Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14768. 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 16-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,maxcycle=50) pm6 geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/6=50,10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=50,10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/6=50,10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57206 -0.37498 1.72976 C -0.20512 0.82237 1.13113 C 0.67955 -1.5541 0.05351 C -0.12181 -1.59818 1.18661 H -1.30616 -0.38651 2.53806 H -0.51574 -2.53837 1.5595 C 1.05197 0.9138 0.35951 C 1.55998 -0.37671 -0.17951 H 0.88438 -2.4537 -0.52978 H -0.62256 1.76319 1.49504 C 1.67687 2.08643 0.17569 H 1.3156 3.02148 0.57571 H 2.59812 2.19353 -0.37632 C 2.73072 -0.51461 -0.81639 H 3.41767 0.30275 -0.98657 H 3.08709 -1.45571 -1.21074 S -1.39792 0.37192 -0.78909 O -2.75908 0.48611 -0.36693 O -0.65245 -0.83879 -1.16823 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 = 50 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572062 -0.374982 1.729759 2 6 0 -0.205115 0.822368 1.131128 3 6 0 0.679545 -1.554101 0.053508 4 6 0 -0.121811 -1.598176 1.186605 5 1 0 -1.306162 -0.386507 2.538061 6 1 0 -0.515737 -2.538369 1.559496 7 6 0 1.051966 0.913804 0.359510 8 6 0 1.559980 -0.376707 -0.179511 9 1 0 0.884381 -2.453698 -0.529778 10 1 0 -0.622564 1.763190 1.495036 11 6 0 1.676873 2.086426 0.175692 12 1 0 1.315601 3.021478 0.575713 13 1 0 2.598122 2.193529 -0.376322 14 6 0 2.730718 -0.514607 -0.816387 15 1 0 3.417671 0.302750 -0.986573 16 1 0 3.087093 -1.455713 -1.210740 17 16 0 -1.397920 0.371917 -0.789091 18 8 0 -2.759081 0.486109 -0.366925 19 8 0 -0.652451 -0.838794 -1.168233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388040 0.000000 3 C 2.401387 2.755266 0.000000 4 C 1.412071 2.422612 1.388533 0.000000 5 H 1.091965 2.157115 3.388113 2.167317 0.000000 6 H 2.170808 3.402137 2.159973 1.085444 2.492563 7 C 2.485160 1.477839 2.514536 2.893420 3.463764 8 C 2.861978 2.504220 1.488530 2.487304 3.949692 9 H 3.398205 3.831216 1.091538 2.165713 4.299232 10 H 2.151610 1.091714 3.844205 3.412428 2.485237 11 C 3.678500 2.460199 3.776643 4.222973 4.538136 12 H 4.053521 2.730778 4.648999 4.876530 4.726395 13 H 4.591611 3.465635 4.232071 4.921159 5.513043 14 C 4.172614 3.768213 2.458572 3.650071 5.250251 15 H 4.873987 4.228385 3.467996 4.567730 5.934031 16 H 4.817046 4.638171 2.721083 4.008070 5.873449 17 S 2.753998 2.304980 2.955567 3.068077 3.413732 18 O 3.149701 2.979929 4.020369 3.703092 3.363239 19 O 2.935974 2.871695 1.943844 2.530514 3.790583 6 7 8 9 10 6 H 0.000000 7 C 3.976828 0.000000 8 C 3.464900 1.487965 0.000000 9 H 2.516459 3.486974 2.212016 0.000000 10 H 4.303368 2.194294 3.485221 4.914560 0.000000 11 C 5.301998 1.341395 2.491357 4.662452 2.670685 12 H 5.935784 2.135073 3.489663 5.602286 2.486951 13 H 5.986181 2.137696 2.778954 4.955520 3.749665 14 C 4.503321 2.498259 1.339871 2.692801 4.666426 15 H 5.479610 2.789603 2.136358 3.771502 4.961327 16 H 4.671909 3.496003 2.135360 2.512294 5.607505 17 S 3.842378 2.759505 3.111462 3.641461 2.784610 18 O 4.229794 3.903167 4.408386 4.684421 3.108463 19 O 3.216792 2.882817 2.466971 2.318921 3.723468 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079301 1.799092 0.000000 14 C 2.976606 4.055169 2.746860 0.000000 15 H 2.750043 3.775039 2.149212 1.081175 0.000000 16 H 4.056805 5.135644 3.775224 1.080832 1.803254 17 S 3.650301 4.030640 4.411009 4.222833 4.820135 18 O 4.746908 4.890777 5.622721 5.598334 6.210463 19 O 3.973512 4.670790 4.515344 3.416830 4.231077 16 17 18 19 16 H 0.000000 17 S 4.861416 0.000000 18 O 6.217753 1.429693 0.000000 19 O 3.790328 1.471494 2.614451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588894 0.9422159 0.8590204 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.081040511031 -0.708613284762 3.268770785894 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 -0.387611175747 1.554050300449 2.137522141239 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 1.284153944972 -2.936825272844 0.101115465918 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 -0.230189429973 -3.020114952151 2.242358477913 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 H5 Shell 5 S 6 bf 17 - 17 -2.468288465182 -0.730392378443 4.796240198558 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 H6 Shell 6 S 6 bf 18 - 18 -0.974601686596 -4.796822234207 2.947020345331 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 C7 Shell 7 SP 6 bf 19 - 22 1.987927641107 1.726839299135 0.679375442034 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 2.947934972779 -0.711873062341 -0.339226627840 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.671237887128 -4.636817232809 -1.001135331228 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 -1.176475460194 3.331946220243 2.825208598805 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 C11 Shell 11 SP 6 bf 29 - 32 3.168830729630 3.942773736532 0.332009763739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 2.486125590150 5.709765936539 1.087939901142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.909739039825 4.145169074543 -0.711145517780 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 C14 Shell 14 SP 6 bf 35 - 38 5.160309166141 -0.972466296066 -1.542747848448 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 39 - 39 6.458462202305 0.572114586731 -1.864352780099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.833760316748 -2.750898898081 -2.287967018130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.641685955683 0.702821274164 -1.491165883925 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -5.213907468448 0.918612880731 -0.693387761309 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -1.232953705127 -1.585090941908 -2.207640429399 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7635319473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062413699E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10935 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47358 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01498 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18461 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10935 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.13050 -0.26549 -0.16744 0.38710 -0.13402 2 1PX 0.01134 -0.06622 -0.03450 0.02425 -0.00243 3 1PY 0.01377 0.00098 -0.01109 -0.04455 -0.13033 4 1PZ -0.05635 0.08339 0.03586 -0.05444 0.00747 5 2 C 1S 0.14404 -0.26343 -0.17423 0.14108 -0.34805 6 1PX -0.01458 -0.06249 -0.03111 -0.09308 -0.05652 7 1PY -0.04764 0.08563 0.03549 -0.13498 -0.03349 8 1PZ -0.03495 0.02209 -0.00342 0.08533 0.01380 9 3 C 1S 0.08927 -0.31021 -0.14149 0.10932 0.37110 10 1PX -0.02673 0.01367 -0.03190 -0.12450 0.05111 11 1PY 0.03929 -0.09047 -0.02804 -0.04163 0.01022 12 1PZ 0.01720 -0.04567 -0.04840 0.11698 -0.00383 13 4 C 1S 0.10125 -0.27315 -0.14396 0.35312 0.16293 14 1PX -0.00170 -0.03624 -0.02180 -0.02674 0.07560 15 1PY 0.04798 -0.09253 -0.04753 0.08849 -0.04919 16 1PZ -0.02357 0.05762 0.00838 0.00735 -0.09752 17 5 H 1S 0.03844 -0.07348 -0.05425 0.14774 -0.05680 18 6 H 1S 0.02616 -0.07596 -0.04268 0.13014 0.06586 19 7 C 1S 0.09591 -0.31222 -0.20566 -0.29253 -0.33515 20 1PX -0.03572 0.02283 -0.00693 -0.14016 0.05897 21 1PY -0.02632 0.06633 0.01796 -0.06301 -0.17933 22 1PZ 0.00354 -0.00081 -0.00965 0.08624 -0.06562 23 8 C 1S 0.07718 -0.33125 -0.20267 -0.31859 0.28880 24 1PX -0.03659 0.05967 -0.00520 -0.13758 0.07027 25 1PY 0.00484 -0.00402 -0.01205 -0.08993 -0.19275 26 1PZ 0.01454 -0.03318 -0.02213 0.06776 -0.07192 27 9 H 1S 0.02158 -0.09746 -0.04471 0.02225 0.17206 28 10 H 1S 0.04679 -0.07391 -0.06399 0.03668 -0.16196 29 11 C 1S 0.02724 -0.13593 -0.11833 -0.31355 -0.33672 30 1PX -0.01406 0.03618 0.02341 0.02110 0.08536 31 1PY -0.01845 0.07561 0.05401 0.10385 0.07287 32 1PZ 0.00299 -0.00850 -0.00913 0.00719 -0.03918 33 12 H 1S 0.00968 -0.04320 -0.04042 -0.10476 -0.14794 34 13 H 1S 0.00721 -0.04806 -0.04421 -0.14005 -0.10425 35 14 C 1S 0.01832 -0.14988 -0.12286 -0.34721 0.30609 36 1PX -0.01551 0.07823 0.04866 0.08863 -0.09072 37 1PY 0.00215 -0.00974 -0.00985 -0.04357 -0.04502 38 1PZ 0.00751 -0.04284 -0.03230 -0.05185 0.03915 39 15 H 1S 0.00558 -0.05136 -0.04641 -0.15121 0.08967 40 16 H 1S 0.00530 -0.04993 -0.04144 -0.11962 0.14042 41 17 S 1S 0.60942 0.10624 0.10001 -0.04458 -0.02020 42 1PX -0.12714 -0.26903 0.26943 0.00182 -0.05263 43 1PY -0.16399 0.07762 -0.24166 0.01687 -0.02017 44 1PZ 0.06221 0.02618 -0.14681 0.04499 -0.02510 45 1D 0 -0.04558 -0.01300 -0.01207 0.00825 -0.00665 46 1D+1 -0.04295 -0.02581 0.00207 0.00744 -0.00662 47 1D-1 0.02213 -0.00052 0.02332 -0.00652 -0.00421 48 1D+2 0.03778 0.04198 -0.05627 -0.00152 0.00713 49 1D-2 -0.05141 0.00477 -0.04213 0.00734 -0.00320 50 18 O 1S 0.46268 0.40685 -0.38593 -0.02780 0.07631 51 1PX 0.25081 0.14054 -0.09905 -0.01004 0.00910 52 1PY -0.04849 -0.00709 -0.02096 0.00250 -0.00684 53 1PZ -0.07110 -0.05443 0.01868 0.01522 -0.01369 54 19 O 1S 0.38059 -0.21621 0.61732 -0.07583 0.03547 55 1PX -0.12130 -0.03940 -0.10594 0.01915 0.03749 56 1PY 0.16582 -0.03558 0.17025 -0.03686 -0.03339 57 1PZ 0.08652 -0.05813 0.03297 0.02403 0.02383 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S 0.29100 0.27482 -0.05398 -0.15729 0.20192 2 1PX -0.03887 -0.05566 -0.02948 0.02267 -0.10864 3 1PY 0.18130 -0.22784 0.22438 -0.04592 0.08970 4 1PZ 0.02147 0.06796 -0.00063 -0.07957 0.08433 5 2 C 1S 0.27441 -0.24972 0.27639 0.03117 -0.13712 6 1PX -0.11088 -0.08295 -0.11750 -0.00699 -0.19291 7 1PY -0.09730 -0.06286 0.14272 0.07554 -0.14513 8 1PZ 0.10496 0.08883 0.10134 -0.12681 0.12194 9 3 C 1S -0.33719 -0.19083 0.25702 0.01051 0.12449 10 1PX 0.09981 -0.10038 0.00879 -0.02743 0.19031 11 1PY 0.07607 -0.08583 -0.18254 -0.07804 0.11412 12 1PZ -0.08858 0.09587 -0.09856 0.12715 -0.14080 13 4 C 1S -0.25405 0.31613 -0.10315 0.12721 -0.23287 14 1PX -0.10199 -0.13685 0.08782 0.03476 0.00724 15 1PY 0.12119 0.02049 -0.09797 -0.09383 0.15079 16 1PZ 0.15130 0.15802 -0.14984 -0.04456 0.01531 17 5 H 1S 0.15102 0.17472 -0.01383 -0.11610 0.17399 18 6 H 1S -0.12288 0.19088 -0.04568 0.08858 -0.18386 19 7 C 1S -0.13668 -0.13258 -0.22262 -0.01151 -0.20529 20 1PX -0.08553 0.19028 -0.12504 -0.08288 0.15206 21 1PY -0.14354 0.18817 0.25560 0.04214 -0.01524 22 1PZ 0.03766 -0.06500 0.12038 0.01191 -0.10740 23 8 C 1S 0.11432 -0.15251 -0.23522 -0.09444 0.19070 24 1PX 0.19107 0.21738 0.07342 0.05182 -0.08653 25 1PY 0.01444 0.05176 -0.27503 -0.00472 -0.16359 26 1PZ -0.09953 -0.09090 -0.11054 -0.01138 -0.00696 27 9 H 1S -0.14887 -0.08233 0.24118 -0.00366 0.06486 28 10 H 1S 0.11843 -0.10621 0.24489 0.03021 -0.06850 29 11 C 1S -0.31826 0.32232 0.18887 -0.03285 0.23913 30 1PX 0.02456 0.07425 -0.01263 -0.03135 0.14372 31 1PY 0.02426 0.04527 0.17898 0.01049 0.16590 32 1PZ -0.00798 -0.03196 0.03867 0.00526 -0.06510 33 12 H 1S -0.14102 0.15068 0.19036 -0.00360 0.15956 34 13 H 1S -0.12579 0.20263 0.08857 -0.02816 0.20767 35 14 C 1S 0.36802 0.26027 0.17631 0.10775 -0.22133 36 1PX -0.01916 0.08249 0.11020 0.07723 -0.20028 37 1PY 0.00186 0.03996 -0.12436 -0.01259 -0.03568 38 1PZ 0.01033 -0.03104 -0.08882 -0.03643 0.08852 39 15 H 1S 0.15699 0.17644 0.08391 0.07625 -0.19596 40 16 H 1S 0.16219 0.12232 0.18650 0.08050 -0.14874 41 17 S 1S 0.03619 -0.02965 -0.05038 0.48305 0.18343 42 1PX 0.03572 -0.03718 -0.00152 0.07596 0.00605 43 1PY 0.00528 -0.05085 0.02053 0.04413 0.00632 44 1PZ 0.02394 -0.05015 0.04849 0.00852 -0.00184 45 1D 0 0.00806 -0.00297 0.00463 0.00742 0.00293 46 1D+1 0.00347 -0.00692 0.00344 0.00859 -0.00189 47 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 49 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00176 50 18 O 1S -0.07646 0.00483 0.03285 -0.46373 -0.18800 51 1PX 0.00414 -0.01110 -0.01145 0.22391 0.10927 52 1PY 0.00241 -0.01338 0.00991 -0.00804 -0.01131 53 1PZ 0.01258 -0.01123 0.02394 -0.05707 -0.02903 54 19 O 1S -0.03823 0.04950 0.10097 -0.46684 -0.17062 55 1PX -0.03846 -0.07464 0.06042 -0.15650 -0.00897 56 1PY 0.04797 0.00618 -0.09037 0.24147 0.09267 57 1PZ -0.03251 -0.03577 0.01855 0.06522 0.03341 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54763 1 1 C 1S -0.03604 0.01087 -0.17098 -0.06864 0.00835 2 1PX 0.21685 -0.13287 0.10667 -0.15200 0.15644 3 1PY 0.05249 0.25676 0.10017 -0.18460 -0.02357 4 1PZ -0.29298 0.01499 -0.11514 -0.09942 -0.09067 5 2 C 1S -0.02101 0.01767 0.19870 -0.00601 0.02197 6 1PX 0.04022 -0.23086 -0.13737 -0.13689 0.08559 7 1PY -0.28385 -0.08679 0.15143 0.12900 -0.05509 8 1PZ -0.06874 0.11497 0.11194 -0.24829 0.05037 9 3 C 1S -0.01957 0.09423 -0.12944 -0.10200 -0.04282 10 1PX -0.13304 -0.20467 -0.04229 -0.13312 -0.05152 11 1PY 0.20441 -0.23605 0.06863 0.13833 -0.00179 12 1PZ 0.13765 -0.01698 0.23045 -0.21485 -0.02400 13 4 C 1S -0.05227 -0.06455 0.17653 0.04277 0.02842 14 1PX 0.12420 0.04553 0.05900 -0.27183 0.00267 15 1PY 0.30004 -0.15706 -0.19114 -0.01458 0.09610 16 1PZ -0.18103 -0.22284 -0.01392 0.05133 0.02307 17 5 H 1S -0.25733 0.07058 -0.19350 -0.01346 -0.12136 18 6 H 1S -0.25814 -0.00497 0.17980 0.10774 -0.03735 19 7 C 1S -0.09973 0.02627 -0.20388 -0.05271 -0.00964 20 1PX -0.05173 0.22610 -0.00383 -0.13463 0.01245 21 1PY -0.13609 -0.09898 -0.15461 -0.00283 -0.00236 22 1PZ 0.01244 -0.17694 0.01705 -0.14169 0.10037 23 8 C 1S -0.10337 -0.06986 0.18697 0.04989 0.00993 24 1PX -0.12875 0.01825 0.19207 -0.06243 0.10237 25 1PY 0.02657 0.31614 0.04829 0.01709 0.00389 26 1PZ 0.08538 0.01130 -0.01168 -0.18027 -0.00397 27 9 H 1S -0.18363 0.15486 -0.20186 -0.06587 -0.01287 28 10 H 1S -0.18852 0.03502 0.24724 0.05795 -0.03005 29 11 C 1S 0.09136 -0.04692 0.03385 0.00579 -0.00102 30 1PX 0.17101 0.19049 0.18134 -0.03865 -0.00447 31 1PY 0.19101 -0.22795 0.26196 0.11626 0.03596 32 1PZ -0.06954 -0.16649 -0.04593 -0.06557 0.06934 33 12 H 1S 0.09570 -0.22941 0.12376 0.06452 0.03872 34 13 H 1S 0.18205 0.12996 0.15266 0.01085 -0.02452 35 14 C 1S 0.08661 -0.01818 -0.04831 0.00248 0.00424 36 1PX 0.24744 0.10951 -0.25779 -0.10760 -0.07004 37 1PY 0.03868 0.31740 0.16776 0.01312 0.04036 38 1PZ -0.11410 -0.00915 0.20686 -0.04940 0.07087 39 15 H 1S 0.18337 0.20041 -0.06818 -0.03351 -0.01873 40 16 H 1S 0.09852 -0.15643 -0.23346 -0.02036 -0.05793 41 17 S 1S -0.04482 0.02684 -0.06436 0.04707 0.02761 42 1PX 0.04501 -0.01621 0.01321 0.13921 -0.32971 43 1PY -0.02534 0.01393 -0.03429 0.16472 0.18621 44 1PZ 0.08929 0.11878 -0.03170 0.37492 -0.03892 45 1D 0 -0.00047 0.00586 0.00422 0.01050 -0.00124 46 1D+1 0.00697 0.00233 -0.00041 -0.00454 -0.00198 47 1D-1 -0.01288 -0.01428 0.01517 -0.03003 -0.01070 48 1D+2 0.00107 0.00134 -0.01897 0.02439 0.05890 49 1D-2 -0.00368 0.00880 -0.00337 -0.00578 0.03262 50 18 O 1S 0.05704 -0.07674 0.07427 -0.02911 -0.33214 51 1PX -0.03923 0.09263 -0.09423 0.14361 0.45360 52 1PY -0.01046 -0.00731 -0.00003 0.10520 0.06824 53 1PZ 0.05969 0.04836 0.02203 0.25003 -0.28060 54 19 O 1S -0.02228 0.02097 0.01660 0.08214 0.25922 55 1PX 0.04840 0.04878 -0.10760 0.35968 0.10640 56 1PY 0.00072 -0.11713 0.04658 -0.12873 -0.44965 57 1PZ 0.12380 0.10712 -0.06729 0.28544 -0.21341 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 1 1 C 1S 0.01959 -0.02959 0.03578 0.06213 0.00076 2 1PX 0.05707 -0.10392 0.16382 -0.04344 -0.13682 3 1PY 0.02881 -0.10244 0.04077 -0.09806 0.33613 4 1PZ -0.18681 0.13974 -0.23063 0.07254 0.11153 5 2 C 1S -0.03436 -0.06154 0.02827 -0.07224 -0.08707 6 1PX -0.07743 -0.21597 -0.10968 0.07341 -0.03755 7 1PY -0.09732 0.37095 -0.15692 0.03651 -0.28049 8 1PZ 0.03847 0.14263 0.00404 -0.05823 0.05398 9 3 C 1S -0.02772 0.05373 -0.02171 0.08925 -0.05843 10 1PX -0.11917 -0.07943 -0.02060 -0.07233 -0.14878 11 1PY -0.04981 0.35232 -0.11315 -0.08447 0.02912 12 1PZ 0.06483 0.27588 -0.00846 -0.00064 0.21462 13 4 C 1S 0.00163 0.04563 0.04402 -0.04624 -0.00803 14 1PX 0.01801 0.18594 0.02104 0.06428 0.13067 15 1PY 0.16137 0.18988 0.10873 0.18229 -0.31305 16 1PZ -0.15019 -0.16346 -0.00469 -0.10081 -0.19551 17 5 H 1S -0.11864 0.11307 -0.19421 0.09811 0.13395 18 6 H 1S -0.13701 -0.17906 -0.05159 -0.18177 0.11094 19 7 C 1S -0.01061 -0.04800 -0.03311 -0.04108 0.04610 20 1PX 0.12805 0.17915 0.06593 -0.10304 0.08190 21 1PY 0.27214 0.16221 0.21244 0.05926 -0.08447 22 1PZ 0.01748 -0.09129 -0.10248 0.04499 -0.01961 23 8 C 1S -0.02461 0.02876 -0.07791 -0.00654 0.04391 24 1PX 0.28656 -0.10857 0.15760 0.12180 0.02607 25 1PY -0.06494 -0.10040 -0.03867 0.05876 0.11788 26 1PZ -0.11776 0.08713 -0.18276 -0.08092 0.07479 27 9 H 1S -0.02994 -0.30708 0.05812 0.08033 -0.16103 28 10 H 1S -0.05109 0.28634 -0.05467 -0.04176 -0.19689 29 11 C 1S 0.00806 -0.01150 0.02048 -0.03596 0.02599 30 1PX -0.20074 -0.08114 -0.00460 -0.29586 -0.23051 31 1PY -0.20164 -0.20159 -0.24711 0.21335 0.16071 32 1PZ 0.11676 0.00770 -0.10495 0.20577 0.20216 33 12 H 1S -0.04633 -0.10204 -0.17297 0.23807 0.22670 34 13 H 1S -0.18193 -0.07463 0.01981 -0.23975 -0.20811 35 14 C 1S 0.00956 0.01146 -0.00636 0.03471 0.03105 36 1PX -0.26273 0.11228 -0.19391 -0.02281 -0.02247 37 1PY -0.07594 -0.02653 -0.07418 0.50517 -0.22501 38 1PZ 0.14357 -0.03231 0.02706 0.10707 0.00598 39 15 H 1S -0.18070 0.04713 -0.13334 0.25355 -0.13949 40 16 H 1S -0.05182 0.04940 -0.01127 -0.33563 0.15498 41 17 S 1S -0.08383 0.00282 0.10272 0.04552 0.01760 42 1PX -0.05153 -0.02273 0.18422 0.07603 0.04469 43 1PY -0.26131 0.09142 0.29530 0.06945 0.12616 44 1PZ 0.22075 -0.02558 -0.15118 -0.07986 0.05248 45 1D 0 0.00458 -0.00826 0.00582 -0.00754 0.00092 46 1D+1 0.00502 -0.01032 -0.00524 0.00599 -0.02156 47 1D-1 -0.02487 0.00603 0.03029 0.00416 0.00906 48 1D+2 -0.04148 0.01005 0.01764 0.00297 0.00733 49 1D-2 0.03843 -0.02296 -0.06942 -0.02536 -0.04157 50 18 O 1S -0.02656 -0.03047 0.11475 0.05546 -0.00251 51 1PX 0.01992 0.06212 -0.13243 -0.08932 0.07643 52 1PY -0.26602 0.11150 0.40082 0.11177 0.21148 53 1PZ 0.18397 -0.03840 -0.05290 -0.04792 0.08930 54 19 O 1S -0.06370 0.05259 0.02830 -0.03299 0.05503 55 1PX -0.22422 0.07816 0.23848 0.07244 0.09807 56 1PY -0.13521 0.00688 0.23937 0.11093 0.02665 57 1PZ 0.27252 -0.00746 -0.20867 0.00298 -0.00493 21 22 23 24 25 O O O O O Eigenvalues -- -0.47358 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S 0.00332 -0.02448 -0.01578 -0.00670 0.00552 2 1PX 0.09078 0.17835 0.05469 0.09651 0.15388 3 1PY -0.05897 0.15360 0.09932 -0.12723 -0.08289 4 1PZ 0.11427 -0.17857 0.17030 -0.11649 0.10200 5 2 C 1S -0.02550 -0.01041 0.01148 -0.02921 -0.02886 6 1PX 0.11619 -0.19271 0.28648 -0.12610 0.08769 7 1PY 0.00856 -0.15027 -0.05500 0.13185 0.13110 8 1PZ -0.01420 0.23242 0.11793 0.18626 0.19446 9 3 C 1S 0.01860 0.00832 -0.01039 -0.01936 -0.02811 10 1PX 0.22929 0.22334 -0.09536 -0.02513 -0.14667 11 1PY -0.07379 0.19445 0.17710 -0.14012 -0.15672 12 1PZ 0.09940 -0.14955 -0.05789 -0.18022 -0.01829 13 4 C 1S -0.01659 0.03308 -0.01372 -0.00817 0.02314 14 1PX 0.16423 -0.11151 -0.03265 -0.17027 0.08434 15 1PY 0.01766 -0.17157 -0.15087 0.14037 0.12213 16 1PZ 0.17271 0.23348 -0.01230 0.07353 0.00270 17 5 H 1S 0.02465 -0.22904 0.06630 -0.13645 -0.01963 18 6 H 1S -0.02143 0.23326 0.10510 -0.03247 -0.09920 19 7 C 1S -0.00349 -0.06103 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1.12405 15 1PY 1.06629 16 1PZ 1.05877 17 5 H 1S 0.85343 18 6 H 1S 0.82742 19 7 C 1S 1.08530 20 1PX 0.93229 21 1PY 0.94338 22 1PZ 0.93960 23 8 C 1S 1.10002 24 1PX 0.96570 25 1PY 0.96929 26 1PZ 0.97307 27 9 H 1S 0.85486 28 10 H 1S 0.82859 29 11 C 1S 1.12079 30 1PX 1.11311 31 1PY 1.06568 32 1PZ 1.10117 33 12 H 1S 0.83867 34 13 H 1S 0.83810 35 14 C 1S 1.12360 36 1PX 1.03872 37 1PY 1.14753 38 1PZ 1.01773 39 15 H 1S 0.83967 40 16 H 1S 0.84181 41 17 S 1S 1.87619 42 1PX 0.78379 43 1PY 0.86207 44 1PZ 0.82471 45 1D 0 0.05996 46 1D+1 0.09232 47 1D-1 0.03758 48 1D+2 0.10778 49 1D-2 0.16573 50 18 O 1S 1.87576 51 1PX 1.44267 52 1PY 1.66682 53 1PZ 1.64346 54 19 O 1S 1.88901 55 1PX 1.56525 56 1PY 1.57737 57 1PZ 1.59255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996868 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349644 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353757 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853429 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827416 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.900582 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.008079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854863 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828589 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400754 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838675 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838104 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327575 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841806 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810129 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628717 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624170 Mulliken charges: 1 1 C 0.003132 2 C -0.349644 3 C 0.122828 4 C -0.353757 5 H 0.146571 6 H 0.172584 7 C 0.099418 8 C -0.008079 9 H 0.145137 10 H 0.171411 11 C -0.400754 12 H 0.161325 13 H 0.161896 14 C -0.327575 15 H 0.160329 16 H 0.158194 17 S 1.189871 18 O -0.628717 19 O -0.624170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149703 2 C -0.178234 3 C 0.267965 4 C -0.181172 7 C 0.099418 8 C -0.008079 11 C -0.077533 14 C -0.009053 17 S 1.189871 18 O -0.628717 19 O -0.624170 APT charges: 1 1 C 0.003132 2 C -0.349644 3 C 0.122828 4 C -0.353757 5 H 0.146571 6 H 0.172584 7 C 0.099418 8 C -0.008079 9 H 0.145137 10 H 0.171411 11 C -0.400754 12 H 0.161325 13 H 0.161896 14 C -0.327575 15 H 0.160329 16 H 0.158194 17 S 1.189871 18 O -0.628717 19 O -0.624170 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149703 2 C -0.178234 3 C 0.267965 4 C -0.181172 7 C 0.099418 8 C -0.008079 11 C -0.077533 14 C -0.009053 17 S 1.189871 18 O -0.628717 19 O -0.624170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3394 Z= 0.0819 Tot= 2.4977 N-N= 3.477635319473D+02 E-N=-6.237547987864D+02 KE=-3.449006650885D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170732 -0.928033 2 O -1.109351 -1.039660 3 O -1.070081 -0.910533 4 O -1.018434 -1.022802 5 O -0.994988 -1.003378 6 O -0.902396 -0.909152 7 O -0.850858 -0.862411 8 O -0.774922 -0.775794 9 O -0.749828 -0.639438 10 O -0.719565 -0.713603 11 O -0.636354 -0.628316 12 O -0.612125 -0.580063 13 O -0.603501 -0.608334 14 O -0.586160 -0.493920 15 O -0.547634 -0.401874 16 O -0.543857 -0.468384 17 O -0.528227 -0.520680 18 O -0.521175 -0.435063 19 O -0.514936 -0.520546 20 O -0.494123 -0.478176 21 O -0.473584 -0.384969 22 O -0.457187 -0.441314 23 O -0.444288 -0.383684 24 O -0.437599 -0.394322 25 O -0.426623 -0.333347 26 O -0.405891 -0.387248 27 O -0.375558 -0.363652 28 O -0.350533 -0.278907 29 O -0.314146 -0.337429 30 V -0.032869 -0.297195 31 V -0.015020 -0.161503 32 V 0.014983 -0.156388 33 V 0.024355 -0.268659 34 V 0.047540 -0.207659 35 V 0.079100 -0.202463 36 V 0.097061 -0.080010 37 V 0.130778 -0.220406 38 V 0.134647 -0.223529 39 V 0.148240 -0.239208 40 V 0.163237 -0.183416 41 V 0.169326 -0.213330 42 V 0.184614 -0.243101 43 V 0.193206 -0.210261 44 V 0.202719 -0.185516 45 V 0.207497 -0.241318 46 V 0.209040 -0.240927 47 V 0.211129 -0.227796 48 V 0.215967 -0.239440 49 V 0.219396 -0.240662 50 V 0.221911 -0.234879 51 V 0.226225 -0.247097 52 V 0.233676 -0.249049 53 V 0.269959 -0.070484 54 V 0.280091 -0.125985 55 V 0.285778 -0.105898 56 V 0.291383 -0.109248 57 V 0.322451 -0.042686 Total kinetic energy from orbitals=-3.449006650885D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.247 -15.571 98.092 -20.924 3.372 65.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005659 0.000011963 -0.000002773 2 6 0.000002480 -0.000013213 0.000006949 3 6 0.000000750 0.000001214 0.000016368 4 6 0.000012331 -0.000006108 -0.000015214 5 1 -0.000000597 -0.000000344 -0.000000596 6 1 -0.000000420 0.000000616 -0.000000914 7 6 0.000000366 -0.000000439 0.000000609 8 6 -0.000011101 -0.000002026 -0.000001278 9 1 -0.000002797 0.000002035 -0.000001939 10 1 -0.000002246 -0.000001895 0.000000639 11 6 -0.000001058 -0.000000147 -0.000001627 12 1 -0.000000111 0.000000291 0.000000157 13 1 0.000000223 0.000000001 -0.000000098 14 6 0.000001462 -0.000000378 0.000000611 15 1 0.000000028 -0.000000329 0.000000600 16 1 -0.000000106 -0.000000051 -0.000000208 17 16 -0.000008504 0.000007022 -0.000019152 18 8 0.000001896 0.000001116 -0.000000742 19 8 0.000001743 0.000000673 0.000018610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019152 RMS 0.000006084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519982 -0.376786 1.747001 2 6 0 -0.163480 0.824408 1.132172 3 6 0 0.712955 -1.542297 0.051823 4 6 0 -0.073346 -1.592630 1.206401 5 1 0 -1.244325 -0.381011 2.564207 6 1 0 -0.450882 -2.537509 1.583584 7 6 0 1.103357 0.917485 0.376553 8 6 0 1.611237 -0.372515 -0.163627 9 1 0 0.921496 -2.445971 -0.524725 10 1 0 -0.576440 1.763522 1.505590 11 6 0 1.729451 2.089553 0.194598 12 1 0 1.367091 3.024699 0.593290 13 1 0 2.652660 2.196308 -0.353949 14 6 0 2.782915 -0.513097 -0.797272 15 1 0 3.473661 0.302673 -0.961387 16 1 0 3.137181 -1.453840 -1.194426 17 16 0 -1.341382 0.376746 -0.765370 18 8 0 -2.706078 0.486690 -0.348122 19 8 0 -0.586441 -0.844761 -1.136015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395699 0.000000 3 C 2.398370 2.745285 0.000000 4 C 1.403570 2.419857 1.397804 0.000000 5 H 1.092025 2.161478 3.389928 2.163989 0.000000 6 H 2.167996 3.404242 2.165931 1.085172 2.498331 7 C 2.487669 1.478006 2.511651 2.893779 3.461725 8 C 2.862273 2.502267 1.490543 2.490678 3.949100 9 H 3.394131 3.823331 1.092027 2.171336 4.300738 10 H 2.154620 1.091747 3.834634 3.406813 2.483096 11 C 3.681403 2.462280 3.774120 4.222829 4.534543 12 H 4.057362 2.733920 4.645270 4.875499 4.722591 13 H 4.593524 3.467176 4.231344 4.921570 5.508603 14 C 4.171455 3.767349 2.462712 3.652168 5.247443 15 H 4.873009 4.228948 3.471600 4.568670 5.929304 16 H 4.815275 4.636576 2.727238 4.011323 5.871617 17 S 2.748548 2.277832 2.927598 3.061737 3.416094 18 O 3.148674 2.961440 3.995815 3.697484 3.372134 19 O 2.921507 2.847753 1.893660 2.511869 3.786757 6 7 8 9 10 6 H 0.000000 7 C 3.976125 0.000000 8 C 3.462987 1.487897 0.000000 9 H 2.517294 3.486863 2.214803 0.000000 10 H 4.303571 2.193678 3.483514 4.907731 0.000000 11 C 5.300267 1.341209 2.490798 4.662745 2.672476 12 H 5.934970 2.134685 3.489067 5.601494 2.490014 13 H 5.982895 2.137606 2.778424 4.957504 3.751303 14 C 4.497128 2.499069 1.339441 2.697251 4.665987 15 H 5.472253 2.790416 2.135633 3.776144 4.962195 16 H 4.665391 3.496798 2.135490 2.518349 5.606468 17 S 3.847526 2.751934 3.105068 3.625777 2.768672 18 O 4.238299 3.901607 4.405846 4.668081 3.098694 19 O 3.206243 2.872072 2.449152 2.282854 3.712320 11 12 13 14 15 11 C 0.000000 12 H 1.079240 0.000000 13 H 1.079174 1.798939 0.000000 14 C 2.977815 4.056381 2.748523 0.000000 15 H 2.751638 3.776783 2.151483 1.081455 0.000000 16 H 4.057921 5.136775 3.776870 1.080848 1.803570 17 S 3.644895 4.024108 4.408225 4.219321 4.819601 18 O 4.747382 4.890650 5.624847 5.597353 6.212821 19 O 3.967882 4.666852 4.511265 3.402545 4.222740 16 17 18 19 16 H 0.000000 17 S 4.857228 0.000000 18 O 6.214947 1.431286 0.000000 19 O 3.773559 1.483035 2.624195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651301 0.9463283 0.8609337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1007339554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.098283 0.005088 0.033909 Rot= 1.000000 -0.000015 -0.000027 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604171471002E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069330 -0.001348359 0.000054807 2 6 -0.001956916 0.000151868 -0.003527083 3 6 -0.003626406 0.002008904 -0.004325056 4 6 -0.000982319 0.000627558 0.000815563 5 1 0.000228825 0.000058653 0.000106220 6 1 0.000271913 0.000022882 0.000086504 7 6 -0.000045655 0.000188435 -0.000074564 8 6 0.000034362 0.000195219 -0.000288318 9 1 -0.000141816 0.000025307 -0.000136610 10 1 -0.000059791 -0.000045808 -0.000073814 11 6 0.000089049 0.000054913 0.000176356 12 1 -0.000006849 0.000009508 -0.000002803 13 1 0.000034181 0.000001507 0.000058943 14 6 0.000006066 -0.000190399 0.000230867 15 1 0.000044213 -0.000052816 0.000098467 16 1 -0.000027494 -0.000006644 -0.000016068 17 16 0.001907551 0.001760405 0.003102785 18 8 0.000209763 -0.000489747 0.000273265 19 8 0.004090653 -0.002971386 0.003440538 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325056 RMS 0.001393442 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005716 at pt 43 Maximum DWI gradient std dev = 0.037792403 at pt 39 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520051 -0.382106 1.746889 2 6 0 -0.173389 0.823991 1.115345 3 6 0 0.694473 -1.532665 0.031709 4 6 0 -0.077335 -1.589637 1.209183 5 1 0 -1.233488 -0.377784 2.573433 6 1 0 -0.436470 -2.539607 1.590319 7 6 0 1.103261 0.918274 0.376321 8 6 0 1.611263 -0.371235 -0.164874 9 1 0 0.910636 -2.442375 -0.533888 10 1 0 -0.580276 1.761016 1.500666 11 6 0 1.729986 2.089909 0.195341 12 1 0 1.366610 3.025158 0.592777 13 1 0 2.654611 2.196476 -0.350615 14 6 0 2.783223 -0.514025 -0.796333 15 1 0 3.476920 0.300498 -0.955739 16 1 0 3.135753 -1.454403 -1.195921 17 16 0 -1.337509 0.379576 -0.759895 18 8 0 -2.705569 0.484951 -0.347011 19 8 0 -0.571802 -0.854977 -1.123067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404881 0.000000 3 C 2.395975 2.735192 0.000000 4 C 1.394008 2.417361 1.409034 0.000000 5 H 1.091874 2.166586 3.392808 2.160199 0.000000 6 H 2.164789 3.407140 2.173069 1.084751 2.505041 7 C 2.490900 1.478134 2.508578 2.894319 3.459403 8 C 2.863119 2.500501 1.492671 2.494774 3.948541 9 H 3.390209 3.816311 1.092794 2.177508 4.302935 10 H 2.158060 1.091808 3.825069 3.400704 2.480319 11 C 3.685217 2.464101 3.771221 4.222955 4.530675 12 H 4.062131 2.736752 4.641155 4.874553 4.718424 13 H 4.596421 3.468479 4.230226 4.922515 5.504016 14 C 4.170970 3.766477 2.467013 3.655383 5.244793 15 H 4.872979 4.229444 3.475277 4.570801 5.924785 16 H 4.814027 4.635024 2.733688 4.015812 5.870044 17 S 2.744515 2.251490 2.900389 3.056650 3.419868 18 O 3.148443 2.943700 3.971711 3.692326 3.382356 19 O 2.909112 2.826332 1.842884 2.494717 3.785453 6 7 8 9 10 6 H 0.000000 7 C 3.975111 0.000000 8 C 3.460600 1.487881 0.000000 9 H 2.517221 3.487054 2.217357 0.000000 10 H 4.303960 2.192866 3.481861 4.902114 0.000000 11 C 5.298294 1.340995 2.490197 4.663123 2.673828 12 H 5.934037 2.134284 3.488463 5.601001 2.492525 13 H 5.979339 2.137505 2.777808 4.959232 3.752514 14 C 4.490603 2.499774 1.338887 2.700740 4.665312 15 H 5.464726 2.791109 2.134800 3.779832 4.962649 16 H 4.658496 3.497508 2.135505 2.522999 5.605299 17 S 3.854479 2.745640 3.100487 3.615058 2.755343 18 O 4.248530 3.901046 4.404686 4.656296 3.091783 19 O 3.196679 2.863288 2.432675 2.250463 3.705060 11 12 13 14 15 11 C 0.000000 12 H 1.079208 0.000000 13 H 1.079053 1.798792 0.000000 14 C 2.978791 4.057368 2.749913 0.000000 15 H 2.752954 3.778239 2.153393 1.081700 0.000000 16 H 4.058810 5.137682 3.778222 1.080860 1.803818 17 S 3.639676 4.017597 4.405186 4.216667 4.819060 18 O 4.748072 4.890654 5.626799 5.597024 6.215122 19 O 3.963431 4.664441 4.507526 3.388096 4.213700 16 17 18 19 16 H 0.000000 17 S 4.854243 0.000000 18 O 6.213114 1.432887 0.000000 19 O 3.756406 1.497439 2.636405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704460 0.9499119 0.8625243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3865001210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000147 0.000000 0.000104 Rot= 1.000000 -0.000001 -0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468474421535E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179166 -0.002528941 0.000168144 2 6 -0.004551960 -0.000000254 -0.007839996 3 6 -0.008464964 0.004523336 -0.009506416 4 6 -0.001941430 0.001223202 0.001448714 5 1 0.000487986 0.000136941 0.000312308 6 1 0.000606618 -0.000018379 0.000233739 7 6 -0.000001916 0.000369299 -0.000113888 8 6 0.000100107 0.000511471 -0.000549530 9 1 -0.000368595 0.000124071 -0.000307186 10 1 -0.000143265 -0.000107426 -0.000187551 11 6 0.000213697 0.000142383 0.000362305 12 1 -0.000020285 0.000023382 -0.000019699 13 1 0.000080623 0.000003626 0.000124896 14 6 0.000103623 -0.000403341 0.000455474 15 1 0.000115266 -0.000097177 0.000212267 16 1 -0.000059560 -0.000015198 -0.000050898 17 16 0.004493104 0.003897508 0.006855993 18 8 0.000338272 -0.001067117 0.000697353 19 8 0.009191846 -0.006717386 0.007703972 ------------------------------------------------------------------- Cartesian Forces: Max 0.009506416 RMS 0.003117776 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004607 at pt 69 Maximum DWI gradient std dev = 0.012275975 at pt 14 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60633 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520289 -0.387443 1.747133 2 6 0 -0.183201 0.823729 1.098594 3 6 0 0.676121 -1.522924 0.011490 4 6 0 -0.081386 -1.586809 1.212152 5 1 0 -1.222073 -0.374254 2.583107 6 1 0 -0.421339 -2.541760 1.597129 7 6 0 1.103319 0.918990 0.376184 8 6 0 1.611513 -0.370069 -0.165892 9 1 0 0.901356 -2.439212 -0.541648 10 1 0 -0.583781 1.758552 1.496111 11 6 0 1.730474 2.090242 0.196065 12 1 0 1.366073 3.025648 0.592160 13 1 0 2.656481 2.196610 -0.347461 14 6 0 2.783546 -0.514874 -0.795431 15 1 0 3.480005 0.298401 -0.950560 16 1 0 3.134380 -1.454900 -1.197350 17 16 0 -1.333864 0.382759 -0.754448 18 8 0 -2.705193 0.483275 -0.345807 19 8 0 -0.557015 -0.865925 -1.110845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414626 0.000000 3 C 2.394404 2.725254 0.000000 4 C 1.384673 2.415358 1.421087 0.000000 5 H 1.091571 2.172141 3.396438 2.156611 0.000000 6 H 2.161799 3.410537 2.180985 1.084300 2.512251 7 C 2.494468 1.478542 2.505682 2.895064 3.456940 8 C 2.864359 2.499016 1.495158 2.499074 3.947939 9 H 3.386643 3.809651 1.093744 2.183618 4.305472 10 H 2.161559 1.091961 3.815696 3.394771 2.477466 11 C 3.689264 2.465921 3.768381 4.223265 4.526504 12 H 4.067126 2.739557 4.637103 4.873837 4.713990 13 H 4.599622 3.469824 4.229138 4.923674 5.499159 14 C 4.170875 3.765737 2.471543 3.658862 5.242067 15 H 4.873426 4.230140 3.479156 4.573275 5.920202 16 H 4.813112 4.633557 2.740247 4.020478 5.868417 17 S 2.740989 2.225364 2.873731 3.052116 3.424155 18 O 3.148388 2.926200 3.947883 3.687390 3.393161 19 O 2.897987 2.806473 1.792180 2.478348 3.785409 6 7 8 9 10 6 H 0.000000 7 C 3.973925 0.000000 8 C 3.457886 1.487878 0.000000 9 H 2.516825 3.487223 2.219655 0.000000 10 H 4.304564 2.192124 3.480316 4.896868 0.000000 11 C 5.296104 1.340745 2.489638 4.663433 2.675054 12 H 5.933029 2.133939 3.487948 5.600552 2.494913 13 H 5.975497 2.137356 2.777187 4.960748 3.753659 14 C 4.483737 2.500362 1.338263 2.703724 4.664603 15 H 5.456896 2.791776 2.133967 3.783010 4.963123 16 H 4.651184 3.498081 2.135388 2.526897 5.604081 17 S 3.862050 2.739659 3.096514 3.606246 2.742343 18 O 4.259322 3.900753 4.403921 4.646125 3.085350 19 O 3.187468 2.855500 2.416883 2.219473 3.699300 11 12 13 14 15 11 C 0.000000 12 H 1.079196 0.000000 13 H 1.078992 1.798707 0.000000 14 C 2.979706 4.058316 2.751176 0.000000 15 H 2.754324 3.779758 2.155254 1.081913 0.000000 16 H 4.059629 5.138538 3.779448 1.080867 1.804003 17 S 3.634438 4.010970 4.402107 4.214319 4.818600 18 O 4.748801 4.890670 5.628771 5.596848 6.217441 19 O 3.959740 4.662922 4.504269 3.373732 4.204625 16 17 18 19 16 H 0.000000 17 S 4.851634 0.000000 18 O 6.211461 1.434445 0.000000 19 O 3.739086 1.513184 2.649583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752757 0.9532688 0.8639502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6497437461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223497979761E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345985 -0.003657773 0.000417025 2 6 -0.007309486 -0.000204136 -0.012366484 3 6 -0.013582571 0.007235835 -0.014903088 4 6 -0.002884340 0.001751703 0.002074269 5 1 0.000786230 0.000235895 0.000560900 6 1 0.000997426 -0.000071386 0.000394023 7 6 0.000107192 0.000519997 -0.000128799 8 6 0.000248932 0.000800034 -0.000717629 9 1 -0.000532822 0.000200610 -0.000427544 10 1 -0.000225496 -0.000165770 -0.000292046 11 6 0.000322619 0.000227762 0.000563437 12 1 -0.000037528 0.000038952 -0.000041813 13 1 0.000126275 0.000004056 0.000194021 14 6 0.000230618 -0.000602906 0.000688020 15 1 0.000182951 -0.000146028 0.000318455 16 1 -0.000091518 -0.000022536 -0.000084753 17 16 0.007029258 0.006679174 0.010804505 18 8 0.000377168 -0.001668501 0.001220768 19 8 0.014601077 -0.011154982 0.011726733 ------------------------------------------------------------------- Cartesian Forces: Max 0.014903088 RMS 0.004939902 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002558 at pt 17 Maximum DWI gradient std dev = 0.006573520 at pt 12 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90951 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520674 -0.392463 1.747670 2 6 0 -0.193109 0.823421 1.081854 3 6 0 0.657759 -1.513110 -0.008631 4 6 0 -0.085278 -1.584268 1.214994 5 1 0 -1.209909 -0.370377 2.593264 6 1 0 -0.405330 -2.543938 1.603968 7 6 0 1.103481 0.919645 0.376034 8 6 0 1.611879 -0.368984 -0.166774 9 1 0 0.893237 -2.436218 -0.548338 10 1 0 -0.587404 1.756084 1.491410 11 6 0 1.730908 2.090562 0.196829 12 1 0 1.365432 3.026208 0.591396 13 1 0 2.658404 2.196667 -0.344236 14 6 0 2.783889 -0.515688 -0.794507 15 1 0 3.483067 0.296233 -0.945546 16 1 0 3.132955 -1.455361 -1.198765 17 16 0 -1.330297 0.386270 -0.748970 18 8 0 -2.704878 0.481575 -0.344514 19 8 0 -0.542239 -0.877463 -1.099199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424424 0.000000 3 C 2.393563 2.715237 0.000000 4 C 1.376121 2.413777 1.433327 0.000000 5 H 1.091129 2.177934 3.400571 2.153591 0.000000 6 H 2.159351 3.414198 2.189347 1.083836 2.520004 7 C 2.498177 1.479387 2.502985 2.895959 3.454278 8 C 2.865908 2.497775 1.498125 2.503306 3.947189 9 H 3.383449 3.803015 1.094925 2.189212 4.308200 10 H 2.164804 1.092275 3.806335 3.389172 2.474557 11 C 3.693256 2.467946 3.765676 4.223691 4.521893 12 H 4.072061 2.742603 4.633168 4.873389 4.709208 13 H 4.602847 3.471407 4.228198 4.924882 5.493857 14 C 4.171089 3.765164 2.476465 3.662250 5.239134 15 H 4.874182 4.231140 3.483375 4.575730 5.915367 16 H 4.812508 4.632145 2.747062 4.024907 5.866612 17 S 2.737722 2.199140 2.847475 3.047990 3.428926 18 O 3.148321 2.908671 3.924145 3.682672 3.404599 19 O 2.887966 2.787811 1.741661 2.462494 3.786450 6 7 8 9 10 6 H 0.000000 7 C 3.972498 0.000000 8 C 3.454719 1.487842 0.000000 9 H 2.516009 3.487189 2.221598 0.000000 10 H 4.305346 2.191526 3.478841 4.891653 0.000000 11 C 5.293594 1.340457 2.489124 4.663551 2.676263 12 H 5.931899 2.133684 3.487533 5.600006 2.497360 13 H 5.971206 2.137138 2.776557 4.961965 3.754861 14 C 4.476338 2.500823 1.337602 2.706216 4.663902 15 H 5.448507 2.792427 2.133154 3.785669 4.963734 16 H 4.643251 3.498487 2.135156 2.530114 5.602811 17 S 3.870142 2.733752 3.092856 3.598721 2.729026 18 O 4.270624 3.900602 4.403343 4.636970 3.078747 19 O 3.178521 2.848561 2.401706 2.189465 3.694437 11 12 13 14 15 11 C 0.000000 12 H 1.079208 0.000000 13 H 1.079009 1.798701 0.000000 14 C 2.980613 4.059283 2.752337 0.000000 15 H 2.755848 3.781446 2.157149 1.082071 0.000000 16 H 4.060417 5.139385 3.780572 1.080859 1.804101 17 S 3.629067 4.004099 4.398987 4.212141 4.818218 18 O 4.749535 4.890655 5.630838 5.596748 6.219828 19 O 3.956773 4.662185 4.501595 3.359590 4.195743 16 17 18 19 16 H 0.000000 17 S 4.849179 0.000000 18 O 6.209811 1.436015 0.000000 19 O 3.721684 1.529940 2.663370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797647 0.9564842 0.8652558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8996948492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 -0.000045 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126167171987E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000555545 -0.004369925 0.000753867 2 6 -0.009853138 -0.000450861 -0.016372357 3 6 -0.018001013 0.009584437 -0.019431941 4 6 -0.003554511 0.002036122 0.002452397 5 1 0.001087928 0.000342792 0.000802958 6 1 0.001387578 -0.000114129 0.000529142 7 6 0.000206441 0.000622559 -0.000213385 8 6 0.000374487 0.001016198 -0.000835478 9 1 -0.000628556 0.000261973 -0.000493829 10 1 -0.000321360 -0.000215802 -0.000415897 11 6 0.000385075 0.000304961 0.000800416 12 1 -0.000059544 0.000055748 -0.000069571 13 1 0.000173208 -0.000001013 0.000274135 14 6 0.000350851 -0.000789467 0.000941050 15 1 0.000249124 -0.000198455 0.000417993 16 1 -0.000126538 -0.000030514 -0.000115053 17 16 0.009315945 0.009628691 0.014462093 18 8 0.000435377 -0.002290635 0.001739804 19 8 0.019134191 -0.015392681 0.014773655 ------------------------------------------------------------------- Cartesian Forces: Max 0.019431941 RMS 0.006529975 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006726 at pt 27 Maximum DWI gradient std dev = 0.005464975 at pt 25 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21271 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521180 -0.396958 1.748425 2 6 0 -0.203303 0.822937 1.064978 3 6 0 0.639370 -1.503291 -0.028469 4 6 0 -0.088877 -1.582060 1.217503 5 1 0 -1.196799 -0.366063 2.603949 6 1 0 -0.388256 -2.546086 1.610788 7 6 0 1.103676 0.920252 0.375775 8 6 0 1.612259 -0.367953 -0.167595 9 1 0 0.886005 -2.433235 -0.554197 10 1 0 -0.591534 1.753596 1.486056 11 6 0 1.731283 2.090880 0.197695 12 1 0 1.364634 3.026864 0.590450 13 1 0 2.660512 2.196612 -0.340652 14 6 0 2.784255 -0.516516 -0.793503 15 1 0 3.486259 0.293859 -0.940406 16 1 0 3.131383 -1.455825 -1.200211 17 16 0 -1.326668 0.390120 -0.743350 18 8 0 -2.704547 0.479753 -0.343128 19 8 0 -0.527658 -0.889498 -1.088110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433977 0.000000 3 C 2.393366 2.705006 0.000000 4 C 1.368660 2.412543 1.445335 0.000000 5 H 1.090566 2.183846 3.405059 2.151364 0.000000 6 H 2.157629 3.417957 2.197863 1.083351 2.528361 7 C 2.501873 1.480766 2.500510 2.896938 3.451312 8 C 2.867671 2.496742 1.501619 2.507272 3.946170 9 H 3.380631 3.796179 1.096365 2.194041 4.311050 10 H 2.167641 1.092775 3.796870 3.383989 2.471636 11 C 3.696984 2.470321 3.763176 4.224154 4.516668 12 H 4.076734 2.746070 4.629403 4.873199 4.703942 13 H 4.605868 3.473358 4.227500 4.925987 5.487880 14 C 4.171522 3.764783 2.481840 3.665299 5.235848 15 H 4.875101 4.232536 3.488001 4.577907 5.910074 16 H 4.812159 4.630763 2.754154 4.028815 5.864501 17 S 2.734455 2.172401 2.821589 3.044103 3.434107 18 O 3.148063 2.890805 3.900417 3.678092 3.416719 19 O 2.878988 2.770095 1.691608 2.447044 3.788540 6 7 8 9 10 6 H 0.000000 7 C 3.970720 0.000000 8 C 3.450938 1.487742 0.000000 9 H 2.514684 3.486847 2.223128 0.000000 10 H 4.306291 2.191101 3.477388 4.886237 0.000000 11 C 5.290627 1.340139 2.488667 4.663417 2.677520 12 H 5.930556 2.133542 3.487224 5.599285 2.499983 13 H 5.966263 2.136844 2.775928 4.962858 3.756185 14 C 4.468176 2.501171 1.336939 2.708216 4.663233 15 H 5.439278 2.793099 2.132395 3.787812 4.964569 16 H 4.634463 3.498723 2.134830 2.532664 5.601475 17 S 3.878645 2.727647 3.089249 3.592080 2.714727 18 O 4.282369 3.900439 4.402752 4.628403 3.071386 19 O 3.169822 2.842430 2.387175 2.160240 3.690035 11 12 13 14 15 11 C 0.000000 12 H 1.079237 0.000000 13 H 1.079103 1.798769 0.000000 14 C 2.981567 4.060319 2.753443 0.000000 15 H 2.757626 3.783402 2.159175 1.082172 0.000000 16 H 4.061224 5.140269 3.781647 1.080838 1.804114 17 S 3.623426 3.996818 4.395815 4.210011 4.817921 18 O 4.750242 4.890560 5.633069 5.596636 6.222328 19 O 3.954588 4.662213 4.499689 3.345845 4.187324 16 17 18 19 16 H 0.000000 17 S 4.846695 0.000000 18 O 6.207989 1.437623 0.000000 19 O 3.704305 1.547481 2.677441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840339 0.9596351 0.8664771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1432498258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557034617145E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-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 -0.000742271 -0.004453261 0.001050296 2 6 -0.011898694 -0.000790215 -0.019332212 3 6 -0.020896445 0.011084954 -0.022153875 4 6 -0.003770881 0.002043720 0.002419405 5 1 0.001357532 0.000444689 0.000996475 6 1 0.001722283 -0.000133215 0.000615540 7 6 0.000220507 0.000671244 -0.000412653 8 6 0.000390131 0.001143320 -0.000931167 9 1 -0.000656933 0.000305893 -0.000508924 10 1 -0.000437311 -0.000251188 -0.000567955 11 6 0.000387211 0.000364593 0.001078551 12 1 -0.000086253 0.000072142 -0.000100752 13 1 0.000221504 -0.000012648 0.000369435 14 6 0.000444889 -0.000967611 0.001213495 15 1 0.000311484 -0.000253180 0.000511833 16 1 -0.000164078 -0.000040028 -0.000139823 17 16 0.011254472 0.012274177 0.017431195 18 8 0.000584508 -0.002929122 0.002176182 19 8 0.021758346 -0.018574266 0.016284952 ------------------------------------------------------------------- Cartesian Forces: Max 0.022153875 RMS 0.007615706 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009395 at pt 28 Maximum DWI gradient std dev = 0.004711049 at pt 25 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51591 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521770 -0.400824 1.749310 2 6 0 -0.214004 0.822175 1.047709 3 6 0 0.621075 -1.493580 -0.047817 4 6 0 -0.092102 -1.580158 1.219567 5 1 0 -1.182465 -0.361193 2.615222 6 1 0 -0.369865 -2.548126 1.617590 7 6 0 1.103814 0.920825 0.375315 8 6 0 1.612562 -0.366955 -0.168417 9 1 0 0.879508 -2.430203 -0.559387 10 1 0 -0.596544 1.751066 1.479547 11 6 0 1.731593 2.091204 0.198735 12 1 0 1.363614 3.027632 0.589284 13 1 0 2.662937 2.196413 -0.336379 14 6 0 2.784646 -0.517413 -0.792353 15 1 0 3.489733 0.291139 -0.934839 16 1 0 3.129573 -1.456343 -1.201724 17 16 0 -1.322830 0.394365 -0.737454 18 8 0 -2.704110 0.477691 -0.341632 19 8 0 -0.513538 -0.901953 -1.077666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443152 0.000000 3 C 2.393715 2.694485 0.000000 4 C 1.362376 2.411554 1.456839 0.000000 5 H 1.089905 2.189834 3.409814 2.150028 0.000000 6 H 2.156695 3.421693 2.206266 1.082838 2.537374 7 C 2.505422 1.482730 2.498285 2.897911 3.447873 8 C 2.869529 2.495864 1.505614 2.510825 3.944725 9 H 3.378171 3.788995 1.098069 2.198018 4.314010 10 H 2.170021 1.093463 3.787237 3.379216 2.468744 11 C 3.700287 2.473164 3.760946 4.224554 4.510587 12 H 4.081010 2.750104 4.625864 4.873202 4.697987 13 H 4.608481 3.475776 4.227117 4.926835 5.480914 14 C 4.172053 3.764601 2.487624 3.667823 5.232011 15 H 4.876025 4.234402 3.493026 4.579602 5.904058 16 H 4.811967 4.629373 2.761422 4.032019 5.861920 17 S 2.730937 2.144604 2.796194 3.040290 3.439623 18 O 3.147449 2.872206 3.876738 3.673509 3.429594 19 O 2.871061 2.753099 1.642546 2.432046 3.791742 6 7 8 9 10 6 H 0.000000 7 C 3.968451 0.000000 8 C 3.446353 1.487564 0.000000 9 H 2.512782 3.486168 2.224233 0.000000 10 H 4.307377 2.190855 3.475910 4.880471 0.000000 11 C 5.287028 1.339804 2.488276 4.663037 2.678879 12 H 5.928866 2.133522 3.487021 5.598372 2.502880 13 H 5.960415 2.136469 2.775312 4.963459 3.757677 14 C 4.458986 2.501434 1.336306 2.709720 4.662614 15 H 5.428887 2.793853 2.131727 3.789450 4.965713 16 H 4.624564 3.498811 2.134434 2.534520 5.600057 17 S 3.887497 2.721032 3.085440 3.586110 2.698745 18 O 4.294511 3.900085 4.401942 4.620129 3.062681 19 O 3.161477 2.837163 2.373448 2.131839 3.685748 11 12 13 14 15 11 C 0.000000 12 H 1.079276 0.000000 13 H 1.079267 1.798893 0.000000 14 C 2.982626 4.061478 2.754556 0.000000 15 H 2.759760 3.785727 2.161439 1.082223 0.000000 16 H 4.062108 5.141240 3.782750 1.080809 1.804060 17 S 3.617349 3.988898 4.392559 4.207816 4.817715 18 O 4.750882 4.890315 5.635533 5.596412 6.224981 19 O 3.953327 4.663052 4.498819 3.332760 4.179718 16 17 18 19 16 H 0.000000 17 S 4.844023 0.000000 18 O 6.205813 1.439289 0.000000 19 O 3.687139 1.565611 2.691426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881893 0.9627942 0.8676447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3856311121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103249616950E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000837420 -0.003951025 0.001188563 2 6 -0.013266694 -0.001210224 -0.021020171 3 6 -0.021685284 0.011411084 -0.022561955 4 6 -0.003513351 0.001860004 0.002018757 5 1 0.001568053 0.000531272 0.001111405 6 1 0.001960291 -0.000121008 0.000646689 7 6 0.000089069 0.000672190 -0.000724365 8 6 0.000264801 0.001182227 -0.001012181 9 1 -0.000619841 0.000323088 -0.000476391 10 1 -0.000566436 -0.000268164 -0.000738774 11 6 0.000327433 0.000396065 0.001392434 12 1 -0.000116815 0.000085572 -0.000130971 13 1 0.000268917 -0.000029371 0.000479803 14 6 0.000502164 -0.001141495 0.001496189 15 1 0.000365140 -0.000306693 0.000597408 16 1 -0.000200460 -0.000051694 -0.000155826 17 16 0.012757663 0.014339770 0.019467245 18 8 0.000857404 -0.003575272 0.002490871 19 8 0.021845366 -0.020146326 0.015931269 ------------------------------------------------------------------- Cartesian Forces: Max 0.022561955 RMS 0.008046773 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010601 at pt 19 Maximum DWI gradient std dev = 0.004272083 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81908 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522386 -0.404021 1.750217 2 6 0 -0.225485 0.821042 1.029665 3 6 0 0.603171 -1.484181 -0.066395 4 6 0 -0.094892 -1.578484 1.221154 5 1 0 -1.166504 -0.355585 2.627171 6 1 0 -0.349806 -2.549950 1.624461 7 6 0 1.103770 0.921382 0.374549 8 6 0 1.612704 -0.365971 -0.169298 9 1 0 0.873736 -2.427171 -0.563972 10 1 0 -0.602846 1.748465 1.471336 11 6 0 1.731822 2.091532 0.200049 12 1 0 1.362268 3.028526 0.587854 13 1 0 2.665840 2.196031 -0.330974 14 6 0 2.785065 -0.518449 -0.790968 15 1 0 3.493653 0.287912 -0.928512 16 1 0 3.127431 -1.456981 -1.203322 17 16 0 -1.318616 0.399137 -0.731112 18 8 0 -2.703465 0.475231 -0.339985 19 8 0 -0.500287 -0.914768 -1.068104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451938 0.000000 3 C 2.394516 2.683668 0.000000 4 C 1.357211 2.410695 1.467641 0.000000 5 H 1.089165 2.195903 3.414788 2.149585 0.000000 6 H 2.156527 3.425321 2.214277 1.082305 2.547089 7 C 2.508693 1.485316 2.496351 2.898769 3.443703 8 C 2.871340 2.495085 1.510013 2.513848 3.942631 9 H 3.376057 3.781382 1.100007 2.201178 4.317110 10 H 2.171968 1.094344 3.777446 3.374789 2.465905 11 C 3.703007 2.476582 3.759066 4.224756 4.503287 12 H 4.084774 2.754839 4.622639 4.873287 4.691023 13 H 4.610468 3.478749 4.227123 4.927242 5.472497 14 C 4.172523 3.764619 2.493653 3.669668 5.227341 15 H 4.876774 4.236823 3.498348 4.580628 5.896950 16 H 4.811785 4.627922 2.768615 4.034379 5.858636 17 S 2.726910 2.115011 2.771642 3.036416 3.445403 18 O 3.146289 2.852351 3.853309 3.668726 3.443329 19 O 2.864312 2.736637 1.595391 2.417761 3.796259 6 7 8 9 10 6 H 0.000000 7 C 3.965515 0.000000 8 C 3.440753 1.487300 0.000000 9 H 2.510253 3.485189 2.224946 0.000000 10 H 4.308579 2.190787 3.474361 4.874291 0.000000 11 C 5.282564 1.339459 2.487957 4.662480 2.680400 12 H 5.926647 2.133629 3.486919 5.597320 2.506146 13 H 5.953334 2.136014 2.774723 4.963862 3.759381 14 C 4.448450 2.501658 1.335722 2.710705 4.662066 15 H 5.416946 2.794779 2.131182 3.790584 4.967272 16 H 4.613254 3.498783 2.133988 2.535582 5.598539 17 S 3.896720 2.713518 3.081178 3.580831 2.680260 18 O 4.307027 3.899314 4.400690 4.611992 3.051984 19 O 3.153787 2.832965 2.360881 2.104626 3.681316 11 12 13 14 15 11 C 0.000000 12 H 1.079314 0.000000 13 H 1.079488 1.799053 0.000000 14 C 2.983863 4.062823 2.755760 0.000000 15 H 2.762380 3.788552 2.164080 1.082235 0.000000 16 H 4.063141 5.142361 3.783986 1.080783 1.803965 17 S 3.610600 3.980012 4.389172 4.205442 4.817599 18 O 4.751404 4.889824 5.638321 5.595958 6.227818 19 O 3.953272 4.664854 4.499421 3.320754 4.173425 16 17 18 19 16 H 0.000000 17 S 4.841021 0.000000 18 O 6.203075 1.441034 0.000000 19 O 3.670506 1.584162 2.704856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5923135 0.9660316 0.8687821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6296932121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000290 0.000002 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151046762537E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793414 -0.003042189 0.001097439 2 6 -0.013846342 -0.001640720 -0.021394456 3 6 -0.020087854 0.010414626 -0.020576127 4 6 -0.002855718 0.001599528 0.001427996 5 1 0.001698182 0.000594703 0.001128474 6 1 0.002071682 -0.000074814 0.000629956 7 6 -0.000220133 0.000637331 -0.001123590 8 6 0.000017094 0.001141668 -0.001072298 9 1 -0.000520259 0.000302082 -0.000400470 10 1 -0.000692505 -0.000264754 -0.000904810 11 6 0.000208672 0.000388465 0.001732770 12 1 -0.000150068 0.000093142 -0.000154887 13 1 0.000311335 -0.000048609 0.000601470 14 6 0.000519565 -0.001308918 0.001776467 15 1 0.000403220 -0.000353904 0.000667274 16 1 -0.000229853 -0.000065742 -0.000157911 17 16 0.013718117 0.015722933 0.020406976 18 8 0.001248810 -0.004216189 0.002679391 19 8 0.019199468 -0.019878639 0.013636338 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394456 RMS 0.007796042 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= -0.0014247027 Current lowest Hessian eigenvalue = 0.0001625812 Pt 7 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004576721 at pt 36 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 2.12220 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522943 -0.406508 1.751003 2 6 0 -0.238095 0.819444 1.010333 3 6 0 0.586235 -1.475468 -0.083750 4 6 0 -0.097141 -1.576931 1.222293 5 1 0 -1.148369 -0.348960 2.639862 6 1 0 -0.327645 -2.551383 1.631614 7 6 0 1.103361 0.921944 0.373319 8 6 0 1.612589 -0.364980 -0.170296 9 1 0 0.868858 -2.424325 -0.567884 10 1 0 -0.610954 1.745770 1.460762 11 6 0 1.731933 2.091857 0.201799 12 1 0 1.360423 3.029555 0.586112 13 1 0 2.669447 2.195408 -0.323768 14 6 0 2.785520 -0.519720 -0.789214 15 1 0 3.498208 0.283960 -0.921025 16 1 0 3.124854 -1.457840 -1.204967 17 16 0 -1.313818 0.404671 -0.724114 18 8 0 -2.702465 0.472124 -0.338104 19 8 0 -0.488592 -0.927875 -1.059899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460373 0.000000 3 C 2.395678 2.672669 0.000000 4 C 1.353045 2.409856 1.477514 0.000000 5 H 1.088366 2.202075 3.419932 2.149998 0.000000 6 H 2.157054 3.428773 2.221540 1.081773 2.557502 7 C 2.511506 1.488555 2.494777 2.899368 3.438416 8 C 2.872910 2.494349 1.514621 2.516209 3.939560 9 H 3.374305 3.773348 1.102085 2.203626 4.320415 10 H 2.173542 1.095440 3.767646 3.370639 2.463125 11 C 3.704906 2.480680 3.757655 4.224562 4.494205 12 H 4.087856 2.760400 4.619882 4.873287 4.682551 13 H 4.611507 3.482370 4.227613 4.926952 5.461925 14 C 4.172703 3.764834 2.499598 3.670639 5.221418 15 H 4.877103 4.239911 3.503741 4.580749 5.888224 16 H 4.811391 4.626338 2.775252 4.035719 5.854294 17 S 2.722076 2.082672 2.748670 3.032416 3.451328 18 O 3.144309 2.830553 3.830582 3.663493 3.457987 19 O 2.859051 2.720613 1.551766 2.404768 3.802458 6 7 8 9 10 6 H 0.000000 7 C 3.961701 0.000000 8 C 3.433911 1.486944 0.000000 9 H 2.507101 3.484016 2.225335 0.000000 10 H 4.309869 2.190912 3.472717 4.867745 0.000000 11 C 5.276922 1.339112 2.487720 4.661890 2.682141 12 H 5.923640 2.133867 3.486920 5.596262 2.509869 13 H 5.944585 2.135478 2.774183 4.964237 3.761350 14 C 4.436199 2.501906 1.335204 2.711107 4.661638 15 H 5.402988 2.796004 2.130792 3.791173 4.969407 16 H 4.600193 3.498684 2.133502 2.535643 5.596917 17 S 3.906436 2.704567 3.076188 3.576549 2.658241 18 O 4.319855 3.897790 4.398704 4.603973 3.038504 19 O 3.147368 2.830239 2.350150 2.079450 3.676558 11 12 13 14 15 11 C 0.000000 12 H 1.079348 0.000000 13 H 1.079757 1.799229 0.000000 14 C 2.985379 4.064452 2.757178 0.000000 15 H 2.765674 3.792080 2.167300 1.082220 0.000000 16 H 4.064427 5.143723 3.785515 1.080772 1.803852 17 S 3.602848 3.969669 4.385592 4.202774 4.817565 18 O 4.751728 4.888935 5.641573 5.595108 6.230854 19 O 3.954920 4.667918 4.502221 3.310539 4.169220 16 17 18 19 16 H 0.000000 17 S 4.837558 0.000000 18 O 6.199504 1.442877 0.000000 19 O 3.654982 1.602943 2.717024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964544 0.9694191 0.8699057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8748839565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195090184503E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590144 -0.001926448 0.000756971 2 6 -0.013538528 -0.001972848 -0.020446788 3 6 -0.016256516 0.008179377 -0.016542663 4 6 -0.001892240 0.001345392 0.000861018 5 1 0.001725835 0.000627824 0.001034459 6 1 0.002032406 0.000003789 0.000580917 7 6 -0.000703844 0.000578725 -0.001578401 8 6 -0.000306246 0.001026849 -0.001102179 9 1 -0.000368162 0.000237269 -0.000289050 10 1 -0.000790967 -0.000239479 -0.001030456 11 6 0.000034712 0.000332168 0.002087750 12 1 -0.000184152 0.000091821 -0.000166178 13 1 0.000342326 -0.000067328 0.000727033 14 6 0.000501321 -0.001457370 0.002038701 15 1 0.000417115 -0.000388053 0.000708788 16 1 -0.000244382 -0.000082099 -0.000138539 17 16 0.013986898 0.016391160 0.020068690 18 8 0.001718356 -0.004831621 0.002757310 19 8 0.014116211 -0.017849129 0.009672616 ------------------------------------------------------------------- Cartesian Forces: Max 0.020446788 RMS 0.006961650 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009802 at pt 29 Maximum DWI gradient std dev = 0.005447011 at pt 36 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 = 0.30294 NET REACTION COORDINATE UP TO THIS POINT = 2.42514 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523295 -0.408167 1.751434 2 6 0 -0.252136 0.817310 0.989254 3 6 0 0.571258 -1.468091 -0.099117 4 6 0 -0.098598 -1.575368 1.223083 5 1 0 -1.127558 -0.340955 2.653137 6 1 0 -0.303093 -2.552108 1.639422 7 6 0 1.102283 0.922534 0.371357 8 6 0 1.612081 -0.363985 -0.171489 9 1 0 0.865261 -2.422032 -0.570905 10 1 0 -0.621439 1.743008 1.447125 11 6 0 1.731845 2.092149 0.204254 12 1 0 1.357798 3.030708 0.584053 13 1 0 2.674063 2.194462 -0.313725 14 6 0 2.786025 -0.521361 -0.786877 15 1 0 3.503583 0.279009 -0.911928 16 1 0 3.121774 -1.459087 -1.206467 17 16 0 -1.308206 0.411323 -0.716287 18 8 0 -2.700900 0.467973 -0.335854 19 8 0 -0.479610 -0.941111 -1.053856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468414 0.000000 3 C 2.397086 2.661877 0.000000 4 C 1.349771 2.408975 1.486078 0.000000 5 H 1.087530 2.208269 3.425101 2.151184 0.000000 6 H 2.158129 3.431952 2.227577 1.081285 2.568377 7 C 2.513539 1.492421 2.493676 2.899494 3.431489 8 C 2.873920 2.493610 1.519079 2.517678 3.935057 9 H 3.372980 3.765104 1.104094 2.205506 4.323963 10 H 2.174807 1.096790 3.758264 3.366775 2.460390 11 C 3.705536 2.485482 3.756901 4.223650 4.482545 12 H 4.089883 2.766804 4.617853 4.872924 4.671853 13 H 4.611036 3.486681 4.228729 4.925551 5.448205 14 C 4.172221 3.765249 2.504896 3.670411 5.213672 15 H 4.876622 4.243781 3.508782 4.579595 5.877202 16 H 4.810419 4.624548 2.780547 4.035719 5.848384 17 S 2.716118 2.046699 2.728641 3.028407 3.457105 18 O 3.141076 2.806135 3.809384 3.657527 3.473304 19 O 2.855799 2.705196 1.514450 2.394140 3.810751 6 7 8 9 10 6 H 0.000000 7 C 3.956793 0.000000 8 C 3.425664 1.486509 0.000000 9 H 2.503501 3.482838 2.225495 0.000000 10 H 4.311188 2.191272 3.471015 4.861099 0.000000 11 C 5.269707 1.338757 2.487594 4.661509 2.684134 12 H 5.919476 2.134227 3.487040 5.595435 2.514050 13 H 5.933648 2.134861 2.773750 4.964869 3.763608 14 C 4.421935 2.502264 1.334771 2.710817 4.661432 15 H 5.386593 2.797710 2.130603 3.791129 4.972346 16 H 4.585138 3.498570 2.132979 2.534374 5.595231 17 S 3.916829 2.693467 3.070177 3.573933 2.631613 18 O 4.332677 3.894994 4.395563 4.596181 3.021405 19 O 3.143282 2.829627 2.342396 2.057923 3.671446 11 12 13 14 15 11 C 0.000000 12 H 1.079375 0.000000 13 H 1.080068 1.799408 0.000000 14 C 2.987319 4.066507 2.759004 0.000000 15 H 2.769909 3.796604 2.171384 1.082182 0.000000 16 H 4.066118 5.145467 3.787592 1.080793 1.803748 17 S 3.593672 3.957226 4.381793 4.199716 4.817582 18 O 4.751725 4.887419 5.645483 5.593617 6.234033 19 O 3.959045 4.672704 4.508355 3.303308 4.168292 16 17 18 19 16 H 0.000000 17 S 4.833574 0.000000 18 O 6.194761 1.444830 0.000000 19 O 3.641642 1.621605 2.726751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005862 0.9730181 0.8710238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1151460547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232442425763E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238238 -0.000790732 0.000208556 2 6 -0.012228619 -0.002061934 -0.018131802 3 6 -0.011066485 0.005179779 -0.011406726 4 6 -0.000723222 0.001139203 0.000496981 5 1 0.001624997 0.000621933 0.000825506 6 1 0.001828401 0.000105327 0.000517681 7 6 -0.001298040 0.000505038 -0.002042371 8 6 -0.000650566 0.000831410 -0.001104315 9 1 -0.000194091 0.000140129 -0.000161928 10 1 -0.000826464 -0.000190639 -0.001065756 11 6 -0.000183878 0.000224779 0.002434880 12 1 -0.000215011 0.000078628 -0.000156330 13 1 0.000351444 -0.000081468 0.000841753 14 6 0.000457177 -0.001562402 0.002261712 15 1 0.000397015 -0.000400205 0.000705832 16 1 -0.000233989 -0.000100147 -0.000088271 17 16 0.013371102 0.016273900 0.018198500 18 8 0.002184991 -0.005384183 0.002745510 19 8 0.007643474 -0.014528415 0.004920587 ------------------------------------------------------------------- Cartesian Forces: Max 0.018198500 RMS 0.005785458 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007800 at pt 33 Maximum DWI gradient std dev = 0.006712057 at pt 36 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 = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72770 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523177 -0.408762 1.751150 2 6 0 -0.267390 0.814755 0.966694 3 6 0 0.559479 -1.462912 -0.111548 4 6 0 -0.098753 -1.573656 1.223724 5 1 0 -1.104323 -0.331336 2.666130 6 1 0 -0.276651 -2.551605 1.648346 7 6 0 1.100128 0.923164 0.368286 8 6 0 1.610974 -0.363057 -0.172998 9 1 0 0.863349 -2.420790 -0.572773 10 1 0 -0.634429 1.740387 1.430368 11 6 0 1.731417 2.092347 0.207804 12 1 0 1.354028 3.031887 0.581899 13 1 0 2.679948 2.193145 -0.299546 14 6 0 2.786592 -0.523536 -0.783661 15 1 0 3.509778 0.272857 -0.900939 16 1 0 3.118328 -1.460978 -1.207238 17 16 0 -1.301684 0.419438 -0.707796 18 8 0 -2.698507 0.462216 -0.333060 19 8 0 -0.474886 -0.954104 -1.050888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475735 0.000000 3 C 2.398546 2.652186 0.000000 4 C 1.347328 2.408114 1.492811 0.000000 5 H 1.086698 2.214061 3.429898 2.152920 0.000000 6 H 2.159426 3.434693 2.231949 1.080896 2.578859 7 C 2.514251 1.496647 2.493171 2.898827 3.422494 8 C 2.873854 2.492868 1.522859 2.517846 3.928676 9 H 3.372141 3.757297 1.105710 2.206961 4.327591 10 H 2.175803 1.098411 3.750207 3.363411 2.457630 11 C 3.704141 2.490659 3.757032 4.221515 4.467553 12 H 4.090123 2.773578 4.616860 4.871708 4.658195 13 H 4.608175 3.491435 4.230660 4.922430 5.430372 14 C 4.170493 3.765843 2.508823 3.668455 5.203578 15 H 4.874722 4.248377 3.512876 4.576603 5.863358 16 H 4.808303 4.622556 2.783567 4.033842 5.840364 17 S 2.708949 2.007475 2.713426 3.024936 3.462079 18 O 3.136016 2.779204 3.790733 3.650626 3.488021 19 O 2.855022 2.691199 1.486996 2.387296 3.821028 6 7 8 9 10 6 H 0.000000 7 C 3.950708 0.000000 8 C 3.416162 1.486040 0.000000 9 H 2.500017 3.481908 2.225540 0.000000 10 H 4.312390 2.191931 3.469452 4.855029 0.000000 11 C 5.260588 1.338383 2.487675 4.661678 2.686218 12 H 5.913696 2.134668 3.487339 5.595151 2.518299 13 H 5.920170 2.134170 2.773606 4.966193 3.765990 14 C 4.405812 2.502815 1.334444 2.709780 4.661615 15 H 5.367820 2.800043 2.130667 3.790384 4.976253 16 H 4.568338 3.498505 2.132416 2.531543 5.593647 17 S 3.928001 2.679626 3.062986 3.573863 2.600362 18 O 4.344476 3.890243 4.390709 4.588682 3.000637 19 O 3.142797 2.831760 2.338983 2.042214 3.666384 11 12 13 14 15 11 C 0.000000 12 H 1.079400 0.000000 13 H 1.080405 1.799582 0.000000 14 C 2.989856 4.069155 2.761539 0.000000 15 H 2.775324 3.802409 2.176648 1.082125 0.000000 16 H 4.068413 5.147776 3.790606 1.080862 1.803673 17 S 3.582827 3.942208 4.377910 4.196303 4.817568 18 O 4.751220 4.885018 5.650223 5.591159 6.237079 19 O 3.966477 4.679641 4.519145 3.300612 4.171986 16 17 18 19 16 H 0.000000 17 S 4.829276 0.000000 18 O 6.188572 1.446849 0.000000 19 O 3.632155 1.639489 2.732348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045320 0.9768305 0.8721397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3381062829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000018 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262063410923E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.57D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206975 0.000169712 -0.000403178 2 6 -0.009889726 -0.001752911 -0.014495729 3 6 -0.006257343 0.002376192 -0.006771620 4 6 0.000483829 0.001004450 0.000397418 5 1 0.001379952 0.000567348 0.000533977 6 1 0.001485388 0.000202336 0.000452382 7 6 -0.001820006 0.000420851 -0.002420395 8 6 -0.000965283 0.000555209 -0.001113663 9 1 -0.000059249 0.000045131 -0.000060440 10 1 -0.000757301 -0.000119772 -0.000956707 11 6 -0.000406839 0.000088006 0.002721427 12 1 -0.000233355 0.000052239 -0.000114356 13 1 0.000323768 -0.000084305 0.000916088 14 6 0.000395113 -0.001595639 0.002417853 15 1 0.000337530 -0.000381135 0.000648922 16 1 -0.000189852 -0.000118488 -0.000001925 17 16 0.011719241 0.015223887 0.014614146 18 8 0.002522179 -0.005807088 0.002651643 19 8 0.001724981 -0.010846022 0.000984156 ------------------------------------------------------------------- Cartesian Forces: Max 0.015223887 RMS 0.004570798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005163 at pt 33 Maximum DWI gradient std dev = 0.007476003 at pt 36 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 = 0.30210 NET REACTION COORDINATE UP TO THIS POINT = 3.02980 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522221 -0.408053 1.749823 2 6 0 -0.282556 0.812359 0.944403 3 6 0 0.551148 -1.460305 -0.120946 4 6 0 -0.096933 -1.571618 1.224492 5 1 0 -1.080400 -0.320429 2.677181 6 1 0 -0.249818 -2.549321 1.658622 7 6 0 1.096630 0.923815 0.363772 8 6 0 1.608993 -0.362359 -0.175056 9 1 0 0.862759 -2.420861 -0.573751 10 1 0 -0.648650 1.738414 1.412250 11 6 0 1.730508 2.092394 0.212879 12 1 0 1.348887 3.032830 0.580459 13 1 0 2.686996 2.191628 -0.280340 14 6 0 2.787217 -0.526395 -0.779232 15 1 0 3.516404 0.265592 -0.888163 16 1 0 3.115087 -1.463843 -1.206093 17 16 0 -1.294532 0.429069 -0.699547 18 8 0 -2.695084 0.454195 -0.329573 19 8 0 -0.475334 -0.966482 -1.051007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481737 0.000000 3 C 2.399818 2.644812 0.000000 4 C 1.345632 2.407541 1.497532 0.000000 5 H 1.085926 2.218621 3.433770 2.154759 0.000000 6 H 2.160451 3.436870 2.234808 1.080623 2.587526 7 C 2.513103 1.500570 2.493296 2.897002 3.411666 8 C 2.872162 2.492210 1.525598 2.516192 3.920439 9 H 3.371730 3.751034 1.106708 2.208144 4.330848 10 H 2.176524 1.100219 3.744596 3.360946 2.454647 11 C 3.699894 2.495204 3.758190 4.217568 4.449235 12 H 4.087558 2.779308 4.616992 4.868893 4.641338 13 H 4.602062 3.495801 4.233659 4.916992 5.408385 14 C 4.166833 3.766523 2.511083 3.664113 5.191115 15 H 4.870652 4.253158 3.515691 4.571089 5.846854 16 H 4.804387 4.620574 2.784123 4.029445 5.830036 17 S 2.701231 1.968141 2.703894 3.023064 3.465528 18 O 3.128689 2.751652 3.774501 3.642722 3.499688 19 O 2.856342 2.680131 1.470557 2.384800 3.831824 6 7 8 9 10 6 H 0.000000 7 C 3.943632 0.000000 8 C 3.405929 1.485629 0.000000 9 H 2.497563 3.481451 2.225590 0.000000 10 H 4.313286 2.192916 3.468391 4.850580 0.000000 11 C 5.249512 1.337963 2.488186 4.662750 2.687784 12 H 5.905819 2.135072 3.487946 5.595647 2.521417 13 H 5.904325 2.133423 2.774171 4.968801 3.767864 14 C 4.388501 2.503527 1.334222 2.708277 4.662310 15 H 5.347361 2.802838 2.130976 3.789158 4.980841 16 H 4.550542 3.498506 2.131812 2.527592 5.592484 17 S 3.939949 2.663283 3.054817 3.576567 2.567340 18 O 4.353545 3.883087 4.383573 4.580810 2.978432 19 O 3.146161 2.836528 2.340229 2.033097 3.662531 11 12 13 14 15 11 C 0.000000 12 H 1.079430 0.000000 13 H 1.080733 1.799759 0.000000 14 C 2.993154 4.072546 2.765246 0.000000 15 H 2.781892 3.809538 2.183341 1.082045 0.000000 16 H 4.071530 5.150853 3.795095 1.080980 1.803630 17 S 3.570720 3.925003 4.374348 4.192844 4.817406 18 O 4.750138 4.881723 5.655783 5.587430 6.239405 19 O 3.977420 4.688705 4.535187 3.303298 4.180729 16 17 18 19 16 H 0.000000 17 S 4.825395 0.000000 18 O 6.181039 1.448812 0.000000 19 O 3.628021 1.655951 2.732413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079687 0.9807704 0.8732764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5344440403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284561249129E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642019 0.000787074 -0.000823513 2 6 -0.006845181 -0.001024572 -0.010019028 3 6 -0.003325317 0.000642191 -0.003890507 4 6 0.001449216 0.000952867 0.000429859 5 1 0.001026699 0.000461928 0.000252623 6 1 0.001097545 0.000256981 0.000378268 7 6 -0.001980616 0.000334769 -0.002551227 8 6 -0.001205897 0.000257335 -0.001190236 9 1 -0.000018052 -0.000013004 -0.000026330 10 1 -0.000571006 -0.000040317 -0.000699827 11 6 -0.000538645 -0.000019235 0.002859250 12 1 -0.000224516 0.000016906 -0.000032106 13 1 0.000249930 -0.000066865 0.000906590 14 6 0.000317032 -0.001551887 0.002479756 15 1 0.000250104 -0.000330695 0.000553873 16 1 -0.000115888 -0.000134996 0.000107554 17 16 0.009140666 0.013162514 0.009675221 18 8 0.002607319 -0.006014005 0.002443602 19 8 -0.001955412 -0.007676990 -0.000853820 ------------------------------------------------------------------- Cartesian Forces: Max 0.013162514 RMS 0.003449553 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003185 at pt 33 Maximum DWI gradient std dev = 0.007828922 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 = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 3.33182 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519999 -0.405950 1.747504 2 6 0 -0.295664 0.811139 0.924973 3 6 0 0.544703 -1.459602 -0.128693 4 6 0 -0.092639 -1.568969 1.225527 5 1 0 -1.058035 -0.309187 2.685053 6 1 0 -0.223598 -2.545024 1.669966 7 6 0 1.092063 0.924466 0.357762 8 6 0 1.605788 -0.362031 -0.178163 9 1 0 0.861807 -2.421938 -0.575083 10 1 0 -0.661433 1.737767 1.396085 11 6 0 1.729179 2.092345 0.219912 12 1 0 1.342634 3.033131 0.581535 13 1 0 2.694606 2.190573 -0.256355 14 6 0 2.787904 -0.530154 -0.773164 15 1 0 3.522940 0.257418 -0.873560 16 1 0 3.112984 -1.468130 -1.201348 17 16 0 -1.287364 0.439949 -0.693032 18 8 0 -2.690561 0.443073 -0.325332 19 8 0 -0.480651 -0.978200 -1.052815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485998 0.000000 3 C 2.400810 2.640586 0.000000 4 C 1.344511 2.407585 1.500692 0.000000 5 H 1.085285 2.221310 3.436479 2.156214 0.000000 6 H 2.160903 3.438610 2.236873 1.080445 2.593387 7 C 2.510007 1.503449 2.493997 2.893743 3.400162 8 C 2.868640 2.491738 1.527420 2.512309 3.911106 9 H 3.371647 3.747358 1.107208 2.209235 4.333359 10 H 2.176930 1.101986 3.742042 3.359630 2.451275 11 C 3.692400 2.497717 3.760430 4.211353 4.428638 12 H 4.081198 2.781946 4.617983 4.863544 4.621590 13 H 4.592502 3.498584 4.238179 4.909059 5.383586 14 C 4.160699 3.767111 2.512203 3.656696 5.176807 15 H 4.863681 4.257120 3.517510 4.562265 5.828387 16 H 4.798178 4.619003 2.783294 4.021928 5.817616 17 S 2.694552 1.933698 2.698749 3.023902 3.467745 18 O 3.119107 2.726585 3.758427 3.633548 3.506202 19 O 2.858462 2.673500 1.461883 2.385457 3.840913 6 7 8 9 10 6 H 0.000000 7 C 3.935759 0.000000 8 C 3.395246 1.485329 0.000000 9 H 2.496697 3.481614 2.225820 0.000000 10 H 4.313816 2.194156 3.468097 4.848598 0.000000 11 C 5.236524 1.337483 2.489507 4.665094 2.687775 12 H 5.895217 2.135259 3.489057 5.597030 2.521457 13 H 5.886638 2.132678 2.776225 4.973530 3.768101 14 C 4.370095 2.504154 1.334050 2.707016 4.663370 15 H 5.325388 2.805400 2.131376 3.788096 4.985148 16 H 4.531768 3.498494 2.131197 2.523838 5.592016 17 S 3.952900 2.645864 3.046079 3.580956 2.537820 18 O 4.358422 3.873836 4.373611 4.570556 2.959201 19 O 3.151912 2.843114 2.344763 2.028497 3.661457 11 12 13 14 15 11 C 0.000000 12 H 1.079476 0.000000 13 H 1.080985 1.799942 0.000000 14 C 2.997431 4.076888 2.770947 0.000000 15 H 2.789304 3.817803 2.191841 1.081955 0.000000 16 H 4.075766 5.155013 3.801862 1.081119 1.803614 17 S 3.558569 3.907174 4.371666 4.189908 4.817150 18 O 4.748841 4.878266 5.662027 5.582231 6.240402 19 O 3.991420 4.699601 4.556066 3.310952 4.193761 16 17 18 19 16 H 0.000000 17 S 4.823092 0.000000 18 O 6.172619 1.450577 0.000000 19 O 3.629918 1.670742 2.726344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105703 0.9847001 0.8744762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7061990902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000439 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000045 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300975835035E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966946 0.001027110 -0.000853038 2 6 -0.003812495 -0.000146977 -0.005697576 3 6 -0.002102123 -0.000002772 -0.002519572 4 6 0.001913828 0.000947523 0.000393482 5 1 0.000664522 0.000323208 0.000072414 6 1 0.000761836 0.000259601 0.000278493 7 6 -0.001610511 0.000279322 -0.002292151 8 6 -0.001312532 0.000049629 -0.001336978 9 1 -0.000053998 -0.000028828 -0.000051134 10 1 -0.000325497 0.000023391 -0.000389961 11 6 -0.000458757 -0.000042888 0.002768451 12 1 -0.000176113 -0.000016697 0.000084596 13 1 0.000144577 -0.000026466 0.000780389 14 6 0.000236826 -0.001455811 0.002420153 15 1 0.000162226 -0.000266020 0.000454853 16 1 -0.000035911 -0.000145680 0.000205711 17 16 0.006100592 0.010271901 0.004566178 18 8 0.002397040 -0.005916846 0.002054197 19 8 -0.003460456 -0.005132701 -0.000938509 ------------------------------------------------------------------- Cartesian Forces: Max 0.010271901 RMS 0.002452712 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002016 at pt 33 Maximum DWI gradient std dev = 0.009034461 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 = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63356 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516094 -0.402529 1.744880 2 6 0 -0.304810 0.812004 0.910675 3 6 0 0.538324 -1.459599 -0.136226 4 6 0 -0.085983 -1.565395 1.226614 5 1 0 -1.038649 -0.298979 2.689914 6 1 0 -0.198513 -2.538963 1.681129 7 6 0 1.087531 0.925209 0.350867 8 6 0 1.601152 -0.361980 -0.182969 9 1 0 0.858402 -2.423221 -0.578345 10 1 0 -0.669953 1.738972 1.384814 11 6 0 1.728071 2.092437 0.229113 12 1 0 1.336721 3.032370 0.588017 13 1 0 2.701741 2.191150 -0.230152 14 6 0 2.788733 -0.535099 -0.765095 15 1 0 3.529192 0.248360 -0.856686 16 1 0 3.112866 -1.474329 -1.191558 17 16 0 -1.281104 0.451280 -0.689729 18 8 0 -2.685203 0.428081 -0.320604 19 8 0 -0.490226 -0.988759 -1.054624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488499 0.000000 3 C 2.401615 2.639518 0.000000 4 C 1.343819 2.408262 1.502760 0.000000 5 H 1.084839 2.222273 3.438161 2.156994 0.000000 6 H 2.160849 3.440040 2.238467 1.080315 2.596344 7 C 2.505549 1.504929 2.495235 2.889148 3.389752 8 C 2.863735 2.491382 1.528580 2.506304 3.902048 9 H 3.371915 3.746588 1.107469 2.210342 4.335058 10 H 2.177004 1.103362 3.742239 3.359298 2.447952 11 C 3.682212 2.497327 3.763766 4.203039 4.407852 12 H 4.070600 2.780064 4.619496 4.855032 4.599809 13 H 4.580654 3.498983 4.244663 4.899511 5.358923 14 C 4.152039 3.767346 2.512870 3.645876 5.161559 15 H 4.853467 4.259205 3.518733 4.549653 5.808883 16 H 4.789652 4.618138 2.782482 4.011045 5.803649 17 S 2.691013 1.909075 2.695949 3.027815 3.470398 18 O 3.108242 2.707346 3.740114 3.622675 3.507561 19 O 2.860342 2.671989 1.457072 2.387460 3.846833 6 7 8 9 10 6 H 0.000000 7 C 3.927339 0.000000 8 C 3.384215 1.485141 0.000000 9 H 2.497136 3.482516 2.226368 0.000000 10 H 4.314022 2.195451 3.468409 4.849094 0.000000 11 C 5.222063 1.336989 2.492004 4.668991 2.685350 12 H 5.881461 2.135056 3.490839 5.599345 2.516844 13 H 5.868427 2.132104 2.780646 4.981120 3.765754 14 C 4.350071 2.504388 1.333862 2.706669 4.664335 15 H 5.301458 2.806781 2.131607 3.787867 4.987892 16 H 4.511208 3.498405 2.130692 2.521712 5.592201 17 S 3.966676 2.630186 3.037367 3.585059 2.517019 18 O 4.358200 3.864134 4.360732 4.555600 2.947562 19 O 3.157937 2.850964 2.350850 2.025665 3.663833 11 12 13 14 15 11 C 0.000000 12 H 1.079556 0.000000 13 H 1.081065 1.800093 0.000000 14 C 3.002899 4.082412 2.779598 0.000000 15 H 2.797073 3.826853 2.202646 1.081886 0.000000 16 H 4.081394 5.160611 3.811700 1.081242 1.803642 17 S 3.548634 3.892001 4.370517 4.188341 4.817468 18 O 4.748607 4.876862 5.668842 5.575775 6.240064 19 O 4.007817 4.712269 4.580418 3.322831 4.210150 16 17 18 19 16 H 0.000000 17 S 4.823564 0.000000 18 O 6.164035 1.451994 0.000000 19 O 3.638241 1.682958 2.713696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121289 0.9882643 0.8756694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8507277181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000433 0.000005 0.000633 Rot= 1.000000 0.000041 0.000080 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312591462226E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129440 0.000994184 -0.000563168 2 6 -0.001604275 0.000447868 -0.002671201 3 6 -0.001619184 -0.000010448 -0.001821996 4 6 0.001813525 0.000916058 0.000233728 5 1 0.000398545 0.000196611 0.000012994 6 1 0.000504668 0.000222125 0.000165475 7 6 -0.000895872 0.000297233 -0.001699830 8 6 -0.001192547 0.000005040 -0.001424172 9 1 -0.000099905 -0.000016014 -0.000084270 10 1 -0.000126670 0.000051915 -0.000166377 11 6 -0.000134743 -0.000004957 0.002446488 12 1 -0.000092189 -0.000036249 0.000198576 13 1 0.000061006 0.000017585 0.000558903 14 6 0.000181646 -0.001325806 0.002214757 15 1 0.000100861 -0.000212587 0.000372928 16 1 0.000014841 -0.000143197 0.000253119 17 16 0.003308231 0.007089317 0.000942157 18 8 0.001922509 -0.005438391 0.001479267 19 8 -0.003669886 -0.003050289 -0.000447378 ------------------------------------------------------------------- Cartesian Forces: Max 0.007089317 RMS 0.001697812 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000949 at pt 33 Maximum DWI gradient std dev = 0.009986541 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 = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93474 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510403 -0.398058 1.742885 2 6 0 -0.309506 0.814844 0.901526 3 6 0 0.531350 -1.459015 -0.143980 4 6 0 -0.078220 -1.560878 1.227239 5 1 0 -1.021670 -0.290415 2.693331 6 1 0 -0.176010 -2.531961 1.690120 7 6 0 1.084504 0.926351 0.344312 8 6 0 1.595633 -0.361760 -0.189466 9 1 0 0.851915 -2.423622 -0.584063 10 1 0 -0.673604 1.741862 1.378202 11 6 0 1.728551 2.092867 0.239984 12 1 0 1.334017 3.030526 0.601746 13 1 0 2.707948 2.193740 -0.206199 14 6 0 2.789898 -0.541294 -0.755274 15 1 0 3.535646 0.238139 -0.837509 16 1 0 3.114472 -1.482495 -1.177248 17 16 0 -1.276783 0.461594 -0.689668 18 8 0 -2.679978 0.409603 -0.316202 19 8 0 -0.502826 -0.996933 -1.055662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489758 0.000000 3 C 2.402319 2.640181 0.000000 4 C 1.343437 2.409074 1.504059 0.000000 5 H 1.084586 2.222462 3.439161 2.157220 0.000000 6 H 2.160589 3.441048 2.239530 1.080197 2.597326 7 C 2.500759 1.505386 2.496874 2.884058 3.381476 8 C 2.858441 2.490826 1.529292 2.499343 3.894339 9 H 3.372463 3.747471 1.107656 2.211401 4.336151 10 H 2.176899 1.104151 3.743603 3.359369 2.445580 11 C 3.671013 2.494926 3.767835 4.193917 4.388924 12 H 4.057004 2.774938 4.621294 4.844238 4.577405 13 H 4.568822 3.497633 4.252537 4.890259 5.337448 14 C 4.141655 3.767015 2.513351 3.632631 5.146247 15 H 4.840837 4.259346 3.519533 4.534278 5.789243 16 H 4.779425 4.617650 2.782214 3.997622 5.788791 17 S 2.691404 1.895339 2.693670 3.033394 3.474951 18 O 3.098259 2.695593 3.719411 3.610284 3.506750 19 O 2.861919 2.674042 1.454030 2.389553 3.850106 6 7 8 9 10 6 H 0.000000 7 C 3.919186 0.000000 8 C 3.373623 1.485059 0.000000 9 H 2.498054 3.484005 2.227127 0.000000 10 H 4.313984 2.196573 3.468752 4.850664 0.000000 11 C 5.207618 1.336578 2.495454 4.673993 2.681248 12 H 5.865663 2.134498 3.493145 5.602347 2.508801 13 H 5.851965 2.131879 2.787133 4.990759 3.761571 14 C 4.328893 2.504284 1.333657 2.707074 4.664801 15 H 5.276245 2.806855 2.131547 3.788353 4.988822 16 H 4.488926 3.498350 2.130407 2.521260 5.592524 17 S 3.979506 2.619312 3.029668 3.587057 2.505793 18 O 4.352928 3.856765 4.346482 4.535767 2.944733 19 O 3.162664 2.859820 2.357386 2.023158 3.667950 11 12 13 14 15 11 C 0.000000 12 H 1.079691 0.000000 13 H 1.080960 1.800186 0.000000 14 C 3.009285 4.088886 2.790808 0.000000 15 H 2.804746 3.836150 2.215403 1.081859 0.000000 16 H 4.088097 5.167417 3.823990 1.081328 1.803716 17 S 3.543633 3.883740 4.371745 4.189032 4.819883 18 O 4.751615 4.880986 5.676706 5.569249 6.239803 19 O 4.025494 4.726671 4.605546 3.337645 4.228741 16 17 18 19 16 H 0.000000 17 S 4.827043 0.000000 18 O 6.156061 1.452975 0.000000 19 O 3.651766 1.691232 2.695392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130324 0.9908960 0.8765849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9584414101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320910885165E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123855 0.000869782 -0.000258110 2 6 -0.000499389 0.000613434 -0.001255513 3 6 -0.001279509 0.000186608 -0.001361582 4 6 0.001364003 0.000823484 0.000031799 5 1 0.000262629 0.000123195 0.000014142 6 1 0.000316417 0.000164189 0.000075722 7 6 -0.000275162 0.000363159 -0.001094544 8 6 -0.000855071 0.000073454 -0.001300920 9 1 -0.000110259 0.000006264 -0.000091289 10 1 -0.000029663 0.000054056 -0.000074993 11 6 0.000283956 0.000010737 0.002006694 12 1 -0.000001786 -0.000043697 0.000247427 13 1 0.000045363 0.000032625 0.000345443 14 6 0.000151320 -0.001159616 0.001890808 15 1 0.000070088 -0.000181794 0.000305377 16 1 0.000020941 -0.000125221 0.000239782 17 16 0.001268594 0.004358728 -0.000451754 18 8 0.001287760 -0.004626184 0.000884006 19 8 -0.003144086 -0.001543204 -0.000152497 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626184 RMS 0.001190750 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010281788 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 = 0.30161 NET REACTION COORDINATE UP TO THIS POINT = 4.23636 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503196 -0.392649 1.741667 2 6 0 -0.311156 0.818924 0.895038 3 6 0 0.524105 -1.457112 -0.151934 4 6 0 -0.070867 -1.555567 1.226915 5 1 0 -1.004776 -0.282357 2.696793 6 1 0 -0.157280 -2.524670 1.695921 7 6 0 1.083474 0.928224 0.338630 8 6 0 1.590279 -0.360942 -0.196736 9 1 0 0.843651 -2.422514 -0.591444 10 1 0 -0.674215 1.745985 1.373266 11 6 0 1.731971 2.093391 0.251858 12 1 0 1.336823 3.028090 0.621019 13 1 0 2.714858 2.196654 -0.185668 14 6 0 2.791585 -0.548582 -0.744265 15 1 0 3.543190 0.226199 -0.816507 16 1 0 3.116449 -1.492311 -1.160472 17 16 0 -1.275018 0.469916 -0.691100 18 8 0 -2.676165 0.388765 -0.312709 19 8 0 -0.516357 -1.002161 -1.056446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490492 0.000000 3 C 2.402947 2.640861 0.000000 4 C 1.343226 2.409582 1.504961 0.000000 5 H 1.084441 2.222666 3.439879 2.157265 0.000000 6 H 2.160386 3.441615 2.240209 1.080091 2.597684 7 C 2.496145 1.505500 2.498674 2.879370 3.374496 8 C 2.853252 2.489881 1.529810 2.492652 3.887543 9 H 3.373093 3.748350 1.107827 2.212322 4.336987 10 H 2.176861 1.104516 3.744601 3.359419 2.444415 11 C 3.660040 2.492451 3.772009 4.185194 4.371689 12 H 4.042644 2.769718 4.623310 4.833074 4.555324 13 H 4.557958 3.496116 4.260345 4.882091 5.318810 14 C 4.130346 3.766217 2.513513 3.618453 5.130703 15 H 4.827056 4.258720 3.519953 4.517928 5.769393 16 H 4.767966 4.616861 2.781840 3.982788 5.772952 17 S 2.694083 1.888564 2.690907 3.038312 3.480914 18 O 3.090771 2.690160 3.697951 3.597005 3.507285 19 O 2.863759 2.677078 1.451787 2.391330 3.852723 6 7 8 9 10 6 H 0.000000 7 C 3.912057 0.000000 8 C 3.364198 1.485065 0.000000 9 H 2.498867 3.485684 2.227852 0.000000 10 H 4.313911 2.197425 3.468714 4.851843 0.000000 11 C 5.194331 1.336298 2.499013 4.679067 2.677307 12 H 5.849864 2.133862 3.495497 5.605565 2.500788 13 H 5.837847 2.131951 2.793940 5.000278 3.757550 14 C 4.307579 2.504248 1.333467 2.707291 4.664841 15 H 5.251006 2.806668 2.131365 3.788648 4.989124 16 H 4.465652 3.498469 2.130253 2.520849 5.592452 17 S 3.989330 2.613977 3.024012 3.586759 2.500185 18 O 4.343672 3.853589 4.333366 4.513323 2.948282 19 O 3.165833 2.869161 2.363933 2.020705 3.671611 11 12 13 14 15 11 C 0.000000 12 H 1.079853 0.000000 13 H 1.080814 1.800280 0.000000 14 C 3.015803 4.095475 2.802542 0.000000 15 H 2.812174 3.845143 2.228628 1.081858 0.000000 16 H 4.094962 5.174437 3.836663 1.081383 1.803801 17 S 3.544972 3.884279 4.376779 4.192544 4.825998 18 O 4.759848 4.893053 5.687507 5.564275 6.241845 19 O 4.043400 4.742477 4.629408 3.353457 4.248102 16 17 18 19 16 H 0.000000 17 S 4.832766 0.000000 18 O 6.149108 1.453609 0.000000 19 O 3.667199 1.695893 2.674433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142908 0.9922528 0.8769028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0281141478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000498 0.000007 0.000771 Rot= 1.000000 -0.000026 0.000111 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326968283297E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981373 0.000756419 -0.000116932 2 6 -0.000087942 0.000576548 -0.000745579 3 6 -0.000924458 0.000316643 -0.001008034 4 6 0.000869135 0.000702207 -0.000129742 5 1 0.000199317 0.000091190 0.000013143 6 1 0.000185185 0.000113043 0.000021875 7 6 0.000063893 0.000404898 -0.000693732 8 6 -0.000459631 0.000133247 -0.001003506 9 1 -0.000089457 0.000021083 -0.000076303 10 1 0.000002094 0.000050882 -0.000051758 11 6 0.000612985 -0.000045975 0.001562912 12 1 0.000064383 -0.000048789 0.000217108 13 1 0.000063559 0.000012909 0.000218626 14 6 0.000125231 -0.000953882 0.001520269 15 1 0.000049069 -0.000160940 0.000240805 16 1 0.000007020 -0.000100481 0.000194627 17 16 -0.000079659 0.002411216 -0.000488331 18 8 0.000654973 -0.003661297 0.000470444 19 8 -0.002237072 -0.000618921 -0.000145893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661297 RMS 0.000832480 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012489077 at pt 36 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 = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53841 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495075 -0.386131 1.740587 2 6 0 -0.311220 0.823978 0.889038 3 6 0 0.517304 -1.453935 -0.159943 4 6 0 -0.064806 -1.549470 1.225371 5 1 0 -0.987002 -0.273503 2.700319 6 1 0 -0.142787 -2.517087 1.698710 7 6 0 1.084116 0.930836 0.333538 8 6 0 1.585969 -0.359557 -0.203690 9 1 0 0.835270 -2.420069 -0.599379 10 1 0 -0.673246 1.751372 1.367769 11 6 0 1.739103 2.093357 0.264336 12 1 0 1.345806 3.025471 0.642244 13 1 0 2.724880 2.197328 -0.166234 14 6 0 2.793942 -0.556695 -0.732515 15 1 0 3.552096 0.212549 -0.794633 16 1 0 3.118052 -1.503366 -1.142704 17 16 0 -1.276275 0.475964 -0.692427 18 8 0 -2.674789 0.366558 -0.309782 19 8 0 -0.528503 -1.004420 -1.057993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491075 0.000000 3 C 2.403566 2.641155 0.000000 4 C 1.343106 2.409792 1.505681 0.000000 5 H 1.084326 2.223036 3.440561 2.157315 0.000000 6 H 2.160285 3.441897 2.240670 1.080006 2.597998 7 C 2.491592 1.505643 2.500386 2.875292 3.367732 8 C 2.848098 2.488802 1.530236 2.486598 3.880832 9 H 3.373746 3.748822 1.107981 2.213096 4.337791 10 H 2.177075 1.104674 3.745037 3.359469 2.444228 11 C 3.649484 2.491063 3.775723 4.177064 4.355191 12 H 4.029172 2.766443 4.625472 4.822857 4.534412 13 H 4.547344 3.495366 4.266749 4.874157 5.300962 14 C 4.118611 3.765331 2.513157 3.604353 5.114693 15 H 4.813039 4.258380 3.519937 4.501900 5.749291 16 H 4.755656 4.615670 2.780675 3.967429 5.756115 17 S 2.696858 1.885067 2.687932 3.041051 3.486561 18 O 3.085726 2.689398 3.677785 3.583275 3.509844 19 O 2.866260 2.679773 1.449921 2.392874 3.856083 6 7 8 9 10 6 H 0.000000 7 C 3.906041 0.000000 8 C 3.355989 1.485120 0.000000 9 H 2.499445 3.487236 2.228414 0.000000 10 H 4.314006 2.198006 3.468364 4.852443 0.000000 11 C 5.182194 1.336134 2.501856 4.683368 2.674686 12 H 5.835407 2.133372 3.497384 5.608580 2.495252 13 H 5.824709 2.132107 2.799318 5.007853 3.754903 14 C 4.287000 2.504540 1.333311 2.706710 4.664735 15 H 5.226838 2.807068 2.131237 3.788131 4.989736 16 H 4.442335 3.498789 2.130100 2.519254 5.591934 17 S 3.995083 2.613610 3.021490 3.585288 2.496941 18 O 4.331336 3.855079 4.323488 4.491065 2.956021 19 O 3.168019 2.877866 2.369953 2.018481 3.674188 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.080720 1.800361 0.000000 14 C 3.021452 4.101094 2.812487 0.000000 15 H 2.818829 3.852903 2.240205 1.081846 0.000000 16 H 4.100936 5.180469 3.847494 1.081429 1.803860 17 S 3.553007 3.893153 4.387393 4.199364 4.836631 18 O 4.774294 4.913385 5.703397 5.562204 6.247630 19 O 4.060396 4.758557 4.650906 3.368239 4.266340 16 17 18 19 16 H 0.000000 17 S 4.840517 0.000000 18 O 6.143889 1.454038 0.000000 19 O 3.681506 1.698335 2.654419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168488 0.9921946 0.8763794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0622334068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000586 -0.000002 0.000755 Rot= 1.000000 -0.000031 0.000117 0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331338714020E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739261 0.000651034 -0.000107768 2 6 0.000032569 0.000499180 -0.000555945 3 6 -0.000582426 0.000328327 -0.000708761 4 6 0.000477813 0.000584123 -0.000207956 5 1 0.000149495 0.000073377 -0.000000989 6 1 0.000098293 0.000077552 -0.000002956 7 6 0.000207719 0.000388327 -0.000461836 8 6 -0.000131055 0.000127008 -0.000673712 9 1 -0.000060627 0.000023737 -0.000054599 10 1 0.000011063 0.000047075 -0.000047067 11 6 0.000758295 -0.000157529 0.001160433 12 1 0.000092793 -0.000048328 0.000154080 13 1 0.000074991 -0.000019301 0.000156863 14 6 0.000105690 -0.000725142 0.001157934 15 1 0.000027557 -0.000135098 0.000177276 16 1 -0.000002216 -0.000073962 0.000146468 17 16 -0.000890404 0.001161755 -0.000196692 18 8 0.000187178 -0.002723033 0.000321314 19 8 -0.001295990 -0.000079101 -0.000256089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723033 RMS 0.000584983 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017218487 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 = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 4.84027 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487315 -0.378458 1.738819 2 6 0 -0.310567 0.829930 0.882398 3 6 0 0.511676 -1.449947 -0.167546 4 6 0 -0.060575 -1.542620 1.222685 5 1 0 -0.970128 -0.263371 2.702751 6 1 0 -0.132872 -2.509043 1.699224 7 6 0 1.086024 0.933735 0.328780 8 6 0 1.583359 -0.358066 -0.209460 9 1 0 0.827764 -2.416900 -0.606833 10 1 0 -0.671278 1.758150 1.360657 11 6 0 1.749754 2.092093 0.276879 12 1 0 1.360105 3.022700 0.662319 13 1 0 2.738945 2.194093 -0.146201 14 6 0 2.797144 -0.565096 -0.720592 15 1 0 3.561847 0.198283 -0.773398 16 1 0 3.119692 -1.514874 -1.124889 17 16 0 -1.280754 0.479710 -0.693110 18 8 0 -2.676073 0.344039 -0.305997 19 8 0 -0.537240 -1.003553 -1.061098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491609 0.000000 3 C 2.404225 2.641270 0.000000 4 C 1.343046 2.409830 1.506255 0.000000 5 H 1.084213 2.223513 3.441266 2.157396 0.000000 6 H 2.160229 3.442023 2.240972 1.079949 2.598290 7 C 2.487058 1.505901 2.501631 2.871601 3.361036 8 C 2.843219 2.488060 1.530512 2.481275 3.874304 9 H 3.374427 3.749068 1.108098 2.213741 4.338600 10 H 2.177600 1.104734 3.745220 3.359624 2.444805 11 C 3.639418 2.490910 3.778412 4.169289 4.339449 12 H 4.017423 2.765469 4.627427 4.813988 4.515706 13 H 4.536526 3.495494 4.270856 4.865612 5.283264 14 C 4.107457 3.764777 2.512406 3.591440 5.099280 15 H 4.799955 4.258665 3.519554 4.487431 5.730230 16 H 4.743708 4.614540 2.778933 3.952971 5.739662 17 S 2.698199 1.883120 2.685629 3.041205 3.490061 18 O 3.081223 2.691466 3.660506 3.568918 3.511660 19 O 2.869280 2.681457 1.448423 2.394466 3.860287 6 7 8 9 10 6 H 0.000000 7 C 3.900840 0.000000 8 C 3.348914 1.485191 0.000000 9 H 2.499842 3.488385 2.228818 0.000000 10 H 4.314330 2.198305 3.468000 4.852750 0.000000 11 C 5.170860 1.336047 2.503495 4.686366 2.673479 12 H 5.822743 2.133106 3.498488 5.611005 2.492645 13 H 5.811404 2.132194 2.802301 5.012589 3.753704 14 C 4.268423 2.505116 1.333189 2.705657 4.664657 15 H 5.205230 2.808092 2.131189 3.787101 4.990664 16 H 4.420765 3.499235 2.129914 2.516937 5.591250 17 S 3.996691 2.617640 3.023066 3.583803 2.494760 18 O 4.316116 3.860578 4.317989 4.471036 2.965914 19 O 3.170077 2.884412 2.374632 2.016716 3.675576 11 12 13 14 15 11 C 0.000000 12 H 1.080009 0.000000 13 H 1.080694 1.800415 0.000000 14 C 3.025331 4.104851 2.818942 0.000000 15 H 2.823700 3.858275 2.248066 1.081807 0.000000 16 H 4.105105 5.184576 3.854767 1.081467 1.803871 17 S 3.567161 3.908724 4.404112 4.209707 4.851436 18 O 4.794099 4.939999 5.724566 5.563679 6.257105 19 O 4.074744 4.772923 4.668550 3.380281 4.281319 16 17 18 19 16 H 0.000000 17 S 4.850642 0.000000 18 O 6.141420 1.454365 0.000000 19 O 3.693057 1.699499 2.638331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212732 0.9907558 0.8749775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0682434053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334475164296E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455317 0.000538582 -0.000147297 2 6 0.000053229 0.000411223 -0.000463719 3 6 -0.000318772 0.000277020 -0.000463290 4 6 0.000205174 0.000472079 -0.000211272 5 1 0.000096657 0.000058873 -0.000015600 6 1 0.000043754 0.000053734 -0.000009771 7 6 0.000254765 0.000328324 -0.000315561 8 6 0.000075179 0.000076958 -0.000403141 9 1 -0.000038261 0.000019561 -0.000035119 10 1 0.000012917 0.000040990 -0.000045677 11 6 0.000719321 -0.000254514 0.000817489 12 1 0.000089934 -0.000041935 0.000097710 13 1 0.000064887 -0.000042198 0.000119930 14 6 0.000101347 -0.000511196 0.000838026 15 1 0.000012260 -0.000102190 0.000121973 16 1 -0.000002776 -0.000049054 0.000105537 17 16 -0.001214853 0.000448334 -0.000024180 18 8 -0.000032796 -0.001939810 0.000382914 19 8 -0.000577282 0.000215219 -0.000348954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939810 RMS 0.000428635 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.023009150 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 = 0.30167 NET REACTION COORDINATE UP TO THIS POINT = 5.14194 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481506 -0.369942 1.735790 2 6 0 -0.309650 0.836485 0.874753 3 6 0 0.507517 -1.445667 -0.174240 4 6 0 -0.058667 -1.535278 1.219147 5 1 0 -0.957143 -0.252197 2.702835 6 1 0 -0.127892 -2.500647 1.698204 7 6 0 1.088842 0.936353 0.324375 8 6 0 1.582662 -0.356980 -0.213586 9 1 0 0.821385 -2.413634 -0.613053 10 1 0 -0.668659 1.766090 1.351645 11 6 0 1.762557 2.089485 0.288700 12 1 0 1.377374 3.019721 0.679449 13 1 0 2.755772 2.187248 -0.125921 14 6 0 2.801213 -0.573162 -0.709121 15 1 0 3.571703 0.184805 -0.754049 16 1 0 3.122021 -1.525871 -1.107921 17 16 0 -1.287779 0.481454 -0.693425 18 8 0 -2.679003 0.322147 -0.299443 19 8 0 -0.541687 -0.999722 -1.066037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492107 0.000000 3 C 2.404904 2.641280 0.000000 4 C 1.343027 2.409742 1.506692 0.000000 5 H 1.084099 2.224041 3.441970 2.157518 0.000000 6 H 2.160176 3.442028 2.241155 1.079919 2.598551 7 C 2.482839 1.506210 2.502113 2.868161 3.354964 8 C 2.839194 2.487907 1.530597 2.476907 3.868734 9 H 3.375095 3.749144 1.108166 2.214263 4.339365 10 H 2.178354 1.104753 3.745276 3.359862 2.445899 11 C 3.630244 2.491488 3.779780 4.161910 4.325309 12 H 4.007631 2.765993 4.628728 4.806402 4.499946 13 H 4.526053 3.496101 4.272594 4.856693 5.266735 14 C 4.098187 3.764735 2.511654 3.580893 5.086227 15 H 4.789107 4.259412 3.519071 4.475687 5.714147 16 H 4.733738 4.613902 2.777378 3.941080 5.725705 17 S 2.697413 1.882012 2.684480 3.039055 3.490294 18 O 3.074110 2.693903 3.646196 3.552788 3.508326 19 O 2.872365 2.681821 1.447410 2.396288 3.864686 6 7 8 9 10 6 H 0.000000 7 C 3.896256 0.000000 8 C 3.343089 1.485250 0.000000 9 H 2.500122 3.488942 2.229113 0.000000 10 H 4.314809 2.198307 3.467826 4.852872 0.000000 11 C 5.160408 1.335994 2.503965 4.687968 2.673060 12 H 5.811897 2.133015 3.498823 5.612578 2.491925 13 H 5.798216 2.132173 2.803028 5.014705 3.753305 14 C 4.253242 2.505786 1.333101 2.704863 4.664640 15 H 5.187698 2.809346 2.131178 3.786294 4.991501 16 H 4.403007 3.499691 2.129735 2.515143 5.590682 17 S 3.994766 2.625105 3.028638 3.582816 2.493173 18 O 4.297316 3.868210 4.316291 4.453713 2.975323 19 O 3.172544 2.887950 2.377530 2.015517 3.675735 11 12 13 14 15 11 C 0.000000 12 H 1.079995 0.000000 13 H 1.080714 1.800448 0.000000 14 C 3.027233 4.106611 2.821710 0.000000 15 H 2.826330 3.860925 2.251681 1.081752 0.000000 16 H 4.107249 5.186607 3.858201 1.081487 1.803844 17 S 3.585371 3.928183 4.425166 4.222833 4.868906 18 O 4.816311 4.968836 5.748520 5.567960 6.268720 19 O 4.085102 4.783873 4.681221 3.388853 4.291902 16 17 18 19 16 H 0.000000 17 S 4.862869 0.000000 18 O 6.141717 1.454684 0.000000 19 O 3.701532 1.699816 2.627379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275031 0.9883626 0.8729797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0632072434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000651 -0.000004 0.000585 Rot= 1.000000 -0.000001 0.000135 0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336754794133E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211744 0.000421577 -0.000177031 2 6 0.000048257 0.000324278 -0.000389464 3 6 -0.000159155 0.000211603 -0.000291217 4 6 0.000026722 0.000363804 -0.000185094 5 1 0.000049176 0.000045612 -0.000020522 6 1 0.000010482 0.000036998 -0.000009964 7 6 0.000248373 0.000256049 -0.000212635 8 6 0.000154615 0.000027201 -0.000215549 9 1 -0.000024166 0.000014419 -0.000020937 10 1 0.000012210 0.000032608 -0.000042511 11 6 0.000570957 -0.000277650 0.000541338 12 1 0.000071332 -0.000032596 0.000057704 13 1 0.000039966 -0.000048061 0.000090941 14 6 0.000098212 -0.000345507 0.000585316 15 1 0.000005899 -0.000070336 0.000080673 16 1 -0.000000423 -0.000030577 0.000073499 17 16 -0.001161669 0.000099103 0.000014152 18 8 -0.000044067 -0.001357554 0.000497790 19 8 -0.000158463 0.000329028 -0.000376488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357554 RMS 0.000325095 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027911878 at pt 48 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 = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 5.44382 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478459 -0.361102 1.731449 2 6 0 -0.308606 0.843294 0.866385 3 6 0 0.504529 -1.441445 -0.179948 4 6 0 -0.059376 -1.527854 1.214921 5 1 0 -0.949589 -0.240626 2.700251 6 1 0 -0.128036 -2.492299 1.695898 7 6 0 1.092216 0.938478 0.320417 8 6 0 1.583467 -0.356481 -0.216077 9 1 0 0.815973 -2.410600 -0.617915 10 1 0 -0.665667 1.774702 1.341230 11 6 0 1.775747 2.086127 0.299024 12 1 0 1.394926 3.016783 0.692929 13 1 0 2.773132 2.178542 -0.106789 14 6 0 2.805847 -0.580627 -0.698327 15 1 0 3.581168 0.172686 -0.736765 16 1 0 3.125062 -1.535920 -1.092202 17 16 0 -1.296003 0.481801 -0.693731 18 8 0 -2.681958 0.301218 -0.289120 19 8 0 -0.542397 -0.993673 -1.072632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492566 0.000000 3 C 2.405586 2.641218 0.000000 4 C 1.343035 2.409550 1.507021 0.000000 5 H 1.083999 2.224591 3.442669 2.157694 0.000000 6 H 2.160107 3.441929 2.241256 1.079911 2.598790 7 C 2.479303 1.506467 2.501954 2.865152 3.350054 8 C 2.836268 2.488196 1.530542 2.473621 3.864552 9 H 3.375724 3.749086 1.108185 2.214670 4.340072 10 H 2.179214 1.104759 3.745256 3.360121 2.447262 11 C 3.622460 2.492200 3.780102 4.155406 4.313598 12 H 3.999775 2.766977 4.629310 4.800124 4.487405 13 H 4.516831 3.496722 4.272730 4.848442 5.252666 14 C 4.091292 3.765062 2.511133 3.573130 5.076341 15 H 4.780961 4.260299 3.518689 4.467043 5.701900 16 H 4.726369 4.613761 2.776387 3.932369 5.715179 17 S 2.694506 1.881380 2.684169 3.034948 3.487265 18 O 3.062152 2.694780 3.633523 3.533493 3.497290 19 O 2.875258 2.681212 1.446873 2.398240 3.868790 6 7 8 9 10 6 H 0.000000 7 C 3.892454 0.000000 8 C 3.338654 1.485285 0.000000 9 H 2.500311 3.488997 2.229333 0.000000 10 H 4.315337 2.198064 3.467816 4.852861 0.000000 11 C 5.151469 1.335952 2.503724 4.688549 2.672767 12 H 5.803046 2.133014 3.498678 5.613375 2.491808 13 H 5.786469 2.132075 2.802426 5.015172 3.753024 14 C 4.241989 2.506402 1.333049 2.704601 4.664631 15 H 5.174765 2.810508 2.131184 3.786001 4.992006 16 H 4.389853 3.500086 2.129598 2.514340 5.590298 17 S 3.989956 2.634509 3.036810 3.582203 2.491983 18 O 4.273939 3.875826 4.316451 4.438196 2.982385 19 O 3.175269 2.888902 2.378865 2.014850 3.675028 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.080741 1.800457 0.000000 14 C 3.027770 4.107024 2.822057 0.000000 15 H 2.827306 3.861678 2.252388 1.081703 0.000000 16 H 4.107965 5.187211 3.859031 1.081490 1.803803 17 S 3.604867 3.948424 4.447616 4.237210 4.887146 18 O 4.837659 4.995968 5.771966 5.573249 6.280418 19 O 4.091503 4.791053 4.689194 3.394326 4.298487 16 17 18 19 16 H 0.000000 17 S 4.876042 0.000000 18 O 6.143410 1.455057 0.000000 19 O 3.707380 1.699563 2.620754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349136 0.9857105 0.8708272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0660658114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000566 0.000010 0.000454 Rot= 1.000000 0.000019 0.000144 0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338425905629E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059885 0.000306484 -0.000172018 2 6 0.000039745 0.000243364 -0.000304178 3 6 -0.000081044 0.000153347 -0.000186193 4 6 -0.000072355 0.000262997 -0.000155871 5 1 0.000017829 0.000033013 -0.000018140 6 1 -0.000007811 0.000024740 -0.000009600 7 6 0.000207282 0.000186568 -0.000138279 8 6 0.000153663 -0.000002720 -0.000101920 9 1 -0.000015849 0.000010744 -0.000012275 10 1 0.000010665 0.000023300 -0.000035554 11 6 0.000397694 -0.000231787 0.000326354 12 1 0.000049705 -0.000022284 0.000030953 13 1 0.000016057 -0.000041159 0.000064445 14 6 0.000080459 -0.000231365 0.000405832 15 1 0.000003028 -0.000046688 0.000053253 16 1 0.000000584 -0.000018890 0.000050443 17 16 -0.000929513 -0.000040167 0.000020896 18 8 0.000043150 -0.000938828 0.000523820 19 8 0.000026826 0.000329331 -0.000341966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938828 RMS 0.000243894 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032150938 at pt 72 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 = 0.30230 NET REACTION COORDINATE UP TO THIS POINT = 5.74612 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477815 -0.352452 1.726190 2 6 0 -0.307404 0.850080 0.857921 3 6 0 0.502167 -1.437396 -0.185018 4 6 0 -0.062497 -1.520731 1.210008 5 1 0 -0.946709 -0.229386 2.695663 6 1 0 -0.132794 -2.484466 1.692193 7 6 0 1.095825 0.940220 0.316869 8 6 0 1.585130 -0.356492 -0.217210 9 1 0 0.811150 -2.407793 -0.621936 10 1 0 -0.662405 1.783463 1.330421 11 6 0 1.788089 2.082746 0.307189 12 1 0 1.411074 3.014300 0.702510 13 1 0 2.789331 2.169634 -0.090304 14 6 0 2.810717 -0.587692 -0.687790 15 1 0 3.590196 0.161534 -0.720588 16 1 0 3.128494 -1.545279 -1.077213 17 16 0 -1.304333 0.481453 -0.694021 18 8 0 -2.683881 0.281024 -0.275541 19 8 0 -0.540569 -0.986127 -1.080513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492989 0.000000 3 C 2.406281 2.641150 0.000000 4 C 1.343060 2.409293 1.507279 0.000000 5 H 1.083921 2.225142 3.443378 2.157909 0.000000 6 H 2.160018 3.441757 2.241306 1.079920 2.598999 7 C 2.476596 1.506623 2.501475 2.862811 3.346428 8 C 2.834178 2.488656 1.530425 2.471251 3.861501 9 H 3.376323 3.748984 1.108169 2.214985 4.340736 10 H 2.180101 1.104755 3.745226 3.360370 2.448730 11 C 3.616362 2.492762 3.779850 4.150277 4.304635 12 H 3.993850 2.767881 4.629408 4.795359 4.478091 13 H 4.509414 3.497160 4.272091 4.841749 5.241651 14 C 4.086207 3.765513 2.510813 3.567571 5.068963 15 H 4.774895 4.261112 3.518429 4.460873 5.692723 16 H 4.720950 4.613879 2.775832 3.926118 5.707315 17 S 2.689972 1.881030 2.684121 3.029228 3.481831 18 O 3.045480 2.693734 3.621058 3.510674 3.479417 19 O 2.878031 2.680214 1.446669 2.400175 3.872610 6 7 8 9 10 6 H 0.000000 7 C 3.889664 0.000000 8 C 3.335469 1.485302 0.000000 9 H 2.500420 3.488780 2.229503 0.000000 10 H 4.315852 2.197661 3.467849 4.852802 0.000000 11 C 5.144652 1.335922 2.503211 4.688563 2.672357 12 H 5.796501 2.133051 3.498344 5.613658 2.491695 13 H 5.777262 2.131951 2.801342 5.014846 3.752608 14 C 4.233949 2.506932 1.333028 2.704695 4.664560 15 H 5.165606 2.811504 2.131204 3.786063 4.992184 16 H 4.380374 3.500416 2.129505 2.514218 5.590003 17 S 3.982862 2.644451 3.046062 3.581648 2.491118 18 O 4.245934 3.882224 4.316744 4.423230 2.987106 19 O 3.177923 2.888126 2.379144 2.014589 3.673972 11 12 13 14 15 11 C 0.000000 12 H 1.079913 0.000000 13 H 1.080757 1.800446 0.000000 14 C 3.027703 4.106857 2.821399 0.000000 15 H 2.827538 3.861612 2.251912 1.081667 0.000000 16 H 4.108019 5.187167 3.858705 1.081483 1.803764 17 S 3.623483 3.967247 4.469062 4.251675 4.905045 18 O 4.856366 5.019565 5.792859 5.578102 6.290976 19 O 4.094673 4.794944 4.693355 3.397661 4.302312 16 17 18 19 16 H 0.000000 17 S 4.889216 0.000000 18 O 6.145060 1.455489 0.000000 19 O 3.711426 1.698970 2.616760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428247 0.9833180 0.8688247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0866230424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 0.000149 0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339615909130E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003736 0.000196380 -0.000134840 2 6 0.000029574 0.000164838 -0.000207757 3 6 -0.000045803 0.000106128 -0.000123009 4 6 -0.000100133 0.000171634 -0.000123563 5 1 0.000003508 0.000021006 -0.000013511 6 1 -0.000013803 0.000015998 -0.000009509 7 6 0.000148822 0.000123208 -0.000086457 8 6 0.000126335 -0.000017392 -0.000042754 9 1 -0.000010952 0.000008430 -0.000007893 10 1 0.000008663 0.000014198 -0.000025490 11 6 0.000241301 -0.000157696 0.000160689 12 1 0.000030686 -0.000013123 0.000012849 13 1 0.000000199 -0.000029033 0.000039660 14 6 0.000048871 -0.000151623 0.000285682 15 1 -0.000000686 -0.000031545 0.000036127 16 1 -0.000000176 -0.000010997 0.000034893 17 16 -0.000672788 -0.000068968 0.000044140 18 8 0.000133912 -0.000615924 0.000424074 19 8 0.000076207 0.000274480 -0.000263331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672788 RMS 0.000172020 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038879510 at pt 96 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 6.04880 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478550 -0.344566 1.720524 2 6 0 -0.305971 0.856537 0.850043 3 6 0 0.499975 -1.433483 -0.190051 4 6 0 -0.067332 -1.514309 1.204285 5 1 0 -0.946494 -0.219336 2.690108 6 1 0 -0.140854 -2.477655 1.686805 7 6 0 1.099371 0.941699 0.313475 8 6 0 1.587227 -0.356949 -0.217242 9 1 0 0.806428 -2.404998 -0.626169 10 1 0 -0.658740 1.791804 1.320443 11 6 0 1.798807 2.079867 0.312216 12 1 0 1.424931 3.012682 0.707427 13 1 0 2.803238 2.161543 -0.078289 14 6 0 2.815899 -0.594875 -0.676282 15 1 0 3.599288 0.150453 -0.703383 16 1 0 3.132412 -1.554641 -1.061321 17 16 0 -1.312331 0.481121 -0.693959 18 8 0 -2.684593 0.261248 -0.259997 19 8 0 -0.537292 -0.977285 -1.089352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493375 0.000000 3 C 2.406978 2.641124 0.000000 4 C 1.343094 2.409013 1.507495 0.000000 5 H 1.083858 2.225671 3.444088 2.158137 0.000000 6 H 2.159918 3.441551 2.241326 1.079939 2.599169 7 C 2.474691 1.506700 2.500860 2.861242 3.343942 8 C 2.832406 2.489145 1.530288 2.469369 3.858933 9 H 3.376909 3.748899 1.108131 2.215252 4.341376 10 H 2.180965 1.104738 3.745222 3.360601 2.450198 11 C 3.612141 2.493168 3.779267 4.146849 4.298533 12 H 3.990078 2.768632 4.629189 4.792427 4.472205 13 H 4.504047 3.497431 4.271033 4.837050 5.233842 14 C 4.081755 3.765945 2.510615 3.562991 5.062531 15 H 4.769605 4.261776 3.518254 4.455865 5.684775 16 H 4.716141 4.614062 2.775521 3.920836 5.700328 17 S 2.684525 1.880861 2.684043 3.022431 3.475110 18 O 3.025904 2.691542 3.608113 3.485223 3.457610 19 O 2.880831 2.679116 1.446645 2.402088 3.876371 6 7 8 9 10 6 H 0.000000 7 C 3.887952 0.000000 8 C 3.333025 1.485311 0.000000 9 H 2.500494 3.488427 2.229658 0.000000 10 H 4.316330 2.197184 3.467850 4.852747 0.000000 11 C 5.140310 1.335904 2.502631 4.688218 2.671898 12 H 5.792639 2.133110 3.497966 5.613580 2.491589 13 H 5.771083 2.131821 2.800141 5.014052 3.752126 14 C 4.227461 2.507418 1.333027 2.705001 4.664361 15 H 5.158354 2.812411 2.131239 3.786339 4.992064 16 H 4.372462 3.500719 2.129444 2.514491 5.589662 17 S 3.974261 2.653933 3.055660 3.580980 2.490560 18 O 4.214527 3.887193 4.316531 4.407967 2.990731 19 O 3.180459 2.886016 2.378860 2.014568 3.672835 11 12 13 14 15 11 C 0.000000 12 H 1.079870 0.000000 13 H 1.080762 1.800422 0.000000 14 C 3.027515 4.106569 2.820567 0.000000 15 H 2.827686 3.861420 2.251426 1.081641 0.000000 16 H 4.107889 5.186945 3.858073 1.081474 1.803730 17 S 3.639719 3.983125 4.487848 4.266188 4.922747 18 O 4.871927 5.039294 5.810372 5.582262 6.300479 19 O 4.094866 4.795682 4.693999 3.400111 4.304888 16 17 18 19 16 H 0.000000 17 S 4.902552 0.000000 18 O 6.146309 1.455943 0.000000 19 O 3.714950 1.698225 2.613943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508521 0.9813730 0.8670438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1246681325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 0.000151 0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340378964984E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010495 0.000092655 -0.000080933 2 6 0.000016123 0.000087196 -0.000111231 3 6 -0.000024613 0.000067075 -0.000081666 4 6 -0.000074773 0.000089353 -0.000084802 5 1 0.000000009 0.000009822 -0.000008065 6 1 -0.000010905 0.000009608 -0.000008725 7 6 0.000086071 0.000064934 -0.000051836 8 6 0.000105120 -0.000025672 -0.000020580 9 1 -0.000007389 0.000006868 -0.000006034 10 1 0.000006019 0.000005955 -0.000014132 11 6 0.000110651 -0.000081149 0.000035692 12 1 0.000015155 -0.000006071 0.000000476 13 1 -0.000008077 -0.000015964 0.000017632 14 6 0.000006336 -0.000087021 0.000204282 15 1 -0.000007211 -0.000022220 0.000025331 16 1 -0.000002219 -0.000004084 0.000024517 17 16 -0.000443753 -0.000050609 0.000076815 18 8 0.000186208 -0.000334272 0.000241689 19 8 0.000057742 0.000193595 -0.000158430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443753 RMS 0.000106260 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056467658 at pt 145 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 = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 6.35141 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479265 -0.339071 1.715019 2 6 0 -0.304164 0.861699 0.844021 3 6 0 0.497759 -1.429771 -0.196062 4 6 0 -0.072730 -1.509811 1.197225 5 1 0 -0.946440 -0.212834 2.684792 6 1 0 -0.150221 -2.473392 1.678688 7 6 0 1.102289 0.942865 0.309649 8 6 0 1.589686 -0.358008 -0.216068 9 1 0 0.801440 -2.401840 -0.632754 10 1 0 -0.654320 1.798254 1.313724 11 6 0 1.806003 2.078372 0.310792 12 1 0 1.434170 3.012882 0.703813 13 1 0 2.812209 2.155920 -0.075948 14 6 0 2.822292 -0.602968 -0.660701 15 1 0 3.609755 0.138279 -0.680247 16 1 0 3.138187 -1.564998 -1.040535 17 16 0 -1.319734 0.481758 -0.692781 18 8 0 -2.684461 0.242956 -0.244021 19 8 0 -0.533511 -0.966830 -1.098863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493703 0.000000 3 C 2.407578 2.641153 0.000000 4 C 1.343135 2.408812 1.507684 0.000000 5 H 1.083811 2.226113 3.444701 2.158326 0.000000 6 H 2.159841 3.441395 2.241364 1.079954 2.599294 7 C 2.473811 1.506735 2.500120 2.860782 3.342788 8 C 2.830197 2.489607 1.530158 2.467321 3.855904 9 H 3.377464 3.748855 1.108080 2.215562 4.341997 10 H 2.181706 1.104701 3.745248 3.360819 2.451456 11 C 3.610864 2.493478 3.778289 4.146137 4.296678 12 H 3.989908 2.769305 4.628586 4.792593 4.471781 13 H 4.501816 3.497589 4.269460 4.835434 5.230691 14 C 4.076024 3.766187 2.510567 3.557443 5.054490 15 H 4.762903 4.262099 3.518200 4.449920 5.675004 16 H 4.709771 4.614130 2.775479 3.914154 5.691273 17 S 2.679114 1.880824 2.684019 3.015541 3.468401 18 O 3.006573 2.689329 3.595392 3.459844 3.436045 19 O 2.883567 2.677857 1.446679 2.403990 3.880086 6 7 8 9 10 6 H 0.000000 7 C 3.887655 0.000000 8 C 3.330500 1.485330 0.000000 9 H 2.500709 3.487934 2.229845 0.000000 10 H 4.316743 2.196709 3.467750 4.852711 0.000000 11 C 5.139699 1.335886 2.502063 4.687401 2.671615 12 H 5.793089 2.133186 3.497609 5.613018 2.491808 13 H 5.769339 2.131670 2.798934 5.012624 3.751791 14 C 4.219841 2.507906 1.333049 2.705654 4.663802 15 H 5.150031 2.813297 2.131300 3.786963 4.991370 16 H 4.362681 3.501037 2.129419 2.515348 5.589017 17 S 3.965418 2.661519 3.065484 3.580241 2.490381 18 O 4.183029 3.890488 4.316280 4.392900 2.994493 19 O 3.182991 2.882132 2.378646 2.014598 3.671629 11 12 13 14 15 11 C 0.000000 12 H 1.079831 0.000000 13 H 1.080755 1.800390 0.000000 14 C 3.027578 4.106477 2.820196 0.000000 15 H 2.828363 3.861623 2.252140 1.081632 0.000000 16 H 4.107913 5.186850 3.857710 1.081464 1.803701 17 S 3.650557 3.992625 4.500695 4.281827 4.941457 18 O 4.882708 5.053118 5.822462 5.586908 6.310183 19 O 4.090686 4.791609 4.689538 3.403791 4.308498 16 17 18 19 16 H 0.000000 17 S 4.917643 0.000000 18 O 6.148688 1.456328 0.000000 19 O 3.720561 1.697486 2.611690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586552 0.9800094 0.8654164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737203617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 0.000152 0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340756689865E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004364 0.000003986 -0.000028556 2 6 -0.000000205 0.000017798 -0.000030241 3 6 -0.000001197 0.000035420 -0.000050749 4 6 -0.000026791 0.000023673 -0.000040780 5 1 0.000000586 0.000000577 -0.000002566 6 1 -0.000004024 0.000005024 -0.000006467 7 6 0.000028103 0.000005586 -0.000028839 8 6 0.000120970 -0.000035505 -0.000029860 9 1 -0.000003319 0.000006106 -0.000004516 10 1 0.000002540 -0.000000249 -0.000003626 11 6 0.000015739 -0.000009331 -0.000040848 12 1 0.000003526 -0.000001609 -0.000006516 13 1 -0.000006593 -0.000003265 -0.000000040 14 6 -0.000066084 -0.000020253 0.000144485 15 1 -0.000021744 -0.000018203 0.000017785 16 1 -0.000007438 0.000004498 0.000017429 17 16 -0.000237947 -0.000028949 0.000089281 18 8 0.000183649 -0.000085076 0.000051926 19 8 0.000015866 0.000099770 -0.000047301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237947 RMS 0.000055925 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 44 Maximum DWI gradient std dev = 0.124532312 at pt 295 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 = 0.29886 NET REACTION COORDINATE UP TO THIS POINT = 6.65027 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000716 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520197 -0.367801 1.748358 2 6 0 -0.142804 0.825705 1.165925 3 6 0 0.750080 -1.560528 0.091034 4 6 0 -0.066330 -1.598345 1.202650 5 1 0 -1.264053 -0.386625 2.547755 6 1 0 -0.476647 -2.533851 1.571249 7 6 0 1.104520 0.915500 0.378308 8 6 0 1.612669 -0.375522 -0.159554 9 1 0 0.951212 -2.456048 -0.498990 10 1 0 -0.564742 1.768235 1.520323 11 6 0 1.728241 2.088677 0.192627 12 1 0 1.368057 3.023635 0.593976 13 1 0 2.647530 2.196127 -0.362854 14 6 0 2.782466 -0.510740 -0.799661 15 1 0 3.465626 0.308204 -0.975918 16 1 0 3.140951 -1.452209 -1.191214 17 16 0 -1.350512 0.372466 -0.776971 18 8 0 -2.708138 0.490906 -0.349888 19 8 0 -0.614515 -0.827449 -1.164610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380619 0.000000 3 C 2.404771 2.765274 0.000000 4 C 1.420574 2.425534 1.379726 0.000000 5 H 1.092114 2.153230 3.386777 2.170740 0.000000 6 H 2.173715 3.400347 2.154821 1.086000 2.486796 7 C 2.482660 1.477911 2.517711 2.893069 3.465858 8 C 2.861696 2.506298 1.486974 2.483935 3.950339 9 H 3.402409 3.839103 1.091118 2.160237 4.297972 10 H 2.148635 1.091784 3.853866 3.418069 2.487584 11 C 3.675603 2.458296 3.779393 4.223122 4.541759 12 H 4.049683 2.727768 4.652890 4.877565 4.730235 13 H 4.589709 3.464273 4.233058 4.920758 5.517494 14 C 4.173777 3.769193 2.454788 3.647982 5.253087 15 H 4.874982 4.228010 3.464785 4.566815 5.938765 16 H 4.818819 4.639832 2.715171 4.004821 5.875322 17 S 2.759475 2.332130 2.983686 3.074430 3.411378 18 O 3.150730 2.998452 4.045005 3.708705 3.354367 19 O 2.950517 2.896001 1.994033 2.549256 3.794454 6 7 8 9 10 6 H 0.000000 7 C 3.977590 0.000000 8 C 3.466887 1.488035 0.000000 9 H 2.516092 3.487189 2.209374 0.000000 10 H 4.303290 2.194947 3.486947 4.921413 0.000000 11 C 5.303762 1.341584 2.491919 4.662256 2.668939 12 H 5.936635 2.135461 3.490259 5.603147 2.483920 13 H 5.989485 2.137804 2.779504 4.953661 3.748085 14 C 4.509547 2.497453 1.340316 2.688517 4.666889 15 H 5.486971 2.788827 2.137143 3.767072 4.960522 16 H 4.678478 3.495210 2.135233 2.506357 5.608552 17 S 3.837246 2.767081 3.117873 3.657280 2.800565 18 O 4.221312 3.904729 4.410929 4.700809 3.118237 19 O 3.227342 2.893708 2.484899 2.355182 3.734825 11 12 13 14 15 11 C 0.000000 12 H 1.079333 0.000000 13 H 1.079442 1.799262 0.000000 14 C 2.975397 4.053959 2.745202 0.000000 15 H 2.748470 3.773318 2.146947 1.080945 0.000000 16 H 4.055691 5.134514 3.773592 1.080828 1.803003 17 S 3.655711 4.037178 4.413793 4.226355 4.820674 18 O 4.746436 4.890906 5.620598 5.599315 6.208112 19 O 3.979245 4.674833 4.519487 3.431177 4.239442 16 17 18 19 16 H 0.000000 17 S 4.865621 0.000000 18 O 6.220560 1.428137 0.000000 19 O 3.807172 1.460052 2.604820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5526089 0.9380580 0.8570607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4257177624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= -0.008346 0.000052 -0.007841 Rot= 0.999999 -0.000732 -0.000756 -0.000747 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612809019344E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091325 0.000106359 0.000267916 2 6 0.001682359 0.000420094 0.002342978 3 6 0.002894170 -0.001171312 0.002474130 4 6 0.000171592 -0.000301493 0.000239548 5 1 -0.000064112 -0.000025014 -0.000134933 6 1 -0.000106226 0.000078284 -0.000094272 7 6 0.000149157 -0.000160112 0.000256431 8 6 0.000290826 -0.000329227 0.000436533 9 1 0.000293952 -0.000123492 0.000240260 10 1 0.000119995 0.000021526 0.000147779 11 6 -0.000117433 -0.000097888 -0.000177152 12 1 0.000008265 -0.000008288 0.000008452 13 1 -0.000044618 -0.000000004 -0.000073000 14 6 -0.000074481 0.000220098 -0.000193154 15 1 -0.000074377 0.000031458 -0.000116614 16 1 0.000029923 0.000016557 0.000031307 17 16 -0.002375392 -0.000224811 -0.002290698 18 8 -0.000277706 0.000503889 -0.000139756 19 8 -0.002414569 0.001043376 -0.003225755 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225755 RMS 0.000974846 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005699 at pt 19 Maximum DWI gradient std dev = 0.038461875 at pt 22 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520468 -0.364479 1.749614 2 6 0 -0.131992 0.826461 1.182697 3 6 0 0.768417 -1.568829 0.109892 4 6 0 -0.063505 -1.600887 1.201929 5 1 0 -1.272784 -0.388979 2.540808 6 1 0 -0.487592 -2.532404 1.565972 7 6 0 1.105793 0.914238 0.380181 8 6 0 1.614394 -0.377253 -0.156438 9 1 0 0.970432 -2.462668 -0.481888 10 1 0 -0.556185 1.770268 1.530911 11 6 0 1.727573 2.088133 0.191243 12 1 0 1.368543 3.023000 0.593977 13 1 0 2.644097 2.196154 -0.368921 14 6 0 2.782366 -0.509213 -0.801261 15 1 0 3.460620 0.311835 -0.985231 16 1 0 3.143439 -1.450978 -1.189707 17 16 0 -1.355901 0.371019 -0.783212 18 8 0 -2.709835 0.493549 -0.350483 19 8 0 -0.627669 -0.820539 -1.180278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375008 0.000000 3 C 2.408396 2.774718 0.000000 4 C 1.427403 2.428390 1.373195 0.000000 5 H 1.092047 2.150155 3.386429 2.173402 0.000000 6 H 2.175937 3.399312 2.150861 1.086324 2.482157 7 C 2.480966 1.477785 2.520416 2.892815 3.467609 8 C 2.861963 2.508401 1.485416 2.481488 3.951085 9 H 3.406579 3.847669 1.090854 2.155674 4.297546 10 H 2.146218 1.091771 3.863086 3.422813 2.489127 11 C 3.673897 2.456172 3.781530 4.223543 4.545183 12 H 4.047082 2.724514 4.656112 4.878595 4.733747 13 H 4.589064 3.462694 4.233502 4.920996 5.521901 14 C 4.175718 3.770093 2.451321 3.647396 5.256246 15 H 4.877073 4.227483 3.461813 4.567453 5.943838 16 H 4.821235 4.641495 2.709903 4.003359 5.877722 17 S 2.766607 2.360122 3.012203 3.082123 3.410808 18 O 3.152769 3.017738 4.069838 3.714796 3.347169 19 O 2.967111 2.922662 2.042922 2.569461 3.801171 6 7 8 9 10 6 H 0.000000 7 C 3.977978 0.000000 8 C 3.468387 1.488147 0.000000 9 H 2.514841 3.487833 2.206708 0.000000 10 H 4.303361 2.195254 3.488611 4.929470 0.000000 11 C 5.305299 1.341767 2.492353 4.662206 2.666702 12 H 5.937383 2.135796 3.490743 5.604331 2.480274 13 H 5.992541 2.137953 2.779904 4.951620 3.746004 14 C 4.515497 2.496580 1.340660 2.683484 4.667011 15 H 5.494243 2.787911 2.137824 3.761948 4.959106 16 H 4.684830 3.494394 2.135067 2.499297 5.609404 17 S 3.834382 2.776420 3.126565 3.678642 2.820037 18 O 4.215158 3.907667 4.415303 4.722378 3.131750 19 O 3.239134 2.906780 2.504315 2.395468 3.750725 11 12 13 14 15 11 C 0.000000 12 H 1.079385 0.000000 13 H 1.079569 1.799412 0.000000 14 C 2.973863 4.052421 2.743183 0.000000 15 H 2.746412 3.771088 2.144111 1.080737 0.000000 16 H 4.054258 5.133056 3.771552 1.080826 1.802754 17 S 3.661401 4.043791 4.416191 4.230885 4.821119 18 O 4.746235 4.891144 5.618166 5.601161 6.205678 19 O 3.986052 4.680345 4.523626 3.445129 4.246695 16 17 18 19 16 H 0.000000 17 S 4.871239 0.000000 18 O 6.224652 1.426676 0.000000 19 O 3.823454 1.451824 2.598230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5454193 0.9333044 0.8547615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0322318300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000026 -0.000019 0.000013 Rot= 1.000000 0.000031 0.000009 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534805439850E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086997 0.000310156 0.000363325 2 6 0.002617430 0.000399794 0.003766690 3 6 0.004342583 -0.001796610 0.004088084 4 6 0.000384578 -0.000434099 0.000225547 5 1 -0.000130507 -0.000039731 -0.000163387 6 1 -0.000176234 0.000073028 -0.000118343 7 6 0.000333066 -0.000295488 0.000543678 8 6 0.000554135 -0.000472314 0.000814705 9 1 0.000453145 -0.000182780 0.000384852 10 1 0.000203108 0.000041135 0.000249197 11 6 -0.000171826 -0.000154173 -0.000348288 12 1 0.000011299 -0.000015016 0.000001163 13 1 -0.000081141 0.000000348 -0.000127023 14 6 -0.000062774 0.000391025 -0.000384742 15 1 -0.000121803 0.000061360 -0.000195507 16 1 0.000052763 0.000031232 0.000034931 17 16 -0.003688292 -0.000590659 -0.003854712 18 8 -0.000549895 0.000879290 -0.000171868 19 8 -0.003882639 0.001793503 -0.005108302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108302 RMS 0.001554632 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004741 at pt 14 Maximum DWI gradient std dev = 0.026070921 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520791 -0.361871 1.751067 2 6 0 -0.121030 0.827147 1.199216 3 6 0 0.786322 -1.576526 0.128244 4 6 0 -0.061088 -1.603122 1.201848 5 1 0 -1.280844 -0.391068 2.534582 6 1 0 -0.497315 -2.531157 1.561330 7 6 0 1.107521 0.912816 0.382743 8 6 0 1.616763 -0.379086 -0.152645 9 1 0 0.991927 -2.470143 -0.462373 10 1 0 -0.545967 1.772069 1.543422 11 6 0 1.726877 2.087518 0.189602 12 1 0 1.368992 3.022321 0.593627 13 1 0 2.640148 2.196212 -0.375915 14 6 0 2.782327 -0.507484 -0.803139 15 1 0 3.455027 0.315949 -0.995605 16 1 0 3.146219 -1.449423 -1.188518 17 16 0 -1.361689 0.369804 -0.789652 18 8 0 -2.711865 0.496520 -0.350927 19 8 0 -0.640300 -0.814401 -1.196572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370443 0.000000 3 C 2.411947 2.783508 0.000000 4 C 1.433064 2.431010 1.368005 0.000000 5 H 1.091984 2.147654 3.386584 2.175559 0.000000 6 H 2.177694 3.398665 2.147738 1.086632 2.478128 7 C 2.479625 1.477601 2.522848 2.892495 3.469123 8 C 2.862438 2.510468 1.484047 2.479537 3.951893 9 H 3.410636 3.856381 1.090712 2.151789 4.297648 10 H 2.144167 1.091754 3.871798 3.426908 2.490302 11 C 3.672831 2.454101 3.783335 4.224013 4.548483 12 H 4.045207 2.721339 4.658914 4.879527 4.737104 13 H 4.589050 3.461139 4.233722 4.921479 5.526227 14 C 4.178010 3.770962 2.448339 3.647658 5.259591 15 H 4.879629 4.226907 3.459260 4.568884 5.948997 16 H 4.823991 4.643163 2.705389 4.003036 5.880516 17 S 2.774475 2.388304 3.040508 3.090319 3.411157 18 O 3.155316 3.037217 4.094440 3.721052 3.340927 19 O 2.984568 2.950276 2.090747 2.590365 3.809333 6 7 8 9 10 6 H 0.000000 7 C 3.978130 0.000000 8 C 3.469646 1.488280 0.000000 9 H 2.513352 3.488839 2.204285 0.000000 10 H 4.303538 2.195340 3.490202 4.938086 0.000000 11 C 5.306677 1.341950 2.492668 4.662349 2.664237 12 H 5.938069 2.136082 3.491114 5.605753 2.476350 13 H 5.995382 2.138133 2.780166 4.949644 3.743673 14 C 4.521285 2.495706 1.340958 2.678374 4.666933 15 H 5.501358 2.786911 2.138427 3.756795 4.957308 16 H 4.691178 3.493612 2.134922 2.492014 5.610147 17 S 3.832731 2.786821 3.136525 3.702961 2.841651 18 O 4.210437 3.911430 4.420749 4.746744 3.147490 19 O 3.251725 2.921027 2.524602 2.438174 3.769124 11 12 13 14 15 11 C 0.000000 12 H 1.079432 0.000000 13 H 1.079671 1.799530 0.000000 14 C 2.972129 4.050679 2.740932 0.000000 15 H 2.744025 3.768507 2.140895 1.080560 0.000000 16 H 4.052616 5.131381 3.769228 1.080825 1.802530 17 S 3.667250 4.050423 4.418331 4.235881 4.821418 18 O 4.746143 4.891343 5.615480 5.603452 6.203126 19 O 3.993262 4.686416 4.527539 3.458810 4.253208 16 17 18 19 16 H 0.000000 17 S 4.877491 0.000000 18 O 6.229398 1.425311 0.000000 19 O 3.839407 1.445105 2.593263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5379092 0.9282598 0.8523077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6159110526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000079 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430453248993E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100613 0.000307660 0.000460589 2 6 0.003121847 0.000330721 0.004450874 3 6 0.004967826 -0.001981242 0.004836443 4 6 0.000435445 -0.000466070 0.000316601 5 1 -0.000151384 -0.000041770 -0.000161841 6 1 -0.000186602 0.000064384 -0.000117261 7 6 0.000550569 -0.000404489 0.000859567 8 6 0.000836799 -0.000564414 0.001173373 9 1 0.000567384 -0.000213634 0.000506268 10 1 0.000275300 0.000042016 0.000335740 11 6 -0.000207048 -0.000199852 -0.000502708 12 1 0.000011359 -0.000018632 -0.000011337 13 1 -0.000110350 0.000000606 -0.000173498 14 6 -0.000039004 0.000527732 -0.000552217 15 1 -0.000157877 0.000085615 -0.000255796 16 1 0.000069379 0.000045493 0.000028164 17 16 -0.004613754 -0.000632853 -0.004806837 18 8 -0.000801947 0.001180122 -0.000137067 19 8 -0.004467328 0.001938606 -0.006249056 ------------------------------------------------------------------- Cartesian Forces: Max 0.006249056 RMS 0.001862306 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003325 at pt 67 Maximum DWI gradient std dev = 0.014758003 at pt 24 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90936 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521156 -0.359946 1.752723 2 6 0 -0.109972 0.827619 1.215419 3 6 0 0.803627 -1.583517 0.146088 4 6 0 -0.059036 -1.605082 1.202366 5 1 0 -1.288170 -0.392896 2.529179 6 1 0 -0.505668 -2.530182 1.557418 7 6 0 1.109807 0.911216 0.386113 8 6 0 1.619849 -0.380999 -0.148091 9 1 0 1.015317 -2.478196 -0.440649 10 1 0 -0.534151 1.773517 1.557779 11 6 0 1.726143 2.086828 0.187650 12 1 0 1.369327 3.021632 0.592725 13 1 0 2.635650 2.196267 -0.383914 14 6 0 2.782351 -0.505534 -0.805338 15 1 0 3.448842 0.320562 -1.007001 16 1 0 3.149215 -1.447472 -1.187880 17 16 0 -1.367880 0.368782 -0.796341 18 8 0 -2.714237 0.499863 -0.351203 19 8 0 -0.652362 -0.809000 -1.213377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366776 0.000000 3 C 2.415254 2.791363 0.000000 4 C 1.437641 2.433268 1.363956 0.000000 5 H 1.091916 2.145640 3.387080 2.177291 0.000000 6 H 2.179062 3.398288 2.145293 1.086901 2.474796 7 C 2.478611 1.477361 2.524886 2.892095 3.470408 8 C 2.863117 2.512408 1.482839 2.478057 3.952783 9 H 3.414471 3.864873 1.090653 2.148502 4.298186 10 H 2.142390 1.091725 3.879717 3.430304 2.491086 11 C 3.672397 2.452189 3.784732 4.224537 4.551688 12 H 4.044080 2.718412 4.661212 4.880406 4.740374 13 H 4.589648 3.459697 4.233672 4.922181 5.530483 14 C 4.180673 3.771775 2.445937 3.648748 5.263158 15 H 4.882627 4.226276 3.457209 4.571062 5.954231 16 H 4.827161 4.644801 2.701807 4.003872 5.883795 17 S 2.783112 2.416618 3.068401 3.099039 3.412564 18 O 3.158383 3.056784 4.118633 3.727528 3.335759 19 O 3.002767 2.978549 2.137270 2.611818 3.818915 6 7 8 9 10 6 H 0.000000 7 C 3.978057 0.000000 8 C 3.470674 1.488401 0.000000 9 H 2.511648 3.490068 2.202109 0.000000 10 H 4.303794 2.195214 3.491655 4.946881 0.000000 11 C 5.307921 1.342133 2.492828 4.662561 2.661644 12 H 5.938761 2.136327 3.491341 5.607253 2.472317 13 H 5.997998 2.138340 2.780245 4.947656 3.741194 14 C 4.526908 2.494823 1.341228 2.673351 4.666646 15 H 5.508279 2.785808 2.138955 3.751778 4.955140 16 H 4.697562 3.492857 2.134827 2.484806 5.610758 17 S 3.832439 2.798458 3.147845 3.729803 2.865356 18 O 4.207349 3.916141 4.427356 4.773512 3.165309 19 O 3.265163 2.936452 2.545774 2.482836 3.789812 11 12 13 14 15 11 C 0.000000 12 H 1.079472 0.000000 13 H 1.079753 1.799618 0.000000 14 C 2.970176 4.048717 2.738402 0.000000 15 H 2.741274 3.765539 2.137239 1.080422 0.000000 16 H 4.050741 5.129468 3.766556 1.080822 1.802342 17 S 3.673268 4.057021 4.420187 4.241336 4.821568 18 O 4.746135 4.891403 5.612500 5.606206 6.200465 19 O 4.000748 4.692864 4.531077 3.472152 4.258917 16 17 18 19 16 H 0.000000 17 S 4.884284 0.000000 18 O 6.234759 1.424082 0.000000 19 O 3.854904 1.439811 2.589941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301464 0.9229388 0.8497151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1799236171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000126 -0.000026 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313664605153E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106423 0.000232640 0.000525118 2 6 0.003308761 0.000212098 0.004653733 3 6 0.005052490 -0.001919476 0.005062612 4 6 0.000429922 -0.000444130 0.000414435 5 1 -0.000150168 -0.000038471 -0.000144669 6 1 -0.000169698 0.000051225 -0.000102197 7 6 0.000759847 -0.000478622 0.001147224 8 6 0.001090995 -0.000605653 0.001461181 9 1 0.000628672 -0.000219483 0.000588112 10 1 0.000325581 0.000034428 0.000394579 11 6 -0.000229544 -0.000233837 -0.000626579 12 1 0.000008019 -0.000019463 -0.000028428 13 1 -0.000131571 -0.000000784 -0.000205952 14 6 -0.000019116 0.000623970 -0.000682181 15 1 -0.000182723 0.000099906 -0.000291543 16 1 0.000077120 0.000058371 0.000012024 17 16 -0.005143230 -0.000615211 -0.005318119 18 8 -0.000978628 0.001395324 -0.000082217 19 8 -0.004570305 0.001867168 -0.006777133 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777133 RMS 0.001987785 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010086044 at pt 47 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21252 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521535 -0.358594 1.754543 2 6 0 -0.098907 0.827799 1.231247 3 6 0 0.820264 -1.589809 0.163470 4 6 0 -0.057246 -1.606813 1.203386 5 1 0 -1.294812 -0.394502 2.524533 6 1 0 -0.512713 -2.529487 1.554223 7 6 0 1.112663 0.909453 0.390284 8 6 0 1.623627 -0.382963 -0.142809 9 1 0 1.040021 -2.486518 -0.417167 10 1 0 -0.521037 1.774570 1.573620 11 6 0 1.725361 2.086071 0.185400 12 1 0 1.369465 3.020973 0.591142 13 1 0 2.630671 2.196272 -0.392771 14 6 0 2.782413 -0.503391 -0.807844 15 1 0 3.442155 0.325565 -1.019164 16 1 0 3.152270 -1.445123 -1.187985 17 16 0 -1.374413 0.367868 -0.803266 18 8 0 -2.716881 0.503561 -0.351333 19 8 0 -0.663923 -0.804152 -1.230526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363811 0.000000 3 C 2.418228 2.798187 0.000000 4 C 1.441314 2.435127 1.360786 0.000000 5 H 1.091848 2.144014 3.387761 2.178691 0.000000 6 H 2.180133 3.398075 2.143365 1.087136 2.472113 7 C 2.477852 1.477088 2.526510 2.891611 3.471491 8 C 2.863958 2.514179 1.481781 2.476971 3.953749 9 H 3.418017 3.872870 1.090651 2.145709 4.299020 10 H 2.140823 1.091691 3.886729 3.433063 2.491553 11 C 3.672484 2.450510 3.785733 4.225088 4.554802 12 H 4.043619 2.715854 4.663028 4.881264 4.743610 13 H 4.590719 3.458432 4.233366 4.923014 5.534635 14 C 4.183643 3.772528 2.444132 3.650513 5.266911 15 H 4.885935 4.225602 3.455661 4.573797 5.959458 16 H 4.830720 4.646397 2.699188 4.005720 5.887540 17 S 2.792407 2.444934 3.095754 3.108207 3.414937 18 O 3.161893 3.076277 4.142296 3.734232 3.331577 19 O 3.021495 3.007131 2.182498 2.633677 3.829661 6 7 8 9 10 6 H 0.000000 7 C 3.977802 0.000000 8 C 3.471517 1.488493 0.000000 9 H 2.509822 3.491400 2.200184 0.000000 10 H 4.304109 2.194923 3.492944 4.955502 0.000000 11 C 5.309051 1.342314 2.492830 4.662762 2.659039 12 H 5.939505 2.136540 3.491426 5.608714 2.468356 13 H 6.000370 2.138557 2.780120 4.945632 3.738688 14 C 4.532359 2.493934 1.341477 2.668586 4.666183 15 H 5.514946 2.784601 2.139405 3.747060 4.952680 16 H 4.704003 3.492128 2.134789 2.477955 5.611245 17 S 3.833399 2.811303 3.160411 3.758468 2.890787 18 O 4.205815 3.921753 4.435021 4.802001 3.184751 19 O 3.279402 2.952918 2.567764 2.528899 3.812277 11 12 13 14 15 11 C 0.000000 12 H 1.079504 0.000000 13 H 1.079821 1.799682 0.000000 14 C 2.968031 4.046569 2.735597 0.000000 15 H 2.738200 3.762227 2.133171 1.080317 0.000000 16 H 4.048653 5.127347 3.763533 1.080814 1.802185 17 S 3.679441 4.063522 4.421794 4.247154 4.821590 18 O 4.746149 4.891201 5.609215 5.609330 6.197693 19 O 4.008356 4.699438 4.534173 3.485161 4.263896 16 17 18 19 16 H 0.000000 17 S 4.891401 0.000000 18 O 6.240536 1.422981 0.000000 19 O 3.869882 1.435611 2.587997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222436 0.9174012 0.8470185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7309071306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193297591858E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101118 0.000139249 0.000559782 2 6 0.003293435 0.000081583 0.004569494 3 6 0.004846942 -0.001743591 0.004989673 4 6 0.000409535 -0.000402764 0.000497060 5 1 -0.000138701 -0.000033539 -0.000123301 6 1 -0.000142225 0.000037943 -0.000082666 7 6 0.000936575 -0.000519674 0.001377268 8 6 0.001291051 -0.000610850 0.001665803 9 1 0.000645341 -0.000206777 0.000631247 10 1 0.000353020 0.000022313 0.000424846 11 6 -0.000245145 -0.000256368 -0.000713285 12 1 0.000001801 -0.000018324 -0.000047274 13 1 -0.000144631 -0.000003552 -0.000223818 14 6 -0.000010673 0.000678389 -0.000770274 15 1 -0.000196570 0.000105653 -0.000305713 16 1 0.000076518 0.000068157 -0.000009312 17 16 -0.005377105 -0.000593837 -0.005521517 18 8 -0.001075361 0.001532735 -0.000029846 19 8 -0.004422689 0.001723255 -0.006888166 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888166 RMS 0.002001410 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= -0.0003998799 Current lowest Hessian eigenvalue = 0.0000626536 Pt 27 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007778754 at pt 47 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51570 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521897 -0.357715 1.756495 2 6 0 -0.087904 0.827662 1.246673 3 6 0 0.836251 -1.595456 0.180450 4 6 0 -0.055612 -1.608367 1.204832 5 1 0 -1.300856 -0.395929 2.520526 6 1 0 -0.518574 -2.529058 1.551682 7 6 0 1.116071 0.907556 0.395205 8 6 0 1.628042 -0.384952 -0.136861 9 1 0 1.065477 -2.494834 -0.392409 10 1 0 -0.506971 1.775212 1.590536 11 6 0 1.724520 2.085256 0.182887 12 1 0 1.369320 3.020375 0.588799 13 1 0 2.625300 2.196187 -0.402284 14 6 0 2.782483 -0.501105 -0.810623 15 1 0 3.435075 0.330829 -1.031824 16 1 0 3.155220 -1.442413 -1.188957 17 16 0 -1.381237 0.367001 -0.810404 18 8 0 -2.719721 0.507586 -0.351345 19 8 0 -0.675069 -0.799698 -1.247898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361391 0.000000 3 C 2.420844 2.803996 0.000000 4 C 1.444259 2.436602 1.358287 0.000000 5 H 1.091780 2.142692 3.388517 2.179838 0.000000 6 H 2.180983 3.397951 2.141831 1.087340 2.469992 7 C 2.477288 1.476799 2.527743 2.891056 3.472405 8 C 2.864922 2.515764 1.480858 2.476202 3.954779 9 H 3.421231 3.880187 1.090684 2.143325 4.300015 10 H 2.139426 1.091655 3.892813 3.435273 2.491785 11 C 3.672974 2.449095 3.786380 4.225648 4.557822 12 H 4.043724 2.713723 4.664419 4.882129 4.746846 13 H 4.592122 3.457368 4.232828 4.923895 5.538645 14 C 4.186834 3.773222 2.442877 3.652790 5.270795 15 H 4.889421 4.224899 3.454572 4.576899 5.964597 16 H 4.834608 4.647944 2.697464 4.008392 5.891689 17 S 2.802258 2.473153 3.122544 3.117778 3.418131 18 O 3.165781 3.095573 4.165396 3.741179 3.328237 19 O 3.040589 3.035777 2.226543 2.655853 3.841309 6 7 8 9 10 6 H 0.000000 7 C 3.977413 0.000000 8 C 3.472223 1.488552 0.000000 9 H 2.507963 3.492728 2.198496 0.000000 10 H 4.304461 2.194517 3.494065 4.963663 0.000000 11 C 5.310081 1.342486 2.492685 4.662888 2.656530 12 H 5.940327 2.136731 3.491385 5.610046 2.464624 13 H 6.002488 2.138769 2.779793 4.943563 3.736264 14 C 4.537627 2.493045 1.341708 2.664201 4.665585 15 H 5.521304 2.783308 2.139782 3.742755 4.950024 16 H 4.710484 3.491425 2.134806 2.471660 5.611624 17 S 3.835466 2.825285 3.174091 3.788301 2.917518 18 O 4.205682 3.928182 4.443611 4.831556 3.205315 19 O 3.294363 2.970300 2.590509 2.575820 3.836029 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.079878 1.799727 0.000000 14 C 2.965739 4.044284 2.732550 0.000000 15 H 2.734874 3.758645 2.128758 1.080241 0.000000 16 H 4.046394 5.125068 3.760196 1.080801 1.802054 17 S 3.685750 4.069855 4.423213 4.253253 4.821534 18 O 4.746128 4.890627 5.605642 5.612721 6.194821 19 O 4.015984 4.705946 4.536829 3.497861 4.268262 16 17 18 19 16 H 0.000000 17 S 4.898644 0.000000 18 O 6.246520 1.421985 0.000000 19 O 3.884285 1.432222 2.587160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142820 0.9117024 0.8442443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2741605260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000187 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746421753831E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083408 0.000054741 0.000570508 2 6 0.003157952 -0.000037253 0.004328924 3 6 0.004510131 -0.001532799 0.004760845 4 6 0.000396734 -0.000359908 0.000557611 5 1 -0.000123641 -0.000028704 -0.000103405 6 1 -0.000113239 0.000026438 -0.000063658 7 6 0.001068941 -0.000531947 0.001537405 8 6 0.001429480 -0.000592230 0.001789735 9 1 0.000629917 -0.000183386 0.000642150 10 1 0.000360687 0.000009048 0.000431152 11 6 -0.000256906 -0.000268629 -0.000760768 12 1 -0.000006260 -0.000016200 -0.000064942 13 1 -0.000150447 -0.000007006 -0.000228764 14 6 -0.000014528 0.000693900 -0.000816915 15 1 -0.000201170 0.000104546 -0.000303308 16 1 0.000069496 0.000073947 -0.000031373 17 16 -0.005403380 -0.000578843 -0.005517122 18 8 -0.001105765 0.001603938 0.000010985 19 8 -0.004164592 0.001570348 -0.006739059 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739059 RMS 0.001949735 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006319686 at pt 47 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81889 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522199 -0.357218 1.758552 2 6 0 -0.077016 0.827217 1.261683 3 6 0 0.851652 -1.600537 0.197086 4 6 0 -0.054027 -1.609794 1.206644 5 1 0 -1.306389 -0.397223 2.517025 6 1 0 -0.523388 -2.528867 1.549721 7 6 0 1.119988 0.905556 0.400797 8 6 0 1.633027 -0.386946 -0.130325 9 1 0 1.091228 -2.502939 -0.366813 10 1 0 -0.492286 1.775452 1.608141 11 6 0 1.723611 2.084395 0.180164 12 1 0 1.368819 3.019855 0.585688 13 1 0 2.619633 2.195990 -0.412231 14 6 0 2.782530 -0.498734 -0.813626 15 1 0 3.427710 0.336215 -1.044733 16 1 0 3.157918 -1.439420 -1.190829 17 16 0 -1.388304 0.366147 -0.817729 18 8 0 -2.722696 0.511899 -0.351265 19 8 0 -0.685899 -0.795514 -1.265411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359394 0.000000 3 C 2.423115 2.808875 0.000000 4 C 1.446629 2.437741 1.356299 0.000000 5 H 1.091712 2.141610 3.389280 2.180787 0.000000 6 H 2.181667 3.397869 2.140597 1.087519 2.468334 7 C 2.476867 1.476509 2.528637 2.890447 3.473176 8 C 2.865962 2.517166 1.480050 2.475681 3.955848 9 H 3.424097 3.886738 1.090738 2.141281 4.301061 10 H 2.138176 1.091619 3.898018 3.437028 2.491857 11 C 3.673751 2.447945 3.786730 4.226191 4.560728 12 H 4.044277 2.712023 4.665457 4.883004 4.750076 13 H 4.593722 3.456507 4.232097 4.924755 5.542467 14 C 4.190150 3.773864 2.442089 3.655407 5.274731 15 H 4.892958 4.224185 3.453867 4.580191 5.969568 16 H 4.838726 4.649435 2.696503 4.011670 5.896133 17 S 2.812582 2.501203 3.148826 3.127735 3.421992 18 O 3.169997 3.114587 4.187964 3.748394 3.325585 19 O 3.059944 3.064343 2.269587 2.678315 3.853630 6 7 8 9 10 6 H 0.000000 7 C 3.976930 0.000000 8 C 3.472824 1.488577 0.000000 9 H 2.506145 3.493979 2.197021 0.000000 10 H 4.304828 2.194043 3.495023 4.971176 0.000000 11 C 5.311015 1.342648 2.492416 4.662910 2.654197 12 H 5.941222 2.136905 3.491242 5.611200 2.461232 13 H 6.004342 2.138965 2.779284 4.941460 3.734006 14 C 4.542680 2.492168 1.341921 2.660260 4.664900 15 H 5.527302 2.781958 2.140091 3.738920 4.947274 16 H 4.716940 3.490751 2.134868 2.466026 5.611918 17 S 3.838490 2.840299 3.188749 3.818778 2.945137 18 O 4.206776 3.935325 4.452984 4.861637 3.226541 19 O 3.309969 2.988497 2.613956 2.623159 3.860654 11 12 13 14 15 11 C 0.000000 12 H 1.079542 0.000000 13 H 1.079927 1.799759 0.000000 14 C 2.963357 4.041920 2.729320 0.000000 15 H 2.731385 3.754894 2.124103 1.080188 0.000000 16 H 4.044024 5.122696 3.756617 1.080782 1.801946 17 S 3.692179 4.075963 4.424513 4.259565 4.821454 18 O 4.746031 4.889604 5.601818 5.616287 6.191871 19 O 4.023593 4.712268 4.539114 3.510297 4.272152 16 17 18 19 16 H 0.000000 17 S 4.905855 0.000000 18 O 6.252531 1.421068 0.000000 19 O 3.898090 1.429422 2.587187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063153 0.9058889 0.8414091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8134810167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392948028718E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053785 -0.000012113 0.000563907 2 6 0.002957025 -0.000132668 0.004011900 3 6 0.004131785 -0.001327006 0.004459190 4 6 0.000399539 -0.000322115 0.000598437 5 1 -0.000107980 -0.000024612 -0.000086914 6 1 -0.000086408 0.000017284 -0.000046987 7 6 0.001154394 -0.000521365 0.001628147 8 6 0.001509618 -0.000559167 0.001843623 9 1 0.000594683 -0.000155969 0.000629426 10 1 0.000353394 -0.000003206 0.000419995 11 6 -0.000265674 -0.000272308 -0.000770932 12 1 -0.000014946 -0.000013960 -0.000079104 13 1 -0.000150451 -0.000010368 -0.000223503 14 6 -0.000027406 0.000676228 -0.000825905 15 1 -0.000198756 0.000098437 -0.000289719 16 1 0.000058552 0.000075619 -0.000050506 17 16 -0.005291423 -0.000562732 -0.005376833 18 8 -0.001089303 0.001621601 0.000038952 19 8 -0.003872856 0.001428421 -0.006443172 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443172 RMS 0.001861751 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505056 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.12209 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522393 -0.357027 1.760694 2 6 0 -0.066281 0.826495 1.276272 3 6 0 0.866560 -1.605139 0.213436 4 6 0 -0.052384 -1.611132 1.208787 5 1 0 -1.311471 -0.398425 2.513908 6 1 0 -0.527262 -2.528884 1.548281 7 6 0 1.124354 0.903488 0.406962 8 6 0 1.638506 -0.388927 -0.123286 9 1 0 1.116945 -2.510707 -0.340730 10 1 0 -0.477275 1.775313 1.626108 11 6 0 1.722628 2.083500 0.177302 12 1 0 1.367917 3.019412 0.581875 13 1 0 2.613760 2.195682 -0.422392 14 6 0 2.782534 -0.496343 -0.816787 15 1 0 3.420159 0.341589 -1.057695 16 1 0 3.160262 -1.436245 -1.193544 17 16 0 -1.395580 0.365293 -0.825215 18 8 0 -2.725759 0.516458 -0.351114 19 8 0 -0.696515 -0.791512 -1.283030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357729 0.000000 3 C 2.425073 2.812944 0.000000 4 C 1.448547 2.438601 1.354702 0.000000 5 H 1.091645 2.140716 3.390007 2.181581 0.000000 6 H 2.182225 3.397802 2.139593 1.087674 2.467038 7 C 2.476543 1.476226 2.529253 2.889802 3.473822 8 C 2.867033 2.518395 1.479342 2.475341 3.956923 9 H 3.426623 3.892510 1.090801 2.139525 4.302080 10 H 2.137060 1.091584 3.902433 3.438415 2.491828 11 C 3.674700 2.447037 3.786847 4.226693 4.563488 12 H 4.045148 2.710719 4.666216 4.883872 4.753259 13 H 4.595394 3.455830 4.231220 4.925536 5.546051 14 C 4.193490 3.774460 2.441668 3.658205 5.278635 15 H 4.896437 4.223483 3.453461 4.583516 5.974302 16 H 4.842951 4.650867 2.696143 4.015330 5.900734 17 S 2.823319 2.529030 3.174693 3.138088 3.426380 18 O 3.174513 3.133262 4.210064 3.755910 3.323488 19 O 3.079505 3.092761 2.311839 2.701079 3.866448 6 7 8 9 10 6 H 0.000000 7 C 3.976384 0.000000 8 C 3.473341 1.488574 0.000000 9 H 2.504418 3.495115 2.195736 0.000000 10 H 4.305191 2.193538 3.495832 4.977947 0.000000 11 C 5.311843 1.342796 2.492053 4.662826 2.652091 12 H 5.942157 2.137065 3.491024 5.612165 2.458238 13 H 6.005922 2.139141 2.778631 4.939354 3.731964 14 C 4.547474 2.491315 1.342119 2.656779 4.664173 15 H 5.532889 2.780588 2.140342 3.735562 4.944528 16 H 4.723272 3.490113 2.134963 2.461077 5.612149 17 S 3.842359 2.856219 3.204252 3.849531 2.973285 18 O 4.208943 3.943075 4.463008 4.891852 3.248046 19 O 3.326173 3.007435 2.638069 2.670618 3.885838 11 12 13 14 15 11 C 0.000000 12 H 1.079551 0.000000 13 H 1.079970 1.799780 0.000000 14 C 2.960947 4.039546 2.725992 0.000000 15 H 2.727836 3.751083 2.119328 1.080154 0.000000 16 H 4.041611 5.120302 3.752897 1.080759 1.801859 17 S 3.698716 4.081810 4.425766 4.266043 4.821406 18 O 4.745839 4.888091 5.597797 5.619956 6.188873 19 O 4.031193 4.718357 4.541140 3.522540 4.275711 16 17 18 19 16 H 0.000000 17 S 4.912932 0.000000 18 O 6.258432 1.420210 0.000000 19 O 3.911319 1.427054 2.587872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983752 0.8999963 0.8385211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3512621840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 -0.000052 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146913080317E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014081 -0.000060919 0.000546135 2 6 0.002725035 -0.000201950 0.003664503 3 6 0.003757027 -0.001142609 0.004130449 4 6 0.000418413 -0.000290611 0.000624677 5 1 -0.000092765 -0.000021317 -0.000073769 6 1 -0.000062613 0.000010314 -0.000032699 7 6 0.001196354 -0.000494357 0.001657232 8 6 0.001539792 -0.000518260 0.001840677 9 1 0.000549234 -0.000128770 0.000601211 10 1 0.000335895 -0.000013359 0.000397400 11 6 -0.000270866 -0.000269204 -0.000748342 12 1 -0.000023150 -0.000012186 -0.000088418 13 1 -0.000146126 -0.000013052 -0.000210903 14 6 -0.000044346 0.000632756 -0.000802942 15 1 -0.000191465 0.000088981 -0.000269511 16 1 0.000046065 0.000073632 -0.000064450 17 16 -0.005091548 -0.000537581 -0.005151734 18 8 -0.001043689 0.001597607 0.000055996 19 8 -0.003587167 0.001300884 -0.006075513 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075513 RMS 0.001755066 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005156280 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.42531 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522428 -0.357083 1.762907 2 6 0 -0.055732 0.825536 1.290437 3 6 0 0.881065 -1.609342 0.229543 4 6 0 -0.050583 -1.612412 1.211242 5 1 0 -1.316133 -0.399566 2.511086 6 1 0 -0.530261 -2.529081 1.547333 7 6 0 1.129103 0.901386 0.413590 8 6 0 1.644403 -0.390884 -0.115831 9 1 0 1.142416 -2.518071 -0.314422 10 1 0 -0.462176 1.774830 1.644167 11 6 0 1.721571 2.082582 0.174381 12 1 0 1.366597 3.019030 0.577484 13 1 0 2.607764 2.195278 -0.432565 14 6 0 2.782483 -0.494000 -0.820037 15 1 0 3.412507 0.346831 -1.070561 16 1 0 3.162197 -1.433003 -1.196967 17 16 0 -1.403035 0.364444 -0.832842 18 8 0 -2.728876 0.521220 -0.350912 19 8 0 -0.707027 -0.787634 -1.300750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356327 0.000000 3 C 2.426757 2.816331 0.000000 4 C 1.450111 2.439240 1.353406 0.000000 5 H 1.091579 2.139970 3.390675 2.182248 0.000000 6 H 2.182684 3.397739 2.138768 1.087810 2.466019 7 C 2.476278 1.475956 2.529655 2.889133 3.474355 8 C 2.868092 2.519469 1.478719 2.475122 3.957971 9 H 3.428829 3.897542 1.090866 2.138016 4.303025 10 H 2.136067 1.091549 3.906159 3.439511 2.491743 11 C 3.675719 2.446334 3.786793 4.227125 4.566059 12 H 4.046206 2.709748 4.666759 4.884701 4.756328 13 H 4.597036 3.455306 4.230250 4.926197 5.549348 14 C 4.196758 3.775015 2.441516 3.661038 5.282419 15 H 4.899770 4.222813 3.453272 4.586747 5.978741 16 H 4.847155 4.652229 2.696218 4.019155 5.905344 17 S 2.834428 2.556589 3.200251 3.148867 3.431198 18 O 3.179318 3.151561 4.231773 3.763770 3.321856 19 O 3.099265 3.121018 2.353516 2.724202 3.879652 6 7 8 9 10 6 H 0.000000 7 C 3.975797 0.000000 8 C 3.473782 1.488550 0.000000 9 H 2.502819 3.496121 2.194619 0.000000 10 H 4.305538 2.193033 3.496510 4.983952 0.000000 11 C 5.312549 1.342931 2.491627 4.662655 2.650233 12 H 5.943081 2.137214 3.490756 5.612953 2.455659 13 H 6.007226 2.139292 2.777880 4.937293 3.730165 14 C 4.551952 2.490502 1.342299 2.653739 4.663443 15 H 5.538019 2.779239 2.140543 3.732656 4.941872 16 H 4.729356 3.489517 2.135080 2.456781 5.612335 17 S 3.847006 2.872912 3.220482 3.880332 3.001662 18 O 4.212075 3.951329 4.473563 4.921943 3.269528 19 O 3.342971 3.027065 2.662830 2.718031 3.911356 11 12 13 14 15 11 C 0.000000 12 H 1.079554 0.000000 13 H 1.080010 1.799795 0.000000 14 C 2.958576 4.037224 2.722660 0.000000 15 H 2.724330 3.747326 2.114570 1.080134 0.000000 16 H 4.039223 5.117954 3.749150 1.080734 1.801788 17 S 3.705355 4.087384 4.427040 4.272663 4.821439 18 O 4.745552 4.886090 5.593646 5.623684 6.185863 19 O 4.038841 4.724232 4.543055 3.534683 4.279084 16 17 18 19 16 H 0.000000 17 S 4.919832 0.000000 18 O 6.264147 1.419398 0.000000 19 O 3.924049 1.425009 2.589047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904786 0.8940496 0.8355811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887862607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000205 -0.000031 0.000113 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247463602545E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033040 -0.000094578 0.000522640 2 6 0.002482804 -0.000247293 0.003312159 3 6 0.003405493 -0.000983638 0.003798843 4 6 0.000450386 -0.000264722 0.000641691 5 1 -0.000078241 -0.000018757 -0.000063152 6 1 -0.000041655 0.000005086 -0.000020193 7 6 0.001201251 -0.000456929 0.001635596 8 6 0.001529821 -0.000473908 0.001793837 9 1 0.000500051 -0.000103980 0.000563985 10 1 0.000312084 -0.000021075 0.000368009 11 6 -0.000271209 -0.000261036 -0.000699094 12 1 -0.000030044 -0.000011129 -0.000092507 13 1 -0.000138727 -0.000014761 -0.000193497 14 6 -0.000060394 0.000571358 -0.000754529 15 1 -0.000181033 0.000077551 -0.000246002 16 1 0.000033923 0.000068778 -0.000072354 17 16 -0.004839163 -0.000499751 -0.004877845 18 8 -0.000982209 0.001542408 0.000064922 19 8 -0.003326178 0.001186375 -0.005682508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682508 RMS 0.001640345 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106982 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72853 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522250 -0.357338 1.765189 2 6 0 -0.045393 0.824381 1.304165 3 6 0 0.895252 -1.613219 0.245444 4 6 0 -0.048529 -1.613658 1.214009 5 1 0 -1.320374 -0.400672 2.508508 6 1 0 -0.532405 -2.529434 1.546887 7 6 0 1.134165 0.899277 0.420572 8 6 0 1.650645 -0.392804 -0.108048 9 1 0 1.167514 -2.525007 -0.288077 10 1 0 -0.447187 1.774039 1.662099 11 6 0 1.720452 2.081649 0.171484 12 1 0 1.364869 3.018687 0.572676 13 1 0 2.601724 2.194804 -0.442564 14 6 0 2.782380 -0.491764 -0.823299 15 1 0 3.404828 0.351840 -1.083221 16 1 0 3.163718 -1.429804 -1.200911 17 16 0 -1.410647 0.363617 -0.840593 18 8 0 -2.732030 0.526139 -0.350672 19 8 0 -0.717543 -0.783839 -1.318592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355137 0.000000 3 C 2.428204 2.819149 0.000000 4 C 1.451396 2.439708 1.352346 0.000000 5 H 1.091514 2.139340 3.391272 2.182809 0.000000 6 H 2.183063 3.397672 2.138085 1.087929 2.465206 7 C 2.476042 1.475705 2.529898 2.888451 3.474781 8 C 2.869102 2.520403 1.478170 2.474977 3.958962 9 H 3.430742 3.901894 1.090930 2.136721 4.303867 10 H 2.135189 1.091515 3.909293 3.440379 2.491632 11 C 3.676720 2.445793 3.786618 4.227464 4.568395 12 H 4.047326 2.709039 4.667137 4.885450 4.759201 13 H 4.598567 3.454902 4.229237 4.926709 5.552313 14 C 4.199871 3.775532 2.441542 3.663784 5.286003 15 H 4.902888 4.222196 3.453227 4.589785 5.982836 16 H 4.851216 4.653510 2.696576 4.022956 5.909821 17 S 2.845896 2.583836 3.225604 3.160122 3.436388 18 O 3.184420 3.169456 4.253161 3.772021 3.320642 19 O 3.119255 3.149129 2.394825 2.747771 3.893189 6 7 8 9 10 6 H 0.000000 7 C 3.975185 0.000000 8 C 3.474148 1.488510 0.000000 9 H 2.501366 3.497000 2.193653 0.000000 10 H 4.305859 2.192549 3.497074 4.989212 0.000000 11 C 5.313115 1.343050 2.491170 4.662426 2.648626 12 H 5.943936 2.137349 3.490461 5.613589 2.453475 13 H 6.008253 2.139422 2.777079 4.935326 3.728607 14 C 4.556059 2.489743 1.342461 2.651100 4.662743 15 H 5.542653 2.777947 2.140704 3.730157 4.939378 16 H 4.735071 3.488970 2.135207 2.453073 5.612493 17 S 3.852416 2.890248 3.237329 3.911053 3.030018 18 O 4.216113 3.959988 4.484547 4.951753 3.290746 19 O 3.360408 3.047358 2.688240 2.765333 3.937049 11 12 13 14 15 11 C 0.000000 12 H 1.079552 0.000000 13 H 1.080045 1.799806 0.000000 14 C 2.956305 4.035015 2.719419 0.000000 15 H 2.720964 3.743728 2.109961 1.080124 0.000000 16 H 4.036928 5.115714 3.745492 1.080708 1.801732 17 S 3.712104 4.092702 4.428408 4.279421 4.821598 18 O 4.745193 4.883641 5.589438 5.627452 6.182882 19 O 4.046624 4.729961 4.545027 3.546841 4.282418 16 17 18 19 16 H 0.000000 17 S 4.926560 0.000000 18 O 6.269646 1.418622 0.000000 19 O 3.936407 1.423212 2.590574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826338 0.8880639 0.8325847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4265298884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340710685794E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084607 -0.000116751 0.000497900 2 6 0.002242456 -0.000272957 0.002968452 3 6 0.003083650 -0.000848581 0.003476606 4 6 0.000491263 -0.000243466 0.000653953 5 1 -0.000064427 -0.000016805 -0.000054145 6 1 -0.000023075 0.000001118 -0.000008804 7 6 0.001176521 -0.000414141 0.001574861 8 6 0.001489197 -0.000428982 0.001714717 9 1 0.000451027 -0.000082398 0.000522333 10 1 0.000284815 -0.000026421 0.000335067 11 6 -0.000265350 -0.000249333 -0.000629888 12 1 -0.000035128 -0.000010775 -0.000091746 13 1 -0.000129189 -0.000015466 -0.000173301 14 6 -0.000071634 0.000499536 -0.000687238 15 1 -0.000168707 0.000065239 -0.000221342 16 1 0.000023404 0.000061956 -0.000074469 17 16 -0.004558915 -0.000449578 -0.004580251 18 8 -0.000913849 0.001464935 0.000068407 19 8 -0.003096665 0.001082868 -0.005291110 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291110 RMS 0.001524095 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005224971 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.03175 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521807 -0.357757 1.767549 2 6 0 -0.035293 0.823067 1.317440 3 6 0 0.909190 -1.616825 0.261162 4 6 0 -0.046133 -1.614890 1.217107 5 1 0 -1.324171 -0.401766 2.506158 6 1 0 -0.533676 -2.529931 1.546985 7 6 0 1.139469 0.897183 0.427800 8 6 0 1.657164 -0.394680 -0.100023 9 1 0 1.192169 -2.531515 -0.261829 10 1 0 -0.432473 1.772980 1.679712 11 6 0 1.719291 2.080710 0.168697 12 1 0 1.362774 3.018351 0.567634 13 1 0 2.595717 2.194292 -0.452224 14 6 0 2.782242 -0.489687 -0.826495 15 1 0 3.397190 0.356534 -1.095590 16 1 0 3.164864 -1.426748 -1.205165 17 16 0 -1.418399 0.362830 -0.848456 18 8 0 -2.735208 0.531173 -0.350403 19 8 0 -0.728171 -0.780103 -1.336591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354120 0.000000 3 C 2.429445 2.821496 0.000000 4 C 1.452458 2.440045 1.351472 0.000000 5 H 1.091452 2.138802 3.391795 2.183278 0.000000 6 H 2.183375 3.397599 2.137514 1.088034 2.464545 7 C 2.475811 1.475472 2.530026 2.887762 3.475106 8 C 2.870035 2.521214 1.477686 2.474866 3.959872 9 H 3.432391 3.905633 1.090988 2.135613 4.304596 10 H 2.134417 1.091480 3.911920 3.441065 2.491517 11 C 3.677631 2.445371 3.786367 4.227688 4.570456 12 H 4.048401 2.708518 4.667389 4.886078 4.761801 13 H 4.599924 3.454588 4.228227 4.927059 5.554913 14 C 4.202762 3.776014 2.441672 3.666347 5.289322 15 H 4.905743 4.221647 3.453269 4.592554 5.986556 16 H 4.855029 4.654697 2.697093 4.026574 5.914046 17 S 2.857727 2.610729 3.250839 3.171914 3.441935 18 O 3.189837 3.186918 4.274288 3.780714 3.319840 19 O 3.139529 3.177124 2.435953 2.771898 3.907054 6 7 8 9 10 6 H 0.000000 7 C 3.974557 0.000000 8 C 3.474437 1.488460 0.000000 9 H 2.500071 3.497761 2.192821 0.000000 10 H 4.306147 2.192101 3.497541 4.993768 0.000000 11 C 5.313526 1.343155 2.490708 4.662170 2.647254 12 H 5.944669 2.137469 3.490160 5.614101 2.451648 13 H 6.009012 2.139531 2.776275 4.933502 3.727277 14 C 4.559750 2.489049 1.342605 2.648819 4.662095 15 H 5.546764 2.776746 2.140833 3.728016 4.937098 16 H 4.740310 3.488474 2.135337 2.449881 5.612630 17 S 3.858619 2.908101 3.254698 3.941628 3.058138 18 O 4.221040 3.968966 4.495868 4.981184 3.311501 19 O 3.378570 3.068297 2.714309 2.812519 3.962796 11 12 13 14 15 11 C 0.000000 12 H 1.079549 0.000000 13 H 1.080077 1.799815 0.000000 14 C 2.954186 4.032966 2.716360 0.000000 15 H 2.717820 3.740378 2.105619 1.080122 0.000000 16 H 4.034779 5.113634 3.742029 1.080682 1.801688 17 S 3.718980 4.097808 4.429941 4.286333 4.821930 18 O 4.744797 4.880810 5.585258 5.631259 6.179977 19 O 4.054653 4.735650 4.547237 3.559149 4.285864 16 17 18 19 16 H 0.000000 17 S 4.933166 0.000000 18 O 6.274944 1.417880 0.000000 19 O 3.948562 1.421614 2.592337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748445 0.8820467 0.8295234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9644289028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426728612689E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137744 -0.000130899 0.000475213 2 6 0.002010775 -0.000283467 0.002640426 3 6 0.002791707 -0.000733964 0.003169461 4 6 0.000536779 -0.000226005 0.000664692 5 1 -0.000051338 -0.000015350 -0.000046015 6 1 -0.000006498 -0.000001989 0.000001944 7 6 0.001129445 -0.000369908 0.001486047 8 6 0.001426293 -0.000385308 0.001613350 9 1 0.000404253 -0.000064102 0.000479200 10 1 0.000256037 -0.000029643 0.000300717 11 6 -0.000252280 -0.000235376 -0.000547371 12 1 -0.000038182 -0.000010953 -0.000086989 13 1 -0.000118170 -0.000015317 -0.000151824 14 6 -0.000075570 0.000423808 -0.000607261 15 1 -0.000155328 0.000052903 -0.000196779 16 1 0.000015192 0.000054021 -0.000071737 17 16 -0.004267855 -0.000389863 -0.004276102 18 8 -0.000844224 0.001372677 0.000068641 19 8 -0.002898780 0.000988734 -0.004915614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915614 RMS 0.001410312 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419451 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.33497 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521050 -0.358316 1.770005 2 6 0 -0.025458 0.821626 1.330231 3 6 0 0.922930 -1.620203 0.276708 4 6 0 -0.043317 -1.616125 1.220564 5 1 0 -1.327480 -0.402865 2.504050 6 1 0 -0.534035 -2.530564 1.547698 7 6 0 1.144952 0.895123 0.435172 8 6 0 1.663899 -0.396506 -0.091835 9 1 0 1.216338 -2.537605 -0.235786 10 1 0 -0.418179 1.771691 1.696831 11 6 0 1.718120 2.079769 0.166102 12 1 0 1.360376 3.017995 0.562544 13 1 0 2.589829 2.193768 -0.461396 14 6 0 2.782100 -0.487810 -0.829549 15 1 0 3.389662 0.360854 -1.107590 16 1 0 3.165706 -1.423918 -1.209511 17 16 0 -1.426280 0.362107 -0.856427 18 8 0 -2.738408 0.536279 -0.350109 19 8 0 -0.739016 -0.776410 -1.354788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353247 0.000000 3 C 2.430509 2.823452 0.000000 4 C 1.453340 2.440282 1.350746 0.000000 5 H 1.091391 2.138338 3.392243 2.183669 0.000000 6 H 2.183633 3.397518 2.137036 1.088127 2.463995 7 C 2.475571 1.475260 2.530073 2.887073 3.475334 8 C 2.870873 2.521913 1.477258 2.474762 3.960683 9 H 3.433805 3.908824 1.091039 2.134669 4.305209 10 H 2.133745 1.091444 3.914112 3.441606 2.491410 11 C 3.678403 2.445032 3.786073 4.227787 4.572215 12 H 4.049345 2.708120 4.667541 4.886554 4.764063 13 H 4.601071 3.454334 4.227260 4.927244 5.557129 14 C 4.205383 3.776460 2.441850 3.668656 5.292329 15 H 4.908302 4.221175 3.453351 4.595007 5.989877 16 H 4.858518 4.655780 2.697669 4.029893 5.917922 17 S 2.869947 2.637221 3.276024 3.184318 3.447861 18 O 3.195600 3.203914 4.295196 3.789904 3.319477 19 O 3.160165 3.205029 2.477060 2.796705 3.921282 6 7 8 9 10 6 H 0.000000 7 C 3.973921 0.000000 8 C 3.474649 1.488405 0.000000 9 H 2.498934 3.498415 2.192108 0.000000 10 H 4.306399 2.191697 3.497922 4.997669 0.000000 11 C 5.313773 1.343245 2.490263 4.661914 2.646095 12 H 5.945236 2.137572 3.489865 5.614514 2.450130 13 H 6.009518 2.139622 2.775508 4.931863 3.726152 14 C 4.562992 2.488428 1.342733 2.646852 4.661516 15 H 5.550338 2.775658 2.140936 3.726184 4.935068 16 H 4.744992 3.488034 2.135462 2.447137 5.612752 17 S 3.865678 2.926357 3.272506 3.972021 3.085826 18 O 4.226874 3.978180 4.507449 5.010174 3.331617 19 O 3.397573 3.089872 2.741053 2.859612 3.988501 11 12 13 14 15 11 C 0.000000 12 H 1.079544 0.000000 13 H 1.080104 1.799821 0.000000 14 C 2.952259 4.031115 2.713552 0.000000 15 H 2.714960 3.737345 2.101636 1.080124 0.000000 16 H 4.032820 5.111750 3.738845 1.080659 1.801653 17 S 3.726014 4.102763 4.431722 4.293430 4.822486 18 O 4.744416 4.877692 5.581198 5.635124 6.177199 19 O 4.063051 4.741425 4.549870 3.571753 4.289575 16 17 18 19 16 H 0.000000 17 S 4.939726 0.000000 18 O 6.280088 1.417171 0.000000 19 O 3.960711 1.420182 2.594244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671126 0.8759995 0.8263861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5020997120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505778629014E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189910 -0.000139852 0.000456634 2 6 0.001791396 -0.000282815 0.002331687 3 6 0.002527291 -0.000636115 0.002879639 4 6 0.000583094 -0.000211689 0.000675794 5 1 -0.000039040 -0.000014308 -0.000038284 6 1 0.000008304 -0.000004530 0.000012294 7 6 0.001066551 -0.000327018 0.001378896 8 6 0.001348109 -0.000343998 0.001498155 9 1 0.000360702 -0.000048861 0.000436335 10 1 0.000227035 -0.000031040 0.000266351 11 6 -0.000231599 -0.000220184 -0.000457612 12 1 -0.000039216 -0.000011430 -0.000079300 13 1 -0.000106115 -0.000014551 -0.000130180 14 6 -0.000071167 0.000349350 -0.000520060 15 1 -0.000141426 0.000041196 -0.000173020 16 1 0.000009507 0.000045718 -0.000065400 17 16 -0.003977602 -0.000324558 -0.003976849 18 8 -0.000776583 0.001271810 0.000067262 19 8 -0.002729152 0.000902874 -0.004562341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562341 RMS 0.001301420 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005629783 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63819 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519933 -0.358997 1.772588 2 6 0 -0.015920 0.820086 1.342505 3 6 0 0.936504 -1.623386 0.292078 4 6 0 -0.040009 -1.617378 1.224422 5 1 0 -1.330250 -0.403986 2.502224 6 1 0 -0.533424 -2.531334 1.549114 7 6 0 1.150550 0.893110 0.442594 8 6 0 1.670792 -0.398278 -0.083563 9 1 0 1.239983 -2.543292 -0.210047 10 1 0 -0.404440 1.770211 1.713292 11 6 0 1.716983 2.078827 0.163776 12 1 0 1.357758 3.017592 0.557578 13 1 0 2.584152 2.193254 -0.469943 14 6 0 2.781993 -0.486161 -0.832386 15 1 0 3.382314 0.364758 -1.119145 16 1 0 3.166342 -1.421372 -1.213743 17 16 0 -1.434282 0.361469 -0.864502 18 8 0 -2.741628 0.541419 -0.349792 19 8 0 -0.750172 -0.772750 -1.373222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352493 0.000000 3 C 2.431419 2.825077 0.000000 4 C 1.454076 2.440441 1.350140 0.000000 5 H 1.091333 2.137935 3.392618 2.183992 0.000000 6 H 2.183844 3.397428 2.136632 1.088209 2.463526 7 C 2.475312 1.475068 2.530063 2.886388 3.475472 8 C 2.871605 2.522514 1.476880 2.474645 3.961387 9 H 3.435010 3.911524 1.091080 2.133869 4.305711 10 H 2.133162 1.091407 3.915927 3.442029 2.491320 11 C 3.679002 2.444746 3.785761 4.227756 4.573657 12 H 4.050101 2.707791 4.667614 4.886858 4.765945 13 H 4.601986 3.454118 4.226365 4.927272 5.558955 14 C 4.207704 3.776870 2.442034 3.670668 5.294991 15 H 4.910547 4.220786 3.453440 4.597114 5.992791 16 H 4.861630 4.656751 2.698237 4.032835 5.921388 17 S 2.882595 2.663261 3.301205 3.197411 3.454214 18 O 3.201746 3.220405 4.315904 3.799644 3.319605 19 O 3.181246 3.232866 2.518270 2.822319 3.935932 6 7 8 9 10 6 H 0.000000 7 C 3.973282 0.000000 8 C 3.474785 1.488346 0.000000 9 H 2.497952 3.498971 2.191502 0.000000 10 H 4.306609 2.191341 3.498231 5.000967 0.000000 11 C 5.313857 1.343321 2.489851 4.661679 2.645124 12 H 5.945611 2.137658 3.489587 5.614851 2.448872 13 H 6.009793 2.139699 2.774807 4.930437 3.725207 14 C 4.565771 2.487884 1.342843 2.645163 4.661014 15 H 5.553373 2.774699 2.141019 3.724620 4.933306 16 H 4.749070 3.487649 2.135580 2.444784 5.612863 17 S 3.873680 2.944911 3.290678 4.002204 3.112901 18 O 4.233654 3.987557 4.519221 5.038670 3.350924 19 O 3.417550 3.112077 2.768486 2.906632 4.014069 11 12 13 14 15 11 C 0.000000 12 H 1.079539 0.000000 13 H 1.080127 1.799827 0.000000 14 C 2.950550 4.029483 2.711046 0.000000 15 H 2.712424 3.734670 2.098076 1.080129 0.000000 16 H 4.031079 5.110084 3.736002 1.080638 1.801626 17 S 3.733249 4.107650 4.433839 4.300754 4.823324 18 O 4.744110 4.874394 5.577358 5.639078 6.174607 19 O 4.071941 4.747426 4.553110 3.584805 4.293707 16 17 18 19 16 H 0.000000 17 S 4.946335 0.000000 18 O 6.285147 1.416496 0.000000 19 O 3.973063 1.418892 2.596217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594411 0.8699203 0.8231599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0390243555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578232819106E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239020 -0.000145713 0.000443058 2 6 0.001586171 -0.000274223 0.002044118 3 6 0.002287336 -0.000551842 0.002607591 4 6 0.000626934 -0.000199980 0.000687912 5 1 -0.000027641 -0.000013618 -0.000030702 6 1 0.000021434 -0.000006688 0.000022292 7 6 0.000993415 -0.000287252 0.001261572 8 6 0.001260251 -0.000305685 0.001376002 9 1 0.000320721 -0.000036351 0.000394705 10 1 0.000198658 -0.000030912 0.000232894 11 6 -0.000203599 -0.000204505 -0.000365824 12 1 -0.000038397 -0.000011989 -0.000069761 13 1 -0.000093372 -0.000013414 -0.000109158 14 6 -0.000058611 0.000279918 -0.000430303 15 1 -0.000127343 0.000030584 -0.000150443 16 1 0.000006223 0.000037620 -0.000056726 17 16 -0.003695891 -0.000257745 -0.003689861 18 8 -0.000712592 0.001167295 0.000065396 19 8 -0.002582718 0.000824499 -0.004232764 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232764 RMS 0.001198816 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005813767 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94141 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518415 -0.359790 1.775334 2 6 0 -0.006715 0.818470 1.354219 3 6 0 0.949927 -1.626395 0.307257 4 6 0 -0.036149 -1.618662 1.228725 5 1 0 -1.332428 -0.405146 2.500738 6 1 0 -0.531782 -2.532245 1.551329 7 6 0 1.156208 0.891153 0.449982 8 6 0 1.677791 -0.399990 -0.075276 9 1 0 1.263068 -2.548586 -0.184711 10 1 0 -0.391383 1.768578 1.728934 11 6 0 1.715932 2.077884 0.161785 12 1 0 1.355018 3.017124 0.552890 13 1 0 2.578788 2.192761 -0.477744 14 6 0 2.781969 -0.484755 -0.834939 15 1 0 3.375222 0.368228 -1.130174 16 1 0 3.166880 -1.419148 -1.217681 17 16 0 -1.442402 0.360934 -0.872684 18 8 0 -2.744868 0.546559 -0.349451 19 8 0 -0.761722 -0.769118 -1.391923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351840 0.000000 3 C 2.432194 2.826421 0.000000 4 C 1.454690 2.440539 1.349633 0.000000 5 H 1.091276 2.137582 3.392927 2.184257 0.000000 6 H 2.184014 3.397328 2.136292 1.088283 2.463120 7 C 2.475031 1.474895 2.530014 2.885711 3.475528 8 C 2.872228 2.523026 1.476545 2.474504 3.961981 9 H 3.436028 3.913786 1.091112 2.133195 4.306108 10 H 2.132660 1.091369 3.917412 3.442354 2.491250 11 C 3.679416 2.444491 3.785447 4.227600 4.574783 12 H 4.050638 2.707494 4.667623 4.886984 4.767433 13 H 4.602667 3.453924 4.225561 4.927157 5.560404 14 C 4.209712 3.777243 2.442198 3.672362 5.297295 15 H 4.912474 4.220477 3.453517 4.598868 5.995298 16 H 4.864338 4.657607 2.698753 4.035356 5.924408 17 S 2.895720 2.688797 3.326405 3.211271 3.461062 18 O 3.208313 3.236342 4.336416 3.809985 3.320288 19 O 3.202853 3.260639 2.559663 2.848855 3.951075 6 7 8 9 10 6 H 0.000000 7 C 3.972648 0.000000 8 C 3.474848 1.488287 0.000000 9 H 2.497117 3.499437 2.190989 0.000000 10 H 4.306778 2.191033 3.498477 5.003714 0.000000 11 C 5.313788 1.343384 2.489481 4.661477 2.644315 12 H 5.945788 2.137725 3.489333 5.615126 2.447828 13 H 6.009864 2.139765 2.774191 4.929235 3.724416 14 C 4.568089 2.487417 1.342938 2.643720 4.660592 15 H 5.555887 2.773873 2.141084 3.723291 4.931814 16 H 4.752526 3.487319 2.135687 2.442777 5.612964 17 S 3.882724 2.963671 3.309149 4.032143 3.139191 18 O 4.241433 3.997028 4.531120 5.066618 3.369259 19 O 3.438637 3.134895 2.796612 2.953581 4.039406 11 12 13 14 15 11 C 0.000000 12 H 1.079534 0.000000 13 H 1.080146 1.799831 0.000000 14 C 2.949070 4.028078 2.708868 0.000000 15 H 2.710227 3.732369 2.094969 1.080135 0.000000 16 H 4.029567 5.108647 3.733530 1.080619 1.801603 17 S 3.740738 4.112562 4.436388 4.308355 4.824505 18 O 4.743950 4.871035 5.573846 5.643159 6.172264 19 O 4.081446 4.753790 4.557132 3.598449 4.298415 16 17 18 19 16 H 0.000000 17 S 4.953099 0.000000 18 O 6.290199 1.415856 0.000000 19 O 3.985826 1.417727 2.598197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518347 0.8638057 0.8198315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5747029783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644524977508E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283437 -0.000149840 0.000434412 2 6 0.001396040 -0.000260207 0.001778792 3 6 0.002068861 -0.000478648 0.002352999 4 6 0.000665648 -0.000190384 0.000700667 5 1 -0.000017245 -0.000013223 -0.000023197 6 1 0.000032914 -0.000008554 0.000031824 7 6 0.000914604 -0.000251568 0.001140636 8 6 0.001167137 -0.000270633 0.001252254 9 1 0.000284343 -0.000026280 0.000354820 10 1 0.000171493 -0.000029565 0.000200996 11 6 -0.000169246 -0.000188834 -0.000276207 12 1 -0.000036002 -0.000012454 -0.000059319 13 1 -0.000080251 -0.000012114 -0.000089326 14 6 -0.000039006 0.000217908 -0.000341812 15 1 -0.000113319 0.000021357 -0.000129269 16 1 0.000005008 0.000030141 -0.000046829 17 16 -0.003427665 -0.000193038 -0.003419608 18 8 -0.000652884 0.001062988 0.000063717 19 8 -0.002453867 0.000752949 -0.003925550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925550 RMS 0.001103199 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005941226 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24462 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516464 -0.360690 1.778283 2 6 0 0.002121 0.816799 1.365330 3 6 0 0.963197 -1.629245 0.322213 4 6 0 -0.031689 -1.619992 1.233517 5 1 0 -1.333959 -0.406362 2.499657 6 1 0 -0.529055 -2.533303 1.554439 7 6 0 1.161873 0.889260 0.457263 8 6 0 1.684848 -0.401641 -0.067039 9 1 0 1.285547 -2.553498 -0.159888 10 1 0 -0.379124 1.766830 1.743607 11 6 0 1.715027 2.076939 0.160188 12 1 0 1.352267 3.016578 0.548608 13 1 0 2.573844 2.192291 -0.484692 14 6 0 2.782079 -0.483595 -0.837146 15 1 0 3.368465 0.371260 -1.140594 16 1 0 3.167435 -1.417260 -1.221170 17 16 0 -1.450637 0.360516 -0.880975 18 8 0 -2.748131 0.551669 -0.349080 19 8 0 -0.773728 -0.765512 -1.410906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351274 0.000000 3 C 2.432852 2.827524 0.000000 4 C 1.455204 2.440587 1.349206 0.000000 5 H 1.091222 2.137272 3.393174 2.184472 0.000000 6 H 2.184150 3.397219 2.136005 1.088348 2.462760 7 C 2.474728 1.474740 2.529936 2.885048 3.475512 8 C 2.872745 2.523459 1.476248 2.474332 3.962467 9 H 3.436882 3.915658 1.091135 2.132632 4.306412 10 H 2.132230 1.091330 3.918611 3.442596 2.491201 11 C 3.679649 2.444252 3.785142 4.227333 4.575610 12 H 4.050950 2.707205 4.667580 4.886943 4.768535 13 H 4.603126 3.453740 4.224857 4.926920 5.561498 14 C 4.211408 3.777577 2.442327 3.673735 5.299244 15 H 4.914088 4.220240 3.453569 4.600275 5.997409 16 H 4.866639 4.658349 2.699192 4.037448 5.926974 17 S 2.909376 2.713777 3.351627 3.225972 3.468485 18 O 3.215340 3.251674 4.356716 3.820966 3.321598 19 O 3.225057 3.288333 2.601277 2.876408 3.966781 6 7 8 9 10 6 H 0.000000 7 C 3.972023 0.000000 8 C 3.474844 1.488228 0.000000 9 H 2.496418 3.499822 2.190559 0.000000 10 H 4.306903 2.190772 3.498670 5.005963 0.000000 11 C 5.313584 1.343435 2.489158 4.661315 2.643644 12 H 5.945776 2.137774 3.489105 5.615352 2.446960 13 H 6.009765 2.139821 2.773668 4.928258 3.723756 14 C 4.569966 2.487025 1.343018 2.642496 4.660247 15 H 5.557909 2.773179 2.141136 3.722169 4.930584 16 H 4.755376 3.487041 2.135782 2.441078 5.613058 17 S 3.892909 2.982559 3.327858 4.061791 3.164536 18 O 4.250263 4.006530 4.543088 5.093958 3.386465 19 O 3.460956 3.158303 2.825416 3.000426 4.064409 11 12 13 14 15 11 C 0.000000 12 H 1.079530 0.000000 13 H 1.080159 1.799836 0.000000 14 C 2.947815 4.026895 2.707019 0.000000 15 H 2.708364 3.730437 2.092315 1.080142 0.000000 16 H 4.028284 5.107433 3.731435 1.080604 1.801585 17 S 3.748540 4.117602 4.439469 4.316286 4.826101 18 O 4.744005 4.867740 5.570767 5.647406 6.170233 19 O 4.091671 4.760647 4.562095 3.612817 4.303845 16 17 18 19 16 H 0.000000 17 S 4.960122 0.000000 18 O 6.295327 1.415253 0.000000 19 O 3.999193 1.416676 2.600135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443007 0.8576531 0.8163879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1087710154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705117123800E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321987 -0.000152986 0.000429890 2 6 0.001221507 -0.000242723 0.001536401 3 6 0.001869333 -0.000414692 0.002115344 4 6 0.000697172 -0.000182371 0.000712918 5 1 -0.000007948 -0.000013064 -0.000015816 6 1 0.000042735 -0.000010148 0.000040689 7 6 0.000833775 -0.000220314 0.001021097 8 6 0.001072153 -0.000238890 0.001130899 9 1 0.000251448 -0.000018325 0.000316971 10 1 0.000145980 -0.000027314 0.000171142 11 6 -0.000130073 -0.000173459 -0.000191928 12 1 -0.000032367 -0.000012711 -0.000048731 13 1 -0.000067071 -0.000010797 -0.000071073 14 6 -0.000014026 0.000164542 -0.000257612 15 1 -0.000099547 0.000013653 -0.000109644 16 1 0.000005419 0.000023535 -0.000036609 17 16 -0.003175836 -0.000133239 -0.003168512 18 8 -0.000597478 0.000961744 0.000062530 19 8 -0.002337165 0.000687559 -0.003637956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637956 RMS 0.001014776 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005994345 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.54782 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514054 -0.361695 1.781476 2 6 0 0.010554 0.815091 1.375800 3 6 0 0.976299 -1.631946 0.336908 4 6 0 -0.026598 -1.621376 1.238836 5 1 0 -1.334799 -0.407647 2.499052 6 1 0 -0.525202 -2.534516 1.558525 7 6 0 1.167499 0.887433 0.464375 8 6 0 1.691917 -0.403228 -0.058911 9 1 0 1.307368 -2.558038 -0.135693 10 1 0 -0.367769 1.765005 1.757179 11 6 0 1.714328 2.075990 0.159030 12 1 0 1.349617 3.015949 0.544832 13 1 0 2.569427 2.191838 -0.490700 14 6 0 2.782374 -0.482674 -0.838955 15 1 0 3.362120 0.373868 -1.150321 16 1 0 3.168118 -1.415705 -1.224093 17 16 0 -1.458987 0.360225 -0.889383 18 8 0 -2.751415 0.556720 -0.348676 19 8 0 -0.786235 -0.761936 -1.430163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.433406 2.828418 0.000000 4 C 1.455633 2.440596 1.348847 0.000000 5 H 1.091168 2.136997 3.393368 2.184645 0.000000 6 H 2.184257 3.397099 2.135762 1.088407 2.462440 7 C 2.474409 1.474603 2.529838 2.884403 3.475433 8 C 2.873162 2.523822 1.475985 2.474131 3.962853 9 H 3.437592 3.917185 1.091149 2.132166 4.306635 10 H 2.131864 1.091291 3.919562 3.442769 2.491172 11 C 3.679718 2.444022 3.784854 4.226976 4.576169 12 H 4.051054 2.706913 4.667497 4.886757 4.769284 13 H 4.603387 3.453562 4.224254 4.926586 5.562276 14 C 4.212805 3.777872 2.442414 3.674803 5.300851 15 H 4.915406 4.220067 3.453590 4.601357 5.999144 16 H 4.868549 4.658981 2.699547 4.039125 5.929101 17 S 2.923620 2.738158 3.376856 3.241573 3.476570 18 O 3.222859 3.266350 4.376772 3.832613 3.323606 19 O 3.247907 3.315918 2.643101 2.905038 3.983111 6 7 8 9 10 6 H 0.000000 7 C 3.971415 0.000000 8 C 3.474781 1.488169 0.000000 9 H 2.495845 3.500131 2.190201 0.000000 10 H 4.306986 2.190553 3.498818 5.007769 0.000000 11 C 5.313270 1.343475 2.488880 4.661190 2.643089 12 H 5.945601 2.137807 3.488903 5.615535 2.446234 13 H 6.009532 2.139870 2.773236 4.927489 3.723207 14 C 4.571435 2.486701 1.343085 2.641468 4.659975 15 H 5.559479 2.772608 2.141176 3.721229 4.929593 16 H 4.757658 3.486810 2.135867 2.439657 5.613145 17 S 3.904322 3.001506 3.346751 4.091092 3.188801 18 O 4.260186 4.016006 4.555070 5.120625 3.402403 19 O 3.484600 3.182258 2.854863 3.047099 4.088972 11 12 13 14 15 11 C 0.000000 12 H 1.079528 0.000000 13 H 1.080169 1.799839 0.000000 14 C 2.946771 4.025919 2.705484 0.000000 15 H 2.706814 3.728848 2.090090 1.080148 0.000000 16 H 4.027216 5.106427 3.729700 1.080591 1.801569 17 S 3.756720 4.122875 4.443183 4.324600 4.828183 18 O 4.744344 4.864630 5.568226 5.651861 6.168580 19 O 4.102703 4.768111 4.568133 3.628014 4.310129 16 17 18 19 16 H 0.000000 17 S 4.967501 0.000000 18 O 6.300610 1.414688 0.000000 19 O 4.013326 1.415727 2.601999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368493 0.8514619 0.8128177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6410797939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760475545195E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353918 -0.000155381 0.000428240 2 6 0.001062863 -0.000223324 0.001317416 3 6 0.001686710 -0.000358609 0.001894186 4 6 0.000720040 -0.000175388 0.000723071 5 1 0.000000190 -0.000013072 -0.000008682 6 1 0.000050875 -0.000011440 0.000048625 7 6 0.000753792 -0.000193389 0.000906603 8 6 0.000977897 -0.000210349 0.001014769 9 1 0.000221858 -0.000012237 0.000281340 10 1 0.000122470 -0.000024486 0.000143698 11 6 -0.000088004 -0.000158528 -0.000115186 12 1 -0.000027855 -0.000012705 -0.000038551 13 1 -0.000054176 -0.000009547 -0.000054640 14 6 0.000014364 0.000120119 -0.000179991 15 1 -0.000086198 0.000007493 -0.000091685 16 1 0.000006979 0.000017920 -0.000026737 17 16 -0.002941839 -0.000080203 -0.002937553 18 8 -0.000546064 0.000865545 0.000061861 19 8 -0.002227821 0.000627581 -0.003366785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366785 RMS 0.000933410 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005962625 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85102 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511171 -0.362804 1.784950 2 6 0 0.018555 0.813361 1.385600 3 6 0 0.989208 -1.634505 0.351294 4 6 0 -0.020863 -1.622824 1.244709 5 1 0 -1.334913 -0.409016 2.498987 6 1 0 -0.520203 -2.535886 1.563648 7 6 0 1.173049 0.885676 0.471267 8 6 0 1.698957 -0.404749 -0.050943 9 1 0 1.328478 -2.562215 -0.112244 10 1 0 -0.357397 1.763139 1.769545 11 6 0 1.713895 2.075034 0.158344 12 1 0 1.347176 3.015236 0.541637 13 1 0 2.565635 2.191393 -0.495703 14 6 0 2.782901 -0.481976 -0.840326 15 1 0 3.356264 0.376076 -1.159278 16 1 0 3.169028 -1.414466 -1.226361 17 16 0 -1.467455 0.360067 -0.897915 18 8 0 -2.754718 0.561693 -0.348231 19 8 0 -0.799262 -0.758393 -1.449666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.433871 2.829136 0.000000 4 C 1.455992 2.440575 1.348544 0.000000 5 H 1.091116 2.136752 3.393515 2.184782 0.000000 6 H 2.184340 3.396972 2.135559 1.088459 2.462151 7 C 2.474078 1.474480 2.529725 2.883784 3.475305 8 C 2.873487 2.524124 1.475750 2.473904 3.963146 9 H 3.438177 3.918412 1.091154 2.131783 4.306790 10 H 2.131553 1.091252 3.920302 3.442884 2.491160 11 C 3.679650 2.443799 3.784585 4.226551 4.576499 12 H 4.050980 2.706614 4.667384 4.886456 4.769730 13 H 4.603481 3.453388 4.223745 4.926181 5.562784 14 C 4.213928 3.778129 2.442461 3.675595 5.302143 15 H 4.916450 4.219944 3.453581 4.602146 6.000535 16 H 4.870098 4.659511 2.699820 4.040422 5.930821 17 S 2.938501 2.761910 3.402063 3.258117 3.485398 18 O 3.230891 3.280328 4.396544 3.844937 3.326375 19 O 3.271426 3.343348 2.685080 2.934758 4.000106 6 7 8 9 10 6 H 0.000000 7 C 3.970829 0.000000 8 C 3.474668 1.488113 0.000000 9 H 2.495381 3.500372 2.189903 0.000000 10 H 4.307030 2.190372 3.498929 5.009191 0.000000 11 C 5.312877 1.343506 2.488644 4.661099 2.642631 12 H 5.945298 2.137826 3.488725 5.615682 2.445624 13 H 6.009200 2.139912 2.772886 4.926905 3.722750 14 C 4.572541 2.486438 1.343140 2.640614 4.659768 15 H 5.560652 2.772147 2.141206 3.720451 4.928816 16 H 4.759429 3.486622 2.135941 2.438486 5.613226 17 S 3.917030 3.020461 3.365780 4.119982 3.211882 18 O 4.271221 4.025406 4.567014 5.146551 3.416957 19 O 3.509618 3.206706 2.884891 3.093502 4.112991 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080175 1.799843 0.000000 14 C 2.945916 4.025124 2.704233 0.000000 15 H 2.705543 3.727561 2.088253 1.080153 0.000000 16 H 4.026342 5.105607 3.728292 1.080580 1.801554 17 S 3.765340 4.128485 4.447622 4.333345 4.830822 18 O 4.745032 4.861818 5.566312 5.656556 6.167362 19 O 4.114604 4.776271 4.575349 3.644118 4.317378 16 17 18 19 16 H 0.000000 17 S 4.975321 0.000000 18 O 6.306115 1.414161 0.000000 19 O 4.028353 1.414872 2.603765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294930 0.8452345 0.8091114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1717323713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811053283763E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.15D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378852 -0.000156891 0.000427987 2 6 0.000920256 -0.000203261 0.001122084 3 6 0.001519374 -0.000309425 0.001689290 4 6 0.000733377 -0.000168888 0.000729356 5 1 0.000007148 -0.000013168 -0.000001950 6 1 0.000057338 -0.000012380 0.000055380 7 6 0.000676844 -0.000170412 0.000799667 8 6 0.000886394 -0.000184817 0.000905714 9 1 0.000195366 -0.000007747 0.000248084 10 1 0.000101242 -0.000021406 0.000118933 11 6 -0.000045142 -0.000144124 -0.000047341 12 1 -0.000022832 -0.000012426 -0.000029131 13 1 -0.000041909 -0.000008404 -0.000040162 14 6 0.000044137 0.000084290 -0.000110563 15 1 -0.000073453 0.000002780 -0.000075482 16 1 0.000009243 0.000013315 -0.000017655 17 16 -0.002726098 -0.000034831 -0.002726698 18 8 -0.000498203 0.000775617 0.000061563 19 8 -0.002121935 0.000572178 -0.003109077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109077 RMS 0.000858738 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005849906 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.15422 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507810 -0.364017 1.788735 2 6 0 0.026107 0.811625 1.394716 3 6 0 1.001896 -1.636927 0.365321 4 6 0 -0.014488 -1.624340 1.251145 5 1 0 -1.334280 -0.410480 2.499518 6 1 0 -0.514069 -2.537413 1.569836 7 6 0 1.178490 0.883991 0.477905 8 6 0 1.705933 -0.406202 -0.043176 9 1 0 1.348825 -2.566041 -0.089654 10 1 0 -0.348059 1.761261 1.780640 11 6 0 1.713780 2.074071 0.158150 12 1 0 1.345044 3.014446 0.539076 13 1 0 2.562548 2.190945 -0.499663 14 6 0 2.783702 -0.481480 -0.841233 15 1 0 3.350964 0.377920 -1.167402 16 1 0 3.170252 -1.413512 -1.227924 17 16 0 -1.476044 0.360040 -0.906585 18 8 0 -2.758037 0.566567 -0.347740 19 8 0 -0.812806 -0.754895 -1.469363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.434260 2.829704 0.000000 4 C 1.456291 2.440529 1.348288 0.000000 5 H 1.091065 2.136535 3.393625 2.184889 0.000000 6 H 2.184401 3.396838 2.135387 1.088507 2.461889 7 C 2.473744 1.474370 2.529602 2.883196 3.475139 8 C 2.873733 2.524372 1.475541 2.473657 3.963358 9 H 3.438656 3.919383 1.091153 2.131470 4.306891 10 H 2.131288 1.091213 3.920866 3.442953 2.491160 11 C 3.679476 2.443585 3.784337 4.226085 4.576645 12 H 4.050769 2.706315 4.667249 4.886073 4.769930 13 H 4.603444 3.453220 4.223321 4.925733 5.563072 14 C 4.214805 3.778348 2.442471 3.676145 5.303153 15 H 4.917251 4.219860 3.453544 4.602682 6.001616 16 H 4.871325 4.659948 2.700020 4.041386 5.932175 17 S 2.954063 2.785026 3.427216 3.275624 3.495045 18 O 3.239449 3.293578 4.415987 3.857922 3.329952 19 O 3.295605 3.370565 2.727122 2.965538 4.017782 6 7 8 9 10 6 H 0.000000 7 C 3.970273 0.000000 8 C 3.474518 1.488059 0.000000 9 H 2.495014 3.500551 2.189656 0.000000 10 H 4.307040 2.190223 3.499012 5.010285 0.000000 11 C 5.312434 1.343529 2.488443 4.661035 2.642254 12 H 5.944906 2.137832 3.488566 5.615795 2.445108 13 H 6.008807 2.139950 2.772606 4.926475 3.722371 14 C 4.573336 2.486230 1.343185 2.639913 4.659617 15 H 5.561485 2.771784 2.141228 3.719813 4.928221 16 H 4.760759 3.486471 2.136008 2.437535 5.613301 17 S 3.931068 3.039390 3.384905 4.148399 3.233720 18 O 4.283361 4.034686 4.578872 5.171669 3.430056 19 O 3.536007 3.231573 2.915415 3.139506 4.136369 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080178 1.799847 0.000000 14 C 2.945223 4.024486 2.703226 0.000000 15 H 2.704513 3.726534 2.086752 1.080157 0.000000 16 H 4.025636 5.104947 3.727168 1.080572 1.801540 17 S 3.774459 4.134531 4.452867 4.342564 4.834083 18 O 4.746119 4.859406 5.565097 5.661519 6.166630 19 O 4.127407 4.785194 4.583809 3.661171 4.325672 16 17 18 19 16 H 0.000000 17 S 4.983654 0.000000 18 O 6.311897 1.413671 0.000000 19 O 4.044357 1.414102 2.605422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222459 0.8389768 0.8052619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7010762841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857277773582E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396780 -0.000157198 0.000427690 2 6 0.000793672 -0.000183529 0.000950355 3 6 0.001366109 -0.000266364 0.001500553 4 6 0.000736883 -0.000162363 0.000730175 5 1 0.000012941 -0.000013276 0.000004220 6 1 0.000062145 -0.000012914 0.000060722 7 6 0.000604563 -0.000150852 0.000701871 8 6 0.000799186 -0.000162075 0.000804905 9 1 0.000171750 -0.000004592 0.000217340 10 1 0.000082502 -0.000018375 0.000097031 11 6 -0.000003547 -0.000130312 0.000010956 12 1 -0.000017628 -0.000011903 -0.000020688 13 1 -0.000030606 -0.000007377 -0.000027677 14 6 0.000073388 0.000056246 -0.000050321 15 1 -0.000061483 -0.000000621 -0.000061090 16 1 0.000011802 0.000009665 -0.000009664 17 16 -0.002528306 0.000002805 -0.002535170 18 8 -0.000453435 0.000692588 0.000061349 19 8 -0.002016714 0.000520449 -0.002862557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862557 RMS 0.000790266 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005668932 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45741 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503978 -0.365328 1.792853 2 6 0 0.033207 0.809891 1.403151 3 6 0 1.014334 -1.639216 0.378943 4 6 0 -0.007499 -1.625923 1.258135 5 1 0 -1.332896 -0.412046 2.500686 6 1 0 -0.506837 -2.539090 1.577081 7 6 0 1.183804 0.882375 0.484266 8 6 0 1.712815 -0.407587 -0.035645 9 1 0 1.368368 -2.569531 -0.068018 10 1 0 -0.339769 1.759397 1.790442 11 6 0 1.714025 2.073102 0.158456 12 1 0 1.343304 3.013588 0.537176 13 1 0 2.560223 2.190486 -0.502570 14 6 0 2.784806 -0.481157 -0.841665 15 1 0 3.346274 0.379438 -1.174648 16 1 0 3.171852 -1.412808 -1.228760 17 16 0 -1.484759 0.360144 -0.915407 18 8 0 -2.761365 0.571330 -0.347198 19 8 0 -0.826843 -0.751455 -1.489182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.434584 2.830148 0.000000 4 C 1.456541 2.440466 1.348072 0.000000 5 H 1.091015 2.136340 3.393703 2.184972 0.000000 6 H 2.184446 3.396700 2.135244 1.088549 2.461653 7 C 2.473413 1.474272 2.529473 2.882644 3.474947 8 C 2.873911 2.524574 1.475354 2.473396 3.963502 9 H 3.439045 3.920139 1.091147 2.131218 4.306949 10 H 2.131063 1.091176 3.921287 3.442984 2.491167 11 C 3.679230 2.443383 3.784110 4.225603 4.576651 12 H 4.050463 2.706020 4.667102 4.885643 4.769946 13 H 4.603312 3.453060 4.222967 4.925267 5.563191 14 C 4.215472 3.778532 2.442449 3.676495 5.303919 15 H 4.917843 4.219805 3.453484 4.603010 6.002429 16 H 4.872277 4.660305 2.700159 4.042071 5.933215 17 S 2.970339 2.807527 3.452281 3.294092 3.505571 18 O 3.248529 3.306095 4.435052 3.871536 3.334366 19 O 3.320405 3.397510 2.769105 2.997294 4.036128 6 7 8 9 10 6 H 0.000000 7 C 3.969752 0.000000 8 C 3.474341 1.488007 0.000000 9 H 2.494729 3.500677 2.189450 0.000000 10 H 4.307020 2.190100 3.499074 5.011110 0.000000 11 C 5.311971 1.343547 2.488272 4.660988 2.641942 12 H 5.944464 2.137828 3.488424 5.615880 2.444669 13 H 6.008385 2.139983 2.772382 4.926166 3.722055 14 C 4.573875 2.486066 1.343222 2.639343 4.659511 15 H 5.562039 2.771501 2.141244 3.719295 4.927774 16 H 4.761723 3.486353 2.136066 2.436777 5.613372 17 S 3.946439 3.058274 3.404097 4.176289 3.254310 18 O 4.296563 4.043815 4.590602 5.195925 3.441676 19 O 3.563707 3.256777 2.946333 3.184974 4.159032 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080178 1.799850 0.000000 14 C 2.944666 4.023975 2.702425 0.000000 15 H 2.703683 3.725718 2.085535 1.080161 0.000000 16 H 4.025071 5.104419 3.726280 1.080564 1.801526 17 S 3.784128 4.141100 4.458976 4.352288 4.838022 18 O 4.747643 4.857473 5.564629 5.666766 6.166421 19 O 4.141116 4.794915 4.593543 3.679178 4.335061 16 17 18 19 16 H 0.000000 17 S 4.992551 0.000000 18 O 6.317991 1.413217 0.000000 19 O 4.061375 1.413408 2.606964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151219 0.8326975 0.8012648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2296561496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000306 -0.000096 0.000292 Rot= 1.000000 0.000068 -0.000038 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899543114105E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407960 -0.000155939 0.000426094 2 6 0.000682900 -0.000164877 0.000801830 3 6 0.001225930 -0.000228816 0.001327970 4 6 0.000730834 -0.000155411 0.000724291 5 1 0.000017613 -0.000013323 0.000009674 6 1 0.000065354 -0.000013016 0.000064497 7 6 0.000538132 -0.000134129 0.000614109 8 6 0.000717466 -0.000141903 0.000712947 9 1 0.000150771 -0.000002493 0.000189223 10 1 0.000066354 -0.000015631 0.000078065 11 6 0.000034938 -0.000117174 0.000059564 12 1 -0.000012540 -0.000011187 -0.000013321 13 1 -0.000020532 -0.000006461 -0.000017138 14 6 0.000100468 0.000035009 0.000000284 15 1 -0.000050451 -0.000002914 -0.000048522 16 1 0.000014328 0.000006865 -0.000002902 17 16 -0.002347664 0.000033220 -0.002361713 18 8 -0.000411379 0.000616621 0.000060910 19 8 -0.001910480 0.000471557 -0.002625862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625862 RMS 0.000727455 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005444066 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76060 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499688 -0.366734 1.797317 2 6 0 0.039870 0.808170 1.410935 3 6 0 1.026494 -1.641376 0.392122 4 6 0 0.000063 -1.627567 1.265651 5 1 0 -1.330769 -0.413715 2.502515 6 1 0 -0.498579 -2.540902 1.585336 7 6 0 1.188979 0.880829 0.490345 8 6 0 1.719581 -0.408904 -0.028371 9 1 0 1.387078 -2.572701 -0.047412 10 1 0 -0.332498 1.757565 1.798981 11 6 0 1.714656 2.072129 0.159257 12 1 0 1.342019 3.012673 0.535949 13 1 0 2.558688 2.190010 -0.504444 14 6 0 2.786235 -0.480982 -0.841625 15 1 0 3.342229 0.380675 -1.180997 16 1 0 3.173869 -1.412312 -1.228881 17 16 0 -1.493607 0.360371 -0.924399 18 8 0 -2.764694 0.575972 -0.346602 19 8 0 -0.841331 -0.748091 -1.509034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.434854 2.830491 0.000000 4 C 1.456750 2.440391 1.347889 0.000000 5 H 1.090966 2.136166 3.393759 2.185036 0.000000 6 H 2.184477 3.396561 2.135124 1.088587 2.461439 7 C 2.473093 1.474183 2.529341 2.882130 3.474738 8 C 2.874034 2.524738 1.475185 2.473131 3.963590 9 H 3.439361 3.920719 1.091136 2.131015 4.306976 10 H 2.130869 1.091141 3.921595 3.442987 2.491177 11 C 3.678942 2.443194 3.783902 4.225126 4.576560 12 H 4.050102 2.705739 4.666949 4.885196 4.769834 13 H 4.603119 3.452911 4.222673 4.924804 5.563188 14 C 4.215965 3.778685 2.442404 3.676687 5.304481 15 H 4.918262 4.219768 3.453408 4.603173 6.003019 16 H 4.873000 4.660592 2.700249 4.042533 5.933994 17 S 2.987356 2.829463 3.477230 3.313498 3.517025 18 O 3.258118 3.317896 4.453701 3.885721 3.339624 19 O 3.345760 3.424132 2.810894 3.029901 4.055106 6 7 8 9 10 6 H 0.000000 7 C 3.969269 0.000000 8 C 3.474147 1.487957 0.000000 9 H 2.494510 3.500757 2.189278 0.000000 10 H 4.306976 2.189998 3.499119 5.011718 0.000000 11 C 5.311512 1.343559 2.488123 4.660951 2.641683 12 H 5.944006 2.137817 3.488295 5.615937 2.444290 13 H 6.007960 2.140014 2.772201 4.925948 3.721791 14 C 4.574212 2.485940 1.343253 2.638884 4.659441 15 H 5.562375 2.771286 2.141254 3.718879 4.927446 16 H 4.762395 3.486262 2.136119 2.436184 5.613438 17 S 3.963110 3.077117 3.423337 4.203614 3.273702 18 O 4.310750 4.052771 4.602171 5.219279 3.451849 19 O 3.592600 3.282233 2.977530 3.229760 4.180931 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.080177 1.799854 0.000000 14 C 2.944218 4.023567 2.701789 0.000000 15 H 2.703015 3.725072 2.084552 1.080164 0.000000 16 H 4.024619 5.103998 3.725585 1.080558 1.801511 17 S 3.794388 4.148264 4.465986 4.362543 4.842682 18 O 4.749627 4.856079 5.564928 5.672303 6.166755 19 O 4.155708 4.805447 4.604538 3.698110 4.345561 16 17 18 19 16 H 0.000000 17 S 5.002045 0.000000 18 O 6.324415 1.412797 0.000000 19 O 4.079400 1.412782 2.608394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081343 0.8264074 0.7971180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7581402536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938206629417E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.59D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412877 -0.000152849 0.000422276 2 6 0.000587474 -0.000147786 0.000675658 3 6 0.001098040 -0.000196224 0.001171425 4 6 0.000715941 -0.000147772 0.000711026 5 1 0.000021243 -0.000013252 0.000014316 6 1 0.000067065 -0.000012696 0.000066640 7 6 0.000478281 -0.000119674 0.000536725 8 6 0.000642108 -0.000124056 0.000630070 9 1 0.000132206 -0.000001200 0.000163813 10 1 0.000052822 -0.000013332 0.000062037 11 6 0.000068896 -0.000104810 0.000098779 12 1 -0.000007799 -0.000010339 -0.000007044 13 1 -0.000011890 -0.000005645 -0.000008476 14 6 0.000124076 0.000019495 0.000041304 15 1 -0.000040498 -0.000004309 -0.000037736 16 1 0.000016569 0.000004799 0.000002580 17 16 -0.002183145 0.000057369 -0.002204725 18 8 -0.000371711 0.000547566 0.000059943 19 8 -0.001802556 0.000424714 -0.002398612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398612 RMS 0.000669780 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005202030 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.06379 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494964 -0.368226 1.802126 2 6 0 0.046129 0.806466 1.418115 3 6 0 1.038357 -1.643413 0.404829 4 6 0 0.008141 -1.629265 1.273645 5 1 0 -1.327926 -0.415485 2.505009 6 1 0 -0.489390 -2.542829 1.594518 7 6 0 1.194018 0.879349 0.496149 8 6 0 1.726219 -0.410154 -0.021364 9 1 0 1.404944 -2.575574 -0.027882 10 1 0 -0.326179 1.755775 1.806337 11 6 0 1.715687 2.071155 0.160538 12 1 0 1.341229 3.011713 0.535389 13 1 0 2.557938 2.189517 -0.505331 14 6 0 2.787996 -0.480923 -0.841131 15 1 0 3.338849 0.381674 -1.186453 16 1 0 3.176321 -1.411985 -1.228323 17 16 0 -1.502598 0.360717 -0.933582 18 8 0 -2.768017 0.580484 -0.345952 19 8 0 -0.856218 -0.744826 -1.528827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.435080 2.830754 0.000000 4 C 1.456924 2.440308 1.347734 0.000000 5 H 1.090918 2.136008 3.393796 2.185084 0.000000 6 H 2.184498 3.396421 2.135023 1.088621 2.461245 7 C 2.472788 1.474104 2.529208 2.881657 3.474523 8 C 2.874114 2.524870 1.475033 2.472867 3.963633 9 H 3.439617 3.921158 1.091123 2.130852 4.306982 10 H 2.130701 1.091108 3.921818 3.442967 2.491186 11 C 3.678637 2.443023 3.783711 4.224669 4.576407 12 H 4.049718 2.705476 4.666795 4.884754 4.769641 13 H 4.602892 3.452775 4.222424 4.924359 5.563103 14 C 4.216318 3.778809 2.442342 3.676759 5.304879 15 H 4.918544 4.219742 3.453320 4.603213 6.003427 16 H 4.873540 4.660822 2.700303 4.042823 5.934562 17 S 3.005127 2.850917 3.502048 3.333798 3.529435 18 O 3.268189 3.329027 4.471899 3.900402 3.345713 19 O 3.371585 3.450392 2.852350 3.063200 4.074654 6 7 8 9 10 6 H 0.000000 7 C 3.968826 0.000000 8 C 3.473946 1.487910 0.000000 9 H 2.494345 3.500799 2.189133 0.000000 10 H 4.306913 2.189911 3.499154 5.012158 0.000000 11 C 5.311075 1.343568 2.487990 4.660918 2.641464 12 H 5.943556 2.137800 3.488175 5.615969 2.443959 13 H 6.007551 2.140042 2.772051 4.925793 3.721568 14 C 4.574396 2.485845 1.343278 2.638516 4.659398 15 H 5.562547 2.771124 2.141261 3.718547 4.927207 16 H 4.762844 3.486193 2.136168 2.435729 5.613499 17 S 3.981013 3.095940 3.442622 4.230355 3.292006 18 O 4.325812 4.061548 4.613554 5.241706 3.460669 19 O 3.622522 3.307860 3.008892 3.273733 4.202055 11 12 13 14 15 11 C 0.000000 12 H 1.079528 0.000000 13 H 1.080175 1.799858 0.000000 14 C 2.943856 4.023239 2.701284 0.000000 15 H 2.702477 3.724558 2.083757 1.080167 0.000000 16 H 4.024258 5.103661 3.725041 1.080552 1.801495 17 S 3.805267 4.156081 4.473909 4.373340 4.848091 18 O 4.752077 4.855259 5.565985 5.678122 6.167640 19 O 4.171139 4.816778 4.616749 3.717912 4.357156 16 17 18 19 16 H 0.000000 17 S 5.012148 0.000000 18 O 6.331167 1.412407 0.000000 19 O 4.098387 1.412215 2.609717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012938 0.8201182 0.7928218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2872351509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973589118911E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412202 -0.000147862 0.000415697 2 6 0.000506702 -0.000132495 0.000570588 3 6 0.000981787 -0.000168061 0.001030659 4 6 0.000693247 -0.000139329 0.000690300 5 1 0.000023920 -0.000013029 0.000018084 6 1 0.000067397 -0.000012003 0.000067187 7 6 0.000425368 -0.000106984 0.000469615 8 6 0.000573627 -0.000108294 0.000556188 9 1 0.000115828 -0.000000480 0.000141125 10 1 0.000041814 -0.000011537 0.000048854 11 6 0.000097380 -0.000093309 0.000129202 12 1 -0.000003576 -0.000009418 -0.000001837 13 1 -0.000004761 -0.000004919 -0.000001543 14 6 0.000143323 0.000008657 0.000073205 15 1 -0.000031719 -0.000005012 -0.000028650 16 1 0.000018354 0.000003334 0.000006820 17 16 -0.002033493 0.000076273 -0.002062483 18 8 -0.000334221 0.000485069 0.000058212 19 8 -0.001693181 0.000379398 -0.002181222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181222 RMS 0.000616772 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004969793 at pt 71 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36698 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489834 -0.369792 1.807275 2 6 0 0.052034 0.804784 1.424764 3 6 0 1.049911 -1.645331 0.417050 4 6 0 0.016668 -1.631002 1.282054 5 1 0 -1.324401 -0.417347 2.508155 6 1 0 -0.479390 -2.544846 1.604512 7 6 0 1.198931 0.877933 0.501701 8 6 0 1.732724 -0.411338 -0.014624 9 1 0 1.421970 -2.578171 -0.009447 10 1 0 -0.320704 1.754030 1.812636 11 6 0 1.717116 2.070186 0.162276 12 1 0 1.340952 3.010722 0.535476 13 1 0 2.557941 2.189009 -0.505305 14 6 0 2.790085 -0.480954 -0.840211 15 1 0 3.336129 0.382480 -1.191042 16 1 0 3.179202 -1.411786 -1.227145 17 16 0 -1.511742 0.361174 -0.942981 18 8 0 -2.771325 0.584862 -0.345249 19 8 0 -0.871444 -0.741688 -1.548465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.435270 2.830955 0.000000 4 C 1.457070 2.440220 1.347602 0.000000 5 H 1.090870 2.135865 3.393822 2.185120 0.000000 6 H 2.184510 3.396284 2.134937 1.088652 2.461070 7 C 2.472502 1.474031 2.529077 2.881224 3.474308 8 C 2.874161 2.524976 1.474894 2.472611 3.963643 9 H 3.439827 3.921488 1.091108 2.130722 4.306975 10 H 2.130552 1.091076 3.921977 3.442932 2.491192 11 C 3.678334 2.442870 3.783535 4.224242 4.576221 12 H 4.049336 2.705236 4.666643 4.884333 4.769405 13 H 4.602654 3.452653 4.222210 4.923943 5.562969 14 C 4.216563 3.778909 2.442270 3.676747 5.305149 15 H 4.918721 4.219723 3.453226 4.603166 6.003693 16 H 4.873938 4.661006 2.700333 4.042988 5.934965 17 S 3.023659 2.872003 3.526728 3.354934 3.542814 18 O 3.278708 3.339561 4.489622 3.915491 3.352600 19 O 3.397782 3.476273 2.893341 3.097008 4.094696 6 7 8 9 10 6 H 0.000000 7 C 3.968421 0.000000 8 C 3.473745 1.487866 0.000000 9 H 2.494222 3.500810 2.189009 0.000000 10 H 4.306836 2.189837 3.499180 5.012471 0.000000 11 C 5.310669 1.343575 2.487870 4.660882 2.641278 12 H 5.943132 2.137779 3.488063 5.615979 2.443667 13 H 6.007170 2.140068 2.771923 4.925679 3.721378 14 C 4.574471 2.485774 1.343300 2.638224 4.659373 15 H 5.562603 2.771006 2.141265 3.718283 4.927034 16 H 4.763129 3.486143 2.136212 2.435386 5.613555 17 S 4.000053 3.114786 3.461962 4.256513 3.309387 18 O 4.341613 4.070153 4.624736 5.263199 3.468280 19 O 3.653265 3.333587 3.040311 3.316775 4.222431 11 12 13 14 15 11 C 0.000000 12 H 1.079530 0.000000 13 H 1.080172 1.799861 0.000000 14 C 2.943562 4.022972 2.700880 0.000000 15 H 2.702041 3.724145 2.083113 1.080169 0.000000 16 H 4.023968 5.103388 3.724613 1.080545 1.801477 17 S 3.816784 4.164589 4.482730 4.384685 4.854261 18 O 4.754984 4.855028 5.567763 5.684210 6.169062 19 O 4.187351 4.828880 4.630103 3.738503 4.369803 16 17 18 19 16 H 0.000000 17 S 5.022857 0.000000 18 O 6.338226 1.412044 0.000000 19 O 4.118254 1.411700 2.610940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946078 0.8138418 0.7883779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8176092092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100597790166E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.40D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406685 -0.000141092 0.000406218 2 6 0.000439611 -0.000119010 0.000484951 3 6 0.000876498 -0.000143796 0.000905100 4 6 0.000664079 -0.000130120 0.000662662 5 1 0.000025755 -0.000012641 0.000020979 6 1 0.000066509 -0.000011024 0.000066267 7 6 0.000379427 -0.000095666 0.000412372 8 6 0.000512244 -0.000094387 0.000491024 9 1 0.000101417 -0.000000140 0.000121104 10 1 0.000033163 -0.000010221 0.000038353 11 6 0.000119943 -0.000082716 0.000151628 12 1 0.000000039 -0.000008475 0.000002385 13 1 0.000000850 -0.000004278 0.000003795 14 6 0.000157731 0.000001536 0.000096754 15 1 -0.000024151 -0.000005213 -0.000021131 16 1 0.000019590 0.000002347 0.000009903 17 16 -0.001897391 0.000090901 -0.001933255 18 8 -0.000298768 0.000428677 0.000055561 19 8 -0.001583231 0.000335317 -0.001974672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974672 RMS 0.000568037 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004771395 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.67019 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484329 -0.371418 1.812748 2 6 0 0.057650 0.803126 1.430970 3 6 0 1.061149 -1.647135 0.428778 4 6 0 0.025568 -1.632763 1.290805 5 1 0 -1.320242 -0.419290 2.511927 6 1 0 -0.468714 -2.546925 1.615176 7 6 0 1.203740 0.876577 0.507037 8 6 0 1.739099 -0.412457 -0.008139 9 1 0 1.438174 -2.580515 0.007901 10 1 0 -0.315937 1.752329 1.818043 11 6 0 1.718928 2.069227 0.164439 12 1 0 1.341187 3.009710 0.536180 13 1 0 2.558639 2.188494 -0.504458 14 6 0 2.792488 -0.481048 -0.838903 15 1 0 3.334052 0.383131 -1.194810 16 1 0 3.182484 -1.411679 -1.225420 17 16 0 -1.521051 0.361735 -0.952621 18 8 0 -2.774608 0.589101 -0.344498 19 8 0 -0.886950 -0.738705 -1.567858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.435432 2.831109 0.000000 4 C 1.457193 2.440129 1.347489 0.000000 5 H 1.090823 2.135733 3.393838 2.185146 0.000000 6 H 2.184516 3.396149 2.134864 1.088679 2.460913 7 C 2.472236 1.473964 2.528948 2.880829 3.474096 8 C 2.874186 2.525063 1.474769 2.472366 3.963628 9 H 3.440000 3.921734 1.091093 2.130618 4.306960 10 H 2.130419 1.091045 3.922089 3.442885 2.491192 11 C 3.678044 2.442735 3.783371 4.223849 4.576021 12 H 4.048971 2.705020 4.666494 4.883941 4.769154 13 H 4.602417 3.452545 4.222020 4.923558 5.562808 14 C 4.216729 3.778990 2.442194 3.676677 5.305321 15 H 4.918819 4.219707 3.453130 4.603063 6.003852 16 H 4.874230 4.661153 2.700347 4.043067 5.935246 17 S 3.042955 2.892859 3.551279 3.376835 3.557164 18 O 3.289633 3.349594 4.506856 3.930888 3.360237 19 O 3.424252 3.501783 2.933751 3.131132 4.115145 6 7 8 9 10 6 H 0.000000 7 C 3.968053 0.000000 8 C 3.473550 1.487825 0.000000 9 H 2.494130 3.500797 2.188901 0.000000 10 H 4.306749 2.189771 3.499201 5.012690 0.000000 11 C 5.310299 1.343579 2.487759 4.660840 2.641118 12 H 5.942741 2.137755 3.487957 5.615968 2.443407 13 H 6.006822 2.140093 2.771808 4.925586 3.721214 14 C 4.574472 2.485723 1.343318 2.637992 4.659361 15 H 5.562579 2.770920 2.141267 3.718073 4.926906 16 H 4.763299 3.486108 2.136253 2.435133 5.613605 17 S 4.020111 3.133712 3.481379 4.282108 3.326054 18 O 4.357996 4.078604 4.635710 5.283766 3.474874 19 O 3.684602 3.359362 3.071693 3.358792 4.242126 11 12 13 14 15 11 C 0.000000 12 H 1.079531 0.000000 13 H 1.080168 1.799865 0.000000 14 C 2.943320 4.022751 2.700554 0.000000 15 H 2.701685 3.723809 2.082591 1.080170 0.000000 16 H 4.023731 5.103165 3.724273 1.080539 1.801458 17 S 3.828945 4.173813 4.492413 4.396571 4.861188 18 O 4.758326 4.855380 5.570204 5.690538 6.170996 19 O 4.204276 4.841713 4.644502 3.759791 4.383439 16 17 18 19 16 H 0.000000 17 S 5.034149 0.000000 18 O 6.345557 1.411706 0.000000 19 O 4.138895 1.411229 2.612075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880800 0.8075891 0.7837900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3498346227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103563153617E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397212 -0.000132817 0.000394129 2 6 0.000385007 -0.000107166 0.000416756 3 6 0.000781521 -0.000122926 0.000793926 4 6 0.000629830 -0.000120296 0.000629103 5 1 0.000026867 -0.000012100 0.000023055 6 1 0.000064563 -0.000009860 0.000064080 7 6 0.000340175 -0.000085410 0.000364315 8 6 0.000457823 -0.000082098 0.000434054 9 1 0.000088758 -0.000000035 0.000103616 10 1 0.000026623 -0.000009291 0.000030305 11 6 0.000136616 -0.000073039 0.000167019 12 1 0.000003008 -0.000007553 0.000005702 13 1 0.000005035 -0.000003705 0.000007722 14 6 0.000167254 -0.000002715 0.000112978 15 1 -0.000017780 -0.000005060 -0.000015020 16 1 0.000020249 0.000001717 0.000011953 17 16 -0.001773534 0.000102023 -0.001815414 18 8 -0.000265222 0.000377915 0.000051920 19 8 -0.001474004 0.000292415 -0.001780198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815414 RMS 0.000523258 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004628271 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97339 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478480 -0.373089 1.818528 2 6 0 0.063054 0.801493 1.436838 3 6 0 1.072071 -1.648830 0.440020 4 6 0 0.034762 -1.634531 1.299817 5 1 0 -1.315498 -0.421297 2.516289 6 1 0 -0.457509 -2.549036 1.626354 7 6 0 1.208476 0.875280 0.512201 8 6 0 1.745355 -0.413512 -0.001888 9 1 0 1.453583 -2.582628 0.024186 10 1 0 -0.311716 1.750668 1.822752 11 6 0 1.721101 2.068285 0.166993 12 1 0 1.341918 3.008691 0.537463 13 1 0 2.559953 2.187980 -0.502897 14 6 0 2.795181 -0.481182 -0.837252 15 1 0 3.332584 0.383666 -1.197815 16 1 0 3.186123 -1.411629 -1.223236 17 16 0 -1.530538 0.362391 -0.962529 18 8 0 -2.777857 0.593199 -0.343705 19 8 0 -0.902677 -0.735910 -1.586929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.435571 2.831226 0.000000 4 C 1.457297 2.440039 1.347392 0.000000 5 H 1.090777 2.135612 3.393849 2.185164 0.000000 6 H 2.184517 3.396019 2.134801 1.088704 2.460772 7 C 2.471991 1.473903 2.528823 2.880468 3.473892 8 C 2.874194 2.525134 1.474655 2.472136 3.963597 9 H 3.440144 3.921916 1.091076 2.130534 4.306941 10 H 2.130298 1.091016 3.922167 3.442830 2.491185 11 C 3.677775 2.442619 3.783217 4.223491 4.575822 12 H 4.048631 2.704828 4.666349 4.883580 4.768903 13 H 4.602191 3.452451 4.221848 4.923206 5.562637 14 C 4.216836 3.779055 2.442117 3.676573 5.305422 15 H 4.918863 4.219692 3.453037 4.602925 6.003932 16 H 4.874445 4.661272 2.700352 4.043088 5.935436 17 S 3.063011 2.913642 3.575713 3.399422 3.572476 18 O 3.300924 3.359241 4.523590 3.946489 3.368570 19 O 3.450902 3.526955 2.973479 3.165378 4.135916 6 7 8 9 10 6 H 0.000000 7 C 3.967717 0.000000 8 C 3.473363 1.487787 0.000000 9 H 2.494062 3.500766 2.188807 0.000000 10 H 4.306655 2.189711 3.499218 5.012840 0.000000 11 C 5.309965 1.343583 2.487654 4.660788 2.640978 12 H 5.942386 2.137730 3.487855 5.615939 2.443174 13 H 6.006505 2.140116 2.771703 4.925502 3.721071 14 C 4.574425 2.485688 1.343334 2.637809 4.659354 15 H 5.562506 2.770861 2.141268 3.717906 4.926808 16 H 4.763393 3.486083 2.136291 2.434953 5.613647 17 S 4.041053 3.152789 3.500904 4.307170 3.342249 18 O 4.374790 4.086930 4.646477 5.303424 3.480679 19 O 3.716287 3.385150 3.102961 3.399708 4.261247 11 12 13 14 15 11 C 0.000000 12 H 1.079533 0.000000 13 H 1.080163 1.799868 0.000000 14 C 2.943117 4.022565 2.700287 0.000000 15 H 2.701392 3.723533 2.082167 1.080171 0.000000 16 H 4.023534 5.102977 3.723998 1.080533 1.801438 17 S 3.841751 4.183764 4.502905 4.408985 4.868856 18 O 4.762070 4.856296 5.573230 5.697073 6.173402 19 O 4.221843 4.855232 4.659835 3.781673 4.397987 16 17 18 19 16 H 0.000000 17 S 5.045988 0.000000 18 O 6.353107 1.411390 0.000000 19 O 4.160186 1.410797 2.613128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817095 0.8013691 0.7790631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8843569836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106278515406E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384657 -0.000123446 0.000379952 2 6 0.000341548 -0.000096687 0.000363838 3 6 0.000696083 -0.000104956 0.000696022 4 6 0.000591931 -0.000110066 0.000590973 5 1 0.000027380 -0.000011426 0.000024411 6 1 0.000061751 -0.000008624 0.000060878 7 6 0.000307089 -0.000075997 0.000324558 8 6 0.000409987 -0.000071196 0.000384633 9 1 0.000077663 -0.000000067 0.000088463 10 1 0.000021904 -0.000008623 0.000024435 11 6 0.000147808 -0.000064236 0.000176416 12 1 0.000005354 -0.000006673 0.000008236 13 1 0.000007948 -0.000003191 0.000010416 14 6 0.000172177 -0.000004809 0.000123010 15 1 -0.000012536 -0.000004679 -0.000010139 16 1 0.000020363 0.000001346 0.000013127 17 16 -0.001660717 0.000110174 -0.001707507 18 8 -0.000233445 0.000332304 0.000047286 19 8 -0.001366943 0.000250854 -0.001599009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707507 RMS 0.000482183 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004561844 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.27661 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472319 -0.374787 1.824598 2 6 0 0.068331 0.799888 1.442481 3 6 0 1.082676 -1.650418 0.450785 4 6 0 0.044170 -1.636287 1.309007 5 1 0 -1.310218 -0.423352 2.521204 6 1 0 -0.445925 -2.551148 1.637883 7 6 0 1.213171 0.874040 0.517245 8 6 0 1.751504 -0.414502 0.004153 9 1 0 1.468224 -2.584529 0.039444 10 1 0 -0.307866 1.749040 1.826979 11 6 0 1.723603 2.067367 0.169899 12 1 0 1.343118 3.007675 0.539284 13 1 0 2.561791 2.187478 -0.500739 14 6 0 2.798134 -0.481334 -0.835301 15 1 0 3.331681 0.384117 -1.200120 16 1 0 3.190062 -1.411607 -1.220684 17 16 0 -1.540212 0.363134 -0.972731 18 8 0 -2.781060 0.597153 -0.342879 19 8 0 -0.918570 -0.733336 -1.605612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.435694 2.831318 0.000000 4 C 1.457386 2.439949 1.347308 0.000000 5 H 1.090730 2.135499 3.393857 2.185177 0.000000 6 H 2.184515 3.395892 2.134745 1.088725 2.460645 7 C 2.471764 1.473846 2.528702 2.880138 3.473697 8 C 2.874193 2.525194 1.474551 2.471921 3.963554 9 H 3.440267 3.922052 1.091060 2.130466 4.306919 10 H 2.130186 1.090986 3.922223 3.442769 2.491173 11 C 3.677529 2.442518 3.783069 4.223165 4.575629 12 H 4.048320 2.704657 4.666208 4.883250 4.768663 13 H 4.601980 3.452370 4.221686 4.922883 5.562466 14 C 4.216904 3.779107 2.442043 3.676452 5.305473 15 H 4.918869 4.219676 3.452948 4.602769 6.003955 16 H 4.874604 4.661369 2.700355 4.043075 5.935561 17 S 3.083824 2.934521 3.600046 3.422613 3.588737 18 O 3.312538 3.368626 4.539817 3.962185 3.377540 19 O 3.477648 3.551848 3.012440 3.199561 4.156932 6 7 8 9 10 6 H 0.000000 7 C 3.967410 0.000000 8 C 3.473186 1.487752 0.000000 9 H 2.494010 3.500720 2.188723 0.000000 10 H 4.306557 2.189654 3.499230 5.012943 0.000000 11 C 5.309662 1.343585 2.487554 4.660727 2.640855 12 H 5.942063 2.137703 3.487756 5.615892 2.442964 13 H 6.006217 2.140137 2.771603 4.925417 3.720945 14 C 4.574351 2.485664 1.343348 2.637663 4.659350 15 H 5.562405 2.770821 2.141268 3.717775 4.926728 16 H 4.763440 3.486068 2.136327 2.434829 5.613683 17 S 4.062734 3.172093 3.520570 4.331732 3.358241 18 O 4.391819 4.095163 4.657039 5.322188 3.485945 19 O 3.748078 3.410938 3.134054 3.439464 4.279933 11 12 13 14 15 11 C 0.000000 12 H 1.079534 0.000000 13 H 1.080158 1.799871 0.000000 14 C 2.942944 4.022405 2.700065 0.000000 15 H 2.701148 3.723301 2.081821 1.080171 0.000000 16 H 4.023367 5.102817 3.723769 1.080525 1.801417 17 S 3.855192 4.194446 4.514138 4.421907 4.877242 18 O 4.766179 4.857744 5.576748 5.703773 6.176233 19 O 4.239983 4.869392 4.675983 3.804047 4.413362 16 17 18 19 16 H 0.000000 17 S 5.058328 0.000000 18 O 6.360814 1.411092 0.000000 19 O 4.181995 1.410399 2.614109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754918 0.7951896 0.7742040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4214974430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108765549775E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369927 -0.000113402 0.000364421 2 6 0.000307746 -0.000087273 0.000323904 3 6 0.000619404 -0.000089442 0.000610082 4 6 0.000551735 -0.000099689 0.000549777 5 1 0.000027424 -0.000010652 0.000025187 6 1 0.000058266 -0.000007413 0.000056941 7 6 0.000279482 -0.000067289 0.000292096 8 6 0.000368146 -0.000061458 0.000342003 9 1 0.000067910 -0.000000159 0.000075405 10 1 0.000018707 -0.000008082 0.000020448 11 6 0.000154198 -0.000056221 0.000180899 12 1 0.000007129 -0.000005849 0.000010104 13 1 0.000009787 -0.000002726 0.000012069 14 6 0.000173035 -0.000005328 0.000128035 15 1 -0.000008294 -0.000004162 -0.000006289 16 1 0.000019993 0.000001151 0.000013577 17 16 -0.001557791 0.000115698 -0.001608319 18 8 -0.000203362 0.000291410 0.000041758 19 8 -0.001263442 0.000210887 -0.001432099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608319 RMS 0.000444605 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004593636 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57982 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465871 -0.376496 1.830942 2 6 0 0.073569 0.798316 1.448019 3 6 0 1.092963 -1.651901 0.461083 4 6 0 0.053711 -1.638012 1.318292 5 1 0 -1.304446 -0.425434 2.526635 6 1 0 -0.434111 -2.553234 1.649597 7 6 0 1.217863 0.872857 0.522223 8 6 0 1.757559 -0.415428 0.010012 9 1 0 1.482122 -2.586234 0.053711 10 1 0 -0.304204 1.747442 1.830948 11 6 0 1.726402 2.066482 0.173119 12 1 0 1.344756 3.006675 0.541602 13 1 0 2.564054 2.187001 -0.498105 14 6 0 2.801313 -0.481485 -0.833098 15 1 0 3.331298 0.384512 -1.201790 16 1 0 3.194235 -1.411589 -1.217855 17 16 0 -1.550084 0.363954 -0.983249 18 8 0 -2.784204 0.600962 -0.342029 19 8 0 -0.934582 -0.731017 -1.623856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.435803 2.831390 0.000000 4 C 1.457464 2.439860 1.347236 0.000000 5 H 1.090685 2.135393 3.393862 2.185184 0.000000 6 H 2.184510 3.395770 2.134695 1.088744 2.460530 7 C 2.471555 1.473792 2.528585 2.879834 3.473510 8 C 2.874185 2.525245 1.474456 2.471722 3.963505 9 H 3.440373 3.922154 1.091043 2.130409 4.306898 10 H 2.130081 1.090957 3.922262 3.442705 2.491156 11 C 3.677305 2.442432 3.782927 4.222866 4.575448 12 H 4.048037 2.704507 4.666070 4.882946 4.768438 13 H 4.601785 3.452299 4.221530 4.922586 5.562299 14 C 4.216945 3.779150 2.441974 3.676323 5.305488 15 H 4.918850 4.219659 3.452864 4.602607 6.003940 16 H 4.874726 4.661450 2.700357 4.043043 5.935641 17 S 3.105391 2.955670 3.624288 3.446320 3.605934 18 O 3.324439 3.377882 4.555525 3.977868 3.387095 19 O 3.504426 3.576541 3.050563 3.233512 4.178129 6 7 8 9 10 6 H 0.000000 7 C 3.967126 0.000000 8 C 3.473021 1.487720 0.000000 9 H 2.493970 3.500664 2.188647 0.000000 10 H 4.306457 2.189599 3.499240 5.013011 0.000000 11 C 5.309386 1.343587 2.487459 4.660654 2.640747 12 H 5.941768 2.137675 3.487661 5.615829 2.442775 13 H 6.005951 2.140158 2.771507 4.925327 3.720834 14 C 4.574263 2.485650 1.343362 2.637549 4.659345 15 H 5.562290 2.770796 2.141267 3.717670 4.926657 16 H 4.763458 3.486060 2.136359 2.434749 5.613711 17 S 4.085005 3.191702 3.540411 4.355820 3.374309 18 O 4.408908 4.103340 4.667397 5.340072 3.490937 19 O 3.779741 3.436727 3.164924 3.478005 4.298349 11 12 13 14 15 11 C 0.000000 12 H 1.079535 0.000000 13 H 1.080152 1.799874 0.000000 14 C 2.942795 4.022265 2.699876 0.000000 15 H 2.700943 3.723104 2.081538 1.080171 0.000000 16 H 4.023222 5.102677 3.723575 1.080517 1.801395 17 S 3.869257 4.205858 4.526036 4.435310 4.886315 18 O 4.770607 4.859688 5.580658 5.710590 6.179434 19 O 4.258633 4.884151 4.692824 3.826810 4.429478 16 17 18 19 16 H 0.000000 17 S 5.071110 0.000000 18 O 6.368608 1.410811 0.000000 19 O 4.204182 1.410029 2.615024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694184 0.7890561 0.7692215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9614714250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111044507195E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353884 -0.000103091 0.000348345 2 6 0.000282103 -0.000078627 0.000294717 3 6 0.000550587 -0.000075972 0.000534706 4 6 0.000510491 -0.000089397 0.000507031 5 1 0.000027125 -0.000009813 0.000025529 6 1 0.000054297 -0.000006304 0.000052531 7 6 0.000256576 -0.000059181 0.000265870 8 6 0.000331576 -0.000052698 0.000305318 9 1 0.000059325 -0.000000284 0.000064168 10 1 0.000016727 -0.000007559 0.000018023 11 6 0.000156616 -0.000048901 0.000181521 12 1 0.000008420 -0.000005084 0.000011431 13 1 0.000010757 -0.000002298 0.000012874 14 6 0.000170543 -0.000004743 0.000129222 15 1 -0.000004916 -0.000003567 -0.000003287 16 1 0.000019230 0.000001067 0.000013466 17 16 -0.001463756 0.000118759 -0.001516847 18 8 -0.000174837 0.000254829 0.000035460 19 8 -0.001164749 0.000172864 -0.001280078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516847 RMS 0.000410349 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004743449 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88304 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459159 -0.378195 1.837550 2 6 0 0.078855 0.796781 1.453571 3 6 0 1.102925 -1.653277 0.470922 4 6 0 0.063308 -1.639689 1.327593 5 1 0 -1.298219 -0.427524 2.532560 6 1 0 -0.422212 -2.555267 1.661340 7 6 0 1.222586 0.871736 0.527192 8 6 0 1.763531 -0.416285 0.015716 9 1 0 1.495287 -2.587756 0.067016 10 1 0 -0.300549 1.745872 1.834884 11 6 0 1.729461 2.065638 0.176616 12 1 0 1.346798 3.005700 0.544379 13 1 0 2.566642 2.186560 -0.495114 14 6 0 2.804682 -0.481619 -0.830683 15 1 0 3.331389 0.384876 -1.202882 16 1 0 3.198572 -1.411552 -1.214837 17 16 0 -1.560159 0.364836 -0.994106 18 8 0 -2.787273 0.604623 -0.341167 19 8 0 -0.950669 -0.728988 -1.641626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.435902 2.831449 0.000000 4 C 1.457531 2.439774 1.347172 0.000000 5 H 1.090639 2.135292 3.393865 2.185188 0.000000 6 H 2.184504 3.395653 2.134649 1.088761 2.460427 7 C 2.471362 1.473742 2.528473 2.879552 3.473332 8 C 2.874175 2.525290 1.474369 2.471538 3.963452 9 H 3.440466 3.922232 1.091026 2.130363 4.306876 10 H 2.129982 1.090927 3.922289 3.442639 2.491134 11 C 3.677102 2.442358 3.782789 4.222590 4.575279 12 H 4.047779 2.704373 4.665934 4.882664 4.768229 13 H 4.601604 3.452237 4.221379 4.922308 5.562139 14 C 4.216968 3.779187 2.441911 3.676194 5.305480 15 H 4.918817 4.219642 3.452787 4.602447 6.003898 16 H 4.874822 4.661520 2.700361 4.043003 5.935691 17 S 3.127710 2.977258 3.648439 3.470454 3.624061 18 O 3.336593 3.387137 4.570694 3.993433 3.397192 19 O 3.531190 3.601129 3.087785 3.267076 4.199464 6 7 8 9 10 6 H 0.000000 7 C 3.966863 0.000000 8 C 3.472866 1.487691 0.000000 9 H 2.493938 3.500601 2.188578 0.000000 10 H 4.306357 2.189546 3.499246 5.013054 0.000000 11 C 5.309131 1.343588 2.487366 4.660571 2.640652 12 H 5.941494 2.137646 3.487568 5.615752 2.442605 13 H 6.005702 2.140177 2.771413 4.925229 3.720736 14 C 4.574171 2.485643 1.343374 2.637459 4.659336 15 H 5.562170 2.770783 2.141265 3.717587 4.926591 16 H 4.763460 3.486056 2.136389 2.434704 5.613730 17 S 4.107714 3.211692 3.560451 4.379444 3.390732 18 O 4.425884 4.111492 4.677546 5.357072 3.495918 19 O 3.811056 3.462531 3.195535 3.515277 4.316678 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080146 1.799877 0.000000 14 C 2.942664 4.022141 2.699712 0.000000 15 H 2.700768 3.722934 2.081306 1.080170 0.000000 16 H 4.023093 5.102551 3.723405 1.080509 1.801371 17 S 3.883931 4.217997 4.538519 4.449160 4.896043 18 O 4.775306 4.862088 5.584857 5.717474 6.182950 19 O 4.277737 4.899476 4.710242 3.849867 4.446257 16 17 18 19 16 H 0.000000 17 S 5.084270 0.000000 18 O 6.376410 1.410544 0.000000 19 O 4.226611 1.409685 2.615880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634778 0.7829730 0.7641268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5044303485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113134505163E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337315 -0.000092836 0.000332495 2 6 0.000263154 -0.000070527 0.000274165 3 6 0.000488733 -0.000064214 0.000468501 4 6 0.000469278 -0.000079394 0.000464102 5 1 0.000026603 -0.000008939 0.000025584 6 1 0.000050028 -0.000005346 0.000047888 7 6 0.000237570 -0.000051603 0.000244823 8 6 0.000299527 -0.000044743 0.000273749 9 1 0.000051732 -0.000000426 0.000054479 10 1 0.000015685 -0.000006975 0.000016846 11 6 0.000155933 -0.000042177 0.000179270 12 1 0.000009321 -0.000004377 0.000012336 13 1 0.000011053 -0.000001901 0.000013020 14 6 0.000165467 -0.000003414 0.000127627 15 1 -0.000002244 -0.000002931 -0.000000957 16 1 0.000018171 0.000001046 0.000012947 17 16 -0.001377715 0.000119433 -0.001432285 18 8 -0.000147737 0.000222188 0.000028548 19 8 -0.001071872 0.000137135 -0.001143137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432285 RMS 0.000379246 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005030859 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18626 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452199 -0.379866 1.844421 2 6 0 0.084274 0.795292 1.459251 3 6 0 1.112548 -1.654544 0.480301 4 6 0 0.072887 -1.641299 1.336836 5 1 0 -1.291563 -0.429600 2.538965 6 1 0 -0.410367 -2.557222 1.672965 7 6 0 1.227372 0.870679 0.532201 8 6 0 1.769427 -0.417068 0.021287 9 1 0 1.507714 -2.589102 0.079371 10 1 0 -0.296726 1.744333 1.839004 11 6 0 1.732747 2.064846 0.180356 12 1 0 1.349214 3.004764 0.547581 13 1 0 2.569456 2.186167 -0.491878 14 6 0 2.808203 -0.481721 -0.828093 15 1 0 3.331912 0.385231 -1.203443 16 1 0 3.203002 -1.411479 -1.211711 17 16 0 -1.570438 0.365763 -1.005315 18 8 0 -2.790248 0.608135 -0.340303 19 8 0 -0.966791 -0.727279 -1.658901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.435993 2.831499 0.000000 4 C 1.457591 2.439691 1.347117 0.000000 5 H 1.090594 2.135197 3.393867 2.185189 0.000000 6 H 2.184497 3.395540 2.134607 1.088775 2.460333 7 C 2.471183 1.473695 2.528365 2.879290 3.473162 8 C 2.874165 2.525331 1.474290 2.471368 3.963397 9 H 3.440550 3.922292 1.091009 2.130323 4.306855 10 H 2.129888 1.090895 3.922307 3.442571 2.491110 11 C 3.676917 2.442295 3.782655 4.222333 4.575122 12 H 4.047543 2.704253 4.665800 4.882401 4.768036 13 H 4.601437 3.452183 4.221229 4.922048 5.561988 14 C 4.216981 3.779219 2.441855 3.676071 5.305457 15 H 4.918775 4.219626 3.452716 4.602291 6.003839 16 H 4.874901 4.661581 2.700367 4.042960 5.935719 17 S 3.150780 2.999442 3.672480 3.494923 3.643115 18 O 3.348976 3.396513 4.585294 4.008777 3.407805 19 O 3.557916 3.625718 3.124045 3.300122 4.220920 6 7 8 9 10 6 H 0.000000 7 C 3.966616 0.000000 8 C 3.472722 1.487666 0.000000 9 H 2.493911 3.500534 2.188515 0.000000 10 H 4.306259 2.189493 3.499248 5.013080 0.000000 11 C 5.308892 1.343590 2.487277 4.660480 2.640569 12 H 5.941238 2.137616 3.487478 5.615664 2.442453 13 H 6.005467 2.140196 2.771321 4.925122 3.720649 14 C 4.574078 2.485641 1.343385 2.637389 4.659325 15 H 5.562050 2.770778 2.141263 3.717521 4.926526 16 H 4.763456 3.486056 2.136416 2.434685 5.613743 17 S 4.130713 3.232126 3.580703 4.402590 3.407777 18 O 4.442586 4.119643 4.687475 5.373168 3.501139 19 O 3.841827 3.488374 3.225857 3.551219 4.335112 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080139 1.799880 0.000000 14 C 2.942546 4.022027 2.699568 0.000000 15 H 2.700618 3.722786 2.081114 1.080168 0.000000 16 H 4.022976 5.102435 3.723251 1.080500 1.801347 17 S 3.899196 4.230861 4.551507 4.463422 4.906391 18 O 4.780228 4.864907 5.589239 5.724367 6.186723 19 O 4.297247 4.915342 4.728124 3.873129 4.463628 16 17 18 19 16 H 0.000000 17 S 5.097737 0.000000 18 O 6.384140 1.410291 0.000000 19 O 4.249151 1.409364 2.616682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576565 0.7769438 0.7589336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0505050385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115053687068E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320890 -0.000082880 0.000317502 2 6 0.000249526 -0.000062816 0.000260344 3 6 0.000432975 -0.000053883 0.000410162 4 6 0.000428994 -0.000069828 0.000422155 5 1 0.000025961 -0.000008059 0.000025476 6 1 0.000045623 -0.000004556 0.000043213 7 6 0.000221702 -0.000044505 0.000227966 8 6 0.000271264 -0.000037455 0.000246496 9 1 0.000044975 -0.000000576 0.000046080 10 1 0.000015337 -0.000006300 0.000016624 11 6 0.000152980 -0.000035976 0.000175022 12 1 0.000009925 -0.000003727 0.000012925 13 1 0.000010846 -0.000001530 0.000012678 14 6 0.000158564 -0.000001616 0.000124176 15 1 -0.000000133 -0.000002276 0.000000853 16 1 0.000016916 0.000001058 0.000012155 17 16 -0.001298891 0.000117784 -0.001353965 18 8 -0.000121925 0.000193140 0.000021189 19 8 -0.000985530 0.000104001 -0.001021053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353965 RMS 0.000351129 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005471937 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48947 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445002 -0.381491 1.851559 2 6 0 0.089902 0.793858 1.465167 3 6 0 1.121807 -1.655697 0.489213 4 6 0 0.082377 -1.642826 1.345957 5 1 0 -1.284489 -0.431641 2.545853 6 1 0 -0.398702 -2.559079 1.684340 7 6 0 1.232247 0.869695 0.537297 8 6 0 1.775245 -0.417772 0.026743 9 1 0 1.519381 -2.590278 0.090772 10 1 0 -0.292576 1.742831 1.843510 11 6 0 1.736228 2.064115 0.184309 12 1 0 1.351979 3.003879 0.551182 13 1 0 2.572405 2.185836 -0.488501 14 6 0 2.811843 -0.481776 -0.825359 15 1 0 3.332834 0.385593 -1.203507 16 1 0 3.207457 -1.411354 -1.208547 17 16 0 -1.580917 0.366715 -1.016884 18 8 0 -2.793107 0.611494 -0.339449 19 8 0 -0.982916 -0.725921 -1.675673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.436078 2.831543 0.000000 4 C 1.457644 2.439610 1.347068 0.000000 5 H 1.090549 2.135106 3.393869 2.185187 0.000000 6 H 2.184490 3.395432 2.134567 1.088788 2.460248 7 C 2.471015 1.473651 2.528263 2.879044 3.473001 8 C 2.874154 2.525370 1.474217 2.471211 3.963342 9 H 3.440626 3.922340 1.090991 2.130290 4.306835 10 H 2.129799 1.090863 3.922320 3.442503 2.491085 11 C 3.676748 2.442240 3.782523 4.222092 4.574977 12 H 4.047327 2.704145 4.665669 4.882154 4.767858 13 H 4.601282 3.452136 4.221082 4.921802 5.561845 14 C 4.216988 3.779248 2.441805 3.675954 5.305424 15 H 4.918728 4.219610 3.452652 4.602143 6.003769 16 H 4.874969 4.661637 2.700375 4.042919 5.935734 17 S 3.174600 3.022362 3.696377 3.519634 3.663105 18 O 3.361567 3.406117 4.599281 4.023799 3.418921 19 O 3.584598 3.650417 3.159284 3.332538 4.242502 6 7 8 9 10 6 H 0.000000 7 C 3.966384 0.000000 8 C 3.472588 1.487644 0.000000 9 H 2.493888 3.500464 2.188458 0.000000 10 H 4.306162 2.189440 3.499247 5.013094 0.000000 11 C 5.308667 1.343591 2.487190 4.660381 2.640496 12 H 5.940996 2.137585 3.487390 5.615567 2.442318 13 H 6.005243 2.140213 2.771231 4.925006 3.720571 14 C 4.573989 2.485644 1.343395 2.637335 4.659309 15 H 5.561935 2.770779 2.141260 3.717470 4.926460 16 H 4.763450 3.486059 2.136441 2.434685 5.613748 17 S 4.153856 3.253054 3.601167 4.425219 3.425693 18 O 4.458860 4.127811 4.697161 5.388319 3.506834 19 O 3.871881 3.514281 3.255860 3.585756 4.353843 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080131 1.799882 0.000000 14 C 2.942438 4.021922 2.699437 0.000000 15 H 2.700485 3.722652 2.080951 1.080165 0.000000 16 H 4.022866 5.102326 3.723108 1.080490 1.801323 17 S 3.915033 4.244449 4.564918 4.478054 4.917330 18 O 4.785321 4.868107 5.593701 5.731214 6.190701 19 O 4.317126 4.931736 4.746368 3.896516 4.481529 16 17 18 19 16 H 0.000000 17 S 5.111437 0.000000 18 O 6.391714 1.410049 0.000000 19 O 4.271680 1.409064 2.617434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519398 0.7709718 0.7536584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5998546699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000481 -0.000086 0.000470 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116819258818E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305127 -0.000073389 0.000303804 2 6 0.000239990 -0.000055423 0.000251589 3 6 0.000382528 -0.000044743 0.000358530 4 6 0.000390331 -0.000060791 0.000382078 5 1 0.000025286 -0.000007195 0.000025306 6 1 0.000041221 -0.000003933 0.000038662 7 6 0.000208313 -0.000037856 0.000214430 8 6 0.000246139 -0.000030746 0.000222845 9 1 0.000038918 -0.000000724 0.000038759 10 1 0.000015489 -0.000005530 0.000017091 11 6 0.000148469 -0.000030234 0.000169500 12 1 0.000010310 -0.000003128 0.000013283 13 1 0.000010286 -0.000001184 0.000012015 14 6 0.000150511 0.000000455 0.000119620 15 1 0.000001554 -0.000001621 0.000002278 16 1 0.000015542 0.000001089 0.000011202 17 16 -0.001226516 0.000113905 -0.001281310 18 8 -0.000097345 0.000167380 0.000013581 19 8 -0.000906152 0.000073667 -0.000913263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281310 RMS 0.000325810 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006067104 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.79268 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437574 -0.383051 1.858974 2 6 0 0.095806 0.792492 1.471415 3 6 0 1.130670 -1.656730 0.497642 4 6 0 0.091713 -1.644253 1.354898 5 1 0 -1.277002 -0.433624 2.553239 6 1 0 -0.387334 -2.560818 1.695352 7 6 0 1.237231 0.868791 0.542517 8 6 0 1.780978 -0.418390 0.032096 9 1 0 1.530246 -2.591285 0.101197 10 1 0 -0.287957 1.741376 1.848583 11 6 0 1.739873 2.063457 0.188449 12 1 0 1.355071 3.003057 0.555162 13 1 0 2.575407 2.185577 -0.485076 14 6 0 2.815569 -0.481774 -0.822505 15 1 0 3.334129 0.385979 -1.203096 16 1 0 3.211874 -1.411164 -1.205406 17 16 0 -1.591584 0.367669 -1.028816 18 8 0 -2.795822 0.614701 -0.338615 19 8 0 -0.999013 -0.724938 -1.691944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.436159 2.831584 0.000000 4 C 1.457693 2.439533 1.347024 0.000000 5 H 1.090505 2.135020 3.393870 2.185183 0.000000 6 H 2.184482 3.395329 2.134530 1.088800 2.460169 7 C 2.470859 1.473609 2.528167 2.878814 3.472847 8 C 2.874145 2.525407 1.474151 2.471066 3.963287 9 H 3.440697 3.922380 1.090974 2.130261 4.306815 10 H 2.129715 1.090830 3.922329 3.442435 2.491059 11 C 3.676593 2.442193 3.782396 4.221866 4.574843 12 H 4.047127 2.704046 4.665541 4.881920 4.767694 13 H 4.601139 3.452095 4.220939 4.921569 5.561711 14 C 4.216992 3.779277 2.441761 3.675845 5.305385 15 H 4.918682 4.219597 3.452594 4.602004 6.003694 16 H 4.875029 4.661689 2.700386 4.042881 5.935740 17 S 3.199164 3.046131 3.720071 3.544490 3.684040 18 O 3.374350 3.416040 4.612597 4.038405 3.430542 19 O 3.611249 3.675332 3.193442 3.364234 4.264238 6 7 8 9 10 6 H 0.000000 7 C 3.966164 0.000000 8 C 3.472463 1.487624 0.000000 9 H 2.493866 3.500393 2.188405 0.000000 10 H 4.306068 2.189387 3.499244 5.013100 0.000000 11 C 5.308454 1.343592 2.487106 4.660277 2.640431 12 H 5.940767 2.137554 3.487304 5.615464 2.442196 13 H 6.005028 2.140230 2.771142 4.924885 3.720502 14 C 4.573906 2.485651 1.343405 2.637294 4.659290 15 H 5.561825 2.770785 2.141258 3.717429 4.926393 16 H 4.763443 3.486064 2.136462 2.434701 5.613749 17 S 4.177001 3.274509 3.621823 4.447265 3.444697 18 O 4.474567 4.135997 4.706570 5.402466 3.513206 19 O 3.901075 3.540279 3.285519 3.618806 4.373058 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080123 1.799885 0.000000 14 C 2.942337 4.021824 2.699314 0.000000 15 H 2.700367 3.722531 2.080809 1.080162 0.000000 16 H 4.022761 5.102221 3.722971 1.080480 1.801299 17 S 3.931417 4.258760 4.578675 4.493007 4.928830 18 O 4.790535 4.871652 5.598143 5.737954 6.194831 19 O 4.337340 4.948650 4.764882 3.919960 4.499914 16 17 18 19 16 H 0.000000 17 S 5.125294 0.000000 18 O 6.399052 1.409819 0.000000 19 O 4.294088 1.408783 2.618139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463132 0.7650607 0.7483195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1526959859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118447425996E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290375 -0.000064456 0.000291620 2 6 0.000233490 -0.000048331 0.000246492 3 6 0.000336725 -0.000036614 0.000312650 4 6 0.000353768 -0.000052320 0.000344470 5 1 0.000024643 -0.000006366 0.000025131 6 1 0.000036934 -0.000003447 0.000034341 7 6 0.000196826 -0.000031632 0.000203461 8 6 0.000223608 -0.000024541 0.000202192 9 1 0.000033447 -0.000000853 0.000032335 10 1 0.000015982 -0.000004702 0.000018013 11 6 0.000142986 -0.000024913 0.000163275 12 1 0.000010546 -0.000002582 0.000013482 13 1 0.000009477 -0.000000866 0.000011160 14 6 0.000141877 0.000002658 0.000114538 15 1 0.000002921 -0.000000980 0.000003416 16 1 0.000014121 0.000001133 0.000010180 17 16 -0.001159891 0.000107918 -0.001213731 18 8 -0.000073914 0.000144610 0.000005870 19 8 -0.000833922 0.000046283 -0.000818897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213731 RMS 0.000303081 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006814634 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09589 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429920 -0.384528 1.866681 2 6 0 0.102042 0.791207 1.478075 3 6 0 1.139096 -1.657635 0.505565 4 6 0 0.100835 -1.645565 1.363609 5 1 0 -1.269097 -0.435530 2.561148 6 1 0 -0.376364 -2.562420 1.705904 7 6 0 1.242337 0.867977 0.547891 8 6 0 1.786616 -0.418912 0.037349 9 1 0 1.540256 -2.592123 0.110612 10 1 0 -0.282748 1.739980 1.854377 11 6 0 1.743658 2.062882 0.192753 12 1 0 1.358475 3.002310 0.559505 13 1 0 2.578389 2.185401 -0.481680 14 6 0 2.819351 -0.481703 -0.819551 15 1 0 3.335779 0.386402 -1.202221 16 1 0 3.216197 -1.410899 -1.202334 17 16 0 -1.602423 0.368596 -1.041098 18 8 0 -2.798365 0.617754 -0.337811 19 8 0 -1.015055 -0.724350 -1.707731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.436236 2.831622 0.000000 4 C 1.457737 2.439460 1.346986 0.000000 5 H 1.090461 2.134937 3.393870 2.185177 0.000000 6 H 2.184475 3.395231 2.134494 1.088810 2.460097 7 C 2.470713 1.473570 2.528076 2.878597 3.472700 8 C 2.874138 2.525444 1.474091 2.470931 3.963234 9 H 3.440763 3.922415 1.090956 2.130237 4.306796 10 H 2.129635 1.090796 3.922336 3.442369 2.491035 11 C 3.676451 2.442153 3.782273 4.221652 4.574719 12 H 4.046942 2.703954 4.665418 4.881699 4.767542 13 H 4.601007 3.452059 4.220799 4.921348 5.561586 14 C 4.216995 3.779306 2.441722 3.675744 5.305344 15 H 4.918636 4.219586 3.452541 4.601873 6.003616 16 H 4.875086 4.661740 2.700398 4.042847 5.935740 17 S 3.224460 3.070835 3.743488 3.569390 3.705928 18 O 3.387312 3.426351 4.625178 4.052505 3.442678 19 O 3.637895 3.700564 3.226464 3.395140 4.286173 6 7 8 9 10 6 H 0.000000 7 C 3.965957 0.000000 8 C 3.472345 1.487608 0.000000 9 H 2.493847 3.500323 2.188356 0.000000 10 H 4.305979 2.189333 3.499239 5.013100 0.000000 11 C 5.308251 1.343593 2.487026 4.660170 2.640375 12 H 5.940548 2.137522 3.487221 5.615356 2.442085 13 H 6.004823 2.140247 2.771055 4.924760 3.720439 14 C 4.573828 2.485660 1.343414 2.637263 4.659268 15 H 5.561721 2.770795 2.141254 3.717397 4.926327 16 H 4.763438 3.486070 2.136482 2.434726 5.613745 17 S 4.200011 3.296502 3.642637 4.468638 3.464969 18 O 4.489584 4.144195 4.715662 5.415535 3.520427 19 O 3.929291 3.566392 3.314809 3.650282 4.392926 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080114 1.799888 0.000000 14 C 2.942242 4.021729 2.699197 0.000000 15 H 2.700257 3.722417 2.080677 1.080157 0.000000 16 H 4.022660 5.102120 3.722837 1.080470 1.801275 17 S 3.948322 4.273791 4.592702 4.508234 4.940862 18 O 4.795817 4.875510 5.602472 5.744528 6.199068 19 O 4.357866 4.966085 4.783586 3.943401 4.518747 16 17 18 19 16 H 0.000000 17 S 5.139231 0.000000 18 O 6.406074 1.409599 0.000000 19 O 4.316280 1.408521 2.618800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407631 0.7592151 0.7429370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7093253034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119953261499E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276818 -0.000056150 0.000280946 2 6 0.000229129 -0.000041567 0.000243868 3 6 0.000295021 -0.000029349 0.000271731 4 6 0.000319602 -0.000044400 0.000309691 5 1 0.000024074 -0.000005588 0.000024975 6 1 0.000032842 -0.000003061 0.000030315 7 6 0.000186775 -0.000025815 0.000194437 8 6 0.000203239 -0.000018800 0.000184038 9 1 0.000028470 -0.000000936 0.000026679 10 1 0.000016698 -0.000003874 0.000019191 11 6 0.000136984 -0.000019988 0.000156771 12 1 0.000010687 -0.000002090 0.000013567 13 1 0.000008496 -0.000000576 0.000010227 14 6 0.000133102 0.000004887 0.000109330 15 1 0.000004051 -0.000000366 0.000004351 16 1 0.000012706 0.000001193 0.000009156 17 16 -0.001098275 0.000100003 -0.001150613 18 8 -0.000051628 0.000124564 -0.000001791 19 8 -0.000768791 0.000021913 -0.000736869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150613 RMS 0.000282703 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007700882 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39910 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422043 -0.385906 1.874694 2 6 0 0.108650 0.790015 1.485209 3 6 0 1.147044 -1.658406 0.512958 4 6 0 0.109689 -1.646749 1.372050 5 1 0 -1.260766 -0.437339 2.569608 6 1 0 -0.365880 -2.563872 1.715918 7 6 0 1.247570 0.867262 0.553439 8 6 0 1.792141 -0.419332 0.042504 9 1 0 1.549353 -2.592789 0.118975 10 1 0 -0.276853 1.738655 1.861013 11 6 0 1.747556 2.062399 0.197201 12 1 0 1.362175 3.001649 0.564201 13 1 0 2.581289 2.185317 -0.478379 14 6 0 2.823164 -0.481554 -0.816510 15 1 0 3.337773 0.386871 -1.200883 16 1 0 3.220378 -1.410549 -1.199369 17 16 0 -1.613407 0.369469 -1.053713 18 8 0 -2.800704 0.620654 -0.337046 19 8 0 -1.031024 -0.724173 -1.723057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.436311 2.831660 0.000000 4 C 1.457777 2.439390 1.346951 0.000000 5 H 1.090417 2.134858 3.393871 2.185169 0.000000 6 H 2.184468 3.395138 2.134460 1.088819 2.460030 7 C 2.470576 1.473534 2.527992 2.878393 3.472560 8 C 2.874133 2.525482 1.474035 2.470807 3.963183 9 H 3.440826 3.922446 1.090939 2.130216 4.306777 10 H 2.129560 1.090761 3.922341 3.442305 2.491013 11 C 3.676321 2.442118 3.782156 4.221452 4.574605 12 H 4.046770 2.703869 4.665300 4.881490 4.767401 13 H 4.600885 3.452027 4.220665 4.921140 5.561469 14 C 4.217000 3.779337 2.441689 3.675652 5.305302 15 H 4.918594 4.219580 3.452493 4.601752 6.003540 16 H 4.875140 4.661791 2.700410 4.042817 5.935738 17 S 3.250462 3.096524 3.766540 3.594234 3.728773 18 O 3.400439 3.437097 4.636953 4.066020 3.455343 19 O 3.664572 3.726203 3.258303 3.425209 4.308367 6 7 8 9 10 6 H 0.000000 7 C 3.965761 0.000000 8 C 3.472236 1.487594 0.000000 9 H 2.493828 3.500255 2.188312 0.000000 10 H 4.305894 2.189279 3.499231 5.013096 0.000000 11 C 5.308060 1.343594 2.486948 4.660062 2.640324 12 H 5.940341 2.137489 3.487141 5.615247 2.441984 13 H 6.004627 2.140263 2.770970 4.924635 3.720381 14 C 4.573756 2.485671 1.343423 2.637241 4.659245 15 H 5.561624 2.770807 2.141251 3.717372 4.926261 16 H 4.763434 3.486077 2.136498 2.434759 5.613738 17 S 4.222756 3.319024 3.663558 4.489234 3.486642 18 O 4.503803 4.152385 4.724389 5.427446 3.528628 19 O 3.956445 3.592643 3.343710 3.680103 4.413599 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080105 1.799892 0.000000 14 C 2.942149 4.021637 2.699082 0.000000 15 H 2.700152 3.722308 2.080550 1.080152 0.000000 16 H 4.022560 5.102019 3.722703 1.080459 1.801251 17 S 3.965712 4.289535 4.606928 4.523679 4.953398 18 O 4.801117 4.879646 5.606603 5.750882 6.203368 19 O 4.378685 4.984044 4.802412 3.966795 4.538003 16 17 18 19 16 H 0.000000 17 S 5.153170 0.000000 18 O 6.412708 1.409389 0.000000 19 O 4.338178 1.408276 2.619418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352789 0.7534411 0.7375311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2701194874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121350534262E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264479 -0.000048505 0.000271599 2 6 0.000226157 -0.000035180 0.000242734 3 6 0.000257000 -0.000022828 0.000235172 4 6 0.000287958 -0.000036993 0.000277846 5 1 0.000023604 -0.000004877 0.000024833 6 1 0.000028998 -0.000002731 0.000026619 7 6 0.000177789 -0.000020402 0.000186850 8 6 0.000184704 -0.000013503 0.000167987 9 1 0.000023916 -0.000000937 0.000021693 10 1 0.000017549 -0.000003106 0.000020456 11 6 0.000130771 -0.000015443 0.000150264 12 1 0.000010770 -0.000001656 0.000013568 13 1 0.000007401 -0.000000316 0.000009303 14 6 0.000124507 0.000007079 0.000104258 15 1 0.000004993 0.000000199 0.000005135 16 1 0.000011337 0.000001277 0.000008179 17 16 -0.001040971 0.000090397 -0.001091206 18 8 -0.000030457 0.000106986 -0.000009324 19 8 -0.000710505 0.000000541 -0.000665967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091206 RMS 0.000264412 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008710128 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.70231 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413946 -0.387169 1.883021 2 6 0 0.115658 0.788927 1.492862 3 6 0 1.154473 -1.659035 0.519797 4 6 0 0.118231 -1.647792 1.380188 5 1 0 -1.252001 -0.439034 2.578641 6 1 0 -0.355955 -2.565161 1.725336 7 6 0 1.252929 0.866654 0.559173 8 6 0 1.797535 -0.419642 0.047558 9 1 0 1.557478 -2.593283 0.126250 10 1 0 -0.270202 1.737416 1.868582 11 6 0 1.751547 2.062018 0.201778 12 1 0 1.366159 3.001085 0.569239 13 1 0 2.584057 2.185334 -0.475222 14 6 0 2.826988 -0.481321 -0.813389 15 1 0 3.340104 0.387397 -1.199081 16 1 0 3.224381 -1.410108 -1.196537 17 16 0 -1.624508 0.370256 -1.066628 18 8 0 -2.802809 0.623407 -0.336329 19 8 0 -1.046906 -0.724412 -1.737957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.436383 2.831697 0.000000 4 C 1.457815 2.439324 1.346921 0.000000 5 H 1.090373 2.134782 3.393871 2.185160 0.000000 6 H 2.184463 3.395050 2.134428 1.088828 2.459968 7 C 2.470449 1.473500 2.527914 2.878201 3.472426 8 C 2.874131 2.525520 1.473985 2.470691 3.963134 9 H 3.440886 3.922475 1.090922 2.130198 4.306760 10 H 2.129490 1.090727 3.922346 3.442243 2.490993 11 C 3.676202 2.442088 3.782046 4.221263 4.574500 12 H 4.046611 2.703789 4.665187 4.881292 4.767271 13 H 4.600772 3.452000 4.220539 4.920945 5.561361 14 C 4.217007 3.779370 2.441660 3.675568 5.305263 15 H 4.918557 4.219578 3.452449 4.601639 6.003466 16 H 4.875193 4.661843 2.700423 4.042792 5.935735 17 S 3.277131 3.123212 3.789130 3.618918 3.752559 18 O 3.413714 3.448302 4.647857 4.078879 3.468549 19 O 3.691322 3.752324 3.288928 3.454418 4.330880 6 7 8 9 10 6 H 0.000000 7 C 3.965576 0.000000 8 C 3.472133 1.487583 0.000000 9 H 2.493810 3.500190 2.188271 0.000000 10 H 4.305814 2.189225 3.499223 5.013091 0.000000 11 C 5.307879 1.343595 2.486873 4.659956 2.640279 12 H 5.940145 2.137456 3.487063 5.615139 2.441890 13 H 6.004442 2.140279 2.770887 4.924511 3.720329 14 C 4.573690 2.485684 1.343432 2.637226 4.659222 15 H 5.561534 2.770821 2.141247 3.717352 4.926197 16 H 4.763433 3.486085 2.136512 2.434796 5.613731 17 S 4.245110 3.342048 3.684526 4.508942 3.509804 18 O 4.517136 4.160541 4.732704 5.438122 3.537901 19 O 3.982482 3.619052 3.372209 3.708203 4.435198 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080096 1.799896 0.000000 14 C 2.942059 4.021546 2.698967 0.000000 15 H 2.700051 3.722201 2.080422 1.080147 0.000000 16 H 4.022460 5.101919 3.722568 1.080449 1.801228 17 S 3.983549 4.305974 4.621287 4.539287 4.966408 18 O 4.806384 4.884025 5.610458 5.756963 6.207691 19 O 4.399785 5.002535 4.821309 3.990110 4.557671 16 17 18 19 16 H 0.000000 17 S 5.167040 0.000000 18 O 6.418892 1.409190 0.000000 19 O 4.359727 1.408050 2.619994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298529 0.7477456 0.7321216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8355168910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122651531401E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253253 -0.000041552 0.000263251 2 6 0.000223945 -0.000029222 0.000242271 3 6 0.000222338 -0.000016954 0.000202478 4 6 0.000258838 -0.000030040 0.000248905 5 1 0.000023234 -0.000004244 0.000024673 6 1 0.000025434 -0.000002413 0.000023258 7 6 0.000169573 -0.000015390 0.000180273 8 6 0.000167759 -0.000008647 0.000153718 9 1 0.000019731 -0.000000812 0.000017315 10 1 0.000018469 -0.000002462 0.000021673 11 6 0.000124565 -0.000011267 0.000143925 12 1 0.000010817 -0.000001284 0.000013502 13 1 0.000006234 -0.000000088 0.000008454 14 6 0.000116297 0.000009185 0.000099460 15 1 0.000005784 0.000000693 0.000005815 16 1 0.000010038 0.000001392 0.000007276 17 16 -0.000987162 0.000079365 -0.001034703 18 8 -0.000010494 0.000091659 -0.000016628 19 8 -0.000658654 -0.000017921 -0.000604914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034703 RMS 0.000247917 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009809951 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.00551 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405639 -0.388306 1.891668 2 6 0 0.123079 0.787954 1.501056 3 6 0 1.161349 -1.659516 0.526062 4 6 0 0.126424 -1.648684 1.387998 5 1 0 -1.242801 -0.440600 2.588262 6 1 0 -0.346644 -2.566276 1.734115 7 6 0 1.258408 0.866160 0.565097 8 6 0 1.802781 -0.419836 0.052505 9 1 0 1.564585 -2.593600 0.132409 10 1 0 -0.262753 1.736272 1.877135 11 6 0 1.755613 2.061746 0.206469 12 1 0 1.370414 3.000626 0.574609 13 1 0 2.586657 2.185458 -0.472242 14 6 0 2.830805 -0.480996 -0.810196 15 1 0 3.342766 0.387985 -1.196813 16 1 0 3.228178 -1.409570 -1.193850 17 16 0 -1.635691 0.370929 -1.079804 18 8 0 -2.804652 0.626018 -0.335666 19 8 0 -1.062699 -0.725067 -1.752474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.436454 2.831736 0.000000 4 C 1.457850 2.439262 1.346894 0.000000 5 H 1.090330 2.134711 3.393871 2.185149 0.000000 6 H 2.184458 3.394968 2.134396 1.088836 2.459911 7 C 2.470329 1.473468 2.527842 2.878020 3.472300 8 C 2.874131 2.525560 1.473939 2.470584 3.963087 9 H 3.440944 3.922504 1.090905 2.130183 4.306743 10 H 2.129426 1.090692 3.922351 3.442185 2.490977 11 C 3.676093 2.442063 3.781942 4.221086 4.574403 12 H 4.046463 2.703713 4.665081 4.881106 4.767151 13 H 4.600670 3.451976 4.220419 4.920761 5.561260 14 C 4.217017 3.779405 2.441635 3.675491 5.305225 15 H 4.918524 4.219580 3.452410 4.601535 6.003396 16 H 4.875247 4.661896 2.700436 4.042771 5.935734 17 S 3.304408 3.150876 3.811161 3.643341 3.777254 18 O 3.427117 3.459968 4.657833 4.091026 3.482298 19 O 3.718186 3.778989 3.318329 3.482764 4.353773 6 7 8 9 10 6 H 0.000000 7 C 3.965402 0.000000 8 C 3.472037 1.487574 0.000000 9 H 2.493793 3.500129 2.188235 0.000000 10 H 4.305741 2.189171 3.499214 5.013085 0.000000 11 C 5.307709 1.343597 2.486801 4.659852 2.640239 12 H 5.939961 2.137423 3.486989 5.615033 2.441803 13 H 6.004268 2.140295 2.770808 4.924391 3.720279 14 C 4.573630 2.485698 1.343439 2.637217 4.659198 15 H 5.561451 2.770835 2.141244 3.717338 4.926134 16 H 4.763434 3.486093 2.136524 2.434837 5.613722 17 S 4.266961 3.365525 3.705472 4.527655 3.534488 18 O 4.529518 4.168633 4.740562 5.447501 3.548296 19 O 4.007378 3.645637 3.400307 3.734544 4.457820 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080087 1.799900 0.000000 14 C 2.941970 4.021457 2.698851 0.000000 15 H 2.699951 3.722096 2.080292 1.080141 0.000000 16 H 4.022361 5.101820 3.722432 1.080438 1.801206 17 S 4.001788 4.323084 4.635717 4.555003 4.979861 18 O 4.811574 4.888614 5.613976 5.762728 6.212003 19 O 4.421161 5.021567 4.840242 4.013331 4.577746 16 17 18 19 16 H 0.000000 17 S 5.180773 0.000000 18 O 6.424573 1.409001 0.000000 19 O 4.380894 1.407840 2.620530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244820 0.7421360 0.7267263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4059812441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866905777E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242943 -0.000035310 0.000255500 2 6 0.000221963 -0.000023736 0.000241787 3 6 0.000190803 -0.000011643 0.000173271 4 6 0.000232137 -0.000023480 0.000222696 5 1 0.000022955 -0.000003697 0.000024452 6 1 0.000022162 -0.000002070 0.000020223 7 6 0.000161887 -0.000010783 0.000174361 8 6 0.000152217 -0.000004229 0.000140955 9 1 0.000015876 -0.000000526 0.000013501 10 1 0.000019403 -0.000001988 0.000022732 11 6 0.000118499 -0.000007444 0.000137833 12 1 0.000010841 -0.000000976 0.000013373 13 1 0.000005029 0.000000110 0.000007725 14 6 0.000108605 0.000011171 0.000094998 15 1 0.000006438 0.000001096 0.000006415 16 1 0.000008826 0.000001543 0.000006463 17 16 -0.000936021 0.000067183 -0.000980217 18 8 0.000008158 0.000078378 -0.000023646 19 8 -0.000612721 -0.000033597 -0.000552423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980217 RMS 0.000232914 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= -0.0000000005 Current lowest Hessian eigenvalue = 0.0000000295 Pt 56 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010970800 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30871 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397131 -0.389307 1.900627 2 6 0 0.130914 0.787102 1.509795 3 6 0 1.167647 -1.659844 0.531742 4 6 0 0.134238 -1.649419 1.395464 5 1 0 -1.233171 -0.442027 2.598470 6 1 0 -0.337985 -2.567208 1.742231 7 6 0 1.263999 0.865787 0.571207 8 6 0 1.807864 -0.419908 0.057342 9 1 0 1.570644 -2.593738 0.137440 10 1 0 -0.254487 1.735231 1.886692 11 6 0 1.759737 2.061590 0.211265 12 1 0 1.374928 3.000277 0.580300 13 1 0 2.589064 2.185695 -0.469457 14 6 0 2.834605 -0.480576 -0.806933 15 1 0 3.345755 0.388639 -1.194077 16 1 0 3.231753 -1.408932 -1.191317 17 16 0 -1.646918 0.371459 -1.093190 18 8 0 -2.806208 0.628497 -0.335064 19 8 0 -1.078408 -0.726133 -1.766658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.436522 2.831775 0.000000 4 C 1.457884 2.439204 1.346869 0.000000 5 H 1.090287 2.134643 3.393872 2.185137 0.000000 6 H 2.184454 3.394892 2.134366 1.088843 2.459857 7 C 2.470218 1.473438 2.527777 2.877850 3.472180 8 C 2.874133 2.525600 1.473898 2.470484 3.963043 9 H 3.441001 3.922533 1.090889 2.130170 4.306728 10 H 2.129368 1.090658 3.922358 3.442132 2.490965 11 C 3.675993 2.442041 3.781844 4.220919 4.574314 12 H 4.046325 2.703642 4.664982 4.880930 4.767038 13 H 4.600576 3.451956 4.220307 4.920589 5.561167 14 C 4.217029 3.779442 2.441613 3.675422 5.305191 15 H 4.918496 4.219586 3.452375 4.601440 6.003331 16 H 4.875301 4.661950 2.700449 4.042755 5.935734 17 S 3.332217 3.179461 3.832541 3.667405 3.802801 18 O 3.440623 3.472080 4.666838 4.102420 3.496583 19 O 3.745206 3.806243 3.346524 3.510269 4.377101 6 7 8 9 10 6 H 0.000000 7 C 3.965237 0.000000 8 C 3.471947 1.487568 0.000000 9 H 2.493777 3.500072 2.188201 0.000000 10 H 4.305674 2.189117 3.499205 5.013079 0.000000 11 C 5.307548 1.343599 2.486733 4.659751 2.640202 12 H 5.939786 2.137390 3.486917 5.614930 2.441720 13 H 6.004104 2.140312 2.770732 4.924275 3.720233 14 C 4.573576 2.485712 1.343447 2.637213 4.659174 15 H 5.561374 2.770849 2.141240 3.717329 4.926073 16 H 4.763437 3.486100 2.136534 2.434880 5.613713 17 S 4.288202 3.389397 3.726326 4.545277 3.560679 18 O 4.540904 4.176627 4.747926 5.455538 3.559823 19 O 4.031140 3.672423 3.428020 3.759124 4.481532 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080077 1.799905 0.000000 14 C 2.941882 4.021369 2.698736 0.000000 15 H 2.699852 3.721992 2.080159 1.080134 0.000000 16 H 4.022262 5.101721 3.722294 1.080428 1.801185 17 S 4.020379 4.340830 4.650165 4.570771 4.993722 18 O 4.816647 4.893376 5.617106 5.768143 6.216276 19 O 4.442819 5.041151 4.859200 4.036464 4.598237 16 17 18 19 16 H 0.000000 17 S 5.194310 0.000000 18 O 6.429717 1.408821 0.000000 19 O 4.401673 1.407647 2.621026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191670 0.7366194 0.7213607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9819559887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125005580821E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233284 -0.000029780 0.000247910 2 6 0.000219772 -0.000018753 0.000240731 3 6 0.000162206 -0.000006827 0.000147223 4 6 0.000207704 -0.000017270 0.000198986 5 1 0.000022740 -0.000003242 0.000024123 6 1 0.000019181 -0.000001676 0.000017496 7 6 0.000154539 -0.000006580 0.000168814 8 6 0.000137944 -0.000000257 0.000129479 9 1 0.000012329 -0.000000054 0.000010221 10 1 0.000020302 -0.000001716 0.000023548 11 6 0.000112646 -0.000003964 0.000132013 12 1 0.000010848 -0.000000735 0.000013184 13 1 0.000003816 0.000000280 0.000007141 14 6 0.000101479 0.000013013 0.000090863 15 1 0.000006962 0.000001390 0.000006953 16 1 0.000007712 0.000001731 0.000005750 17 16 -0.000886719 0.000054138 -0.000926850 18 8 0.000025369 0.000066955 -0.000030343 19 8 -0.000572116 -0.000046653 -0.000507242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926850 RMS 0.000219096 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012167800 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61191 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388440 -0.390168 1.909885 2 6 0 0.139150 0.786376 1.519063 3 6 0 1.173352 -1.660014 0.536836 4 6 0 0.141657 -1.649990 1.402574 5 1 0 -1.223124 -0.443310 2.609250 6 1 0 -0.330000 -2.567953 1.749673 7 6 0 1.269691 0.865539 0.577494 8 6 0 1.812775 -0.419856 0.062066 9 1 0 1.575643 -2.593695 0.141349 10 1 0 -0.245410 1.734300 1.897238 11 6 0 1.763910 2.061552 0.216158 12 1 0 1.379689 3.000045 0.586300 13 1 0 2.591267 2.186048 -0.466870 14 6 0 2.838381 -0.480057 -0.803599 15 1 0 3.349069 0.389364 -1.190875 16 1 0 3.235101 -1.408191 -1.188933 17 16 0 -1.658149 0.371818 -1.106729 18 8 0 -2.807457 0.630860 -0.334531 19 8 0 -1.094055 -0.727597 -1.780568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.436589 2.831814 0.000000 4 C 1.457915 2.439150 1.346848 0.000000 5 H 1.090245 2.134579 3.393873 2.185125 0.000000 6 H 2.184452 3.394821 2.134337 1.088850 2.459807 7 C 2.470114 1.473412 2.527717 2.877690 3.472066 8 C 2.874137 2.525640 1.473859 2.470391 3.963002 9 H 3.441056 3.922562 1.090874 2.130160 4.306714 10 H 2.129315 1.090625 3.922365 3.442082 2.490958 11 C 3.675901 2.442023 3.781752 4.220761 4.574231 12 H 4.046196 2.703574 4.664887 4.880763 4.766933 13 H 4.600490 3.451940 4.220202 4.920426 5.561081 14 C 4.217043 3.779479 2.441595 3.675359 5.305160 15 H 4.918470 4.219592 3.452344 4.601351 6.003269 16 H 4.875355 4.662004 2.700462 4.042743 5.935736 17 S 3.360467 3.208883 3.853186 3.691018 3.829123 18 O 3.454206 3.484608 4.674850 4.113038 3.511381 19 O 3.772425 3.834120 3.373558 3.536974 4.400907 6 7 8 9 10 6 H 0.000000 7 C 3.965083 0.000000 8 C 3.471863 1.487564 0.000000 9 H 2.493761 3.500018 2.188172 0.000000 10 H 4.305614 2.189064 3.499196 5.013075 0.000000 11 C 5.307395 1.343601 2.486667 4.659653 2.640169 12 H 5.939619 2.137357 3.486848 5.614829 2.441642 13 H 6.003948 2.140328 2.770660 4.924161 3.720191 14 C 4.573527 2.485726 1.343453 2.637215 4.659149 15 H 5.561303 2.770863 2.141236 3.717324 4.926010 16 H 4.763444 3.486108 2.136542 2.434927 5.613703 17 S 4.308742 3.413593 3.747018 4.561729 3.588315 18 O 4.551275 4.184495 4.754770 5.462214 3.572458 19 O 4.053799 3.699437 3.455382 3.781980 4.506372 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080068 1.799911 0.000000 14 C 2.941797 4.021283 2.698623 0.000000 15 H 2.699756 3.721890 2.080029 1.080128 0.000000 16 H 4.022164 5.101623 3.722157 1.080417 1.801166 17 S 4.039272 4.359172 4.664589 4.586542 5.007956 18 O 4.821569 4.898281 5.619817 5.773184 6.220487 19 O 4.464776 5.061302 4.878189 4.059532 4.619165 16 17 18 19 16 H 0.000000 17 S 5.207599 0.000000 18 O 6.434302 1.408652 0.000000 19 O 4.422085 1.407471 2.621483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139129 0.7312019 0.7160370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5638198834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126074740149E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223995 -0.000024954 0.000240076 2 6 0.000217013 -0.000014286 0.000238660 3 6 0.000136400 -0.000002448 0.000124067 4 6 0.000185344 -0.000011377 0.000177504 5 1 0.000022555 -0.000002878 0.000023643 6 1 0.000016482 -0.000001215 0.000015048 7 6 0.000147381 -0.000002783 0.000163386 8 6 0.000124832 0.000003273 0.000119095 9 1 0.000009076 0.000000613 0.000007439 10 1 0.000021122 -0.000001656 0.000024065 11 6 0.000107043 -0.000000811 0.000126450 12 1 0.000010839 -0.000000556 0.000012934 13 1 0.000002626 0.000000424 0.000006710 14 6 0.000094927 0.000014692 0.000087017 15 1 0.000007357 0.000001567 0.000007436 16 1 0.000006704 0.000001956 0.000005135 17 16 -0.000838455 0.000040532 -0.000873765 18 8 0.000040980 0.000057204 -0.000036687 19 8 -0.000536222 -0.000057295 -0.000468212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873765 RMS 0.000206170 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013385011 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.91511 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379583 -0.390886 1.919415 2 6 0 0.147769 0.785778 1.528832 3 6 0 1.178464 -1.660023 0.541349 4 6 0 0.148670 -1.650393 1.409324 5 1 0 -1.212684 -0.444446 2.620570 6 1 0 -0.322699 -2.568506 1.756442 7 6 0 1.275474 0.865417 0.583948 8 6 0 1.817510 -0.419676 0.066674 9 1 0 1.579589 -2.593467 0.144162 10 1 0 -0.235547 1.733479 1.908733 11 6 0 1.768123 2.061636 0.221145 12 1 0 1.384683 2.999931 0.592599 13 1 0 2.593267 2.186522 -0.464469 14 6 0 2.842133 -0.479438 -0.800194 15 1 0 3.352702 0.390159 -1.187212 16 1 0 3.238225 -1.407346 -1.186688 17 16 0 -1.669345 0.371982 -1.120358 18 8 0 -2.808387 0.633123 -0.334075 19 8 0 -1.109673 -0.729444 -1.794265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.436655 2.831854 0.000000 4 C 1.457945 2.439101 1.346828 0.000000 5 H 1.090204 2.134519 3.393873 2.185112 0.000000 6 H 2.184451 3.394755 2.134310 1.088858 2.459760 7 C 2.470017 1.473387 2.527662 2.877539 3.471959 8 C 2.874143 2.525680 1.473825 2.470303 3.962963 9 H 3.441111 3.922591 1.090860 2.130153 4.306702 10 H 2.129268 1.090593 3.922375 3.442037 2.490956 11 C 3.675816 2.442009 3.781663 4.220610 4.574155 12 H 4.046074 2.703509 4.664797 4.880602 4.766835 13 H 4.600410 3.451926 4.220101 4.920271 5.561000 14 C 4.217057 3.779515 2.441580 3.675302 5.305129 15 H 4.918446 4.219598 3.452316 4.601268 6.003209 16 H 4.875408 4.662056 2.700477 4.042734 5.935738 17 S 3.389052 3.239034 3.873026 3.714091 3.856117 18 O 3.467838 3.497511 4.681866 4.122871 3.526662 19 O 3.799879 3.862646 3.399507 3.562942 4.425224 6 7 8 9 10 6 H 0.000000 7 C 3.964937 0.000000 8 C 3.471784 1.487561 0.000000 9 H 2.493746 3.499968 2.188145 0.000000 10 H 4.305561 2.189012 3.499186 5.013072 0.000000 11 C 5.307248 1.343603 2.486605 4.659555 2.640140 12 H 5.939459 2.137324 3.486782 5.614729 2.441569 13 H 6.003798 2.140344 2.770592 4.924050 3.720152 14 C 4.573484 2.485740 1.343460 2.637223 4.659121 15 H 5.561238 2.770876 2.141233 3.717326 4.925943 16 H 4.763453 3.486115 2.136549 2.434978 5.613690 17 S 4.328499 3.438037 3.767483 4.576950 3.617298 18 O 4.560628 4.192213 4.761083 5.467534 3.586151 19 O 4.075414 3.726715 3.482450 3.803185 4.532360 11 12 13 14 15 11 C 0.000000 12 H 1.079538 0.000000 13 H 1.080058 1.799917 0.000000 14 C 2.941715 4.021199 2.698516 0.000000 15 H 2.699665 3.721792 2.079908 1.080122 0.000000 16 H 4.022068 5.101527 3.722024 1.080407 1.801147 17 S 4.058417 4.378062 4.678953 4.602266 5.022525 18 O 4.826320 4.903299 5.622092 5.777840 6.224620 19 O 4.487061 5.082044 4.897242 4.082579 4.640562 16 17 18 19 16 H 0.000000 17 S 5.220599 0.000000 18 O 6.438321 1.408493 0.000000 19 O 4.442175 1.407310 2.621902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087281 0.7258875 0.7107646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1518506903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127079917049E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214801 -0.000020802 0.000231650 2 6 0.000213408 -0.000010331 0.000235259 3 6 0.000113247 0.000001539 0.000103550 4 6 0.000164862 -0.000005789 0.000157969 5 1 0.000022367 -0.000002601 0.000022983 6 1 0.000014048 -0.000000685 0.000012855 7 6 0.000140300 0.000000605 0.000157877 8 6 0.000112789 0.000006368 0.000109629 9 1 0.000006114 0.000001462 0.000005129 10 1 0.000021820 -0.000001799 0.000024251 11 6 0.000101702 0.000002035 0.000121111 12 1 0.000010806 -0.000000435 0.000012623 13 1 0.000001491 0.000000547 0.000006424 14 6 0.000088929 0.000016197 0.000083406 15 1 0.000007626 0.000001620 0.000007866 16 1 0.000005801 0.000002211 0.000004616 17 16 -0.000790517 0.000026599 -0.000820298 18 8 0.000054852 0.000048949 -0.000042662 19 8 -0.000504447 -0.000065689 -0.000434241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820298 RMS 0.000193880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014620061 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.21831 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370583 -0.391459 1.929187 2 6 0 0.156741 0.785307 1.539061 3 6 0 1.182990 -1.659868 0.545299 4 6 0 0.155274 -1.650626 1.415710 5 1 0 -1.201882 -0.445435 2.632383 6 1 0 -0.316079 -2.568862 1.762547 7 6 0 1.281338 0.865423 0.590553 8 6 0 1.822070 -0.419366 0.071170 9 1 0 1.582510 -2.593050 0.145921 10 1 0 -0.224937 1.732766 1.921118 11 6 0 1.772375 2.061843 0.226225 12 1 0 1.389901 2.999937 0.599185 13 1 0 2.595076 2.187119 -0.462233 14 6 0 2.845863 -0.478719 -0.796715 15 1 0 3.356652 0.391026 -1.183095 16 1 0 3.241138 -1.406396 -1.184569 17 16 0 -1.680465 0.371929 -1.134013 18 8 0 -2.808992 0.635304 -0.333706 19 8 0 -1.125310 -0.731659 -1.807818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436718 2.831895 0.000000 4 C 1.457973 2.439054 1.346811 0.000000 5 H 1.090164 2.134464 3.393874 2.185098 0.000000 6 H 2.184450 3.394695 2.134284 1.088865 2.459716 7 C 2.469927 1.473365 2.527611 2.877396 3.471859 8 C 2.874149 2.525719 1.473793 2.470222 3.962925 9 H 3.441164 3.922620 1.090847 2.130147 4.306690 10 H 2.129228 1.090562 3.922385 3.441997 2.490960 11 C 3.675737 2.441998 3.781576 4.220464 4.574084 12 H 4.045958 2.703449 4.664708 4.880447 4.766742 13 H 4.600335 3.451917 4.220002 4.920121 5.560924 14 C 4.217070 3.779548 2.441570 3.675249 5.305098 15 H 4.918421 4.219599 3.452292 4.601190 6.003147 16 H 4.875459 4.662105 2.700494 4.042729 5.935739 17 S 3.417858 3.269791 3.891999 3.736543 3.883667 18 O 3.481489 3.510745 4.687897 4.131925 3.542384 19 O 3.827605 3.891843 3.424468 3.588249 4.450076 6 7 8 9 10 6 H 0.000000 7 C 3.964799 0.000000 8 C 3.471710 1.487560 0.000000 9 H 2.493733 3.499920 2.188122 0.000000 10 H 4.305515 2.188961 3.499174 5.013070 0.000000 11 C 5.307104 1.343604 2.486546 4.659456 2.640116 12 H 5.939302 2.137290 3.486719 5.614629 2.441502 13 H 6.003651 2.140361 2.770528 4.923937 3.720117 14 C 4.573445 2.485753 1.343465 2.637237 4.659087 15 H 5.561178 2.770886 2.141229 3.717334 4.925869 16 H 4.763467 3.486121 2.136554 2.435036 5.613672 17 S 4.347397 3.462650 3.787660 4.590897 3.647502 18 O 4.568979 4.199763 4.766864 5.471526 3.600832 19 O 4.096056 3.754306 3.509298 3.822847 4.559499 11 12 13 14 15 11 C 0.000000 12 H 1.079540 0.000000 13 H 1.080048 1.799924 0.000000 14 C 2.941638 4.021120 2.698418 0.000000 15 H 2.699583 3.721700 2.079806 1.080116 0.000000 16 H 4.021976 5.101434 3.721897 1.080398 1.801130 17 S 4.077765 4.397448 4.693235 4.617902 5.037392 18 O 4.830886 4.908408 5.623930 5.782111 6.228667 19 O 4.509719 5.103407 4.916415 4.105670 4.662476 16 17 18 19 16 H 0.000000 17 S 5.233276 0.000000 18 O 6.441784 1.408344 0.000000 19 O 4.462016 1.407166 2.622285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036236 0.7206780 0.7055499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7462102345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128025183028E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205469 -0.000017278 0.000222383 2 6 0.000208767 -0.000006869 0.000230334 3 6 0.000092616 0.000005173 0.000085443 4 6 0.000146063 -0.000000511 0.000140122 5 1 0.000022139 -0.000002402 0.000022128 6 1 0.000011861 -0.000000092 0.000010892 7 6 0.000133229 0.000003589 0.000152148 8 6 0.000101744 0.000009036 0.000100934 9 1 0.000003445 0.000002468 0.000003254 10 1 0.000022362 -0.000002121 0.000024098 11 6 0.000096616 0.000004591 0.000115951 12 1 0.000010746 -0.000000365 0.000012253 13 1 0.000000441 0.000000651 0.000006269 14 6 0.000083439 0.000017517 0.000079967 15 1 0.000007769 0.000001553 0.000008244 16 1 0.000005004 0.000002489 0.000004182 17 16 -0.000742319 0.000012569 -0.000766016 18 8 0.000066853 0.000042006 -0.000048246 19 8 -0.000476243 -0.000072006 -0.000404341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766016 RMS 0.000182016 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015878290 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52152 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361464 -0.391890 1.939162 2 6 0 0.166038 0.784960 1.549702 3 6 0 1.186947 -1.659545 0.548704 4 6 0 0.161471 -1.650688 1.421732 5 1 0 -1.190755 -0.446282 2.644632 6 1 0 -0.310130 -2.569020 1.768000 7 6 0 1.287276 0.865559 0.597297 8 6 0 1.826460 -0.418926 0.075557 9 1 0 1.584443 -2.592439 0.146677 10 1 0 -0.213627 1.732160 1.934319 11 6 0 1.776669 2.062176 0.231403 12 1 0 1.395334 3.000065 0.606049 13 1 0 2.596715 2.187843 -0.460128 14 6 0 2.849580 -0.477897 -0.793155 15 1 0 3.360917 0.391963 -1.178534 16 1 0 3.243860 -1.405339 -1.182557 17 16 0 -1.691468 0.371638 -1.147628 18 8 0 -2.809272 0.637426 -0.333435 19 8 0 -1.141025 -0.734226 -1.821296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.436780 2.831935 0.000000 4 C 1.458000 2.439012 1.346796 0.000000 5 H 1.090124 2.134413 3.393875 2.185084 0.000000 6 H 2.184451 3.394639 2.134260 1.088872 2.459675 7 C 2.469842 1.473344 2.527563 2.877260 3.471764 8 C 2.874155 2.525757 1.473764 2.470145 3.962888 9 H 3.441217 3.922649 1.090835 2.130144 4.306680 10 H 2.129194 1.090534 3.922397 3.441962 2.490970 11 C 3.675662 2.441991 3.781489 4.220320 4.574018 12 H 4.045848 2.703394 4.664620 4.880293 4.766653 13 H 4.600264 3.451910 4.219903 4.919972 5.560852 14 C 4.217079 3.779574 2.441562 3.675200 5.305063 15 H 4.918391 4.219593 3.452272 4.601115 6.003080 16 H 4.875507 4.662149 2.700514 4.042727 5.935737 17 S 3.446760 3.301023 3.910053 3.758297 3.911642 18 O 3.495133 3.524265 4.692974 4.140216 3.558498 19 O 3.855639 3.921730 3.448560 3.612981 4.475478 6 7 8 9 10 6 H 0.000000 7 C 3.964667 0.000000 8 C 3.471640 1.487560 0.000000 9 H 2.493721 3.499874 2.188101 0.000000 10 H 4.305476 2.188912 3.499161 5.013071 0.000000 11 C 5.306961 1.343606 2.486490 4.659353 2.640097 12 H 5.939145 2.137258 3.486659 5.614524 2.441443 13 H 6.003503 2.140377 2.770468 4.923819 3.720087 14 C 4.573410 2.485765 1.343470 2.637261 4.659046 15 H 5.561121 2.770894 2.141224 3.717351 4.925784 16 H 4.763484 3.486126 2.136558 2.435104 5.613647 17 S 4.365369 3.487354 3.807492 4.603539 3.678781 18 O 4.576356 4.207138 4.772124 5.474236 3.616424 19 O 4.115811 3.782267 3.536019 3.841099 4.587785 11 12 13 14 15 11 C 0.000000 12 H 1.079542 0.000000 13 H 1.080038 1.799932 0.000000 14 C 2.941569 4.021047 2.698335 0.000000 15 H 2.699514 3.721619 2.079734 1.080110 0.000000 16 H 4.021889 5.101347 3.721781 1.080388 1.801114 17 S 4.097270 4.417279 4.707417 4.633409 5.052520 18 O 4.835267 4.913594 5.625348 5.786008 6.232629 19 O 4.532811 5.125431 4.935784 4.128887 4.684967 16 17 18 19 16 H 0.000000 17 S 5.245601 0.000000 18 O 6.444711 1.408204 0.000000 19 O 4.481695 1.407036 2.622633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986123 0.7155731 0.7003973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3469491507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128913416115E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195826 -0.000014319 0.000212121 2 6 0.000202999 -0.000003882 0.000223828 3 6 0.000074378 0.000008479 0.000069527 4 6 0.000128774 0.000004444 0.000123744 5 1 0.000021832 -0.000002270 0.000021070 6 1 0.000009903 0.000000554 0.000009128 7 6 0.000126125 0.000006175 0.000146103 8 6 0.000091628 0.000011303 0.000092895 9 1 0.000001070 0.000003597 0.000001776 10 1 0.000022724 -0.000002593 0.000023610 11 6 0.000091774 0.000006876 0.000110925 12 1 0.000010655 -0.000000340 0.000011826 13 1 -0.000000500 0.000000743 0.000006227 14 6 0.000078402 0.000018646 0.000076643 15 1 0.000007795 0.000001380 0.000008566 16 1 0.000004307 0.000002780 0.000003823 17 16 -0.000693434 -0.000001326 -0.000710781 18 8 0.000076836 0.000036195 -0.000053374 19 8 -0.000451094 -0.000076439 -0.000377657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710781 RMS 0.000170426 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017166815 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82473 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352252 -0.392180 1.949296 2 6 0 0.175627 0.784736 1.560704 3 6 0 1.190358 -1.659050 0.551588 4 6 0 0.167265 -1.650575 1.427391 5 1 0 -1.179346 -0.446991 2.657250 6 1 0 -0.304839 -2.568976 1.772813 7 6 0 1.293281 0.865824 0.604166 8 6 0 1.830691 -0.418353 0.079840 9 1 0 1.585438 -2.591627 0.146488 10 1 0 -0.201671 1.731654 1.948258 11 6 0 1.781011 2.062635 0.236686 12 1 0 1.400978 3.000314 0.613185 13 1 0 2.598214 2.188696 -0.458116 14 6 0 2.853295 -0.476972 -0.789510 15 1 0 3.365495 0.392971 -1.173537 16 1 0 3.246413 -1.404174 -1.180630 17 16 0 -1.702313 0.371090 -1.161134 18 8 0 -2.809233 0.639508 -0.333276 19 8 0 -1.156887 -0.737133 -1.834766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.436841 2.831975 0.000000 4 C 1.458026 2.438972 1.346782 0.000000 5 H 1.090086 2.134366 3.393876 2.185070 0.000000 6 H 2.184453 3.394588 2.134238 1.088880 2.459637 7 C 2.469763 1.473326 2.527517 2.877129 3.471674 8 C 2.874160 2.525791 1.473737 2.470071 3.962851 9 H 3.441268 3.922678 1.090823 2.130142 4.306672 10 H 2.129166 1.090507 3.922411 3.441931 2.490986 11 C 3.675590 2.441988 3.781398 4.220176 4.573955 12 H 4.045742 2.703343 4.664529 4.880138 4.766570 13 H 4.600196 3.451907 4.219799 4.919822 5.560783 14 C 4.217082 3.779592 2.441559 3.675153 5.305021 15 H 4.918353 4.219575 3.452255 4.601041 6.003003 16 H 4.875547 4.662185 2.700538 4.042727 5.935728 17 S 3.475633 3.332592 3.927140 3.779274 3.939899 18 O 3.508742 3.538028 4.697135 4.147767 3.574949 19 O 3.884013 3.952328 3.471912 3.637227 4.501433 6 7 8 9 10 6 H 0.000000 7 C 3.964540 0.000000 8 C 3.471574 1.487561 0.000000 9 H 2.493711 3.499827 2.188084 0.000000 10 H 4.305444 2.188865 3.499145 5.013073 0.000000 11 C 5.306815 1.343607 2.486437 4.659243 2.640086 12 H 5.938985 2.137225 3.486602 5.614413 2.441394 13 H 6.003349 2.140393 2.770413 4.923692 3.720064 14 C 4.573379 2.485775 1.343475 2.637294 4.658994 15 H 5.561067 2.770900 2.141220 3.717377 4.925683 16 H 4.763506 3.486131 2.136562 2.435185 5.613612 17 S 4.382347 3.512069 3.826925 4.614854 3.710980 18 O 4.582791 4.214337 4.776885 5.475723 3.632844 19 O 4.134763 3.810666 3.562718 3.858090 4.617208 11 12 13 14 15 11 C 0.000000 12 H 1.079545 0.000000 13 H 1.080029 1.799940 0.000000 14 C 2.941509 4.020982 2.698272 0.000000 15 H 2.699463 3.721551 2.079706 1.080105 0.000000 16 H 4.021810 5.101266 3.721680 1.080379 1.801099 17 S 4.116889 4.437504 4.721489 4.648750 5.067871 18 O 4.839472 4.918849 5.626371 5.789551 6.236512 19 O 4.556408 5.148169 4.955443 4.152325 4.708109 16 17 18 19 16 H 0.000000 17 S 5.257550 0.000000 18 O 6.447131 1.408073 0.000000 19 O 4.501321 1.406922 2.622949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937088 0.7105705 0.6953094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9540295780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129746616929E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185773 -0.000011865 0.000200820 2 6 0.000196085 -0.000001339 0.000215781 3 6 0.000058398 0.000011480 0.000055588 4 6 0.000112841 0.000009060 0.000108647 5 1 0.000021421 -0.000002196 0.000019823 6 1 0.000008156 0.000001239 0.000007545 7 6 0.000118987 0.000008379 0.000139712 8 6 0.000082378 0.000013185 0.000085414 9 1 -0.000001011 0.000004809 0.000000653 10 1 0.000022892 -0.000003185 0.000022814 11 6 0.000087175 0.000008900 0.000106006 12 1 0.000010528 -0.000000352 0.000011346 13 1 -0.000001318 0.000000826 0.000006267 14 6 0.000073766 0.000019586 0.000073383 15 1 0.000007707 0.000001107 0.000008828 16 1 0.000003705 0.000003074 0.000003530 17 16 -0.000643658 -0.000014952 -0.000654751 18 8 0.000084749 0.000031338 -0.000058007 19 8 -0.000428573 -0.000079093 -0.000353398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654751 RMS 0.000159024 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018504830 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12794 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342976 -0.392332 1.959543 2 6 0 0.185476 0.784632 1.572016 3 6 0 1.193248 -1.658378 0.553976 4 6 0 0.172661 -1.650286 1.432682 5 1 0 -1.167704 -0.447567 2.670163 6 1 0 -0.300193 -2.568726 1.776998 7 6 0 1.299351 0.866219 0.611146 8 6 0 1.834775 -0.417645 0.084025 9 1 0 1.585548 -2.590607 0.145416 10 1 0 -0.189124 1.731244 1.962851 11 6 0 1.785411 2.063223 0.242083 12 1 0 1.406832 3.000685 0.620589 13 1 0 2.599606 2.189682 -0.456155 14 6 0 2.857020 -0.475944 -0.785773 15 1 0 3.370388 0.394048 -1.168113 16 1 0 3.248823 -1.402899 -1.178769 17 16 0 -1.712958 0.370267 -1.174465 18 8 0 -2.808887 0.641569 -0.333242 19 8 0 -1.172975 -0.740371 -1.848294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.436899 2.832015 0.000000 4 C 1.458052 2.438935 1.346769 0.000000 5 H 1.090049 2.134323 3.393877 2.185056 0.000000 6 H 2.184456 3.394540 2.134217 1.088888 2.459601 7 C 2.469688 1.473310 2.527472 2.877003 3.471590 8 C 2.874163 2.525821 1.473713 2.470001 3.962813 9 H 3.441319 3.922707 1.090812 2.130143 4.306665 10 H 2.129145 1.090483 3.922425 3.441906 2.491010 11 C 3.675521 2.441989 3.781302 4.220028 4.573896 12 H 4.045639 2.703298 4.664432 4.879981 4.766491 13 H 4.600129 3.451908 4.219689 4.919667 5.560717 14 C 4.217076 3.779599 2.441561 3.675107 5.304970 15 H 4.918303 4.219541 3.452243 4.600966 6.002912 16 H 4.875579 4.662210 2.700567 4.042728 5.935710 17 S 3.504343 3.364358 3.943215 3.799396 3.968290 18 O 3.522291 3.551997 4.700425 4.154602 3.591677 19 O 3.912756 3.983659 3.494660 3.661077 4.527938 6 7 8 9 10 6 H 0.000000 7 C 3.964416 0.000000 8 C 3.471512 1.487562 0.000000 9 H 2.493704 3.499780 2.188070 0.000000 10 H 4.305418 2.188819 3.499125 5.013076 0.000000 11 C 5.306662 1.343608 2.486387 4.659122 2.640083 12 H 5.938818 2.137192 3.486548 5.614293 2.441356 13 H 6.003187 2.140409 2.770363 4.923552 3.720049 14 C 4.573350 2.485783 1.343478 2.637339 4.658928 15 H 5.561014 2.770903 2.141215 3.717415 4.925561 16 H 4.763531 3.486135 2.136564 2.435282 5.613565 17 S 4.398264 3.536718 3.845908 4.624825 3.743939 18 O 4.588318 4.221369 4.781176 5.476051 3.650013 19 O 4.152996 3.839580 3.589509 3.873978 4.647760 11 12 13 14 15 11 C 0.000000 12 H 1.079549 0.000000 13 H 1.080019 1.799948 0.000000 14 C 2.941462 4.020927 2.698235 0.000000 15 H 2.699435 3.721501 2.079734 1.080099 0.000000 16 H 4.021740 5.101194 3.721598 1.080371 1.801086 17 S 4.136580 4.458072 4.735446 4.663888 5.083405 18 O 4.843519 4.924176 5.627038 5.792765 6.240330 19 O 4.580596 5.171682 4.975503 4.176091 4.731987 16 17 18 19 16 H 0.000000 17 S 5.269100 0.000000 18 O 6.449079 1.407950 0.000000 19 O 4.521008 1.406821 2.623233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889284 0.7056664 0.6902883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5673613799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130526236897E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175283 -0.000009844 0.000188527 2 6 0.000188087 0.000000785 0.000206334 3 6 0.000044533 0.000014191 0.000043432 4 6 0.000098134 0.000013327 0.000094687 5 1 0.000020893 -0.000002166 0.000018412 6 1 0.000006601 0.000001952 0.000006121 7 6 0.000111837 0.000010208 0.000132981 8 6 0.000073944 0.000014708 0.000078418 9 1 -0.000002800 0.000006065 -0.000000157 10 1 0.000022863 -0.000003867 0.000021746 11 6 0.000082806 0.000010681 0.000101165 12 1 0.000010367 -0.000000396 0.000010822 13 1 -0.000001998 0.000000902 0.000006369 14 6 0.000069474 0.000020337 0.000070149 15 1 0.000007514 0.000000748 0.000009031 16 1 0.000003189 0.000003366 0.000003290 17 16 -0.000592949 -0.000028235 -0.000598419 18 8 0.000090544 0.000027262 -0.000062056 19 8 -0.000408323 -0.000080026 -0.000330850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598419 RMS 0.000147784 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019899354 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43114 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333667 -0.392346 1.969853 2 6 0 0.195552 0.784644 1.583584 3 6 0 1.195644 -1.657524 0.555889 4 6 0 0.177662 -1.649817 1.437599 5 1 0 -1.155880 -0.448016 2.683291 6 1 0 -0.296180 -2.568266 1.780558 7 6 0 1.305484 0.866745 0.618228 8 6 0 1.838726 -0.416798 0.088119 9 1 0 1.584828 -2.589369 0.143519 10 1 0 -0.176038 1.730925 1.978017 11 6 0 1.789885 2.063940 0.247606 12 1 0 1.412898 3.001180 0.628260 13 1 0 2.600932 2.190806 -0.454197 14 6 0 2.860771 -0.474809 -0.781938 15 1 0 3.375597 0.395194 -1.162270 16 1 0 3.251118 -1.401512 -1.176952 17 16 0 -1.723356 0.369153 -1.187557 18 8 0 -2.808249 0.643628 -0.333348 19 8 0 -1.189372 -0.743935 -1.861939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436957 2.832053 0.000000 4 C 1.458076 2.438900 1.346758 0.000000 5 H 1.090013 2.134285 3.393878 2.185042 0.000000 6 H 2.184460 3.394496 2.134198 1.088896 2.459567 7 C 2.469618 1.473297 2.527427 2.876880 3.471512 8 C 2.874163 2.525847 1.473691 2.469933 3.962772 9 H 3.441370 3.922734 1.090802 2.130145 4.306660 10 H 2.129129 1.090460 3.922441 3.441885 2.491040 11 C 3.675452 2.441994 3.781198 4.219874 4.573840 12 H 4.045538 2.703259 4.664328 4.879817 4.766416 13 H 4.600061 3.451912 4.219568 4.919504 5.560651 14 C 4.217059 3.779592 2.441566 3.675060 5.304905 15 H 4.918237 4.219488 3.452234 4.600889 6.002802 16 H 4.875601 4.662223 2.700603 4.042730 5.935677 17 S 3.532754 3.396183 3.958230 3.818580 3.996656 18 O 3.535751 3.566137 4.702893 4.160747 3.608618 19 O 3.941888 4.015744 3.516936 3.684611 4.554977 6 7 8 9 10 6 H 0.000000 7 C 3.964295 0.000000 8 C 3.471453 1.487564 0.000000 9 H 2.493699 3.499730 2.188058 0.000000 10 H 4.305399 2.188776 3.499101 5.013080 0.000000 11 C 5.306500 1.343607 2.486340 4.658988 2.640090 12 H 5.938642 2.137160 3.486497 5.614159 2.441334 13 H 6.003012 2.140425 2.770318 4.923394 3.720043 14 C 4.573324 2.485790 1.343481 2.637398 4.658844 15 H 5.560961 2.770903 2.141209 3.717467 4.925413 16 H 4.763560 3.486138 2.136567 2.435400 5.613501 17 S 4.413045 3.561225 3.864389 4.633433 3.777496 18 O 4.592968 4.228247 4.785031 5.475291 3.667855 19 O 4.170583 3.869086 3.616507 3.888918 4.679428 11 12 13 14 15 11 C 0.000000 12 H 1.079554 0.000000 13 H 1.080009 1.799957 0.000000 14 C 2.941430 4.020883 2.698228 0.000000 15 H 2.699435 3.721472 2.079831 1.080095 0.000000 16 H 4.021682 5.101132 3.721541 1.080363 1.801073 17 S 4.156303 4.478934 4.749284 4.678784 5.099083 18 O 4.847435 4.929586 5.627397 5.795682 6.244100 19 O 4.605466 5.196036 4.996083 4.200297 4.756690 16 17 18 19 16 H 0.000000 17 S 5.280224 0.000000 18 O 6.450597 1.407836 0.000000 19 O 4.540878 1.406733 2.623488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842876 0.7008566 0.6853357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1868492082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131253482357E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164397 -0.000008192 0.000175372 2 6 0.000179126 0.000002516 0.000195703 3 6 0.000032638 0.000016632 0.000032856 4 6 0.000084556 0.000017234 0.000081770 5 1 0.000020238 -0.000002171 0.000016866 6 1 0.000005224 0.000002683 0.000004838 7 6 0.000104722 0.000011678 0.000125961 8 6 0.000066274 0.000015890 0.000071857 9 1 -0.000004306 0.000007332 -0.000000699 10 1 0.000022643 -0.000004615 0.000020448 11 6 0.000078666 0.000012229 0.000096403 12 1 0.000010172 -0.000000464 0.000010261 13 1 -0.000002535 0.000000975 0.000006504 14 6 0.000065481 0.000020910 0.000066914 15 1 0.000007222 0.000000314 0.000009176 16 1 0.000002754 0.000003650 0.000003096 17 16 -0.000541478 -0.000041176 -0.000542510 18 8 0.000094245 0.000023812 -0.000065435 19 8 -0.000390039 -0.000079236 -0.000309381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542510 RMS 0.000136734 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021365279 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73435 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324356 -0.392224 1.980171 2 6 0 0.205823 0.784772 1.595359 3 6 0 1.197570 -1.656480 0.557347 4 6 0 0.182270 -1.649164 1.442131 5 1 0 -1.143930 -0.448341 2.696551 6 1 0 -0.292795 -2.567587 1.783490 7 6 0 1.311680 0.867405 0.625400 8 6 0 1.842560 -0.415810 0.092126 9 1 0 1.583334 -2.587903 0.140854 10 1 0 -0.162469 1.730690 1.993679 11 6 0 1.794449 2.064791 0.253270 12 1 0 1.419181 3.001800 0.636201 13 1 0 2.602233 2.192072 -0.452196 14 6 0 2.864563 -0.473567 -0.777999 15 1 0 3.381129 0.396410 -1.156014 16 1 0 3.253325 -1.400008 -1.175162 17 16 0 -1.733462 0.367732 -1.200343 18 8 0 -2.807338 0.645701 -0.333611 19 8 0 -1.206163 -0.747824 -1.875752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437012 2.832091 0.000000 4 C 1.458099 2.438868 1.346748 0.000000 5 H 1.089978 2.134251 3.393879 2.185029 0.000000 6 H 2.184465 3.394455 2.134182 1.088905 2.459536 7 C 2.469552 1.473285 2.527380 2.876758 3.471438 8 C 2.874159 2.525868 1.473671 2.469866 3.962728 9 H 3.441420 3.922761 1.090793 2.130149 4.306656 10 H 2.129121 1.090440 3.922458 3.441869 2.491078 11 C 3.675383 2.442004 3.781082 4.219712 4.573787 12 H 4.045439 2.703226 4.664215 4.879645 4.766346 13 H 4.599991 3.451920 4.219433 4.919329 5.560587 14 C 4.217027 3.779568 2.441577 3.675011 5.304824 15 H 4.918152 4.219412 3.452230 4.600808 6.002668 16 H 4.875608 4.662222 2.700647 4.042732 5.935629 17 S 3.560728 3.427929 3.972135 3.836739 4.024836 18 O 3.549095 3.580420 4.704586 4.166223 3.625705 19 O 3.971420 4.048600 3.538864 3.707898 4.582524 6 7 8 9 10 6 H 0.000000 7 C 3.964176 0.000000 8 C 3.471397 1.487567 0.000000 9 H 2.493697 3.499676 2.188050 0.000000 10 H 4.305387 2.188735 3.499072 5.013086 0.000000 11 C 5.306325 1.343606 2.486294 4.658837 2.640109 12 H 5.938452 2.137127 3.486448 5.614008 2.441328 13 H 6.002820 2.140440 2.770278 4.923213 3.720048 14 C 4.573298 2.485795 1.343482 2.637471 4.658741 15 H 5.560906 2.770901 2.141203 3.717534 4.925236 16 H 4.763594 3.486140 2.136568 2.435541 5.613419 17 S 4.426610 3.585513 3.882311 4.640660 3.811489 18 O 4.596766 4.234993 4.788487 5.473510 3.686301 19 O 4.187581 3.899264 3.643828 3.903061 4.712200 11 12 13 14 15 11 C 0.000000 12 H 1.079559 0.000000 13 H 1.079999 1.799967 0.000000 14 C 2.941414 4.020853 2.698258 0.000000 15 H 2.699468 3.721469 2.080010 1.080090 0.000000 16 H 4.021638 5.101082 3.721511 1.080356 1.801061 17 S 4.176021 4.500041 4.763003 4.693399 5.114863 18 O 4.851256 4.935099 5.627503 5.798336 6.247849 19 O 4.631113 5.221304 5.017308 4.225055 4.782315 16 17 18 19 16 H 0.000000 17 S 5.290896 0.000000 18 O 6.451726 1.407729 0.000000 19 O 4.561052 1.406658 2.623714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798038 0.6961369 0.6804536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8124298295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131929569520E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153216 -0.000006847 0.000161548 2 6 0.000169367 0.000003874 0.000184151 3 6 0.000022568 0.000018814 0.000023680 4 6 0.000072017 0.000020780 0.000069827 5 1 0.000019460 -0.000002203 0.000015229 6 1 0.000004014 0.000003426 0.000003685 7 6 0.000097690 0.000012801 0.000118722 8 6 0.000059320 0.000016750 0.000065693 9 1 -0.000005543 0.000008582 -0.000001014 10 1 0.000022250 -0.000005410 0.000018967 11 6 0.000074765 0.000013565 0.000091724 12 1 0.000009947 -0.000000558 0.000009673 13 1 -0.000002928 0.000001046 0.000006658 14 6 0.000061749 0.000021308 0.000063671 15 1 0.000006840 -0.000000185 0.000009266 16 1 0.000002387 0.000003922 0.000002934 17 16 -0.000489588 -0.000053853 -0.000487939 18 8 0.000095920 0.000020872 -0.000068041 19 8 -0.000373451 -0.000076684 -0.000288434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489588 RMS 0.000125943 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022922723 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03756 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315079 -0.391966 1.990442 2 6 0 0.216259 0.785013 1.607288 3 6 0 1.199051 -1.655239 0.558365 4 6 0 0.186480 -1.648320 1.446261 5 1 0 -1.131917 -0.448546 2.709855 6 1 0 -0.290036 -2.566684 1.785784 7 6 0 1.317942 0.868201 0.632653 8 6 0 1.846290 -0.414675 0.096052 9 1 0 1.581118 -2.586196 0.137470 10 1 0 -0.148468 1.730535 2.009758 11 6 0 1.799123 2.065777 0.259090 12 1 0 1.425692 3.002546 0.644417 13 1 0 2.603558 2.193486 -0.450101 14 6 0 2.868411 -0.472213 -0.773949 15 1 0 3.386987 0.397695 -1.149351 16 1 0 3.255468 -1.398385 -1.173382 17 16 0 -1.743226 0.365987 -1.212761 18 8 0 -2.806175 0.647799 -0.334045 19 8 0 -1.223428 -0.752038 -1.889770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.437067 2.832127 0.000000 4 C 1.458123 2.438837 1.346739 0.000000 5 H 1.089944 2.134221 3.393881 2.185017 0.000000 6 H 2.184470 3.394417 2.134167 1.088914 2.459508 7 C 2.469488 1.473275 2.527331 2.876638 3.471368 8 C 2.874152 2.525883 1.473652 2.469801 3.962679 9 H 3.441470 3.922786 1.090784 2.130155 4.306654 10 H 2.129118 1.090422 3.922475 3.441857 2.491124 11 C 3.675314 2.442018 3.780953 4.219539 4.573736 12 H 4.045340 2.703202 4.664089 4.879463 4.766280 13 H 4.599920 3.451933 4.219280 4.919140 5.560524 14 C 4.216979 3.779526 2.441593 3.674958 5.304722 15 H 4.918044 4.219311 3.452230 4.600720 6.002506 16 H 4.875600 4.662203 2.700699 4.042732 5.935559 17 S 3.588121 3.459457 3.984877 3.853778 4.052663 18 O 3.562290 3.594817 4.705552 4.171048 3.642861 19 O 4.001349 4.082234 3.560554 3.730987 4.610534 6 7 8 9 10 6 H 0.000000 7 C 3.964056 0.000000 8 C 3.471344 1.487569 0.000000 9 H 2.493699 3.499618 2.188044 0.000000 10 H 4.305380 2.188698 3.499036 5.013093 0.000000 11 C 5.306135 1.343604 2.486251 4.658666 2.640140 12 H 5.938245 2.137095 3.486402 5.613839 2.441341 13 H 6.002607 2.140455 2.770242 4.923006 3.720065 14 C 4.573273 2.485799 1.343482 2.637562 4.658614 15 H 5.560850 2.770895 2.141196 3.717617 4.925025 16 H 4.763631 3.486141 2.136570 2.435709 5.613315 17 S 4.438873 3.609505 3.899622 4.646480 3.845761 18 O 4.599732 4.241631 4.791583 5.470776 3.705285 19 O 4.204029 3.930186 3.671576 3.916544 4.746054 11 12 13 14 15 11 C 0.000000 12 H 1.079566 0.000000 13 H 1.079990 1.799977 0.000000 14 C 2.941418 4.020839 2.698329 0.000000 15 H 2.699539 3.721495 2.080283 1.080087 0.000000 16 H 4.021608 5.101045 3.721513 1.080349 1.801049 17 S 4.195696 4.521348 4.776603 4.707689 5.130703 18 O 4.855023 4.940741 5.627418 5.800765 6.251602 19 O 4.657628 5.247555 5.039304 4.250472 4.808953 16 17 18 19 16 H 0.000000 17 S 5.301086 0.000000 18 O 6.452510 1.407630 0.000000 19 O 4.581647 1.406596 2.623912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754956 0.6915037 0.6756447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4441224803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132555910326E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141876 -0.000005743 0.000147280 2 6 0.000158985 0.000004870 0.000171969 3 6 0.000014175 0.000020756 0.000015727 4 6 0.000060468 0.000023961 0.000058835 5 1 0.000018567 -0.000002250 0.000013543 6 1 0.000002958 0.000004175 0.000002645 7 6 0.000090830 0.000013589 0.000111368 8 6 0.000053031 0.000017303 0.000059898 9 1 -0.000006526 0.000009792 -0.000001148 10 1 0.000021707 -0.000006234 0.000017357 11 6 0.000071096 0.000014692 0.000087141 12 1 0.000009707 -0.000000670 0.000009076 13 1 -0.000003183 0.000001116 0.000006799 14 6 0.000058243 0.000021549 0.000060419 15 1 0.000006384 -0.000000744 0.000009316 16 1 0.000002076 0.000004182 0.000002796 17 16 -0.000437818 -0.000066374 -0.000435709 18 8 0.000095737 0.000018311 -0.000069800 19 8 -0.000358313 -0.000072282 -0.000267510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437818 RMS 0.000115515 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024622664 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.34076 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305875 -0.391571 2.000608 2 6 0 0.226828 0.785366 1.619321 3 6 0 1.200109 -1.653792 0.558955 4 6 0 0.190288 -1.647280 1.449968 5 1 0 -1.119904 -0.448633 2.723109 6 1 0 -0.287906 -2.565547 1.787422 7 6 0 1.324273 0.869134 0.639978 8 6 0 1.849932 -0.413389 0.099899 9 1 0 1.578229 -2.584237 0.133410 10 1 0 -0.134087 1.730455 2.026181 11 6 0 1.803930 2.066901 0.265083 12 1 0 1.432444 3.003419 0.652914 13 1 0 2.604956 2.195052 -0.447864 14 6 0 2.872331 -0.470746 -0.769786 15 1 0 3.393178 0.399049 -1.142285 16 1 0 3.257574 -1.396638 -1.171597 17 16 0 -1.752603 0.363905 -1.224753 18 8 0 -2.804785 0.649933 -0.334662 19 8 0 -1.241242 -0.756580 -1.904013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.437120 2.832162 0.000000 4 C 1.458145 2.438808 1.346732 0.000000 5 H 1.089912 2.134195 3.393882 2.185005 0.000000 6 H 2.184478 3.394381 2.134155 1.088925 2.459483 7 C 2.469427 1.473267 2.527279 2.876516 3.471303 8 C 2.874139 2.525891 1.473636 2.469736 3.962626 9 H 3.441520 3.922811 1.090776 2.130163 4.306654 10 H 2.129121 1.090407 3.922494 3.441850 2.491177 11 C 3.675243 2.442037 3.780809 4.219353 4.573687 12 H 4.045242 2.703185 4.663949 4.879267 4.766220 13 H 4.599844 3.451950 4.219108 4.918933 5.560461 14 C 4.216912 3.779463 2.441614 3.674901 5.304597 15 H 4.917911 4.219181 3.452235 4.600625 6.002312 16 H 4.875573 4.662166 2.700760 4.042731 5.935467 17 S 3.614791 3.490635 3.996400 3.869602 4.079968 18 O 3.575299 3.609303 4.705834 4.175231 3.660005 19 O 4.031650 4.116639 3.582093 3.753907 4.638945 6 7 8 9 10 6 H 0.000000 7 C 3.963935 0.000000 8 C 3.471292 1.487571 0.000000 9 H 2.493705 3.499554 2.188042 0.000000 10 H 4.305379 2.188663 3.498994 5.013101 0.000000 11 C 5.305927 1.343601 2.486210 4.658473 2.640185 12 H 5.938020 2.137063 3.486359 5.613648 2.441377 13 H 6.002370 2.140469 2.770211 4.922769 3.720095 14 C 4.573249 2.485800 1.343482 2.637671 4.658462 15 H 5.560790 2.770887 2.141188 3.717719 4.924776 16 H 4.763672 3.486142 2.136572 2.435906 5.613187 17 S 4.449744 3.633131 3.916266 4.650870 3.880157 18 O 4.601872 4.248187 4.794360 5.467153 3.724746 19 O 4.219940 3.961907 3.699838 3.929484 4.780958 11 12 13 14 15 11 C 0.000000 12 H 1.079574 0.000000 13 H 1.079980 1.799987 0.000000 14 C 2.941443 4.020842 2.698444 0.000000 15 H 2.699652 3.721554 2.080659 1.080083 0.000000 16 H 4.021596 5.101024 3.721550 1.080343 1.801039 17 S 4.215297 4.542817 4.790090 4.721615 5.146561 18 O 4.858781 4.946545 5.627211 5.803008 6.255393 19 O 4.685093 5.274852 5.062187 4.276641 4.836689 16 17 18 19 16 H 0.000000 17 S 5.310764 0.000000 18 O 6.452993 1.407537 0.000000 19 O 4.602766 1.406546 2.624083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713827 0.6869547 0.6709125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0820622089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133134222549E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130542 -0.000004823 0.000132822 2 6 0.000148202 0.000005514 0.000159458 3 6 0.000007304 0.000022472 0.000008841 4 6 0.000049854 0.000026783 0.000048756 5 1 0.000017573 -0.000002308 0.000011850 6 1 0.000002053 0.000004932 0.000001715 7 6 0.000084188 0.000014063 0.000103983 8 6 0.000047375 0.000017571 0.000054460 9 1 -0.000007272 0.000010941 -0.000001135 10 1 0.000021032 -0.000007079 0.000015661 11 6 0.000067689 0.000015627 0.000082695 12 1 0.000009445 -0.000000803 0.000008467 13 1 -0.000003299 0.000001186 0.000006926 14 6 0.000054935 0.000021639 0.000057169 15 1 0.000005847 -0.000001353 0.000009321 16 1 0.000001821 0.000004427 0.000002680 17 16 -0.000386804 -0.000078897 -0.000386756 18 8 0.000093906 0.000016077 -0.000070675 19 8 -0.000344391 -0.000065969 -0.000246237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386804 RMS 0.000105567 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026549930 at pt 286 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64396 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296785 -0.391037 2.010605 2 6 0 0.237496 0.785831 1.631408 3 6 0 1.200762 -1.652131 0.559122 4 6 0 0.193684 -1.646037 1.453226 5 1 0 -1.107962 -0.448604 2.736220 6 1 0 -0.286413 -2.564166 1.788380 7 6 0 1.330673 0.870207 0.647366 8 6 0 1.853499 -0.411948 0.103668 9 1 0 1.574717 -2.582014 0.128715 10 1 0 -0.119381 1.730444 2.042873 11 6 0 1.808896 2.068166 0.271267 12 1 0 1.439453 3.004421 0.661703 13 1 0 2.606480 2.196774 -0.445432 14 6 0 2.876338 -0.469163 -0.765507 15 1 0 3.399708 0.400472 -1.134823 16 1 0 3.259665 -1.394763 -1.169799 17 16 0 -1.761545 0.361471 -1.236263 18 8 0 -2.803191 0.652112 -0.335474 19 8 0 -1.259665 -0.761453 -1.918484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.437172 2.832197 0.000000 4 C 1.458168 2.438781 1.346725 0.000000 5 H 1.089881 2.134173 3.393883 2.184994 0.000000 6 H 2.184486 3.394348 2.134144 1.088936 2.459461 7 C 2.469368 1.473260 2.527222 2.876394 3.471242 8 C 2.874120 2.525892 1.473621 2.469670 3.962566 9 H 3.441571 3.922834 1.090769 2.130173 4.306657 10 H 2.129130 1.090393 3.922513 3.441847 2.491239 11 C 3.675169 2.442062 3.780647 4.219152 4.573640 12 H 4.045144 2.703177 4.663793 4.879058 4.766164 13 H 4.599764 3.451972 4.218914 4.918707 5.560397 14 C 4.216824 3.779378 2.441641 3.674839 5.304447 15 H 4.917750 4.219019 3.452244 4.600521 6.002083 16 H 4.875528 4.662109 2.700831 4.042727 5.935349 17 S 3.640596 3.521333 4.006653 3.884116 4.106581 18 O 3.588080 3.623849 4.705474 4.178779 3.677047 19 O 4.062275 4.151784 3.603545 3.776657 4.667671 6 7 8 9 10 6 H 0.000000 7 C 3.963811 0.000000 8 C 3.471242 1.487574 0.000000 9 H 2.493715 3.499484 2.188044 0.000000 10 H 4.305384 2.188631 3.498945 5.013109 0.000000 11 C 5.305700 1.343597 2.486170 4.658255 2.640246 12 H 5.937775 2.137032 3.486318 5.613433 2.441437 13 H 6.002107 2.140483 2.770184 4.922498 3.720140 14 C 4.573223 2.485800 1.343480 2.637800 4.658283 15 H 5.560726 2.770876 2.141179 3.717841 4.924487 16 H 4.763716 3.486142 2.136574 2.436134 5.613032 17 S 4.459128 3.656321 3.932192 4.653806 3.914527 18 O 4.603191 4.254689 4.796857 5.462704 3.744619 19 O 4.235307 3.994465 3.728678 3.941978 4.816860 11 12 13 14 15 11 C 0.000000 12 H 1.079584 0.000000 13 H 1.079971 1.799998 0.000000 14 C 2.941491 4.020864 2.698608 0.000000 15 H 2.699811 3.721647 2.081147 1.080081 0.000000 16 H 4.021602 5.101019 3.721625 1.080337 1.801028 17 S 4.234797 4.564411 4.803477 4.735137 5.162397 18 O 4.862581 4.952550 5.626954 5.805105 6.259253 19 O 4.713578 5.303245 5.086065 4.303639 4.865588 16 17 18 19 16 H 0.000000 17 S 5.319899 0.000000 18 O 6.453218 1.407452 0.000000 19 O 4.624495 1.406508 2.624226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674859 0.6824884 0.6662610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7265051547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133666565177E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119380 -0.000004034 0.000118419 2 6 0.000137184 0.000005820 0.000146893 3 6 0.000001819 0.000023974 0.000002877 4 6 0.000040165 0.000029247 0.000039611 5 1 0.000016495 -0.000002369 0.000010193 6 1 0.000001287 0.000005696 0.000000877 7 6 0.000077851 0.000014236 0.000096675 8 6 0.000042305 0.000017571 0.000049367 9 1 -0.000007809 0.000012015 -0.000001022 10 1 0.000020249 -0.000007926 0.000013926 11 6 0.000064537 0.000016367 0.000078411 12 1 0.000009182 -0.000000954 0.000007876 13 1 -0.000003287 0.000001260 0.000007005 14 6 0.000051806 0.000021596 0.000053936 15 1 0.000005250 -0.000002013 0.000009298 16 1 0.000001605 0.000004659 0.000002575 17 16 -0.000337292 -0.000091519 -0.000341944 18 8 0.000090702 0.000014081 -0.000070653 19 8 -0.000331429 -0.000057706 -0.000224321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341944 RMS 0.000096223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028860609 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.94715 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287851 -0.390364 2.020370 2 6 0 0.248230 0.786406 1.643497 3 6 0 1.201031 -1.650248 0.558871 4 6 0 0.196657 -1.644583 1.456006 5 1 0 -1.096164 -0.448459 2.749088 6 1 0 -0.285567 -2.562531 1.788629 7 6 0 1.337149 0.871422 0.654805 8 6 0 1.857005 -0.410348 0.107358 9 1 0 1.570628 -2.579515 0.123416 10 1 0 -0.104403 1.730497 2.059760 11 6 0 1.814049 2.069573 0.277662 12 1 0 1.446742 3.005551 0.670797 13 1 0 2.608190 2.198654 -0.442752 14 6 0 2.880443 -0.467461 -0.761113 15 1 0 3.406583 0.401961 -1.126972 16 1 0 3.261761 -1.392757 -1.167980 17 16 0 -1.770016 0.358672 -1.247247 18 8 0 -2.801420 0.654342 -0.336484 19 8 0 -1.278739 -0.766654 -1.933162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437223 2.832230 0.000000 4 C 1.458191 2.438754 1.346718 0.000000 5 H 1.089851 2.134155 3.393884 2.184985 0.000000 6 H 2.184495 3.394317 2.134137 1.088948 2.459441 7 C 2.469311 1.473256 2.527162 2.876269 3.471184 8 C 2.874095 2.525886 1.473607 2.469605 3.962499 9 H 3.441622 3.922857 1.090761 2.130185 4.306661 10 H 2.129145 1.090382 3.922532 3.441849 2.491307 11 C 3.675093 2.442092 3.780467 4.218934 4.573595 12 H 4.045046 2.703179 4.663621 4.878833 4.766114 13 H 4.599678 3.451998 4.218695 4.918460 5.560332 14 C 4.216714 3.779270 2.441673 3.674771 5.304270 15 H 4.917558 4.218825 3.452258 4.600407 6.001815 16 H 4.875461 4.662031 2.700912 4.042720 5.935203 17 S 3.665405 3.551433 4.015587 3.897231 4.132339 18 O 3.600584 3.638424 4.704509 4.181691 3.693890 19 O 4.093149 4.187615 3.624945 3.799212 4.696599 6 7 8 9 10 6 H 0.000000 7 C 3.963685 0.000000 8 C 3.471193 1.487576 0.000000 9 H 2.493729 3.499407 2.188048 0.000000 10 H 4.305395 2.188603 3.498887 5.013119 0.000000 11 C 5.305450 1.343591 2.486132 4.658010 2.640323 12 H 5.937506 2.137001 3.486279 5.613192 2.441522 13 H 6.001815 2.140496 2.770161 4.922192 3.720202 14 C 4.573196 2.485798 1.343476 2.637949 4.658074 15 H 5.560658 2.770863 2.141169 3.717983 4.924154 16 H 4.763764 3.486142 2.136576 2.436397 5.612850 17 S 4.466940 3.679020 3.947358 4.655272 3.948730 18 O 4.603683 4.261165 4.799113 5.457485 3.764837 19 O 4.250093 4.027870 3.758134 3.954095 4.853685 11 12 13 14 15 11 C 0.000000 12 H 1.079594 0.000000 13 H 1.079962 1.800010 0.000000 14 C 2.941563 4.020905 2.698823 0.000000 15 H 2.700016 3.721777 2.081753 1.080079 0.000000 16 H 4.021627 5.101030 3.721740 1.080332 1.801019 17 S 4.254181 4.586109 4.816787 4.748221 5.178177 18 O 4.866478 4.958797 5.626728 5.807092 6.263215 19 O 4.743128 5.332764 5.111026 4.331514 4.895697 16 17 18 19 16 H 0.000000 17 S 5.328468 0.000000 18 O 6.453229 1.407374 0.000000 19 O 4.646897 1.406482 2.624341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638267 0.6781048 0.6616945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3778428569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134155306621E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108546 -0.000003318 0.000104293 2 6 0.000126132 0.000005782 0.000134526 3 6 -0.000002425 0.000025288 -0.000002284 4 6 0.000031362 0.000031357 0.000031370 5 1 0.000015349 -0.000002423 0.000008608 6 1 0.000000661 0.000006463 0.000000132 7 6 0.000071860 0.000014129 0.000089525 8 6 0.000037781 0.000017312 0.000044612 9 1 -0.000008146 0.000013001 -0.000000828 10 1 0.000019381 -0.000008768 0.000012198 11 6 0.000061660 0.000016928 0.000074335 12 1 0.000008912 -0.000001124 0.000007294 13 1 -0.000003151 0.000001335 0.000007040 14 6 0.000048830 0.000021428 0.000050736 15 1 0.000004593 -0.000002713 0.000009251 16 1 0.000001426 0.000004878 0.000002478 17 16 -0.000290108 -0.000104309 -0.000301861 18 8 0.000086486 0.000012296 -0.000069823 19 8 -0.000319150 -0.000047541 -0.000201602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319150 RMS 0.000087600 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031809711 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25034 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279119 -0.389550 2.029839 2 6 0 0.258994 0.787090 1.655535 3 6 0 1.200933 -1.648135 0.558203 4 6 0 0.199195 -1.642912 1.458276 5 1 0 -1.084587 -0.448199 2.761614 6 1 0 -0.285379 -2.560634 1.788138 7 6 0 1.343703 0.872778 0.662287 8 6 0 1.860463 -0.408585 0.110966 9 1 0 1.566008 -2.576728 0.117545 10 1 0 -0.089211 1.730609 2.076768 11 6 0 1.819421 2.071122 0.284289 12 1 0 1.454334 3.006807 0.680211 13 1 0 2.610147 2.200695 -0.439770 14 6 0 2.884659 -0.465641 -0.756607 15 1 0 3.413804 0.403515 -1.118742 16 1 0 3.263881 -1.390617 -1.166138 17 16 0 -1.777990 0.355496 -1.257669 18 8 0 -2.799494 0.656630 -0.337696 19 8 0 -1.298486 -0.772183 -1.948005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089822 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459425 7 C 2.469254 1.473253 2.527097 2.876142 3.471129 8 C 2.874064 2.525873 1.473596 2.469538 3.962426 9 H 3.441673 3.922878 1.090755 2.130199 4.306668 10 H 2.129164 1.090372 3.922553 3.441854 2.491383 11 C 3.675012 2.442127 3.780268 4.218699 4.573551 12 H 4.044947 2.703190 4.663430 4.878591 4.766070 13 H 4.599586 3.452029 4.218451 4.918189 5.560266 14 C 4.216582 3.779138 2.441711 3.674696 5.304064 15 H 4.917336 4.218598 3.452276 4.600282 6.001508 16 H 4.875372 4.661930 2.701004 4.042710 5.935028 17 S 3.689094 3.580829 4.023172 3.908869 4.157087 18 O 3.612755 3.652991 4.702977 4.183963 3.710428 19 O 4.124167 4.224047 3.646295 3.821513 4.725592 6 7 8 9 10 6 H 0.000000 7 C 3.963554 0.000000 8 C 3.471146 1.487578 0.000000 9 H 2.493747 3.499322 2.188056 0.000000 10 H 4.305410 2.188577 3.498822 5.013129 0.000000 11 C 5.305177 1.343584 2.486096 4.657739 2.640417 12 H 5.937214 2.136970 3.486242 5.612925 2.441635 13 H 6.001492 2.140509 2.770141 4.921849 3.720279 14 C 4.573168 2.485794 1.343472 2.638119 4.657835 15 H 5.560583 2.770847 2.141158 3.718145 4.923776 16 H 4.763815 3.486141 2.136578 2.436693 5.612639 17 S 4.473102 3.701186 3.961733 4.655264 3.982635 18 O 4.603339 4.267642 4.801165 5.451556 3.785327 19 O 4.264236 4.062103 3.788209 3.965881 4.891330 11 12 13 14 15 11 C 0.000000 12 H 1.079606 0.000000 13 H 1.079953 1.800022 0.000000 14 C 2.941659 4.020966 2.699090 0.000000 15 H 2.700271 3.721946 2.082480 1.080077 0.000000 16 H 4.021671 5.101059 3.721895 1.080327 1.801009 17 S 4.273450 4.607901 4.830059 4.760844 5.193874 18 O 4.870526 4.965332 5.626613 5.809009 6.267310 19 O 4.773768 5.363423 5.137138 4.360287 4.927030 16 17 18 19 16 H 0.000000 17 S 5.336455 0.000000 18 O 6.453065 1.407304 0.000000 19 O 4.670007 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604271 0.6738044 0.6572171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0365723836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA 2\PM6_B_DA_2_afteropt_IRC.chk" B after Tr= 0.000434 0.000138 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134603043149E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098182 -0.000002628 0.000090644 2 6 0.000115173 0.000005412 0.000122557 3 6 -0.000005551 0.000026424 -0.000006745 4 6 0.000023435 0.000033119 0.000024037 5 1 0.000014155 -0.000002465 0.000007127 6 1 0.000000169 0.000007233 -0.000000531 7 6 0.000066274 0.000013765 0.000082606 8 6 0.000033758 0.000016821 0.000040185 9 1 -0.000008308 0.000013885 -0.000000591 10 1 0.000018443 -0.000009587 0.000010511 11 6 0.000059048 0.000017303 0.000070494 12 1 0.000008647 -0.000001314 0.000006741 13 1 -0.000002896 0.000001414 0.000007016 14 6 0.000045992 0.000021149 0.000047587 15 1 0.000003886 -0.000003449 0.000009188 16 1 0.000001275 0.000005086 0.000002384 17 16 -0.000246070 -0.000117126 -0.000266807 18 8 0.000081619 0.000010669 -0.000068313 19 8 -0.000307230 -0.000035709 -0.000178091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307230 RMS 0.000079794 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035703156 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55353 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55353 2 -0.01986 -14.25034 3 -0.01981 -13.94715 4 -0.01975 -13.64396 5 -0.01970 -13.34076 6 -0.01963 -13.03756 7 -0.01957 -12.73435 8 -0.01949 -12.43114 9 -0.01942 -12.12794 10 -0.01933 -11.82473 11 -0.01924 -11.52152 12 -0.01915 -11.21831 13 -0.01905 -10.91511 14 -0.01894 -10.61191 15 -0.01883 -10.30871 16 -0.01871 -10.00551 17 -0.01858 -9.70231 18 -0.01844 -9.39910 19 -0.01829 -9.09589 20 -0.01812 -8.79268 21 -0.01795 -8.48947 22 -0.01775 -8.18626 23 -0.01755 -7.88304 24 -0.01732 -7.57982 25 -0.01707 -7.27661 26 -0.01680 -6.97339 27 -0.01650 -6.67019 28 -0.01618 -6.36698 29 -0.01582 -6.06379 30 -0.01544 -5.76060 31 -0.01501 -5.45741 32 -0.01455 -5.15422 33 -0.01405 -4.85102 34 -0.01349 -4.54782 35 -0.01289 -4.24462 36 -0.01222 -3.94141 37 -0.01150 -3.63819 38 -0.01071 -3.33497 39 -0.00985 -3.03175 40 -0.00892 -2.72853 41 -0.00791 -2.42531 42 -0.00683 -2.12209 43 -0.00569 -1.81889 44 -0.00451 -1.51570 45 -0.00330 -1.21252 46 -0.00214 -0.90936 47 -0.00109 -0.60623 48 -0.00031 -0.30312 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60633 52 -0.00421 0.90951 53 -0.00770 1.21271 54 -0.01201 1.51591 55 -0.01677 1.81908 56 -0.02155 2.12220 57 -0.02595 2.42514 58 -0.02968 2.72770 59 -0.03264 3.02980 60 -0.03489 3.33182 61 -0.03654 3.63356 62 -0.03770 3.93474 63 -0.03853 4.23636 64 -0.03914 4.53841 65 -0.03957 4.84027 66 -0.03989 5.14194 67 -0.04012 5.44382 68 -0.04028 5.74612 69 -0.04040 6.04880 70 -0.04048 6.35141 71 -0.04052 6.65027 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279119 -0.389550 2.029839 2 6 0 0.258994 0.787090 1.655535 3 6 0 1.200933 -1.648135 0.558203 4 6 0 0.199195 -1.642912 1.458276 5 1 0 -1.084587 -0.448199 2.761614 6 1 0 -0.285379 -2.560634 1.788138 7 6 0 1.343703 0.872778 0.662287 8 6 0 1.860463 -0.408585 0.110966 9 1 0 1.566008 -2.576728 0.117545 10 1 0 -0.089211 1.730609 2.076768 11 6 0 1.819421 2.071122 0.284289 12 1 0 1.454334 3.006807 0.680211 13 1 0 2.610147 2.200695 -0.439770 14 6 0 2.884659 -0.465641 -0.756607 15 1 0 3.413804 0.403515 -1.118742 16 1 0 3.263881 -1.390617 -1.166138 17 16 0 -1.777990 0.355496 -1.257669 18 8 0 -2.799494 0.656630 -0.337696 19 8 0 -1.298486 -0.772183 -1.948005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089822 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459425 7 C 2.469254 1.473253 2.527097 2.876142 3.471129 8 C 2.874064 2.525873 1.473596 2.469538 3.962426 9 H 3.441673 3.922878 1.090755 2.130199 4.306668 10 H 2.129164 1.090372 3.922553 3.441854 2.491383 11 C 3.675012 2.442127 3.780268 4.218699 4.573551 12 H 4.044947 2.703190 4.663430 4.878591 4.766070 13 H 4.599586 3.452029 4.218451 4.918189 5.560266 14 C 4.216582 3.779138 2.441711 3.674696 5.304064 15 H 4.917336 4.218598 3.452276 4.600282 6.001508 16 H 4.875372 4.661930 2.701004 4.042710 5.935028 17 S 3.689094 3.580829 4.023172 3.908869 4.157087 18 O 3.612755 3.652991 4.702977 4.183963 3.710428 19 O 4.124167 4.224047 3.646295 3.821513 4.725592 6 7 8 9 10 6 H 0.000000 7 C 3.963554 0.000000 8 C 3.471146 1.487578 0.000000 9 H 2.493747 3.499322 2.188056 0.000000 10 H 4.305410 2.188577 3.498822 5.013129 0.000000 11 C 5.305177 1.343584 2.486096 4.657739 2.640417 12 H 5.937214 2.136970 3.486242 5.612925 2.441635 13 H 6.001492 2.140509 2.770141 4.921849 3.720279 14 C 4.573168 2.485794 1.343472 2.638119 4.657835 15 H 5.560583 2.770847 2.141158 3.718145 4.923776 16 H 4.763815 3.486141 2.136578 2.436693 5.612639 17 S 4.473102 3.701186 3.961733 4.655264 3.982635 18 O 4.603339 4.267642 4.801165 5.451556 3.785327 19 O 4.264236 4.062103 3.788209 3.965881 4.891330 11 12 13 14 15 11 C 0.000000 12 H 1.079606 0.000000 13 H 1.079953 1.800022 0.000000 14 C 2.941659 4.020966 2.699090 0.000000 15 H 2.700271 3.721946 2.082480 1.080077 0.000000 16 H 4.021671 5.101059 3.721895 1.080327 1.801009 17 S 4.273450 4.607901 4.830059 4.760844 5.193874 18 O 4.870526 4.965332 5.626613 5.809009 6.267310 19 O 4.773768 5.363423 5.137138 4.360287 4.927030 16 17 18 19 16 H 0.000000 17 S 5.336455 0.000000 18 O 6.453065 1.407304 0.000000 19 O 4.670007 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604271 0.6738044 0.6572171 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00693 0.00205 0.33218 0.37223 -0.17147 2 1PX -0.00008 -0.00101 0.09145 0.03972 -0.01566 3 1PY 0.00087 0.00148 0.01926 -0.03687 -0.14314 4 1PZ -0.00361 -0.00036 -0.08296 -0.04129 0.00114 5 2 C 1S 0.00661 0.00261 0.35035 0.13972 -0.37426 6 1PX -0.00165 -0.00188 0.04182 -0.10042 -0.02525 7 1PY -0.00223 0.00015 -0.09912 -0.14038 -0.01922 8 1PZ -0.00249 -0.00013 -0.05012 0.07809 0.02462 9 3 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 10 1PX -0.00187 0.00047 -0.03543 -0.13771 0.02857 11 1PY 0.00173 -0.00090 0.10381 -0.04084 0.02273 12 1PZ 0.00027 0.00070 0.04341 0.11851 -0.02103 13 4 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 14 1PX -0.00053 -0.00077 0.06146 0.00040 0.09576 15 1PY 0.00246 0.00022 0.09913 0.06867 -0.05847 16 1PZ -0.00161 0.00124 -0.04483 0.00678 -0.09171 17 5 H 1S 0.00247 0.00134 0.09713 0.14260 -0.06860 18 6 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 19 7 C 1S 0.00467 -0.00118 0.39662 -0.30006 -0.30264 20 1PX -0.00232 -0.00078 -0.01892 -0.12524 0.07421 21 1PY -0.00134 0.00104 -0.06324 -0.08134 -0.17605 22 1PZ -0.00016 0.00120 0.01040 0.10986 -0.07618 23 8 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 24 1PX -0.00212 0.00080 -0.04964 -0.11774 0.07126 25 1PY 0.00019 0.00026 0.01429 -0.10811 -0.17650 26 1PZ 0.00052 0.00062 0.04398 0.09264 -0.07544 27 9 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 28 10 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 29 11 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 30 1PX -0.00081 -0.00015 -0.03608 0.01262 0.06913 31 1PY -0.00094 0.00051 -0.09950 0.10737 0.06284 32 1PZ 0.00014 0.00029 0.02738 -0.00639 -0.05986 33 12 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 34 13 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09073 35 14 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 36 1PX -0.00077 0.00105 -0.08189 0.07375 -0.07968 37 1PY 0.00006 -0.00002 0.00973 -0.04145 -0.04781 38 1PZ 0.00038 -0.00049 0.06993 -0.06490 0.06302 39 15 H 1S 0.00026 -0.00070 0.06894 -0.14853 0.09364 40 16 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 41 17 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 42 1PX -0.10949 -0.28316 0.00756 0.00229 -0.00481 43 1PY -0.17142 0.26805 0.00274 -0.00185 -0.00056 44 1PZ 0.04499 0.30357 0.00668 0.00211 -0.00137 45 1D 0 0.00118 0.01813 0.00015 0.00008 -0.00011 46 1D+1 -0.08017 -0.03572 0.00150 0.00074 -0.00067 47 1D-1 0.06866 -0.02884 -0.00139 -0.00046 -0.00007 48 1D+2 -0.00219 0.05794 0.00027 -0.00029 0.00042 49 1D-2 -0.05619 0.01295 0.00091 0.00027 -0.00020 50 18 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 51 1PX 0.17787 0.13668 -0.00015 -0.00020 -0.00061 52 1PY -0.08349 -0.02116 0.00093 -0.00027 -0.00065 53 1PZ -0.16842 -0.11829 0.00397 0.00240 -0.00220 54 19 O 1S 0.45338 -0.58243 -0.00982 -0.00076 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1PX 0.21291 0.02586 -0.26359 -0.01179 -0.00103 37 1PY 0.05416 0.34050 0.08548 0.00237 0.00049 38 1PZ -0.17222 0.00731 0.23506 -0.01475 -0.00867 39 15 H 1S 0.18692 0.17795 -0.10879 0.00084 0.00211 40 16 H 1S 0.10124 -0.19752 -0.19394 -0.00033 0.00178 41 17 S 1S -0.00208 0.00054 0.00003 -0.00093 0.12214 42 1PX 0.00373 -0.00159 -0.00122 0.38137 0.29553 43 1PY -0.00159 0.00025 0.00258 -0.12058 0.45049 44 1PZ 0.00349 -0.00120 -0.00212 0.46234 -0.12930 45 1D 0 -0.00022 0.00017 0.00004 0.01332 0.02691 46 1D+1 0.00015 -0.00005 -0.00006 -0.01328 -0.04222 47 1D-1 -0.00044 0.00021 0.00053 -0.02955 0.06599 48 1D+2 0.00017 -0.00015 0.00000 -0.02307 0.01774 49 1D-2 -0.00027 0.00007 -0.00023 -0.01833 -0.08492 50 18 O 1S 0.00282 -0.00103 -0.00018 0.00066 0.09032 51 1PX -0.00093 0.00084 -0.00030 0.34550 0.13255 52 1PY -0.00022 0.00027 0.00321 -0.10867 0.55308 53 1PZ 0.00213 -0.00032 -0.00221 0.41975 0.03243 54 19 O 1S 0.00047 -0.00027 0.00135 0.00079 0.08479 55 1PX 0.00324 -0.00162 -0.00081 0.34464 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-0.14965 18 6 H 1S 0.12413 -0.23453 -0.00338 -0.00112 -0.15301 19 7 C 1S 0.06501 0.06441 0.00065 0.00068 0.02336 20 1PX 0.07973 -0.20029 0.00545 -0.00054 0.21860 21 1PY -0.14485 -0.13137 -0.00336 -0.00186 -0.25652 22 1PZ -0.08378 0.16409 0.00651 -0.00154 -0.18792 23 8 C 1S 0.06547 -0.06504 -0.00076 0.00028 0.01947 24 1PX -0.05214 0.19069 -0.00674 0.00372 -0.05561 25 1PY 0.16196 0.15682 0.00582 0.00163 0.38116 26 1PZ 0.06480 -0.15725 -0.01198 0.00501 0.05321 27 9 H 1S -0.16555 0.02068 0.00094 0.00163 0.24516 28 10 H 1S -0.15496 -0.02917 0.00201 -0.00002 0.24099 29 11 C 1S 0.02930 -0.03681 -0.00057 -0.00016 -0.02535 30 1PX -0.18847 0.20956 0.00595 -0.00077 -0.06795 31 1PY 0.17653 0.09366 0.00202 0.00121 0.15975 32 1PZ 0.18245 -0.20121 0.00416 -0.00084 0.09695 33 12 H 1S 0.22764 -0.07359 0.00078 0.00079 0.16235 34 13 H 1S -0.18188 0.20569 0.00090 -0.00012 -0.11057 35 14 C 1S 0.02812 0.03801 0.00048 -0.00004 -0.02423 36 1PX 0.01481 -0.18858 -0.00935 0.00358 0.04073 37 1PY -0.33375 -0.20832 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1PY 1.05431 8 1PZ 1.01902 9 3 C 1S 1.11449 10 1PX 0.99374 11 1PY 1.04315 12 1PZ 0.99891 13 4 C 1S 1.10790 14 1PX 1.00828 15 1PY 1.03886 16 1PZ 1.00233 17 5 H 1S 0.84924 18 6 H 1S 0.84865 19 7 C 1S 1.09017 20 1PX 0.94946 21 1PY 0.95186 22 1PZ 0.94756 23 8 C 1S 1.09009 24 1PX 0.95822 25 1PY 0.94815 26 1PZ 0.95770 27 9 H 1S 0.84634 28 10 H 1S 0.84424 29 11 C 1S 1.12377 30 1PX 1.09461 31 1PY 1.06268 32 1PZ 1.09392 33 12 H 1S 0.84238 34 13 H 1S 0.84090 35 14 C 1S 1.12461 36 1PX 1.03761 37 1PY 1.15296 38 1PZ 1.03422 39 15 H 1S 0.84301 40 16 H 1S 0.84178 41 17 S 1S 1.90101 42 1PX 0.79690 43 1PY 0.85337 44 1PZ 0.76959 45 1D 0 0.06584 46 1D+1 0.14424 47 1D-1 0.13702 48 1D+2 0.06529 49 1D-2 0.12219 50 18 O 1S 1.86953 51 1PX 1.55154 52 1PY 1.62397 53 1PZ 1.53175 54 19 O 1S 1.86942 55 1PX 1.57193 56 1PY 1.59304 57 1PZ 1.53423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150290 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157369 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849236 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848653 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 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18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840902 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349390 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843014 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841784 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576790 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.568623 Mulliken charges: 1 1 C -0.122171 2 C -0.195168 3 C -0.150290 4 C -0.157369 5 H 0.150764 6 H 0.151347 7 C 0.060948 8 C 0.045842 9 H 0.153655 10 H 0.155762 11 C -0.374979 12 H 0.157620 13 H 0.159098 14 C -0.349390 15 H 0.156986 16 H 0.158216 17 S 1.144542 18 O -0.576790 19 O -0.568623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028593 2 C -0.039406 3 C 0.003366 4 C -0.006022 7 C 0.060948 8 C 0.045842 11 C -0.058261 14 C -0.034188 17 S 1.144542 18 O -0.576790 19 O -0.568623 APT charges: 1 1 C -0.122171 2 C -0.195168 3 C -0.150290 4 C -0.157369 5 H 0.150764 6 H 0.151347 7 C 0.060948 8 C 0.045842 9 H 0.153655 10 H 0.155762 11 C -0.374979 12 H 0.157620 13 H 0.159098 14 C -0.349390 15 H 0.156986 16 H 0.158216 17 S 1.144542 18 O -0.576790 19 O -0.568623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028593 2 C -0.039406 3 C 0.003366 4 C -0.006022 7 C 0.060948 8 C 0.045842 11 C -0.058261 14 C -0.034188 17 S 1.144542 18 O -0.576790 19 O -0.568623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0531 Y= 0.8415 Z= -0.3466 Tot= 1.3918 N-N= 3.270365723836D+02 E-N=-5.827051851015D+02 KE=-3.416340555398D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899454 2 O -1.119735 -0.875587 3 O -1.090491 -1.103849 4 O -1.013457 -1.021475 5 O -0.990741 -1.004165 6 O -0.903177 -0.910127 7 O -0.836600 -0.853449 8 O -0.767621 -0.773436 9 O -0.737152 -0.586228 10 O -0.720253 -0.732816 11 O -0.628630 -0.625178 12 O -0.606107 -0.578032 13 O -0.592474 -0.609937 14 O -0.561293 -0.382104 15 O -0.545649 -0.372390 16 O -0.541875 -0.361594 17 O -0.527693 -0.528167 18 O -0.524696 -0.497967 19 O -0.507595 -0.526198 20 O -0.493172 -0.492384 21 O -0.487288 -0.488951 22 O -0.448780 -0.444169 23 O -0.441591 -0.269022 24 O -0.440837 -0.265278 25 O -0.427027 -0.440968 26 O -0.400694 -0.421783 27 O -0.399170 -0.416796 28 O -0.353096 -0.240857 29 O -0.320004 -0.359340 30 V -0.029354 -0.311691 31 V -0.014825 -0.116573 32 V 0.015372 -0.078970 33 V 0.037404 -0.274232 34 V 0.038056 -0.270521 35 V 0.093559 -0.238307 36 V 0.111281 -0.001420 37 V 0.139323 -0.218830 38 V 0.142234 -0.214370 39 V 0.153121 -0.230537 40 V 0.167257 -0.199470 41 V 0.188473 -0.202567 42 V 0.196309 -0.206990 43 V 0.198619 -0.221784 44 V 0.211317 -0.207368 45 V 0.214184 -0.223412 46 V 0.216849 -0.235455 47 V 0.219284 -0.235838 48 V 0.222206 -0.249777 49 V 0.224469 -0.210621 50 V 0.226506 -0.222576 51 V 0.227689 -0.233069 52 V 0.237955 -0.238593 53 V 0.304133 -0.042811 54 V 0.312100 -0.115232 55 V 0.315456 -0.086390 56 V 0.326832 -0.092780 57 V 0.353170 -0.038631 Total kinetic energy from orbitals=-3.416340555398D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.877 -4.339 93.113 -49.892 11.137 61.108 This type of calculation cannot be archived. THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:59:53 2017.