.560544 11 12 13 14 15 11 O 0.000000 12 S 1.407347 0.000000 13 O 2.619246 1.407963 0.000000 14 C 3.787653 3.358789 3.469247 0.000000 15 H 3.621712 3.409287 3.430082 1.080277 0.000000 16 H 4.417882 3.667085 3.419007 1.080260 1.797284 17 C 3.379821 4.067458 4.909058 2.942439 2.705274 18 H 3.852745 4.793666 5.745191 4.022675 3.727665 19 H 3.183486 3.798005 4.406769 2.704203 2.094298 16 17 18 19 16 H 0.000000 17 C 4.022196 0.000000 18 H 5.102517 1.080501 0.000000 19 H 3.725219 1.080706 1.799524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705172 0.5581971 0.5108204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7695277541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131583236308E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 0.000018621 -0.000030710 -0.000014900 2 6 -0.000008446 -0.000001501 0.000033420 3 6 -0.000067184 -0.000004935 0.000100943 4 6 -0.000088177 -0.000002520 0.000050503 5 6 -0.000080083 -0.000034783 0.000019810 6 6 -0.000023705 -0.000040324 -0.000008234 7 1 0.000009026 0.000000342 -0.000002234 8 1 0.000001990 0.000002319 0.000002880 9 1 -0.000009058 -0.000005094 0.000002256 10 1 -0.000000065 -0.000005302 -0.000001924 11 8 0.000372758 0.000052171 -0.000011148 12 16 0.000399346 0.000092848 -0.000255439 13 8 -0.000213305 -0.000080025 -0.000158609 14 6 -0.000157003 0.000032440 0.000169651 15 1 -0.000021676 0.000000585 0.000016387 16 1 -0.000013019 0.000003673 0.000017704 17 6 -0.000101222 0.000017217 0.000034373 18 1 -0.000008990 0.000000375 0.000000777 19 1 -0.000009809 0.000003224 0.000003784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399346 RMS 0.000098953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038032926 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.31074 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721623 -1.203095 -0.546147 2 6 0 -1.624485 -1.546252 0.155746 3 6 0 -0.815784 -0.550900 0.881069 4 6 0 -1.217867 0.874643 0.748635 5 6 0 -2.446446 1.158966 -0.012865 6 6 0 -3.151975 0.187939 -0.623745 7 1 0 -3.323132 -1.941892 -1.073705 8 1 0 -1.294714 -2.582660 0.227172 9 1 0 -2.753733 2.204045 -0.062239 10 1 0 -4.057254 0.400720 -1.189452 11 8 0 2.060760 1.284127 -0.868859 12 16 0 2.313682 -0.099651 -0.908167 13 8 0 3.163027 -1.010852 -0.252110 14 6 0 0.231602 -0.944909 1.624782 15 1 0 0.849322 -0.270448 2.199690 16 1 0 0.535515 -1.976335 1.728533 17 6 0 -0.505891 1.882753 1.279362 18 1 0 -0.783666 2.922375 1.182059 19 1 0 0.411564 1.745560 1.833765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458150 2.438904 2.875437 2.468960 1.346788 7 H 1.089014 2.133888 3.470272 3.960547 3.392533 8 H 2.130092 1.089951 2.187465 3.497253 3.922228 9 H 3.441482 3.922683 3.497885 2.187169 1.090437 10 H 2.184027 3.393910 3.962294 3.470288 2.134009 11 O 5.400148 4.758350 3.834590 3.678771 4.589477 12 S 5.167488 4.328247 3.632980 4.020706 5.004448 13 O 5.895127 4.834591 4.162522 4.873276 6.019264 14 C 3.674388 2.442282 1.343640 2.485833 3.778904 15 H 4.600120 3.453275 2.142427 2.773097 4.219089 16 H 4.047347 2.706331 2.139174 3.487496 4.664190 17 C 4.214785 3.777809 2.485426 1.343453 2.441203 18 H 4.874615 4.661429 3.486441 2.137660 2.702275 19 H 4.916850 4.218681 2.772678 2.142674 3.452877 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442339 2.493460 0.000000 9 H 2.130391 4.305353 5.012489 0.000000 10 H 1.088499 2.457675 4.305695 2.494345 0.000000 11 O 5.332384 6.279765 5.235698 4.967517 6.189773 12 S 5.480603 5.932531 4.524914 5.630391 6.396743 13 O 6.438515 6.603947 4.750973 6.736443 7.416442 14 C 4.217560 4.572957 2.639163 4.655553 5.303293 15 H 4.918565 5.560414 3.719415 4.921529 6.000937 16 H 4.880049 4.768949 2.443655 5.612628 5.937891 17 C 3.673687 5.301102 4.655026 2.637407 4.572051 18 H 4.043137 5.932828 5.610561 2.438327 4.764366 19 H 4.600473 5.999886 4.921993 3.718084 5.560465 11 12 13 14 15 11 O 0.000000 12 S 1.407251 0.000000 13 O 2.619600 1.407866 0.000000 14 C 3.812174 3.386052 3.481427 0.000000 15 H 3.646955 3.439811 3.451486 1.080276 0.000000 16 H 4.438856 3.692697 3.429129 1.080263 1.797364 17 C 3.400133 4.082303 4.917247 2.942598 2.705527 18 H 3.870515 4.805752 5.753565 4.022768 3.727780 19 H 3.199523 3.813273 4.418058 2.704567 2.095190 16 17 18 19 16 H 0.000000 17 C 4.022293 0.000000 18 H 5.102572 1.080482 0.000000 19 H 3.725446 1.080698 1.799497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629901 0.5557823 0.5090451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5095368049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132032613711E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017298 -0.000030323 -0.000011730 2 6 -0.000008120 -0.000002401 0.000032939 3 6 -0.000061327 -0.000005823 0.000095387 4 6 -0.000080722 -0.000003095 0.000044922 5 6 -0.000074161 -0.000033742 0.000017191 6 6 -0.000022292 -0.000039422 -0.000007028 7 1 0.000008451 0.000000234 -0.000001723 8 1 0.000001819 0.000002141 0.000002914 9 1 -0.000008362 -0.000004896 0.000001925 10 1 -0.000000081 -0.000005152 -0.000001664 11 8 0.000359983 0.000043641 -0.000002791 12 16 0.000371349 0.000092536 -0.000227198 13 8 -0.000213582 -0.000067164 -0.000161333 14 6 -0.000148956 0.000030708 0.000157771 15 1 -0.000020694 0.000000388 0.000014964 16 1 -0.000012498 0.000003598 0.000016613 17 6 -0.000091258 0.000015601 0.000025886 18 1 -0.000008009 0.000000160 0.000000047 19 1 -0.000008839 0.000003011 0.000002910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371349 RMS 0.000093421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041200844 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.58005 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720689 -1.205393 -0.547145 2 6 0 -1.625156 -1.546905 0.158039 3 6 0 -0.821217 -0.550555 0.887291 4 6 0 -1.223695 0.874592 0.751803 5 6 0 -2.451667 1.156874 -0.011470 6 6 0 -3.153905 0.184788 -0.624450 7 1 0 -3.318795 -1.944883 -1.077557 8 1 0 -1.293284 -2.582650 0.229451 9 1 0 -2.761159 2.201302 -0.060501 10 1 0 -4.058600 0.396029 -1.191671 11 8 0 2.079939 1.289555 -0.868994 12 16 0 2.321937 -0.095853 -0.915873 13 8 0 3.155578 -1.019881 -0.257810 14 6 0 0.221964 -0.943323 1.637474 15 1 0 0.836151 -0.267896 2.215025 16 1 0 0.526308 -1.974423 1.743242 17 6 0 -0.512440 1.883959 1.281058 18 1 0 -0.790622 2.923271 1.181824 19 1 0 0.404704 1.748133 1.836296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873081 2.525346 1.487074 0.000000 5 C 2.437136 2.832362 2.526154 1.473155 0.000000 6 C 1.458169 2.438877 2.875330 2.468930 1.346787 7 H 1.088997 2.133893 3.470256 3.960486 3.392544 8 H 2.130123 1.089957 2.187467 3.497172 3.922236 9 H 3.441516 3.922667 3.497771 2.187189 1.090421 10 H 2.184027 3.393871 3.962166 3.470274 2.134009 11 O 5.419814 4.777869 3.858399 3.703130 4.613936 12 S 5.176400 4.340320 3.652063 4.036634 5.017426 13 O 5.886310 4.827639 4.164903 4.877128 6.019978 14 C 3.674296 2.442313 1.343603 2.485791 3.778644 15 H 4.599956 3.453272 2.142345 2.772952 4.218649 16 H 4.047255 2.706370 2.139129 3.487455 4.663943 17 C 4.214592 3.777583 2.485408 1.343434 2.441286 18 H 4.874460 4.661228 3.486424 2.137652 2.702438 19 H 4.916522 4.218311 2.772627 2.142634 3.452923 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493534 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088502 2.457683 4.305705 2.494375 0.000000 11 O 5.354758 6.296938 5.251589 4.992112 6.211616 12 S 5.490768 5.938258 4.534947 5.643266 6.405409 13 O 6.433912 6.591291 4.740468 6.739639 7.410888 14 C 4.217278 4.572909 2.639299 4.655192 5.302939 15 H 4.918139 5.560302 3.719554 4.920935 6.000414 16 H 4.879767 4.768920 2.443853 5.612273 5.937520 17 C 3.673619 5.300823 4.654695 2.637655 4.572042 18 H 4.043144 5.932570 5.610245 2.438775 4.764463 19 H 4.600328 5.999446 4.921463 3.718318 5.560382 11 12 13 14 15 11 O 0.000000 12 S 1.407166 0.000000 13 O 2.619931 1.407776 0.000000 14 C 3.836691 3.412868 3.493429 0.000000 15 H 3.672034 3.469824 3.472770 1.080274 0.000000 16 H 4.459944 3.718091 3.439247 1.080268 1.797447 17 C 3.420010 4.096322 4.924912 2.942772 2.705822 18 H 3.887802 4.816998 5.761379 4.022871 3.727927 19 H 3.214857 3.827598 4.428825 2.704969 2.096177 16 17 18 19 16 H 0.000000 17 C 4.022402 0.000000 18 H 5.102636 1.080464 0.000000 19 H 3.725704 1.080690 1.799468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557027 0.5534411 0.5072935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2560265384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000409 -0.000024 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132455860337E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015965 -0.000029934 -0.000008660 2 6 -0.000007537 -0.000003142 0.000032202 3 6 -0.000055550 -0.000006168 0.000089325 4 6 -0.000073700 -0.000003326 0.000039592 5 6 -0.000068699 -0.000032673 0.000014756 6 6 -0.000021130 -0.000038639 -0.000005742 7 1 0.000007862 0.000000096 -0.000001237 8 1 0.000001685 0.000001994 0.000002918 9 1 -0.000007722 -0.000004717 0.000001614 10 1 -0.000000118 -0.000005029 -0.000001398 11 8 0.000347872 0.000033677 0.000005186 12 16 0.000343132 0.000092205 -0.000198917 13 8 -0.000213234 -0.000054744 -0.000163800 14 6 -0.000139857 0.000029474 0.000145356 15 1 -0.000019579 0.000000280 0.000013524 16 1 -0.000011849 0.000003575 0.000015445 17 6 -0.000082397 0.000014274 0.000018288 18 1 -0.000007161 -0.000000041 -0.000000573 19 1 -0.000007984 0.000002838 0.000002119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347872 RMS 0.000088045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044759516 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.84935 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719794 -1.207807 -0.547960 2 6 0 -1.625806 -1.547630 0.160422 3 6 0 -0.826548 -0.550234 0.893394 4 6 0 -1.229378 0.874509 0.754740 5 6 0 -2.456819 1.154705 -0.010190 6 6 0 -3.155852 0.181517 -0.625078 7 1 0 -3.314562 -1.948023 -1.081072 8 1 0 -1.291840 -2.582706 0.231892 9 1 0 -2.768497 2.198478 -0.058956 10 1 0 -4.060019 0.391178 -1.193731 11 8 0 2.099573 1.295115 -0.868653 12 16 0 2.329897 -0.091923 -0.923271 13 8 0 3.147697 -1.028979 -0.263933 14 6 0 0.212466 -0.941706 1.649949 15 1 0 0.823130 -0.265286 2.230061 16 1 0 0.517207 -1.972479 1.757809 17 6 0 -0.518723 1.885164 1.282293 18 1 0 -0.797273 2.924164 1.181027 19 1 0 0.398174 1.750741 1.838264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438852 2.875217 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960415 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 H 3.441551 3.922651 3.497650 2.187209 1.090405 10 H 2.184028 3.393833 3.962030 3.470256 2.134009 11 O 5.440015 4.797775 3.882307 3.727496 4.638683 12 S 5.185116 4.352132 3.670622 4.051932 5.029955 13 O 5.877082 4.820312 4.166921 4.880548 6.020254 14 C 3.674202 2.442350 1.343568 2.485750 3.778370 15 H 4.599789 3.453274 2.142268 2.772813 4.218194 16 H 4.047156 2.706409 2.139082 3.487413 4.663682 17 C 4.214381 3.777341 2.485390 1.343416 2.441372 18 H 4.874286 4.661013 3.486406 2.137643 2.702605 19 H 4.916177 4.217926 2.772581 2.142599 3.452973 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377632 6.314739 5.267863 5.016949 6.234048 12 S 5.500648 5.943898 4.544819 5.655669 6.413857 13 O 6.428877 6.578233 4.729630 6.742391 7.404900 14 C 4.216983 4.572863 2.639451 4.654809 5.302567 15 H 4.917698 5.560189 3.719706 4.920317 5.999870 16 H 4.879469 4.768889 2.444065 5.611896 5.937126 17 C 3.673544 5.300522 4.654343 2.637915 4.572031 18 H 4.043145 5.932288 5.609908 2.439243 4.764557 19 H 4.600176 5.998982 4.920908 3.718564 5.560296 11 12 13 14 15 11 O 0.000000 12 S 1.407092 0.000000 13 O 2.620241 1.407692 0.000000 14 C 3.861075 3.439056 3.505159 0.000000 15 H 3.696781 3.499129 3.493830 1.080271 0.000000 16 H 4.481000 3.743064 3.449219 1.080275 1.797532 17 C 3.439506 4.109504 4.932107 2.942959 2.706154 18 H 3.904703 4.827426 5.768711 4.022985 3.728105 19 H 3.229513 3.840969 4.439139 2.705406 2.097249 16 17 18 19 16 H 0.000000 17 C 4.022522 0.000000 18 H 5.102710 1.080446 0.000000 19 H 3.725991 1.080682 1.799437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486855 0.5511786 0.5055660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0094782060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_EXO_IRC.chk" B after Tr= -0.000400 -0.000028 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132853588090E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014638 -0.000029524 -0.000005737 2 6 -0.000006722 -0.000003728 0.000031236 3 6 -0.000049914 -0.000006042 0.000082894 4 6 -0.000067108 -0.000003255 0.000034509 5 6 -0.000063675 -0.000031582 0.000012513 6 6 -0.000020179 -0.000037958 -0.000004407 7 1 0.000007263 -0.000000063 -0.000000782 8 1 0.000001583 0.000001882 0.000002889 9 1 -0.000007137 -0.000004556 0.000001331 10 1 -0.000000175 -0.000004930 -0.000001124 11 8 0.000336207 0.000022140 0.000012906 12 16 0.000315168 0.000092030 -0.000171001 13 8 -0.000212380 -0.000042623 -0.000166029 14 6 -0.000129933 0.000028659 0.000132697 15 1 -0.000018350 0.000000245 0.000012088 16 1 -0.000011089 0.000003597 0.000014223 17 6 -0.000074531 0.000013228 0.000011486 18 1 -0.000006436 -0.000000219 -0.000001094 19 1 -0.000007231 0.000002701 0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336207 RMS 0.000082910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048830182 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.11864 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11864 2 -0.00952 -11.84935 3 -0.00948 -11.58005 4 -0.00943 -11.31074 5 -0.00938 -11.04144 6 -0.00933 -10.77213 7 -0.00928 -10.50283 8 -0.00922 -10.23352 9 -0.00917 -9.96422 10 -0.00910 -9.69492 11 -0.00904 -9.42562 12 -0.00897 -9.15632 13 -0.00890 -8.88702 14 -0.00882 -8.61772 15 -0.00874 -8.34841 16 -0.00865 -8.07910 17 -0.00856 -7.80978 18 -0.00845 -7.54046 19 -0.00835 -7.27114 20 -0.00823 -7.00182 21 -0.00811 -6.73249 22 -0.00798 -6.46317 23 -0.00784 -6.19385 24 -0.00768 -5.92452 25 -0.00752 -5.65520 26 -0.00734 -5.38588 27 -0.00715 -5.11656 28 -0.00695 -4.84724 29 -0.00673 -4.57792 30 -0.00649 -4.30860 31 -0.00623 -4.03929 32 -0.00595 -3.76997 33 -0.00564 -3.50066 34 -0.00531 -3.23135 35 -0.00494 -2.96205 36 -0.00454 -2.69275 37 -0.00411 -2.42345 38 -0.00364 -2.15415 39 -0.00315 -1.88486 40 -0.00262 -1.61557 41 -0.00207 -1.34629 42 -0.00151 -1.07700 43 -0.00098 -0.80772 44 -0.00050 -0.53846 45 -0.00014 -0.26923 46 0.00000 0.00000 47 -0.00020 0.26924 48 -0.00093 0.53843 49 -0.00239 0.80767 50 -0.00482 1.07694 51 -0.00833 1.34623 52 -0.01291 1.61552 53 -0.01840 1.88483 54 -0.02452 2.15413 55 -0.03097 2.42343 56 -0.03741 2.69272 57 -0.04353 2.96198 58 -0.04904 3.23116 59 -0.05372 3.50013 60 -0.05746 3.76864 61 -0.06034 4.03675 62 -0.06256 4.30498 63 -0.06428 4.57325 64 -0.06565 4.84155 65 -0.06676 5.11016 66 -0.06768 5.37903 67 -0.06846 5.64800 68 -0.06912 5.91696 69 -0.06968 6.18587 70 -0.07015 6.45474 71 -0.07056 6.72362 72 -0.07093 6.99259 73 -0.07126 7.26165 74 -0.07156 7.53079 75 -0.07184 7.79998 76 -0.07210 8.06920 77 -0.07234 8.33844 78 -0.07257 8.60769 79 -0.07279 8.87695 80 -0.07299 9.14622 81 -0.07318 9.41550 82 -0.07336 9.68479 83 -0.07354 9.95409 84 -0.07370 10.22339 85 -0.07385 10.49270 86 -0.07400 10.76202 87 -0.07414 11.03134 88 -0.07427 11.30066 89 -0.07439 11.56998 90 -0.07450 11.83930 91 -0.07460 12.10863 92 -0.07470 12.37795 93 -0.07479 12.64727 94 -0.07487 12.91660 95 -0.07494 13.18592 96 -0.07500 13.45524 97 -0.07506 13.72457 98 -0.07510 13.99389 99 -0.07514 14.26322 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719794 -1.207807 -0.547960 2 6 0 -1.625806 -1.547630 0.160422 3 6 0 -0.826548 -0.550234 0.893394 4 6 0 -1.229378 0.874509 0.754740 5 6 0 -2.456819 1.154705 -0.010190 6 6 0 -3.155852 0.181517 -0.625078 7 1 0 -3.314562 -1.948023 -1.081072 8 1 0 -1.291840 -2.582706 0.231892 9 1 0 -2.768497 2.198478 -0.058956 10 1 0 -4.060019 0.391178 -1.193731 11 8 0 2.099573 1.295115 -0.868653 12 16 0 2.329897 -0.091923 -0.923271 13 8 0 3.147697 -1.028979 -0.263933 14 6 0 0.212466 -0.941706 1.649949 15 1 0 0.823130 -0.265286 2.230061 16 1 0 0.517207 -1.972479 1.757809 17 6 0 -0.518723 1.885164 1.282293 18 1 0 -0.797273 2.924164 1.181027 19 1 0 0.398174 1.750741 1.838264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438852 2.875217 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960415 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 H 3.441551 3.922651 3.497650 2.187209 1.090405 10 H 2.184028 3.393833 3.962030 3.470256 2.134009 11 O 5.440015 4.797775 3.882307 3.727496 4.638683 12 S 5.185116 4.352132 3.670622 4.051932 5.029955 13 O 5.877082 4.820312 4.166921 4.880548 6.020254 14 C 3.674202 2.442350 1.343568 2.485750 3.778370 15 H 4.599789 3.453274 2.142268 2.772813 4.218194 16 H 4.047156 2.706409 2.139082 3.487413 4.663682 17 C 4.214381 3.777341 2.485390 1.343416 2.441372 18 H 4.874286 4.661013 3.486406 2.137643 2.702605 19 H 4.916177 4.217926 2.772581 2.142599 3.452973 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377632 6.314739 5.267863 5.016949 6.234048 12 S 5.500648 5.943898 4.544819 5.655669 6.413857 13 O 6.428877 6.578233 4.729630 6.742391 7.404900 14 C 4.216983 4.572863 2.639451 4.654809 5.302567 15 H 4.917698 5.560189 3.719706 4.920317 5.999870 16 H 4.879469 4.768889 2.444065 5.611896 5.937126 17 C 3.673544 5.300522 4.654343 2.637915 4.572031 18 H 4.043145 5.932288 5.609908 2.439243 4.764557 19 H 4.600176 5.998982 4.920908 3.718564 5.560296 11 12 13 14 15 11 O 0.000000 12 S 1.407092 0.000000 13 O 2.620241 1.407692 0.000000 14 C 3.861075 3.439056 3.505159 0.000000 15 H 3.696781 3.499129 3.493830 1.080271 0.000000 16 H 4.481000 3.743064 3.449219 1.080275 1.797532 17 C 3.439506 4.109504 4.932107 2.942959 2.706154 18 H 3.904703 4.827426 5.768711 4.022985 3.728105 19 H 3.229513 3.840969 4.439139 2.705406 2.097249 16 17 18 19 16 H 0.000000 17 C 4.022522 0.000000 18 H 5.102710 1.080446 0.000000 19 H 3.725991 1.080682 1.799437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486855 0.5511786 0.5055660 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31870 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 1 1 C 1S 0.00048 -0.00167 0.33618 0.37055 -0.17394 2 1PX 0.00041 -0.00043 0.07567 0.00355 -0.09962 3 1PY 0.00016 -0.00057 0.07561 0.06485 0.09166 4 1PZ 0.00024 -0.00034 0.06442 0.01260 -0.05578 5 2 C 1S 0.00184 -0.00153 0.35225 0.13572 -0.37735 6 1PX 0.00111 0.00026 -0.03270 -0.15541 -0.02772 7 1PY 0.00076 -0.00099 0.11395 0.00312 -0.01096 8 1PZ 0.00048 0.00010 -0.00442 -0.10902 -0.02395 9 3 C 1S 0.00644 -0.00295 0.39372 -0.30492 -0.30154 10 1PX 0.00367 0.00047 -0.05093 -0.13525 -0.05271 11 1PY 0.00053 -0.00185 0.02765 -0.06456 0.19653 12 1PZ -0.00009 0.00063 -0.03497 -0.10610 -0.01631 13 4 C 1S 0.00386 -0.00533 0.38986 -0.29951 0.30710 14 1PX 0.00204 -0.00121 -0.02753 -0.14921 -0.05662 15 1PY -0.00083 -0.00012 -0.05776 -0.03280 0.19505 16 1PZ 0.00025 0.00030 -0.02542 -0.10122 -0.02119 17 5 C 1S 0.00078 -0.00284 0.34854 0.13741 0.38019 18 1PX 0.00061 -0.00091 0.03778 -0.12330 0.03275 19 1PY -0.00027 0.00062 -0.11143 -0.10148 0.00985 20 1PZ 0.00023 -0.00031 0.00760 -0.09675 0.01987 21 6 C 1S 0.00035 -0.00193 0.33320 0.36821 0.17402 22 1PX 0.00031 -0.00079 0.10426 0.04048 0.03150 23 1PY -0.00003 -0.00007 -0.01361 -0.05044 0.13790 24 1PZ 0.00016 -0.00048 0.06761 0.01929 0.04069 25 7 H 1S 0.00006 -0.00043 0.09944 0.14388 -0.07032 26 8 H 1S 0.00088 -0.00017 0.11036 0.03127 -0.17436 27 9 H 1S 0.00022 -0.00097 0.10883 0.03206 0.17538 28 10 H 1S 0.00003 -0.00051 0.09808 0.14232 0.06974 29 11 O 1S 0.45222 -0.58341 -0.00963 0.00777 0.00064 30 1PX 0.06276 -0.01658 -0.00245 0.00409 0.00030 31 1PY -0.25285 0.17719 0.00330 -0.00236 0.00049 32 1PZ 0.01180 0.02085 0.00143 -0.00326 0.00007 33 12 S 1S 0.63384 0.00292 -0.00392 0.00334 0.00033 34 1PX 0.11932 0.19773 -0.00407 0.00784 0.00539 35 1PY 0.09417 -0.43727 -0.00510 0.00318 0.00045 36 1PZ 0.14570 0.11447 0.00275 -0.00513 -0.00190 37 1D 0 -0.04957 0.02135 0.00079 -0.00100 -0.00031 38 1D+1 0.03144 0.03210 -0.00024 0.00068 0.00054 39 1D-1 -0.03586 -0.04017 0.00008 -0.00047 -0.00024 40 1D+2 -0.06669 0.04809 0.00120 -0.00121 -0.00012 41 1D-2 -0.07009 -0.02648 0.00050 -0.00081 -0.00074 42 13 O 1S 0.44705 0.58727 -0.00012 0.00484 0.00610 43 1PX -0.13803 -0.11214 -0.00086 0.00146 0.00103 44 1PY 0.19333 0.10658 -0.00113 0.00189 0.00156 45 1PZ -0.10372 -0.09523 0.00112 -0.00298 -0.00198 46 14 C 1S 0.00876 0.00085 0.18958 -0.33641 -0.30290 47 1PX 0.00222 0.00186 -0.08299 0.07288 0.08441 48 1PY 0.00210 -0.00147 0.03576 -0.06503 0.02144 49 1PZ -0.00342 -0.00006 -0.06028 0.05114 0.06866 50 15 H 1S 0.00617 0.00046 0.06764 -0.14910 -0.08898 51 16 H 1S 0.00397 0.00184 0.06263 -0.11389 -0.13684 52 17 C 1S 0.00335 -0.00439 0.18746 -0.33189 0.30928 53 1PX 0.00078 -0.00031 -0.05327 0.03029 -0.08662 54 1PY -0.00167 0.00154 -0.08340 0.10054 -0.03997 55 1PZ -0.00039 0.00107 -0.04057 0.02538 -0.05792 56 18 H 1S 0.00086 -0.00149 0.06205 -0.11235 0.13978 57 19 H 1S 0.00314 -0.00276 0.06711 -0.14767 0.09166 6 7 8 9 10 O O O O O Eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 1 1 C 1S 0.28836 0.28464 0.09016 -0.00628 -0.23698 2 1PX 0.11138 -0.18568 -0.14217 -0.00124 0.02107 3 1PY -0.16155 0.06647 0.16576 0.00492 0.16212 4 1PZ 0.05049 -0.11753 -0.07277 0.00076 0.04192 5 2 C 1S 0.28040 -0.21485 -0.27444 0.00255 0.14270 6 1PX -0.15091 -0.11824 -0.03154 0.00598 0.22486 7 1PY -0.03957 -0.05406 0.21100 0.00174 0.05961 8 1PZ -0.11523 -0.08928 0.00901 0.00656 0.16589 9 3 C 1S -0.14598 -0.16361 0.22600 0.00805 0.19340 10 1PX -0.14663 0.20562 -0.05962 -0.00333 -0.08693 11 1PY 0.04843 0.00091 0.30587 -0.00619 -0.15201 12 1PZ -0.11020 0.15564 -0.00921 0.00352 -0.09646 13 4 C 1S 0.14579 -0.16403 0.22542 -0.00638 -0.19734 14 1PX 0.10975 0.17578 0.11092 0.00392 0.16643 15 1PY 0.14004 0.13368 -0.28777 -0.00180 -0.05794 16 1PZ 0.07759 0.12627 0.04594 0.00411 0.09198 17 5 C 1S -0.28396 -0.21065 -0.27359 -0.00419 -0.14374 18 1PX 0.14744 -0.12479 0.09015 -0.00678 -0.21694 19 1PY 0.06725 -0.03204 -0.18816 -0.00263 -0.09538 20 1PZ 0.10548 -0.08983 0.03473 -0.00434 -0.15975 21 6 C 1S -0.28936 0.28485 0.08973 0.00789 0.24178 22 1PX -0.00047 -0.11080 -0.02201 -0.00372 -0.11135 23 1PY -0.20057 -0.17102 -0.22396 0.00259 0.11220 24 1PZ -0.03162 -0.10153 -0.04855 -0.00167 -0.05646 25 7 H 1S 0.14246 0.19428 0.04217 -0.00467 -0.19533 26 8 H 1S 0.11563 -0.08907 -0.25088 0.00144 0.07930 27 9 H 1S -0.11635 -0.08719 -0.24922 -0.00212 -0.07901 28 10 H 1S -0.14163 0.19322 0.04187 0.00627 0.19812 29 11 O 1S 0.00196 -0.00454 -0.00076 0.51984 -0.01430 30 1PX -0.00008 -0.00428 0.00078 -0.03978 0.00051 31 1PY 0.00111 0.00033 -0.00079 0.29834 -0.00770 32 1PZ 0.00019 0.00558 -0.00184 0.02120 -0.00054 33 12 S 1S -0.00097 0.00052 -0.00028 -0.52009 0.01529 34 1PX 0.00508 -0.00671 0.00212 0.03908 0.00247 35 1PY 0.00086 -0.00149 0.00105 0.03036 -0.00049 36 1PZ -0.00295 0.00737 -0.00279 0.04830 -0.00623 37 1D 0 -0.00043 0.00105 -0.00043 -0.00811 -0.00044 38 1D+1 0.00052 -0.00062 0.00022 0.00643 0.00011 39 1D-1 -0.00011 0.00056 -0.00008 -0.00522 0.00037 40 1D+2 -0.00009 0.00071 0.00011 -0.01103 0.00061 41 1D-2 -0.00076 0.00063 -0.00049 -0.01114 -0.00046 42 13 O 1S 0.00606 -0.00576 0.00329 0.52049 -0.01185 43 1PX 0.00216 -0.00379 0.00297 0.18061 -0.00146 44 1PY 0.00098 -0.00036 0.00049 -0.19126 0.00639 45 1PZ -0.00233 0.00423 -0.00244 0.14851 -0.00943 46 14 C 1S -0.34606 0.29898 -0.17494 -0.00071 -0.25609 47 1PX 0.03140 0.08422 -0.09251 -0.00981 -0.17522 48 1PY 0.00059 0.02153 0.15541 -0.00199 0.00447 49 1PZ 0.02402 0.06565 -0.05209 0.00083 -0.14043 50 15 H 1S -0.13664 0.20048 -0.07956 -0.00449 -0.21263 51 16 H 1S -0.15278 0.14368 -0.18731 -0.00110 -0.16445 52 17 C 1S 0.35253 0.29218 -0.17217 0.00756 0.25778 53 1PX -0.02669 0.08296 0.00196 0.00505 0.15558 54 1PY -0.02007 0.03771 -0.18597 0.00402 0.12393 55 1PZ -0.01935 0.05736 -0.01397 0.00325 0.10366 56 18 H 1S 0.15592 0.14044 -0.18569 0.00515 0.16645 57 19 H 1S 0.13995 0.19670 -0.07776 0.00687 0.21225 11 12 13 14 15 O O O O O Eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 1 1 C 1S -0.03099 -0.03283 0.18411 -0.00449 -0.00160 2 1PX 0.23320 0.18190 -0.08144 0.01598 -0.01093 3 1PY 0.23309 -0.25884 -0.11830 -0.00364 0.00152 4 1PZ 0.19721 0.08167 -0.07213 0.02711 -0.00092 5 2 C 1S -0.00631 0.07330 -0.17279 0.00487 0.00293 6 1PX -0.13377 -0.18569 -0.09273 -0.03089 0.00584 7 1PY 0.25329 -0.17303 0.20366 -0.01253 0.00196 8 1PZ -0.05492 -0.16541 -0.02333 0.00153 0.01313 9 3 C 1S -0.10148 -0.02682 0.20998 -0.00751 0.00399 10 1PX -0.13021 0.05842 0.12621 -0.01396 -0.01499 11 1PY 0.04137 0.29787 -0.03677 0.00873 -0.00501 12 1PZ -0.08640 0.07378 0.10690 0.04614 0.00250 13 4 C 1S -0.09917 -0.02356 -0.21537 0.00290 0.00158 14 1PX -0.08056 0.20574 -0.10081 -0.00011 -0.01301 15 1PY -0.11534 -0.20323 -0.12022 -0.00090 -0.00227 16 1PZ -0.06942 0.12027 -0.05916 0.03623 0.00173 17 5 C 1S -0.01213 0.06818 0.17426 -0.00510 -0.00054 18 1PX 0.03151 -0.25459 -0.05499 -0.02166 0.00573 19 1PY -0.28780 0.01063 0.21173 -0.02116 0.00846 20 1PZ -0.02161 -0.16094 0.00433 -0.00002 0.01101 21 6 C 1S -0.02739 -0.02588 -0.18663 0.00611 -0.00033 22 1PX 0.31406 -0.00635 0.13825 0.00293 -0.01319 23 1PY -0.03713 0.32474 -0.03201 0.01621 -0.00827 24 1PZ 0.20563 0.04854 0.09145 0.01840 -0.00496 25 7 H 1S -0.26820 0.00571 0.20394 -0.01643 0.00317 26 8 H 1S -0.18587 0.09193 -0.24598 0.00380 0.00180 27 9 H 1S -0.18807 0.08494 0.24299 -0.01298 0.00415 28 10 H 1S -0.26065 0.01313 -0.21052 -0.00326 0.00850 29 11 O 1S -0.00025 -0.00314 -0.00096 0.00004 -0.08470 30 1PX -0.00688 -0.01503 0.00738 0.39488 0.39140 31 1PY 0.00107 -0.00303 0.00156 0.08111 0.01569 32 1PZ 0.01371 0.02380 -0.00677 -0.37850 0.41224 33 12 S 1S -0.00140 -0.00320 0.00120 0.00125 -0.12353 34 1PX -0.00812 -0.01562 0.01101 0.43672 0.31869 35 1PY -0.00115 0.00096 0.00225 0.08804 0.23854 36 1PZ 0.01502 0.02386 -0.01131 -0.41794 0.38285 37 1D 0 0.00174 0.00227 -0.00131 -0.03804 0.04756 38 1D+1 -0.00020 -0.00035 0.00013 0.00411 0.02131 39 1D-1 0.00084 0.00203 0.00033 -0.00938 0.05711 40 1D+2 0.00038 0.00108 0.00092 0.01662 0.05446 41 1D-2 0.00050 -0.00024 -0.00029 0.01843 0.07581 42 13 O 1S -0.00284 0.00118 0.00038 -0.00004 -0.09225 43 1PX -0.00897 -0.00862 0.01204 0.39684 0.19388 44 1PY 0.00136 0.00153 0.00330 0.07971 0.44636 45 1PZ 0.01144 0.01806 -0.01298 -0.37902 0.29574 46 14 C 1S 0.09071 -0.03358 -0.03399 0.01898 -0.00182 47 1PX 0.21940 0.06385 -0.26576 -0.02071 0.00063 48 1PY -0.02387 0.32633 0.16850 0.00509 0.00352 49 1PZ 0.17160 0.08635 -0.18012 0.04082 0.01027 50 15 H 1S 0.18402 0.17847 -0.11025 0.01384 0.00668 51 16 H 1S 0.10728 -0.19557 -0.19306 0.00264 -0.00316 52 17 C 1S 0.09067 -0.03260 0.03610 0.00649 -0.00239 53 1PX 0.18110 0.22257 0.14637 -0.01406 -0.00248 54 1PY 0.16090 -0.22500 0.30849 -0.01461 0.00655 55 1PZ 0.12269 0.12578 0.12186 0.01649 0.00476 56 18 H 1S 0.10413 -0.19703 0.19102 -0.00570 0.00323 57 19 H 1S 0.18130 0.17611 0.11616 -0.00154 0.00053 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 1 1 C 1S -0.00039 0.02925 0.05045 -0.06242 0.00285 2 1PX -0.00384 0.22225 0.19703 0.07444 -0.20983 3 1PY -0.00392 0.10202 0.15061 0.05709 -0.03763 4 1PZ -0.00303 0.18202 0.15865 0.11336 0.28436 5 2 C 1S -0.00070 0.06586 -0.02417 0.07100 -0.00601 6 1PX 0.00225 -0.16319 -0.17832 -0.07197 -0.20259 7 1PY -0.00253 0.42367 -0.00296 -0.13719 -0.05244 8 1PZ 0.00129 -0.03790 -0.12265 -0.01681 0.30049 9 3 C 1S 0.00096 0.04484 -0.05643 0.00782 -0.01152 10 1PX -0.00276 -0.14357 0.30280 0.06458 -0.24619 11 1PY 0.00290 -0.02882 -0.14236 0.07058 -0.05255 12 1PZ -0.00147 -0.10067 0.20676 0.14028 0.32066 13 4 C 1S 0.00237 -0.04264 -0.05354 -0.01027 0.00885 14 1PX -0.00173 0.12673 0.18765 -0.17139 -0.21045 15 1PY -0.00481 0.06443 0.31727 -0.00188 -0.02468 16 1PZ -0.00078 0.09963 0.14326 -0.03415 0.34222 17 5 C 1S 0.00106 -0.06511 -0.02683 -0.06850 0.00932 18 1PX 0.00117 -0.11275 -0.13708 0.09495 -0.19282 19 1PY -0.00039 0.44210 -0.10266 -0.07138 -0.04166 20 1PZ 0.00133 0.00197 -0.11820 0.10515 0.29587 21 6 C 1S -0.00081 -0.03006 0.05169 0.06378 -0.00101 22 1PX -0.00210 -0.25981 0.23752 -0.13467 -0.18096 23 1PY 0.00126 -0.05836 0.00394 -0.03868 -0.05429 24 1PZ -0.00080 -0.17047 0.15337 -0.04499 0.29659 25 7 H 1S 0.00432 -0.18838 -0.18886 -0.13870 0.00252 26 8 H 1S 0.00203 -0.29525 -0.06089 0.10747 0.00450 27 9 H 1S -0.00008 0.29652 -0.05805 -0.10084 0.00460 28 10 H 1S 0.00133 0.19685 -0.17871 0.13347 -0.01210 29 11 O 1S 0.33460 0.00274 0.00203 0.00354 -0.00036 30 1PX -0.02547 -0.00139 -0.00412 -0.01194 -0.02771 31 1PY 0.55531 0.00304 0.00245 0.00116 -0.01500 32 1PZ 0.09152 -0.00626 0.02430 -0.00264 0.01738 33 12 S 1S 0.00078 0.00046 -0.00374 -0.00012 0.00098 34 1PX 0.14427 -0.00130 -0.00491 -0.01187 -0.02742 35 1PY -0.33136 -0.00358 -0.00033 -0.00622 -0.00811 36 1PZ 0.08111 -0.00261 0.02482 0.00573 0.01902 37 1D 0 0.01502 -0.00009 0.00236 0.00063 0.00077 38 1D+1 0.02320 0.00010 0.00103 0.00033 0.00033 39 1D-1 -0.02992 -0.00137 0.00123 -0.00220 -0.00217 40 1D+2 0.03467 -0.00069 0.00112 -0.00143 -0.00712 41 1D-2 -0.02035 -0.00041 0.00060 -0.00164 -0.00368 42 13 O 1S -0.33201 -0.00128 -0.00518 -0.00070 -0.00057 43 1PX -0.36458 -0.00552 -0.01253 -0.01636 -0.04605 44 1PY 0.28912 -0.00224 0.01396 -0.00365 -0.01627 45 1PZ -0.32127 -0.00218 0.01692 0.00545 0.02283 46 14 C 1S -0.00173 0.02283 0.02217 0.03608 -0.01158 47 1PX 0.00240 0.11382 -0.27882 -0.02471 -0.17273 48 1PY -0.00198 0.00809 0.02482 0.48058 -0.09591 49 1PZ -0.00067 0.09983 -0.22352 0.09642 0.18652 50 15 H 1S -0.00091 0.09641 -0.18721 0.24195 -0.04292 51 16 H 1S 0.00104 0.02812 -0.08339 -0.30752 0.03981 52 17 C 1S -0.00126 -0.02376 0.02021 -0.03821 0.00962 53 1PX 0.00561 -0.11277 -0.23762 -0.27495 -0.08053 54 1PY -0.00163 -0.06885 -0.21180 0.37826 -0.08245 55 1PZ 0.00218 -0.06701 -0.16611 -0.09614 0.24278 56 18 H 1S -0.00255 -0.02607 -0.08666 0.29987 -0.05544 57 19 H 1S 0.00443 -0.09613 -0.18780 -0.23656 0.05035 21 22 23 24 25 O O O O O Eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 1 1 C 1S -0.01827 -0.02548 0.00178 -0.00074 0.02078 2 1PX 0.12281 0.23378 -0.03475 0.00197 -0.03105 3 1PY -0.37255 0.07760 -0.02552 -0.00044 0.28154 4 1PZ 0.04009 0.14775 -0.00580 0.00991 0.00870 5 2 C 1S -0.06918 -0.02291 0.00353 -0.00091 -0.03005 6 1PX -0.20992 -0.23074 0.01679 -0.01064 0.01481 7 1PY 0.09874 -0.13889 0.02750 -0.00371 -0.29985 8 1PZ -0.11523 -0.20936 0.04028 0.00046 -0.07152 9 3 C 1S 0.06395 -0.06304 0.00686 -0.00214 0.02490 10 1PX -0.03988 0.21736 -0.03662 0.00313 0.00398 11 1PY 0.16672 0.09463 -0.02314 0.00088 0.38868 12 1PZ 0.01047 0.16017 -0.01329 0.00702 0.01556 13 4 C 1S 0.06563 0.06384 -0.00708 0.00166 0.02142 14 1PX 0.04997 -0.22729 0.02935 -0.00518 0.18740 15 1PY -0.15902 -0.07197 0.01897 -0.00144 -0.32244 16 1PZ 0.02614 -0.16701 0.00736 -0.00829 0.12273 17 5 C 1S -0.07138 0.02335 -0.00433 0.00106 -0.03017 18 1PX -0.10378 0.28792 -0.03138 0.00771 -0.19781 19 1PY -0.21950 0.05259 -0.01736 0.00015 0.23986 20 1PZ -0.08953 0.17735 -0.02104 0.00683 -0.05563 21 6 C 1S -0.01298 0.02517 -0.00360 0.00039 0.01884 22 1PX -0.11779 -0.21213 0.01577 -0.00896 0.12215 23 1PY 0.37775 -0.08928 0.02338 -0.00189 -0.24916 24 1PZ -0.00565 -0.18054 0.02556 -0.00118 0.06704 25 7 H 1S 0.11884 -0.23032 0.03465 -0.00529 -0.14534 26 8 H 1S -0.16229 0.02750 -0.01356 -0.00025 0.23667 27 9 H 1S -0.17154 -0.02077 -0.00800 -0.00140 0.24060 28 10 H 1S 0.12666 0.22879 -0.02091 0.00680 -0.15043 29 11 O 1S -0.00016 -0.00137 0.00029 0.00342 0.00048 30 1PX 0.00743 -0.04245 -0.44996 -0.52265 -0.01437 31 1PY -0.00167 -0.01564 -0.10645 0.06943 -0.00314 32 1PZ 0.00184 0.08022 0.50592 -0.44561 0.01664 33 12 S 1S -0.00140 0.00132 -0.00041 -0.00002 -0.00043 34 1PX -0.00294 0.00166 0.00074 -0.03075 0.00048 35 1PY 0.00082 -0.00143 -0.00575 0.06457 0.00021 36 1PZ 0.01029 -0.00040 0.00275 -0.01758 0.00179 37 1D 0 0.00176 -0.00924 -0.06129 0.05171 -0.00165 38 1D+1 0.00090 -0.00621 -0.02916 0.08195 -0.00054 39 1D-1 -0.00195 0.02155 0.14107 -0.09407 0.00452 40 1D+2 -0.00212 0.00667 0.07541 0.13381 0.00315 41 1D-2 0.00241 -0.01199 -0.11453 -0.07889 -0.00350 42 13 O 1S -0.00145 0.00075 0.00008 -0.00259 -0.00054 43 1PX -0.01586 0.05818 0.47229 0.22264 0.01648 44 1PY 0.00206 -0.00971 0.05034 0.59206 0.00570 45 1PZ 0.01894 -0.07108 -0.49140 0.27290 -0.01278 46 14 C 1S 0.02996 0.03665 -0.00008 0.00169 -0.02423 47 1PX -0.03244 -0.19184 0.01626 -0.00784 0.05534 48 1PY -0.31396 -0.15073 0.01718 -0.00771 -0.20099 49 1PZ -0.05297 -0.19052 0.03769 -0.00204 -0.01370 50 15 H 1S -0.18255 -0.20887 0.02944 -0.00668 -0.11442 51 16 H 1S 0.22658 0.07786 -0.00939 0.00393 0.16804 52 17 C 1S 0.02845 -0.03691 0.00180 -0.00096 -0.02388 53 1PX -0.19590 0.27195 -0.03226 0.01217 -0.09102 54 1PY 0.24855 0.01821 -0.00085 -0.00040 0.19056 55 1PZ -0.10013 0.15429 -0.04071 0.00069 -0.01886 56 18 H 1S 0.23719 -0.07544 0.01042 -0.00319 0.17207 57 19 H 1S -0.18742 0.21233 -0.03162 0.00708 -0.12113 26 27 28 29 30 O O O O V Eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31870 -0.02806 1 1 C 1S 0.00130 0.00022 -0.00001 -0.00001 0.00055 2 1PX -0.18506 -0.22269 0.00018 -0.17364 -0.19405 3 1PY -0.05078 -0.03482 -0.00003 -0.04240 -0.04613 4 1PZ 0.27520 0.32049 -0.00040 0.25315 0.28118 5 2 C 1S -0.00169 -0.00491 -0.00017 0.00099 -0.00218 6 1PX -0.04668 -0.27794 -0.00751 -0.20965 0.20465 7 1PY -0.00345 -0.08711 -0.00135 -0.04421 0.04427 8 1PZ 0.05876 0.38296 0.01084 0.29906 -0.29739 9 3 C 1S -0.00304 0.00280 -0.00064 0.00160 0.00360 10 1PX 0.27996 -0.11866 -0.01394 0.12991 0.15843 11 1PY 0.03337 0.00695 -0.00164 0.02489 0.02760 12 1PZ -0.35953 0.16164 0.01677 -0.18065 -0.20146 13 4 C 1S -0.00138 0.00239 0.00005 0.00113 -0.00271 14 1PX 0.10639 0.25768 -0.00797 -0.13466 0.12112 15 1PY 0.02513 0.00899 -0.00090 -0.02110 0.01754 16 1PZ -0.18983 -0.37966 0.01411 0.20648 -0.19230 17 5 C 1S 0.00462 -0.00154 -0.00052 0.00082 0.00335 18 1PX -0.18017 0.17185 0.00967 0.20087 0.20505 19 1PY -0.05132 0.06129 0.00236 0.04257 0.04490 20 1PZ 0.29591 -0.27993 -0.01650 -0.29867 -0.30188 21 6 C 1S -0.00134 -0.00126 0.00010 0.00061 -0.00092 22 1PX -0.28283 0.06074 0.01365 0.18495 -0.17381 23 1PY -0.06039 -0.00442 0.00344 0.04466 -0.04234 24 1PZ 0.41361 -0.08471 -0.01971 -0.27577 0.25971 25 7 H 1S 0.00191 -0.01068 0.00014 -0.00020 0.00007 26 8 H 1S -0.00815 0.01818 0.00005 -0.00159 -0.00225 27 9 H 1S -0.00682 0.01960 -0.00006 -0.00274 0.00107 28 10 H 1S 0.00590 -0.00756 -0.00032 -0.00066 0.00010 29 11 O 1S 0.00082 -0.00228 0.01110 0.00189 0.00224 30 1PX 0.02665 0.01515 0.05648 0.00036 -0.02898 31 1PY 0.02535 -0.00157 0.47007 -0.00848 -0.00983 32 1PZ -0.00983 -0.00919 0.16720 -0.00760 0.04005 33 12 S 1S 0.01552 -0.00188 0.51180 -0.01318 -0.00139 34 1PX 0.00088 0.00425 -0.17120 -0.00106 0.04809 35 1PY -0.00244 0.00247 -0.13363 0.00031 0.00539 36 1PZ -0.01210 -0.00083 -0.21342 0.01003 -0.06527 37 1D 0 0.00447 0.00065 0.15800 -0.00501 0.00649 38 1D+1 -0.00366 0.00096 -0.06314 0.00000 0.00198 39 1D-1 0.00433 -0.00466 0.13121 -0.00125 0.00237 40 1D+2 0.00899 -0.00592 0.20226 -0.00160 -0.00388 41 1D-2 0.01187 0.00225 0.22779 -0.00531 -0.00483 42 13 O 1S 0.00165 -0.00017 0.01034 -0.00036 0.00238 43 1PX 0.03228 -0.02548 0.34165 0.01123 -0.03575 44 1PY -0.00565 -0.00743 -0.16031 0.00608 0.00272 45 1PZ -0.00062 0.01182 0.33067 -0.01899 0.03476 46 14 C 1S 0.00545 -0.00109 -0.00275 -0.00177 -0.00027 47 1PX 0.27610 -0.12687 -0.00793 0.28580 -0.27032 48 1PY 0.05904 -0.02531 -0.00151 0.04494 -0.04565 49 1PZ -0.35294 0.16344 0.00958 -0.35404 0.33806 50 15 H 1S 0.00498 -0.00259 -0.00056 -0.00068 0.00230 51 16 H 1S -0.00968 0.00515 -0.00004 0.00054 0.00222 52 17 C 1S -0.00294 -0.00440 -0.00123 -0.00196 -0.00071 53 1PX 0.10400 0.23387 -0.01037 -0.23669 -0.22962 54 1PY 0.01573 0.03767 -0.00055 -0.02420 -0.02533 55 1PZ -0.16969 -0.37376 0.01089 0.38339 0.37579 56 18 H 1S 0.00128 0.00862 0.00070 0.00016 -0.00267 57 19 H 1S -0.00016 -0.00260 -0.00159 -0.00074 -0.00128 31 32 33 34 35 V V V V V Eigenvalues -- -0.01692 0.01392 0.03814 0.03923 0.09440 1 1 C 1S 0.00004 -0.00012 0.00230 -0.00061 0.00618 2 1PX 0.01682 -0.00398 -0.02875 -0.29753 0.19426 3 1PY 0.00397 -0.00084 -0.01071 -0.06880 0.04280 4 1PZ -0.02427 0.00533 0.04996 0.42675 -0.26576 5 2 C 1S 0.00086 0.00039 -0.00422 0.00826 -0.00142 6 1PX -0.02256 0.00905 -0.12116 0.25854 -0.18429 7 1PY -0.00524 0.00183 -0.03123 0.06514 -0.04202 8 1PZ 0.03339 -0.01266 0.16405 -0.35843 0.27837 9 3 C 1S 0.00277 0.00064 0.00318 -0.00120 0.00873 10 1PX 0.00183 -0.00566 0.31731 0.03795 0.27005 11 1PY -0.00066 -0.00078 0.04153 0.01106 0.04509 12 1PZ 0.00129 0.00766 -0.40815 -0.04104 -0.33554 13 4 C 1S 0.00109 -0.00004 -0.00112 -0.00030 0.00004 14 1PX -0.01487 0.00104 0.04688 -0.26941 -0.23282 15 1PY -0.00253 0.00019 0.00357 -0.02810 -0.02400 16 1PZ 0.02430 -0.00181 -0.06488 0.42189 0.38289 17 5 C 1S -0.00025 -0.00012 0.00581 -0.00014 0.00325 18 1PX -0.02400 0.01050 -0.26043 0.02181 0.20441 19 1PY -0.00534 0.00241 -0.06332 0.00519 0.04683 20 1PZ 0.03564 -0.01614 0.40913 -0.03408 -0.28653 21 6 C 1S 0.00024 0.00003 0.00132 0.00323 0.00351 22 1PX 0.02281 -0.00956 0.26052 0.12986 -0.18326 23 1PY 0.00545 -0.00227 0.05861 0.03247 -0.03776 24 1PZ -0.03394 0.01440 -0.39076 -0.19008 0.28444 25 7 H 1S -0.00012 0.00005 -0.00382 0.00221 0.00114 26 8 H 1S -0.00012 -0.00009 -0.00440 -0.00399 -0.00234 27 9 H 1S -0.00017 0.00002 -0.00096 -0.00558 -0.00605 28 10 H 1S -0.00008 -0.00010 0.00170 -0.00325 0.00340 29 11 O 1S 0.00004 -0.10084 -0.00433 -0.00090 -0.00652 30 1PX -0.30845 -0.27921 -0.00207 0.00375 0.00271 31 1PY -0.06431 0.21785 0.01018 0.00051 0.01110 32 1PZ 0.29007 -0.24719 -0.00854 -0.00232 0.00159 33 12 S 1S -0.00357 0.16322 0.00549 -0.00049 0.00082 34 1PX 0.56498 0.42175 -0.00149 -0.00507 -0.01104 35 1PY 0.11702 0.32511 0.01167 0.00103 0.02068 36 1PZ -0.53144 0.51470 0.02176 0.00170 -0.00107 37 1D 0 0.06711 0.05786 0.00092 -0.00072 0.00183 38 1D+1 -0.01114 -0.11317 -0.00122 0.00087 0.00375 39 1D-1 0.01547 0.00898 -0.00078 -0.00117 -0.00479 40 1D+2 -0.02780 0.09829 0.00452 -0.00032 0.00532 41 1D-2 -0.03394 0.07443 0.00226 -0.00002 -0.00215 42 13 O 1S 0.00015 -0.10053 -0.00087 0.00086 0.00579 43 1PX -0.30815 0.00995 0.00045 0.00073 -0.00747 44 1PY -0.06255 -0.42294 -0.00883 0.00154 0.00259 45 1PZ 0.28856 -0.08078 -0.00665 -0.00214 -0.00783 46 14 C 1S 0.00571 -0.00206 -0.00596 -0.00134 -0.01274 47 1PX 0.03718 -0.00067 -0.27769 -0.02441 -0.14820 48 1PY 0.00852 -0.00129 -0.04904 -0.00533 -0.03088 49 1PZ -0.04329 -0.00356 0.35789 0.03529 0.20985 50 15 H 1S 0.00272 -0.00073 0.00603 -0.00231 0.00284 51 16 H 1S 0.00026 0.00072 -0.00001 0.00247 0.00313 52 17 C 1S -0.00025 -0.00142 -0.00017 -0.00390 -0.01027 53 1PX 0.02331 -0.00540 -0.04172 0.24458 0.15265 54 1PY 0.00240 -0.00034 -0.00351 0.03069 0.02539 55 1PZ -0.03807 0.00571 0.06941 -0.38971 -0.23088 56 18 H 1S 0.00029 0.00048 0.00162 0.00193 0.00286 57 19 H 1S 0.00015 0.00029 -0.00292 0.00363 0.00208 36 37 38 39 40 V V V V V Eigenvalues -- 0.10841 0.14048 0.14331 0.15450 0.16785 1 1 C 1S -0.00035 0.07935 -0.01091 0.18305 0.15245 2 1PX -0.00475 -0.09368 0.11114 -0.08647 -0.20427 3 1PY -0.00078 0.27352 0.00739 0.35886 0.32306 4 1PZ 0.00609 -0.02343 0.08242 -0.00248 -0.08537 5 2 C 1S 0.00074 0.07901 0.17423 0.10971 -0.15057 6 1PX 0.00569 0.02258 0.26701 0.07733 -0.25852 7 1PY 0.00163 0.21385 0.24763 0.15221 -0.11899 8 1PZ -0.00761 0.05890 0.22413 0.08075 -0.20876 9 3 C 1S -0.00132 0.10415 -0.18453 -0.37754 0.19762 10 1PX -0.01101 -0.02629 0.27577 0.19443 -0.15301 11 1PY -0.00134 0.52377 0.18147 -0.22511 -0.20109 12 1PZ 0.01376 0.03841 0.25098 0.11013 -0.13186 13 4 C 1S -0.00030 -0.12556 -0.12894 0.38314 -0.19826 14 1PX 0.00576 -0.20129 0.36577 -0.07563 0.25423 15 1PY 0.00094 0.44331 -0.04096 -0.31550 -0.05707 16 1PZ -0.01027 -0.10320 0.21161 -0.07504 0.16131 17 5 C 1S -0.00047 -0.05849 0.16868 -0.12490 0.15888 18 1PX -0.00458 -0.10203 0.34230 -0.17450 0.30051 19 1PY -0.00099 0.14720 -0.04580 0.07387 0.07160 20 1PZ 0.00572 -0.03416 0.22688 -0.10795 0.20797 21 6 C 1S -0.00010 -0.08119 -0.00870 -0.18193 -0.15228 22 1PX 0.00355 -0.06259 0.09521 -0.14089 -0.01586 23 1PY 0.00088 0.28618 0.03564 0.33897 0.39044 24 1PZ -0.00558 -0.00276 0.06365 -0.04049 0.04950 25 7 H 1S 0.00025 0.08788 0.16714 0.06927 -0.07461 26 8 H 1S 0.00005 0.19971 -0.00800 0.03761 0.13223 27 9 H 1S 0.00019 -0.19507 0.01960 -0.03468 -0.13280 28 10 H 1S -0.00019 -0.06507 0.16685 -0.08229 0.08105 29 11 O 1S -0.19495 0.00008 0.00009 0.00012 -0.00012 30 1PX 0.04964 -0.00009 0.00014 -0.00005 -0.00003 31 1PY 0.33501 -0.00025 0.00014 -0.00025 0.00035 32 1PZ 0.12407 -0.00017 0.00018 -0.00026 0.00038 33 12 S 1S -0.00008 -0.00005 -0.00004 0.00003 -0.00002 34 1PX -0.30491 0.00049 0.00033 0.00016 -0.00017 35 1PY 0.67275 -0.00035 0.00013 -0.00053 0.00074 36 1PZ -0.17598 0.00003 0.00037 0.00040 -0.00036 37 1D 0 0.08255 -0.00017 -0.00010 -0.00003 0.00018 38 1D+1 0.12022 -0.00011 -0.00018 -0.00015 0.00014 39 1D-1 -0.15234 0.00003 0.00009 0.00005 -0.00003 40 1D+2 0.17999 -0.00008 0.00027 -0.00024 0.00029 41 1D-2 -0.09469 -0.00004 0.00015 0.00024 -0.00012 42 13 O 1S 0.19537 -0.00018 -0.00003 -0.00009 0.00018 43 1PX -0.24830 0.00018 0.00003 0.00009 -0.00026 44 1PY 0.10768 0.00007 0.00001 -0.00022 0.00005 45 1PZ -0.23886 0.00022 -0.00003 0.00032 -0.00033 46 14 C 1S 0.00221 0.01315 -0.05258 0.06619 -0.04155 47 1PX 0.00897 -0.03391 0.11977 -0.03246 0.01035 48 1PY 0.00003 0.09375 0.02009 -0.02693 -0.05302 49 1PZ -0.01099 -0.00892 0.08910 -0.02200 -0.00577 50 15 H 1S -0.00035 -0.10114 -0.13400 -0.00374 0.09976 51 16 H 1S 0.00019 0.15415 0.04210 -0.10998 -0.03744 52 17 C 1S -0.00266 -0.01950 -0.05757 -0.05799 0.03382 53 1PX -0.00861 -0.01034 0.11330 0.02379 0.03511 54 1PY -0.00083 0.10433 0.04943 -0.01356 -0.03808 55 1PZ 0.00774 0.00741 0.08335 0.01614 0.01600 56 18 H 1S 0.00108 -0.14642 0.06933 0.10686 0.03851 57 19 H 1S 0.00182 0.08239 -0.13846 0.01753 -0.10730 41 42 43 44 45 V V V V V Eigenvalues -- 0.18932 0.19696 0.19876 0.21170 0.21517 1 1 C 1S 0.20046 0.35676 0.02452 0.33680 -0.04220 2 1PX 0.31568 0.02129 0.20535 0.00628 -0.05447 3 1PY -0.00565 -0.05111 0.12452 -0.13941 -0.02814 4 1PZ 0.22567 0.00901 0.16366 -0.01703 -0.04061 5 2 C 1S -0.29024 -0.09728 -0.25796 -0.11857 -0.15668 6 1PX 0.22477 0.16512 0.07468 0.19912 -0.15138 7 1PY -0.23403 -0.06933 0.08760 -0.05032 0.30296 8 1PZ 0.11004 0.09923 0.06733 0.13211 -0.06215 9 3 C 1S 0.20616 0.27250 -0.07717 -0.22721 0.10830 10 1PX 0.05030 0.24697 -0.08496 -0.23320 0.12042 11 1PY -0.11490 -0.02914 0.05903 0.08017 -0.06370 12 1PZ 0.03951 0.19448 -0.06862 -0.16754 0.08717 13 4 C 1S 0.17607 -0.13049 -0.27769 0.16299 0.16792 14 1PX -0.03136 -0.09543 -0.18405 0.14296 0.10646 15 1PY 0.11443 -0.05131 -0.21816 0.15607 0.17595 16 1PZ -0.02214 -0.06988 -0.12523 0.10813 0.08284 17 5 C 1S -0.26738 0.27630 -0.05908 0.13458 -0.10240 18 1PX 0.02605 -0.14969 0.00258 -0.10174 -0.00395 19 1PY 0.29992 -0.12647 -0.15899 -0.07713 -0.32978 20 1PZ 0.06919 -0.11798 -0.02708 -0.07844 -0.04991 21 6 C 1S 0.15525 -0.26014 -0.26399 -0.26782 -0.10018 22 1PX 0.23528 -0.20417 0.12944 0.06420 -0.03336 23 1PY 0.20258 -0.07505 -0.03822 -0.07083 -0.06221 24 1PZ 0.18291 -0.14900 0.07992 0.03070 -0.03336 25 7 H 1S 0.12248 -0.30271 0.23702 -0.33526 -0.03615 26 8 H 1S -0.06818 -0.03508 0.25663 -0.01874 0.41613 27 9 H 1S -0.06655 -0.15246 0.18835 -0.06325 0.35535 28 10 H 1S 0.13509 -0.01168 0.35903 0.27835 0.03816 29 11 O 1S -0.00007 -0.00006 0.00004 -0.00002 -0.00004 30 1PX 0.00009 0.00002 0.00008 -0.00017 -0.00004 31 1PY -0.00011 0.00020 -0.00018 0.00011 -0.00011 32 1PZ -0.00030 0.00004 -0.00016 0.00032 -0.00026 33 12 S 1S -0.00011 0.00014 -0.00035 -0.00020 -0.00011 34 1PX -0.00022 -0.00051 0.00081 0.00029 0.00009 35 1PY -0.00019 0.00024 -0.00013 0.00056 -0.00018 36 1PZ -0.00028 0.00042 -0.00055 -0.00054 -0.00028 37 1D 0 -0.00002 -0.00008 -0.00006 0.00024 0.00008 38 1D+1 0.00007 0.00014 -0.00023 -0.00008 -0.00003 39 1D-1 -0.00010 0.00006 -0.00011 -0.00009 -0.00006 40 1D+2 -0.00031 0.00029 -0.00016 0.00030 -0.00037 41 1D-2 -0.00024 -0.00011 0.00006 -0.00010 -0.00011 42 13 O 1S -0.00002 0.00003 -0.00006 0.00011 0.00000 43 1PX 0.00026 0.00021 -0.00007 -0.00029 0.00007 44 1PY 0.00001 0.00002 0.00004 0.00009 -0.00015 45 1PZ -0.00020 -0.00036 0.00017 -0.00009 -0.00001 46 14 C 1S -0.13645 -0.19580 0.03514 0.11359 -0.08447 47 1PX 0.12424 0.30398 -0.11625 -0.27597 0.09109 48 1PY -0.14355 -0.07824 0.04396 0.09646 -0.24762 49 1PZ 0.06927 0.22185 -0.08012 -0.20316 0.03578 50 15 H 1S 0.10611 -0.08702 0.04372 0.11289 0.15330 51 16 H 1S -0.08659 -0.01901 0.04280 0.08390 -0.20803 52 17 C 1S -0.11386 0.11330 0.18696 -0.09478 -0.11476 53 1PX 0.00417 -0.08263 -0.21418 0.16080 0.01261 54 1PY 0.16657 -0.10660 -0.28940 0.18548 0.29729 55 1PZ 0.02092 -0.05816 -0.16096 0.11270 0.03040 56 18 H 1S -0.08276 -0.00883 0.04736 -0.03544 -0.19114 57 19 H 1S 0.11302 0.00421 0.07203 -0.10161 0.10200 46 47 48 49 50 V V V V V Eigenvalues -- 0.21827 0.21963 0.22288 0.22429 0.22799 1 1 C 1S -0.11680 -0.06388 -0.21714 -0.11166 0.03009 2 1PX 0.02180 0.24185 0.05265 -0.19150 -0.11405 3 1PY 0.08245 -0.03858 0.26663 -0.21268 0.03468 4 1PZ 0.02680 0.16209 0.07881 -0.16709 -0.07396 5 2 C 1S 0.16666 -0.29757 0.08210 0.03239 0.19111 6 1PX 0.03274 0.00575 -0.10018 -0.15756 0.02897 7 1PY -0.04349 0.16356 -0.19452 0.26721 -0.09850 8 1PZ 0.01851 0.02723 -0.10072 -0.06776 0.00727 9 3 C 1S -0.08486 0.00768 0.11428 -0.02069 0.09514 10 1PX 0.01192 -0.06042 -0.02149 0.09315 0.02373 11 1PY 0.14002 -0.01951 -0.08885 -0.05265 0.22969 12 1PZ 0.02812 -0.04684 -0.02877 0.06091 0.04682 13 4 C 1S -0.10066 0.04238 0.14115 0.05784 -0.06703 14 1PX 0.08783 0.01174 -0.00215 -0.07093 -0.14862 15 1PY -0.07299 0.06798 0.10655 -0.08978 0.19749 16 1PZ 0.04875 0.01395 0.01146 -0.05543 -0.08021 17 5 C 1S 0.28722 0.20731 0.11904 0.02885 -0.18438 18 1PX -0.04211 -0.10227 -0.18670 -0.10675 -0.00149 19 1PY 0.09238 0.13187 -0.07715 0.35835 -0.10862 20 1PZ -0.01457 -0.04790 -0.13572 -0.01726 -0.01545 21 6 C 1S -0.07935 0.11671 -0.29725 -0.00267 -0.07310 22 1PX -0.04959 -0.17692 0.05686 0.34642 0.09331 23 1PY -0.12392 -0.14468 -0.16131 -0.12141 0.07360 24 1PZ -0.05183 -0.14080 0.01231 0.21319 0.07325 25 7 H 1S 0.15059 0.19839 0.34619 -0.20171 -0.07860 26 8 H 1S -0.16289 0.33843 -0.17634 0.23972 -0.20168 27 9 H 1S -0.29124 -0.28187 -0.06229 -0.33727 0.19667 28 10 H 1S 0.01890 -0.24465 0.26847 0.35615 0.12902 29 11 O 1S 0.00012 -0.00002 -0.00002 -0.00001 0.00010 30 1PX 0.00048 -0.00035 -0.00090 -0.00012 0.00010 31 1PY -0.00059 0.00038 0.00066 -0.00005 -0.00003 32 1PZ -0.00086 0.00074 0.00100 -0.00014 0.00011 33 12 S 1S -0.00060 0.00007 0.00106 0.00037 0.00030 34 1PX 0.00057 -0.00006 -0.00125 -0.00009 -0.00036 35 1PY -0.00151 0.00108 0.00122 -0.00026 -0.00047 36 1PZ -0.00153 0.00005 0.00187 0.00078 0.00025 37 1D 0 0.00024 0.00037 0.00043 -0.00014 0.00029 38 1D+1 -0.00053 0.00016 0.00085 0.00018 0.00016 39 1D-1 -0.00014 0.00022 0.00066 0.00009 0.00045 40 1D+2 -0.00136 0.00080 0.00133 -0.00024 -0.00044 41 1D-2 -0.00027 0.00012 0.00038 0.00040 0.00033 42 13 O 1S -0.00014 0.00023 0.00025 -0.00003 0.00005 43 1PX 0.00024 -0.00050 -0.00060 -0.00008 -0.00020 44 1PY -0.00002 -0.00013 -0.00041 -0.00026 -0.00029 45 1PZ 0.00031 -0.00031 -0.00013 0.00039 0.00020 46 14 C 1S -0.02895 0.01741 0.13709 0.09051 0.06067 47 1PX -0.15102 -0.04634 0.15109 0.11301 0.01714 48 1PY -0.38569 -0.10430 0.04039 -0.04633 -0.34892 49 1PZ -0.17149 -0.05179 0.12600 0.08603 -0.03274 50 15 H 1S 0.40460 0.12493 -0.23118 -0.13698 0.17760 51 16 H 1S -0.27916 -0.10861 -0.09962 -0.14318 -0.33741 52 17 C 1S -0.01792 -0.00696 0.15100 -0.00995 -0.08389 53 1PX -0.24198 0.26657 0.18276 -0.02575 0.21216 54 1PY 0.12938 -0.16245 0.18518 -0.06516 -0.31343 55 1PZ -0.14128 0.15363 0.12480 -0.01891 0.11047 56 18 H 1S -0.17329 0.25233 -0.20261 0.06423 0.38194 57 19 H 1S 0.26598 -0.31681 -0.25821 0.03979 -0.20523 51 52 53 54 55 V V V V V Eigenvalues -- 0.22913 0.24063 0.30077 0.30885 0.31228 1 1 C 1S -0.14082 -0.04078 -0.00001 0.00003 0.00000 2 1PX -0.02188 -0.07778 0.00000 0.00003 0.00000 3 1PY 0.10806 -0.03494 0.00002 -0.00003 -0.00004 4 1PZ 0.00306 -0.05947 0.00000 0.00005 -0.00001 5 2 C 1S 0.05539 0.09549 0.00002 -0.00014 0.00007 6 1PX -0.10683 -0.03046 -0.00001 0.00000 0.00005 7 1PY -0.02422 0.07158 0.00001 0.00006 0.00022 8 1PZ -0.08196 -0.01058 0.00001 0.00003 0.00012 9 3 C 1S 0.11224 0.00416 0.00012 -0.00002 -0.00006 10 1PX 0.09652 0.16486 0.00019 0.00023 0.00066 11 1PY -0.10838 -0.01763 0.00000 -0.00004 0.00006 12 1PZ 0.06779 0.12385 -0.00003 -0.00050 -0.00013 13 4 C 1S 0.13160 0.00316 0.00006 0.00000 -0.00005 14 1PX 0.05735 -0.13439 0.00023 0.00000 0.00005 15 1PY 0.14279 -0.11550 0.00017 -0.00002 -0.00025 16 1PZ 0.04263 -0.09647 0.00026 0.00008 -0.00011 17 5 C 1S 0.08167 -0.09589 0.00009 0.00001 0.00003 18 1PX -0.11381 -0.01916 0.00005 0.00003 0.00003 19 1PY -0.04735 0.07840 -0.00008 0.00000 0.00003 20 1PZ -0.07920 -0.00249 0.00001 0.00001 0.00005 21 6 C 1S -0.15922 0.03700 -0.00003 0.00001 0.00003 22 1PX 0.04464 0.08590 -0.00002 0.00000 0.00001 23 1PY -0.11347 0.01954 -0.00002 0.00000 0.00000 24 1PZ 0.01071 0.06109 -0.00002 -0.00002 -0.00001 25 7 H 1S 0.13889 -0.04458 0.00001 0.00000 -0.00001 26 8 H 1S -0.03971 -0.01445 -0.00002 0.00017 0.00011 27 9 H 1S -0.06184 0.01204 -0.00002 0.00001 -0.00001 28 10 H 1S 0.15515 0.05055 0.00000 -0.00001 -0.00001 29 11 O 1S -0.00012 0.00016 0.07539 -0.00033 -0.05618 30 1PX 0.00118 -0.00039 -0.03877 0.04787 -0.02924 31 1PY -0.00052 0.00057 -0.21614 0.01047 0.14300 32 1PZ -0.00099 0.00134 -0.09118 -0.03926 -0.00457 33 12 S 1S -0.00123 -0.00087 -0.12622 0.00063 0.08490 34 1PX 0.00083 -0.00040 -0.00576 -0.02642 0.03356 35 1PY -0.00091 0.00215 -0.00388 -0.00564 0.02570 36 1PZ -0.00214 -0.00147 -0.00443 0.02504 0.03960 37 1D 0 -0.00078 0.00122 0.37658 0.80767 -0.11750 38 1D+1 -0.00091 -0.00042 0.27046 -0.16016 0.83836 39 1D-1 -0.00102 0.00045 0.48047 0.16819 0.22276 40 1D+2 -0.00122 0.00287 0.34000 -0.33708 -0.39240 41 1D-2 -0.00105 -0.00118 0.54600 -0.41353 -0.14224 42 13 O 1S -0.00033 0.00040 0.07557 -0.00051 -0.05612 43 1PX 0.00117 -0.00025 -0.16310 0.04656 0.08161 44 1PY 0.00082 0.00056 0.06036 0.01125 -0.10494 45 1PZ -0.00045 -0.00182 -0.16216 -0.03878 0.06034 46 14 C 1S -0.38991 -0.40765 -0.00026 0.00022 -0.00058 47 1PX -0.03889 -0.12026 0.00038 -0.00034 0.00074 48 1PY 0.14767 -0.01882 0.00025 0.00009 0.00058 49 1PZ -0.01929 -0.10549 -0.00061 0.00073 -0.00194 50 15 H 1S 0.18569 0.41018 0.00039 -0.00126 0.00109 51 16 H 1S 0.41010 0.28320 0.00063 0.00011 0.00094 52 17 C 1S -0.40444 0.39009 -0.00117 0.00004 0.00027 53 1PX 0.01093 0.13300 -0.00013 0.00024 -0.00019 54 1PY -0.10680 0.05734 -0.00012 -0.00007 -0.00003 55 1PZ 0.00537 0.08156 -0.00095 -0.00013 0.00034 56 18 H 1S 0.37534 -0.25852 0.00077 0.00013 -0.00023 57 19 H 1S 0.23131 -0.40985 0.00199 -0.00012 -0.00053 56 57 V V Eigenvalues -- 0.32335 0.35021 1 1 C 1S 0.00002 0.00000 2 1PX 0.00002 0.00000 3 1PY 0.00000 0.00001 4 1PZ 0.00001 -0.00001 5 2 C 1S -0.00004 0.00004 6 1PX 0.00003 -0.00001 7 1PY 0.00000 0.00000 8 1PZ -0.00002 0.00006 9 3 C 1S -0.00013 0.00001 10 1PX -0.00032 0.00014 11 1PY -0.00003 0.00022 12 1PZ 0.00007 -0.00031 13 4 C 1S 0.00003 0.00003 14 1PX 0.00011 0.00029 15 1PY 0.00012 0.00010 16 1PZ 0.00021 0.00000 17 5 C 1S 0.00004 0.00005 18 1PX 0.00004 0.00007 19 1PY -0.00004 -0.00005 20 1PZ 0.00001 0.00004 21 6 C 1S -0.00001 0.00000 22 1PX -0.00001 0.00000 23 1PY 0.00000 0.00001 24 1PZ -0.00001 -0.00001 25 7 H 1S 0.00000 0.00000 26 8 H 1S 0.00004 -0.00003 27 9 H 1S 0.00000 0.00002 28 10 H 1S 0.00000 0.00000 29 11 O 1S 0.00014 0.09006 30 1PX 0.10765 0.09296 31 1PY 0.02088 -0.17371 32 1PZ -0.10051 0.06227 33 12 S 1S -0.00003 -0.00050 34 1PX -0.00086 0.07652 35 1PY 0.00099 -0.17034 36 1PZ -0.00017 0.04387 37 1D 0 -0.26687 0.26011 38 1D+1 -0.10418 0.38132 39 1D-1 0.61819 -0.48150 40 1D+2 0.41362 0.57161 41 1D-2 -0.56611 -0.30107 42 13 O 1S -0.00003 -0.08936 43 1PX -0.10653 0.07034 44 1PY -0.02272 -0.19016 45 1PZ 0.10103 0.03174 46 14 C 1S 0.00049 0.00018 47 1PX 0.00016 -0.00041 48 1PY -0.00014 -0.00008 49 1PZ -0.00020 0.00039 50 15 H 1S -0.00033 -0.00024 51 16 H 1S -0.00055 -0.00069 52 17 C 1S -0.00061 -0.00045 53 1PX 0.00018 0.00026 54 1PY -0.00014 -0.00022 55 1PZ -0.00083 -0.00079 56 18 H 1S 0.00049 0.00052 57 19 H 1S 0.00122 0.00107 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10754 2 1PX -0.04140 1.00276 3 1PY -0.04136 0.03344 1.01215 4 1PZ -0.03681 0.01994 0.02821 1.00107 5 2 C 1S 0.31782 0.41694 -0.11615 0.26882 1.11385 6 1PX -0.40744 -0.10399 0.21129 -0.68311 0.03032 7 1PY 0.14207 0.21499 0.08873 0.01410 -0.05858 8 1PZ -0.26260 -0.68150 0.01239 0.44683 0.00783 9 3 C 1S -0.00145 -0.01478 -0.00508 -0.01000 0.26905 10 1PX 0.00150 0.01266 -0.00471 -0.00273 -0.25500 11 1PY 0.00247 0.01790 0.00982 0.01242 -0.31231 12 1PZ 0.00251 0.00828 -0.00343 0.01134 -0.23460 13 4 C 1S -0.02470 -0.00412 -0.01829 -0.00325 -0.01192 14 1PX 0.01405 -0.02732 0.01740 0.02534 -0.00345 15 1PY 0.00981 0.00876 -0.00524 0.00706 0.01667 16 1PZ 0.00934 0.02286 0.02046 -0.04158 -0.00103 17 5 C 1S 0.00182 -0.00407 -0.00582 -0.00426 -0.02035 18 1PX -0.00253 0.00789 0.01321 0.00244 -0.00587 19 1PY 0.01289 -0.01208 0.02215 -0.00439 0.01254 20 1PZ 0.00094 -0.00228 0.01142 0.00636 -0.00162 21 6 C 1S 0.26321 -0.13336 0.45572 -0.01905 0.00169 22 1PX 0.15062 0.08503 0.23413 -0.11224 -0.00755 23 1PY -0.45024 0.23040 -0.60231 0.01360 0.00245 24 1PZ 0.03133 -0.11412 0.01531 0.23038 -0.00406 25 7 H 1S 0.57117 -0.43504 -0.54362 -0.39069 -0.01894 26 8 H 1S -0.01647 -0.01435 -0.00175 -0.00652 0.56814 27 9 H 1S 0.04879 -0.02065 0.07267 -0.00135 0.00770 28 10 H 1S -0.01904 0.00463 -0.02280 0.00068 0.03881 29 11 O 1S -0.00001 0.00000 0.00001 -0.00005 0.00007 30 1PX 0.00003 -0.00151 -0.00031 0.00218 0.00020 31 1PY 0.00005 -0.00020 -0.00006 0.00043 -0.00017 32 1PZ -0.00002 0.00248 0.00058 -0.00364 -0.00010 33 12 S 1S 0.00007 0.00068 0.00011 -0.00077 -0.00013 34 1PX -0.00014 0.00110 0.00030 -0.00194 -0.00050 35 1PY -0.00003 0.00013 0.00004 -0.00021 -0.00015 36 1PZ 0.00007 -0.00227 -0.00055 0.00342 0.00033 37 1D 0 0.00001 0.00042 0.00008 -0.00057 -0.00008 38 1D+1 -0.00001 0.00034 0.00008 -0.00053 0.00003 39 1D-1 0.00000 0.00019 0.00004 -0.00028 0.00001 40 1D+2 0.00002 -0.00013 -0.00004 0.00024 -0.00003 41 1D-2 0.00002 -0.00006 -0.00002 0.00012 -0.00005 42 13 O 1S 0.00001 0.00017 0.00004 -0.00022 -0.00001 43 1PX -0.00001 -0.00239 -0.00054 0.00344 0.00039 44 1PY -0.00001 0.00024 0.00008 -0.00042 0.00021 45 1PZ -0.00001 0.00234 0.00052 -0.00339 -0.00027 46 14 C 1S 0.02293 0.02799 -0.00667 0.01594 -0.02008 47 1PX -0.01947 -0.10373 -0.01121 0.10384 0.01598 48 1PY 0.00241 -0.00829 -0.00375 0.02389 0.02037 49 1PZ -0.01848 0.07860 0.03069 -0.15803 0.01800 50 15 H 1S -0.00713 -0.01010 0.00096 -0.00585 0.05521 51 16 H 1S 0.00478 0.00591 0.00099 0.00233 -0.01987 52 17 C 1S 0.00391 0.00153 0.00054 0.00054 0.02011 53 1PX -0.00360 -0.00459 -0.00272 0.00642 -0.01629 54 1PY -0.00671 -0.00155 -0.00384 0.00000 -0.02430 55 1PZ -0.00272 0.00808 0.00036 -0.01256 -0.00598 56 18 H 1S -0.00150 -0.00197 0.00077 -0.00036 -0.00767 57 19 H 1S -0.00212 0.00101 -0.00303 -0.00047 0.00414 6 7 8 9 10 6 1PX 1.00464 7 1PY -0.02423 1.06356 8 1PZ -0.01690 -0.01024 1.00608 9 3 C 1S 0.25037 0.33813 0.23360 1.08984 10 1PX -0.07088 -0.27266 -0.29121 -0.00963 0.94425 11 1PY -0.25968 -0.25756 -0.26163 0.01171 -0.00203 12 1PZ -0.28730 -0.27960 0.01600 -0.00873 0.00211 13 4 C 1S -0.01002 -0.02431 -0.01097 0.27518 -0.12891 14 1PX 0.00384 -0.01615 -0.00677 0.12892 0.08594 15 1PY 0.01868 0.03040 0.01733 -0.45317 0.19801 16 1PZ -0.00302 -0.01254 0.00680 0.04386 -0.09597 17 5 C 1S 0.00254 -0.01381 -0.00035 -0.01181 0.00493 18 1PX -0.09586 -0.02733 0.10929 -0.02166 0.00814 19 1PY -0.02359 0.00077 0.02448 0.01307 0.00731 20 1PZ 0.12189 0.02508 -0.18779 -0.01248 0.00278 21 6 C 1S 0.00586 -0.01190 0.00204 -0.02461 0.01494 22 1PX 0.00817 0.00295 0.01322 -0.01116 -0.01363 23 1PY -0.02073 0.01631 -0.01124 0.01292 -0.01755 24 1PZ 0.00754 0.00750 -0.00117 -0.00891 0.03278 25 7 H 1S 0.01304 -0.00935 0.00893 0.05091 -0.04145 26 8 H 1S 0.24552 -0.75813 0.05253 -0.01536 0.01920 27 9 H 1S -0.00040 0.00267 0.00023 0.03969 -0.01366 28 10 H 1S -0.04167 0.01543 -0.02970 0.00574 -0.00510 29 11 O 1S 0.00002 -0.00004 0.00010 -0.00003 0.00009 30 1PX 0.00088 -0.00017 -0.00116 0.00237 0.00756 31 1PY -0.00020 0.00003 0.00007 0.00046 0.00073 32 1PZ -0.00035 0.00007 0.00047 -0.00141 -0.00888 33 12 S 1S -0.00053 0.00030 0.00107 -0.00042 -0.00132 34 1PX -0.00056 -0.00040 -0.00058 -0.00356 -0.01182 35 1PY -0.00018 -0.00007 -0.00041 -0.00039 -0.00201 36 1PZ -0.00068 -0.00003 0.00160 0.00217 0.01108 37 1D 0 -0.00025 0.00002 0.00026 -0.00038 -0.00190 38 1D+1 0.00014 0.00001 -0.00019 -0.00003 -0.00146 39 1D-1 -0.00018 0.00003 0.00033 -0.00033 -0.00098 40 1D+2 -0.00014 0.00001 0.00022 0.00013 0.00100 41 1D-2 -0.00013 -0.00002 0.00020 0.00009 0.00042 42 13 O 1S 0.00021 0.00001 -0.00037 0.00041 -0.00006 43 1PX 0.00023 -0.00007 0.00020 0.00118 0.01001 44 1PY 0.00054 -0.00013 -0.00063 0.00095 0.00105 45 1PZ -0.00057 -0.00007 0.00056 -0.00137 -0.00903 46 14 C 1S -0.01333 0.00281 -0.00827 0.32941 0.39045 47 1PX 0.00916 0.02203 0.00976 -0.39955 -0.01148 48 1PY 0.00136 0.00086 -0.00049 0.15411 0.21712 49 1PZ 0.01377 0.01795 0.00793 -0.29169 -0.69946 50 15 H 1S 0.04410 0.04652 0.03707 -0.00722 -0.00840 51 16 H 1S -0.01154 -0.01678 -0.00960 -0.00811 -0.01237 52 17 C 1S 0.01603 0.02474 0.01555 -0.01268 0.00178 53 1PX 0.00597 -0.01514 -0.04043 -0.00358 0.00692 54 1PY -0.01708 -0.02530 -0.02219 0.02835 -0.01838 55 1PZ -0.03714 -0.01426 0.04160 -0.00043 -0.01327 56 18 H 1S -0.00580 -0.01110 -0.00707 0.05395 -0.01871 57 19 H 1S 0.00248 0.00544 0.00353 -0.01745 0.00588 11 12 13 14 15 11 1PY 0.94697 12 1PZ -0.00291 0.94983 13 4 C 1S 0.45268 -0.04188 1.08916 14 1PX 0.20624 -0.08807 -0.00391 0.95874 15 1PY -0.59781 0.05337 -0.01535 0.00396 0.95315 16 1PZ 0.05916 0.18730 -0.00352 -0.01134 -0.00026 17 5 C 1S -0.01537 0.00256 0.26923 -0.38966 0.08369 18 1PX -0.03221 0.00122 0.39890 -0.38442 0.11825 19 1PY 0.01930 0.00410 -0.10883 0.14086 0.06194 20 1PZ -0.01765 0.00717 0.24669 -0.40840 0.05731 21 6 C 1S 0.00052 0.01215 -0.00161 0.00391 -0.00079 22 1PX -0.00141 0.03130 -0.01468 0.01501 -0.01406 23 1PY -0.02291 -0.00584 -0.00562 0.01192 0.00401 24 1PZ -0.00267 -0.03721 -0.01089 0.01426 -0.00653 25 7 H 1S -0.04921 -0.03899 0.00572 -0.00523 -0.00103 26 8 H 1S 0.00888 0.01365 0.03949 0.01731 -0.05724 27 9 H 1S 0.05856 -0.00539 -0.01607 0.02035 0.00462 28 10 H 1S -0.00251 -0.00361 0.05080 -0.06333 0.01205 29 11 O 1S -0.00011 -0.00024 -0.00011 -0.00116 0.00002 30 1PX 0.00062 -0.00773 0.00073 0.00094 -0.00026 31 1PY 0.00034 -0.00052 0.00047 0.00066 0.00007 32 1PZ -0.00107 0.00988 -0.00023 -0.00159 0.00010 33 12 S 1S -0.00012 0.00224 -0.00012 -0.00030 -0.00015 34 1PX -0.00177 0.01088 -0.00062 -0.00026 0.00084 35 1PY 0.00039 0.00207 0.00027 0.00286 0.00027 36 1PZ 0.00161 -0.01071 0.00030 -0.00032 -0.00033 37 1D 0 -0.00025 0.00225 -0.00009 -0.00029 0.00009 38 1D+1 -0.00026 0.00150 0.00004 0.00010 -0.00001 39 1D-1 -0.00005 0.00082 -0.00005 -0.00088 -0.00002 40 1D+2 0.00028 -0.00103 0.00005 -0.00028 -0.00012 41 1D-2 -0.00008 -0.00022 0.00004 -0.00005 0.00011 42 13 O 1S 0.00004 0.00040 0.00012 0.00062 0.00002 43 1PX 0.00149 -0.01189 0.00018 -0.00076 -0.00028 44 1PY -0.00001 -0.00082 0.00031 0.00002 -0.00029 45 1PZ -0.00163 0.01056 -0.00057 -0.00111 0.00022 46 14 C 1S -0.13988 0.27900 -0.01281 -0.00718 0.01485 47 1PX 0.20810 -0.70485 0.01067 0.00298 -0.02124 48 1PY 0.07868 0.05558 -0.02615 0.00007 0.02898 49 1PZ 0.05664 0.38813 0.00694 0.00684 -0.01443 50 15 H 1S 0.01697 0.00124 -0.01728 -0.00642 0.02262 51 16 H 1S -0.01276 -0.00788 0.05355 0.02255 -0.07201 52 17 C 1S -0.01603 -0.00029 0.32928 0.26531 0.37150 53 1PX 0.00629 -0.00381 -0.27279 0.14983 -0.26182 54 1PY 0.03077 -0.00875 -0.39260 -0.26756 -0.27798 55 1PZ 0.00385 0.01109 -0.20112 -0.51447 -0.25929 56 18 H 1S 0.07366 -0.00544 -0.00910 -0.01509 0.00200 57 19 H 1S -0.02283 0.00227 -0.00795 0.00446 -0.01900 16 17 18 19 20 16 1PZ 0.96698 17 5 C 1S -0.24231 1.11394 18 1PX -0.40912 -0.01108 0.98712 19 1PY 0.06446 0.06587 -0.02355 1.06193 20 1PZ 0.00988 0.00373 -0.00603 -0.00509 0.98657 21 6 C 1S 0.00204 0.31776 -0.25240 -0.37541 -0.22534 22 1PX 0.00796 0.27151 0.16728 -0.22142 -0.53515 23 1PY 0.00762 0.35953 -0.21890 -0.25173 -0.32543 24 1PZ 0.00491 0.23764 -0.53466 -0.32849 0.51645 25 7 H 1S -0.00392 0.03879 -0.02766 -0.04006 -0.02188 26 8 H 1S 0.00808 0.00778 0.00149 -0.00240 0.00017 27 9 H 1S 0.01589 0.56825 -0.22742 0.76488 -0.03558 28 10 H 1S -0.03886 -0.01820 0.00469 0.01519 0.00533 29 11 O 1S 0.00172 -0.00008 -0.00012 -0.00004 0.00008 30 1PX -0.00189 -0.00010 0.00074 0.00033 -0.00177 31 1PY -0.00058 -0.00003 0.00003 0.00008 -0.00018 32 1PZ 0.00272 -0.00016 -0.00130 -0.00028 0.00177 33 12 S 1S 0.00087 0.00006 -0.00030 -0.00013 0.00074 34 1PX -0.00130 -0.00025 -0.00062 0.00008 0.00019 35 1PY -0.00387 0.00011 0.00012 0.00008 -0.00002 36 1PZ 0.00142 0.00014 0.00087 0.00012 -0.00098 37 1D 0 0.00037 -0.00001 -0.00019 -0.00004 0.00030 38 1D+1 -0.00023 0.00000 -0.00008 -0.00002 0.00012 39 1D-1 0.00137 -0.00006 -0.00019 -0.00004 0.00019 40 1D+2 0.00068 -0.00001 -0.00004 -0.00001 0.00007 41 1D-2 0.00007 -0.00003 -0.00001 0.00002 -0.00007 42 13 O 1S -0.00079 0.00003 0.00002 0.00000 0.00001 43 1PX 0.00149 0.00005 0.00078 0.00010 -0.00100 44 1PY 0.00025 -0.00003 -0.00005 -0.00002 -0.00002 45 1PZ 0.00110 -0.00008 -0.00098 -0.00022 0.00140 46 14 C 1S -0.00355 0.02012 0.02756 -0.00944 0.01637 47 1PX -0.00203 -0.01901 -0.00206 0.01217 -0.04946 48 1PY 0.00386 0.01183 0.01903 -0.00206 0.00223 49 1PZ -0.00028 -0.01972 -0.05468 0.00141 0.02637 50 15 H 1S -0.00294 0.00420 0.00607 -0.00247 0.00268 51 16 H 1S 0.00870 -0.00744 -0.01182 0.00464 -0.00580 52 17 C 1S 0.20233 -0.01968 -0.00791 -0.01078 -0.00721 53 1PX -0.51015 0.02675 0.02213 -0.00742 0.00728 54 1PY -0.26384 -0.00539 0.01341 -0.00676 0.00646 55 1PZ 0.58532 0.01429 0.00429 -0.00982 0.01742 56 18 H 1S -0.01327 -0.02005 -0.01804 0.00647 -0.01199 57 19 H 1S -0.00242 0.05539 0.06137 -0.00922 0.04034 21 22 23 24 25 21 6 C 1S 1.10688 22 1PX -0.05783 1.04730 23 1PY 0.00736 -0.01000 0.97800 24 1PZ -0.03791 0.02410 -0.01085 1.02371 25 7 H 1S -0.01920 -0.00834 0.02282 -0.00241 0.85483 26 8 H 1S 0.04859 0.02572 -0.07086 0.00472 -0.01496 27 9 H 1S -0.01729 -0.01101 -0.00788 -0.01001 -0.01346 28 10 H 1S 0.57149 -0.66237 0.15450 -0.41682 -0.01092 29 11 O 1S 0.00003 0.00034 0.00010 -0.00045 0.00001 30 1PX 0.00002 -0.00062 -0.00024 0.00097 -0.00007 31 1PY -0.00001 -0.00005 0.00000 0.00007 -0.00002 32 1PZ 0.00003 0.00073 0.00025 -0.00106 0.00003 33 12 S 1S -0.00002 0.00038 0.00015 -0.00058 0.00006 34 1PX -0.00007 -0.00079 -0.00017 0.00099 -0.00005 35 1PY -0.00005 -0.00077 -0.00021 0.00106 -0.00004 36 1PZ 0.00005 0.00051 0.00012 -0.00068 0.00000 37 1D 0 -0.00001 0.00008 0.00004 -0.00014 0.00001 38 1D+1 0.00000 -0.00006 -0.00002 0.00009 0.00000 39 1D-1 0.00001 0.00033 0.00011 -0.00046 0.00002 40 1D+2 0.00001 0.00021 0.00006 -0.00029 0.00000 41 1D-2 0.00001 0.00003 0.00001 -0.00004 0.00000 42 13 O 1S 0.00000 -0.00014 -0.00005 0.00021 -0.00001 43 1PX 0.00005 0.00041 0.00008 -0.00053 0.00001 44 1PY 0.00004 0.00009 -0.00002 -0.00006 -0.00003 45 1PZ -0.00001 0.00023 0.00009 -0.00038 0.00001 46 14 C 1S 0.00392 0.00082 0.00026 0.00148 -0.00693 47 1PX -0.00573 -0.00356 0.00176 0.00112 0.00821 48 1PY 0.00334 0.00081 -0.00139 0.00196 -0.00058 49 1PZ -0.00459 0.00020 0.00227 -0.00303 0.00818 50 15 H 1S -0.00208 -0.00158 0.00281 0.00021 0.01169 51 16 H 1S -0.00147 -0.00026 -0.00152 -0.00155 -0.00423 52 17 C 1S 0.02295 0.01652 0.02249 0.01746 0.00533 53 1PX -0.01950 -0.07792 -0.03507 0.08637 -0.00425 54 1PY -0.01609 -0.02049 -0.01984 -0.00115 -0.00468 55 1PZ -0.00958 0.10274 0.01548 -0.16806 -0.00187 56 18 H 1S 0.00482 0.00370 0.00239 0.00477 -0.00061 57 19 H 1S -0.00738 -0.00703 -0.00725 -0.00688 0.00064 26 27 28 29 30 26 8 H 1S 0.84752 27 9 H 1S 0.01173 0.84936 28 10 H 1S -0.01306 -0.01484 0.85186 29 11 O 1S 0.00003 -0.00004 -0.00002 1.86961 30 1PX 0.00005 -0.00003 -0.00007 -0.05096 1.59738 31 1PY 0.00002 0.00005 -0.00001 0.25479 0.06653 32 1PZ 0.00002 -0.00003 -0.00002 0.00028 0.03738 33 12 S 1S 0.00028 0.00002 0.00004 0.06161 0.08411 34 1PX -0.00060 -0.00004 -0.00003 -0.04341 0.60719 35 1PY -0.00041 0.00009 0.00002 0.36237 0.22039 36 1PZ 0.00007 -0.00002 0.00000 0.03294 -0.03520 37 1D 0 -0.00001 -0.00001 0.00001 -0.07238 0.01999 38 1D+1 -0.00001 0.00001 0.00000 0.00875 -0.04505 39 1D-1 0.00001 -0.00002 -0.00001 -0.01843 0.02046 40 1D+2 0.00002 0.00001 0.00000 -0.10853 -0.14000 41 1D-2 0.00006 -0.00001 -0.00001 -0.06609 0.28124 42 13 O 1S -0.00002 0.00001 0.00000 0.05435 -0.05609 43 1PX -0.00001 -0.00001 -0.00002 -0.07356 -0.16441 44 1PY -0.00003 0.00001 -0.00003 -0.02999 -0.24764 45 1PZ 0.00002 -0.00004 0.00002 -0.08431 0.12567 46 14 C 1S -0.01056 -0.00733 0.00534 0.00014 0.00295 47 1PX 0.00403 0.00623 -0.00464 0.00041 0.00625 48 1PY -0.00797 -0.00564 0.00158 -0.00072 0.00208 49 1PZ 0.00742 0.00645 -0.00440 -0.00071 -0.00795 50 15 H 1S 0.00441 -0.00336 0.00069 -0.00024 0.00095 51 16 H 1S 0.01923 0.00979 -0.00058 0.00048 0.00030 52 17 C 1S -0.00716 -0.01071 -0.00664 -0.00137 0.00100 53 1PX 0.00419 0.00435 0.00828 -0.00140 -0.00322 54 1PY 0.00914 0.01087 0.00626 0.00015 0.00014 55 1PZ 0.00176 -0.00214 0.00400 -0.00031 0.00599 56 18 H 1S 0.00982 0.01950 -0.00423 0.00045 -0.00123 57 19 H 1S -0.00333 0.00439 0.01170 0.00037 -0.00213 31 32 33 34 35 31 1PY 1.47592 32 1PZ 0.05135 1.62764 33 12 S 1S -0.15071 0.06085 1.90034 34 1PX 0.10952 -0.05999 -0.14056 0.79957 35 1PY -0.64609 -0.05391 -0.11084 0.02780 0.79537 36 1PZ -0.17493 0.60806 -0.18011 0.05729 0.03988 37 1D 0 0.20918 0.01365 0.09585 -0.06024 -0.05735 38 1D+1 -0.01536 -0.10353 -0.03661 0.06109 0.00159 39 1D-1 0.04768 0.32017 0.07998 -0.04407 0.02461 40 1D+2 0.28027 0.06432 0.12115 -0.01554 -0.08697 41 1D-2 0.23096 0.06991 0.13756 -0.04266 -0.00752 42 13 O 1S -0.06946 -0.07414 0.06138 0.22196 -0.22477 43 1PX 0.05592 0.19270 -0.06060 0.17582 0.41968 44 1PY 0.09502 -0.16984 0.17059 0.53026 0.08607 45 1PZ 0.15362 -0.16666 -0.02252 -0.41979 0.31231 46 14 C 1S 0.00059 -0.00498 -0.00121 -0.00324 -0.00147 47 1PX 0.00217 -0.00679 0.00186 -0.01312 -0.00504 48 1PY 0.00208 -0.00304 0.00097 -0.00535 0.00054 49 1PZ -0.00188 0.00436 -0.00318 0.01976 0.00654 50 15 H 1S 0.00099 -0.00182 0.00237 -0.00383 -0.00009 51 16 H 1S -0.00072 -0.00013 0.00151 -0.00182 -0.00260 52 17 C 1S 0.00074 -0.00232 -0.00046 0.00095 0.00183 53 1PX 0.00291 0.00250 0.00112 0.00187 0.00400 54 1PY -0.00023 0.00051 -0.00006 0.00080 -0.00049 55 1PZ -0.00241 -0.00833 -0.00253 -0.00127 -0.00229 56 18 H 1S 0.00000 0.00118 0.00038 -0.00059 -0.00026 57 19 H 1S 0.00184 0.00356 0.00144 -0.00112 0.00232 36 37 38 39 40 36 1PZ 0.82559 37 1D 0 -0.00907 0.07693 38 1D+1 0.05781 -0.00726 0.02936 39 1D-1 -0.02544 0.02125 -0.04447 0.10737 40 1D+2 -0.06713 0.08226 -0.00537 0.05455 0.15213 41 1D-2 -0.08373 0.08947 -0.03876 0.05867 0.06834 42 13 O 1S 0.18575 -0.04350 0.05142 -0.07209 -0.04419 43 1PX -0.44632 0.05505 -0.05424 0.23797 0.28415 44 1PY 0.43249 0.03804 0.16414 -0.12773 0.16134 45 1PZ 0.30358 0.24601 0.01645 -0.03287 0.12995 46 14 C 1S 0.00570 -0.00076 -0.00090 -0.00029 0.00038 47 1PX 0.01759 -0.00073 -0.00194 -0.00053 0.00132 48 1PY 0.00594 0.00028 -0.00082 -0.00034 0.00057 49 1PZ -0.01924 0.00120 0.00160 0.00073 -0.00164 50 15 H 1S 0.00836 0.00054 -0.00095 -0.00005 0.00053 51 16 H 1S 0.00240 -0.00010 -0.00027 0.00000 -0.00016 52 17 C 1S -0.00098 -0.00012 0.00015 -0.00087 -0.00049 53 1PX -0.00251 0.00061 0.00032 -0.00077 -0.00007 54 1PY -0.00069 0.00001 0.00008 0.00015 -0.00011 55 1PZ 0.00257 -0.00105 -0.00036 -0.00074 -0.00054 56 18 H 1S 0.00026 -0.00001 -0.00001 0.00027 0.00010 57 19 H 1S 0.00215 0.00023 -0.00023 0.00007 0.00025 41 42 43 44 45 41 1D-2 0.16765 42 13 O 1S -0.10074 1.86967 43 1PX 0.09176 0.14580 1.58045 44 1PY -0.14751 -0.18203 0.08127 1.50813 45 1PZ 0.28237 0.11384 0.02113 0.06872 1.61836 46 14 C 1S -0.00009 -0.00113 0.00567 -0.00026 -0.00507 47 1PX 0.00120 -0.00114 0.00616 -0.00004 -0.00476 48 1PY 0.00039 0.00033 0.00135 -0.00099 -0.00279 49 1PZ -0.00169 0.00008 -0.00528 -0.00270 0.00382 50 15 H 1S 0.00042 -0.00017 0.00135 -0.00085 -0.00037 51 16 H 1S 0.00040 0.00002 -0.00053 -0.00112 0.00186 52 17 C 1S 0.00003 0.00036 -0.00082 -0.00037 -0.00058 53 1PX -0.00006 0.00068 -0.00346 -0.00060 0.00120 54 1PY 0.00003 -0.00008 -0.00036 0.00004 0.00063 55 1PZ -0.00009 -0.00043 0.00426 -0.00007 -0.00350 56 18 H 1S -0.00009 -0.00007 0.00022 0.00014 0.00020 57 19 H 1S 0.00001 0.00010 0.00001 -0.00033 -0.00045 46 47 48 49 50 46 14 C 1S 1.12493 47 1PX 0.05061 1.05300 48 1PY -0.01859 0.02177 1.15027 49 1PZ 0.03075 -0.00362 0.02848 1.06173 50 15 H 1S 0.55446 0.44075 0.53144 0.42107 0.83801 51 16 H 1S 0.55611 0.20312 -0.78000 0.05952 0.00821 52 17 C 1S -0.02059 -0.00837 -0.01708 -0.00399 0.00092 53 1PX -0.01247 -0.10510 -0.02710 0.09822 0.00455 54 1PY 0.00954 -0.00827 0.00080 0.01049 -0.01201 55 1PZ -0.01098 0.14200 0.01537 -0.19163 0.00298 56 18 H 1S 0.00737 0.00384 0.00472 0.00345 -0.00133 57 19 H 1S 0.00095 -0.00155 0.01301 -0.00137 0.04193 51 52 53 54 55 51 16 H 1S 0.83713 52 17 C 1S 0.00735 1.12543 53 1PX 0.00526 0.03082 1.08359 54 1PY -0.00144 0.04662 -0.05240 1.08508 55 1PZ 0.00397 0.02822 0.03953 -0.02635 1.03598 56 18 H 1S 0.00578 0.55615 -0.23622 0.76851 -0.09192 57 19 H 1S -0.00133 0.55496 0.68238 -0.13281 0.41369 56 57 56 18 H 1S 0.84280 57 19 H 1S 0.00510 0.84100 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10754 2 1PX 0.00000 1.00276 3 1PY 0.00000 0.00000 1.01215 4 1PZ 0.00000 0.00000 0.00000 1.00107 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11385 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00464 7 1PY 0.00000 1.06356 8 1PZ 0.00000 0.00000 1.00608 9 3 C 1S 0.00000 0.00000 0.00000 1.08984 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94425 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94697 12 1PZ 0.00000 0.94983 13 4 C 1S 0.00000 0.00000 1.08916 14 1PX 0.00000 0.00000 0.00000 0.95874 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95315 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96698 17 5 C 1S 0.00000 1.11394 18 1PX 0.00000 0.00000 0.98712 19 1PY 0.00000 0.00000 0.00000 1.06193 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98657 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10688 22 1PX 0.00000 1.04730 23 1PY 0.00000 0.00000 0.97800 24 1PZ 0.00000 0.00000 0.00000 1.02371 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85483 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84752 27 9 H 1S 0.00000 0.84936 28 10 H 1S 0.00000 0.00000 0.85186 29 11 O 1S 0.00000 0.00000 0.00000 1.86961 30 1PX 0.00000 0.00000 0.00000 0.00000 1.59738 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.47592 32 1PZ 0.00000 1.62764 33 12 S 1S 0.00000 0.00000 1.90034 34 1PX 0.00000 0.00000 0.00000 0.79957 35 1PY 0.00000 0.00000 0.00000 0.00000 0.79537 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.82559 37 1D 0 0.00000 0.07693 38 1D+1 0.00000 0.00000 0.02936 39 1D-1 0.00000 0.00000 0.00000 0.10737 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.15213 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.16765 42 13 O 1S 0.00000 1.86967 43 1PX 0.00000 0.00000 1.58045 44 1PY 0.00000 0.00000 0.00000 1.50813 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.61836 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12493 47 1PX 0.00000 1.05300 48 1PY 0.00000 0.00000 1.15027 49 1PZ 0.00000 0.00000 0.00000 1.06173 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83801 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83713 52 17 C 1S 0.00000 1.12543 53 1PX 0.00000 0.00000 1.08359 54 1PY 0.00000 0.00000 0.00000 1.08508 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.03598 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84280 57 19 H 1S 0.00000 0.84100 Gross orbital populations: 1 1 1 C 1S 1.10754 2 1PX 1.00276 3 1PY 1.01215 4 1PZ 1.00107 5 2 C 1S 1.11385 6 1PX 1.00464 7 1PY 1.06356 8 1PZ 1.00608 9 3 C 1S 1.08984 10 1PX 0.94425 11 1PY 0.94697 12 1PZ 0.94983 13 4 C 1S 1.08916 14 1PX 0.95874 15 1PY 0.95315 16 1PZ 0.96698 17 5 C 1S 1.11394 18 1PX 0.98712 19 1PY 1.06193 20 1PZ 0.98657 21 6 C 1S 1.10688 22 1PX 1.04730 23 1PY 0.97800 24 1PZ 1.02371 25 7 H 1S 0.85483 26 8 H 1S 0.84752 27 9 H 1S 0.84936 28 10 H 1S 0.85186 29 11 O 1S 1.86961 30 1PX 1.59738 31 1PY 1.47592 32 1PZ 1.62764 33 12 S 1S 1.90034 34 1PX 0.79957 35 1PY 0.79537 36 1PZ 0.82559 37 1D 0 0.07693 38 1D+1 0.02936 39 1D-1 0.10737 40 1D+2 0.15213 41 1D-2 0.16765 42 13 O 1S 1.86967 43 1PX 1.58045 44 1PY 1.50813 45 1PZ 1.61836 46 14 C 1S 1.12493 47 1PX 1.05300 48 1PY 1.15027 49 1PZ 1.06173 50 15 H 1S 0.83801 51 16 H 1S 0.83713 52 17 C 1S 1.12543 53 1PX 1.08359 54 1PY 1.08508 55 1PZ 1.03598 56 18 H 1S 0.84280 57 19 H 1S 0.84100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188135 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155890 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849362 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851858 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.570553 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.854295 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576603 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.389934 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838012 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837126 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.330075 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842795 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841000 Mulliken charges: 1 1 C -0.123514 2 C -0.188135 3 C 0.069109 4 C 0.031972 5 C -0.149573 6 C -0.155890 7 H 0.145166 8 H 0.152480 9 H 0.150638 10 H 0.148142 11 O -0.570553 12 S 1.145705 13 O -0.576603 14 C -0.389934 15 H 0.161988 16 H 0.162874 17 C -0.330075 18 H 0.157205 19 H 0.159000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021652 2 C -0.035655 3 C 0.069109 4 C 0.031972 5 C 0.001065 6 C -0.007748 11 O -0.570553 12 S 1.145705 13 O -0.576603 14 C -0.065073 17 C -0.013870 APT charges: 1 1 C -0.123514 2 C -0.188135 3 C 0.069109 4 C 0.031972 5 C -0.149573 6 C -0.155890 7 H 0.145166 8 H 0.152480 9 H 0.150638 10 H 0.148142 11 O -0.570553 12 S 1.145705 13 O -0.576603 14 C -0.389934 15 H 0.161988 16 H 0.162874 17 C -0.330075 18 H 0.157205 19 H 0.159000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021652 2 C -0.035655 3 C 0.069109 4 C 0.031972 5 C 0.001065 6 C -0.007748 11 O -0.570553 12 S 1.145705 13 O -0.576603 14 C -0.065073 17 C -0.013870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1788 Y= 0.1583 Z= -1.4933 Tot= 1.9091 N-N= 3.220094782060D+02 E-N=-5.727549299043D+02 KE=-3.406295450836D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191307 -0.896648 2 O -1.120922 -0.872170 3 O -1.089569 -1.101304 4 O -1.012285 -1.020378 5 O -0.989850 -1.003147 6 O -0.902551 -0.908384 7 O -0.835594 -0.851824 8 O -0.766890 -0.772544 9 O -0.739158 -0.583816 10 O -0.719349 -0.733090 11 O -0.628389 -0.623457 12 O -0.604664 -0.575766 13 O -0.592108 -0.610118 14 O -0.562759 -0.378579 15 O -0.547149 -0.369389 16 O -0.543874 -0.359166 17 O -0.527736 -0.524408 18 O -0.523355 -0.497285 19 O -0.505646 -0.527440 20 O -0.492484 -0.492126 21 O -0.486081 -0.487841 22 O -0.448119 -0.440123 23 O -0.443399 -0.269149 24 O -0.442642 -0.262547 25 O -0.426347 -0.439254 26 O -0.399806 -0.419020 27 O -0.397839 -0.415773 28 O -0.355253 -0.238358 29 O -0.318695 -0.358372 30 V -0.028061 -0.309532 31 V -0.016916 -0.114795 32 V 0.013921 -0.075603 33 V 0.038139 -0.271293 34 V 0.039234 -0.269356 35 V 0.094404 -0.236247 36 V 0.108412 -0.000181 37 V 0.140476 -0.217017 38 V 0.143305 -0.212608 39 V 0.154497 -0.227160 40 V 0.167845 -0.196065 41 V 0.189318 -0.199381 42 V 0.196958 -0.212803 43 V 0.198763 -0.222323 44 V 0.211704 -0.207875 45 V 0.215165 -0.222590 46 V 0.218267 -0.240289 47 V 0.219633 -0.233154 48 V 0.222881 -0.222089 49 V 0.224290 -0.201871 50 V 0.227986 -0.219444 51 V 0.229131 -0.251693 52 V 0.240625 -0.246336 53 V 0.300767 -0.040129 54 V 0.308847 -0.111758 55 V 0.312282 -0.083029 56 V 0.323353 -0.089594 57 V 0.350214 -0.034485 Total kinetic energy from orbitals=-3.406295450836D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.262 -13.845 114.510 39.666 -1.440 43.584 This type of calculation cannot be archived. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 8 minutes 33.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 15:44:21 2017.