Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11004. 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 24-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring \endo\IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.84746 0.48023 0. O -1.59306 -0.73042 -0.37913 O 0.51372 0.59426 0.42219 C -2.92526 -1.44588 0.84239 C -3.80551 -0.26834 0.60943 C -3.29742 1.02207 1.14856 C -2.04012 0.93036 1.91983 C -1.6735 -0.26704 2.51863 C -2.12398 -1.49015 1.97552 H -3.13018 -2.34538 0.25898 H -1.62242 1.87109 2.28371 H -0.93942 -0.27865 3.32695 H -1.73024 -2.43042 2.34843 C -4.97619 -0.40607 -0.02761 H -5.33261 -1.34711 -0.42209 H -5.66304 0.41137 -0.19781 C -3.9223 2.19477 0.96518 H -4.84369 2.30207 0.41344 H -3.56085 3.12971 1.36532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.847458 0.480226 0.000000 2 8 0 -1.593064 -0.730424 -0.379125 3 8 0 0.513721 0.594263 0.422192 4 6 0 -2.925264 -1.445881 0.842386 5 6 0 -3.805510 -0.268344 0.609434 6 6 0 -3.297423 1.022067 1.148564 7 6 0 -2.040118 0.930363 1.919829 8 6 0 -1.673502 -0.267036 2.518630 9 6 0 -2.123978 -1.490153 1.975521 10 1 0 -3.130180 -2.345379 0.258979 11 1 0 -1.622418 1.871088 2.283715 12 1 0 -0.939418 -0.278647 3.326947 13 1 0 -1.730239 -2.430418 2.348428 14 6 0 -4.976188 -0.406072 -0.027610 15 1 0 -5.332613 -1.347107 -0.422086 16 1 0 -5.663043 0.411366 -0.197813 17 6 0 -3.922299 2.194770 0.965179 18 1 0 -4.843694 2.302067 0.413440 19 1 0 -3.560855 3.129706 1.365318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471509 0.000000 3 O 1.429706 2.614469 0.000000 4 C 2.955804 1.943894 4.020618 0.000000 5 C 3.111565 2.466918 4.408504 1.488520 0.000000 6 C 2.759551 2.882689 3.903262 2.514561 1.487943 7 C 2.304518 2.871108 2.979593 2.755159 2.504125 8 C 2.753951 2.935674 3.149735 2.401328 2.861903 9 C 3.068319 2.530497 3.703387 1.388530 2.487280 10 H 3.641694 2.319048 4.684672 1.091536 2.212004 11 H 2.783957 3.722827 3.107835 3.844102 3.485151 12 H 3.413638 3.790294 3.363211 3.388077 3.949616 13 H 3.842690 3.216884 4.230182 2.159991 3.464883 14 C 4.222878 3.416767 5.598401 2.458533 1.339881 15 H 4.861473 3.790299 6.217825 2.721025 2.135370 16 H 4.820138 4.230991 6.210497 3.467970 2.136371 17 C 3.650463 3.973569 4.747076 3.776704 2.491410 18 H 4.411342 4.515613 5.623039 4.232196 2.779074 19 H 4.030677 4.670748 4.890821 4.649025 3.489693 6 7 8 9 10 6 C 0.000000 7 C 1.477862 0.000000 8 C 2.485153 1.388069 0.000000 9 C 2.893455 2.422608 1.412059 0.000000 10 H 3.486979 3.831076 3.398153 2.165726 0.000000 11 H 2.194321 1.091719 2.151597 3.412402 4.914417 12 H 3.463726 2.157134 1.091966 2.167321 4.299215 13 H 3.976857 3.402142 2.170808 1.085444 2.516518 14 C 2.498243 3.768167 4.172578 3.650050 2.692729 15 H 3.495987 4.638099 4.816997 4.008032 2.512192 16 H 2.789596 4.228398 4.873985 4.567728 3.771432 17 C 1.341392 2.460221 3.678422 4.222962 4.662523 18 H 2.137700 3.465663 4.591539 4.921167 4.955678 19 H 2.135069 2.730793 4.053404 4.876480 5.602323 11 12 13 14 15 11 H 0.000000 12 H 2.485193 0.000000 13 H 4.303344 2.492592 0.000000 14 C 4.666418 5.250219 4.503301 0.000000 15 H 5.607467 5.873416 4.671874 1.080832 0.000000 16 H 4.961393 5.934028 5.479601 1.081177 1.803250 17 C 2.670723 4.537986 5.301968 2.976691 4.056893 18 H 3.749705 5.512892 5.986167 2.747016 3.775396 19 H 2.486988 4.726181 5.935709 4.055261 5.135737 16 17 18 19 16 H 0.000000 17 C 2.750140 0.000000 18 H 2.149352 1.079304 0.000000 19 H 3.775175 1.079286 1.799093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5589542 0.9422135 0.8589833 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -1.601462735438 0.907495584097 0.000000000000 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 O2 Shell 2 SP 6 bf 10 - 13 -3.010453878474 -1.380301358681 -0.716442420130 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 O3 Shell 3 SP 6 bf 14 - 17 0.970792792397 1.122994283112 0.797827255495 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 C4 Shell 4 SP 6 bf 18 - 21 -5.527947032705 -2.732319148537 1.591878838177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -7.191370902273 -0.507096707198 1.151663356069 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 -6.231225620593 1.931426681666 2.170471406092 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 -3.855263505085 1.758131236375 3.627951031972 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 34 - 37 -3.162459669151 -0.504624945416 4.759520930070 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 C9 Shell 9 SP 6 bf 38 - 41 -4.013735938589 -2.815981103892 3.733193659764 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 H10 Shell 10 S 6 bf 42 - 42 -5.915182152951 -4.432124025616 0.489399384169 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 -3.065924899379 3.535843852734 4.315595915563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -1.775241950618 -0.526566555545 6.287018688625 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 45 - 45 -3.269677060753 -4.592824446230 4.437885762800 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 46 - 49 -9.403631712067 -0.767364908028 -0.052175338529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -10.077177348981 -2.545663339488 -0.797626944525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -10.701599555070 0.777369042586 -0.373812395525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -7.412070127606 4.147514186879 1.823923979212 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -9.153254337816 4.350276131759 0.781288372380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -6.729039955232 5.914287178654 2.580077104299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7646981947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063880276E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-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=5.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.55D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-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=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17072 -1.10935 -1.07006 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54762 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52116 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47357 -0.45719 -0.44428 -0.43760 -0.42661 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03288 -0.01500 0.01499 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16931 0.18461 0.19320 0.20271 Alpha virt. eigenvalues -- 0.20749 0.20903 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22621 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10935 -1.07006 -1.01844 -0.99500 1 1 S 1S 0.60940 0.10642 0.10001 -0.04460 -0.02016 2 1PX 0.12706 0.26896 -0.26955 -0.00181 0.05264 3 1PY -0.16399 0.07746 -0.24167 0.01689 -0.02021 4 1PZ 0.06225 0.02613 -0.14681 0.04499 -0.02514 5 1D 0 -0.04557 -0.01301 -0.01207 0.00825 -0.00666 6 1D+1 0.04294 0.02582 -0.00207 -0.00744 0.00662 7 1D-1 0.02212 -0.00051 0.02332 -0.00652 -0.00421 8 1D+2 0.03778 0.04196 -0.05628 -0.00152 0.00712 9 1D-2 0.05140 -0.00475 0.04215 -0.00734 0.00321 10 2 O 1S 0.38058 -0.21588 0.61743 -0.07587 0.03558 11 1PX 0.12129 0.03947 0.10595 -0.01916 -0.03746 12 1PY 0.16581 -0.03548 0.17027 -0.03688 -0.03337 13 1PZ 0.08653 -0.05810 0.03300 0.02403 0.02381 14 3 O 1S 0.46259 0.40680 -0.38606 -0.02779 0.07633 15 1PX -0.25079 -0.14057 0.09909 0.01004 -0.00911 16 1PY -0.04845 -0.00709 -0.02097 0.00250 -0.00685 17 1PZ -0.07108 -0.05444 0.01870 0.01522 -0.01371 18 4 C 1S 0.08932 -0.31026 -0.14141 0.10933 0.37108 19 1PX 0.02673 -0.01366 0.03190 0.12450 -0.05112 20 1PY 0.03930 -0.09047 -0.02801 -0.04167 0.01023 21 1PZ 0.01723 -0.04570 -0.04837 0.11699 -0.00385 22 5 C 1S 0.07725 -0.33131 -0.20257 -0.31860 0.28879 23 1PX 0.03661 -0.05966 0.00523 0.13756 -0.07029 24 1PY 0.00484 -0.00400 -0.01203 -0.08997 -0.19274 25 1PZ 0.01455 -0.03319 -0.02211 0.06776 -0.07195 26 6 C 1S 0.09598 -0.31225 -0.20551 -0.29258 -0.33515 27 1PX 0.03575 -0.02283 0.00695 0.14015 -0.05899 28 1PY -0.02634 0.06634 0.01794 -0.06303 -0.17931 29 1PZ 0.00354 -0.00081 -0.00964 0.08620 -0.06565 30 7 C 1S 0.14418 -0.26346 -0.17407 0.14102 -0.34806 31 1PX 0.01458 0.06254 0.03111 0.09306 0.05652 32 1PY -0.04767 0.08563 0.03543 -0.13498 -0.03349 33 1PZ -0.03497 0.02205 -0.00347 0.08533 0.01376 34 8 C 1S 0.13059 -0.26553 -0.16731 0.38707 -0.13406 35 1PX -0.01135 0.06623 0.03447 -0.02425 0.00240 36 1PY 0.01379 0.00098 -0.01108 -0.04458 -0.13033 37 1PZ -0.05639 0.08340 0.03581 -0.05443 0.00748 38 9 C 1S 0.10131 -0.27320 -0.14387 0.35314 0.16289 39 1PX 0.00171 0.03623 0.02178 0.02676 -0.07561 40 1PY 0.04801 -0.09256 -0.04749 0.08848 -0.04918 41 1PZ -0.02358 0.05762 0.00837 0.00734 -0.09752 42 10 H 1S 0.02159 -0.09747 -0.04469 0.02226 0.17206 43 11 H 1S 0.04684 -0.07391 -0.06395 0.03666 -0.16197 44 12 H 1S 0.03847 -0.07349 -0.05421 0.14773 -0.05682 45 13 H 1S 0.02618 -0.07597 -0.04265 0.13015 0.06584 46 14 C 1S 0.01834 -0.14992 -0.12282 -0.34720 0.30610 47 1PX 0.01552 -0.07824 -0.04863 -0.08863 0.09071 48 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04504 49 1PZ 0.00752 -0.04286 -0.03230 -0.05187 0.03916 50 15 H 1S 0.00531 -0.04995 -0.04143 -0.11961 0.14042 51 16 H 1S 0.00558 -0.05137 -0.04639 -0.15121 0.08968 52 17 C 1S 0.02727 -0.13594 -0.11826 -0.31356 -0.33672 53 1PX 0.01407 -0.03618 -0.02339 -0.02111 -0.08536 54 1PY -0.01847 0.07562 0.05397 0.10385 0.07288 55 1PZ 0.00299 -0.00848 -0.00910 0.00722 -0.03914 56 18 H 1S 0.00721 -0.04806 -0.04419 -0.14004 -0.10425 57 19 H 1S 0.00969 -0.04321 -0.04040 -0.10477 -0.14794 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71956 1 1 S 1S 0.03620 -0.02968 -0.05009 0.48302 0.18353 2 1PX -0.03575 0.03719 0.00144 -0.07599 -0.00604 3 1PY 0.00530 -0.05087 0.02058 0.04414 0.00630 4 1PZ 0.02399 -0.05018 0.04854 0.00853 -0.00186 5 1D 0 0.00807 -0.00297 0.00465 0.00742 0.00293 6 1D+1 -0.00348 0.00693 -0.00345 -0.00859 0.00190 7 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 8 1D+2 -0.00693 -0.00902 -0.00032 -0.01230 0.00126 9 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 10 2 O 1S -0.03831 0.04955 0.10068 -0.46685 -0.17072 11 1PX 0.03844 0.07465 -0.06035 0.15654 0.00906 12 1PY 0.04796 0.00617 -0.09022 0.24148 0.09273 13 1PZ -0.03248 -0.03577 0.01858 0.06520 0.03341 14 3 O 1S -0.07650 0.00486 0.03255 -0.46370 -0.18811 15 1PX -0.00414 0.01111 0.01133 -0.22386 -0.10932 16 1PY 0.00241 -0.01338 0.00991 -0.00801 -0.01131 17 1PZ 0.01260 -0.01124 0.02393 -0.05706 -0.02905 18 4 C 1S -0.33716 -0.19087 0.25704 0.01035 0.12444 19 1PX -0.09979 0.10034 -0.00882 0.02745 -0.19029 20 1PY 0.07610 -0.08584 -0.18254 -0.07801 0.11417 21 1PZ -0.08858 0.09585 -0.09854 0.12724 -0.14075 22 5 C 1S 0.11432 -0.15248 -0.23525 -0.09434 0.19072 23 1PX -0.19102 -0.21740 -0.07344 -0.05181 0.08647 24 1PY 0.01447 0.05178 -0.27505 -0.00452 -0.16357 25 1PZ -0.09955 -0.09091 -0.11058 -0.01133 -0.00694 26 6 C 1S -0.13668 -0.13256 -0.22265 -0.01138 -0.20526 27 1PX 0.08556 -0.19028 0.12509 0.08281 -0.15210 28 1PY -0.14358 0.18819 0.25560 0.04200 -0.01524 29 1PZ 0.03761 -0.06491 0.12038 0.01181 -0.10734 30 7 C 1S 0.27444 -0.24970 0.27637 0.03104 -0.13717 31 1PX 0.11087 0.08294 0.11758 0.00697 0.19288 32 1PY -0.09730 -0.06288 0.14271 0.07551 -0.14517 33 1PZ 0.10493 0.08885 0.10129 -0.12696 0.12185 34 8 C 1S 0.29097 0.27485 -0.05402 -0.15733 0.20190 35 1PX 0.03892 0.05561 0.02954 -0.02270 0.10865 36 1PY 0.18130 -0.22782 0.22436 -0.04610 0.08961 37 1PZ 0.02145 0.06798 -0.00068 -0.07959 0.08431 38 9 C 1S -0.25406 0.31609 -0.10312 0.12737 -0.23281 39 1PX 0.10200 0.13687 -0.08784 -0.03472 -0.00719 40 1PY 0.12116 0.02048 -0.09796 -0.09385 0.15080 41 1PZ 0.15128 0.15804 -0.14987 -0.04447 0.01534 42 10 H 1S -0.14886 -0.08235 0.24119 -0.00380 0.06482 43 11 H 1S 0.11845 -0.10620 0.24489 0.03010 -0.06853 44 12 H 1S 0.15101 0.17474 -0.01385 -0.11613 0.17397 45 13 H 1S -0.12289 0.19086 -0.04567 0.08869 -0.18383 46 14 C 1S 0.36798 0.26033 0.17633 0.10769 -0.22133 47 1PX 0.01916 -0.08248 -0.11022 -0.07719 0.20029 48 1PY 0.00186 0.03997 -0.12436 -0.01248 -0.03570 49 1PZ 0.01033 -0.03103 -0.08885 -0.03640 0.08857 50 15 H 1S 0.16218 0.12235 0.18652 0.08041 -0.14876 51 16 H 1S 0.15697 0.17646 0.08392 0.07624 -0.19597 52 17 C 1S -0.31832 0.32228 0.18890 -0.03297 0.23909 53 1PX -0.02455 -0.07424 0.01265 0.03135 -0.14374 54 1PY 0.02426 0.04527 0.17898 0.01036 0.16590 55 1PZ -0.00797 -0.03193 0.03869 0.00522 -0.06502 56 18 H 1S -0.12582 0.20261 0.08859 -0.02822 0.20766 57 19 H 1S -0.14104 0.15066 0.19038 -0.00373 0.15953 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54762 1 1 S 1S -0.04482 0.02678 -0.06435 0.04711 -0.02756 2 1PX -0.04497 0.01619 -0.01340 -0.13920 -0.32979 3 1PY -0.02536 0.01390 -0.03409 0.16482 -0.18596 4 1PZ 0.08924 0.11880 -0.03133 0.37489 0.03874 5 1D 0 -0.00048 0.00587 0.00424 0.01051 0.00125 6 1D+1 -0.00698 -0.00234 0.00041 0.00452 -0.00198 7 1D-1 -0.01288 -0.01428 0.01515 -0.03004 0.01072 8 1D+2 0.00107 0.00133 -0.01895 0.02442 -0.05887 9 1D-2 0.00368 -0.00881 0.00339 0.00576 0.03266 10 2 O 1S -0.02231 0.02100 0.01672 0.08216 -0.25915 11 1PX -0.04838 -0.04874 0.10722 -0.35984 0.10627 12 1PY 0.00073 -0.11712 0.04647 -0.12876 0.44974 13 1PZ 0.12380 0.10708 -0.06705 0.28541 0.21312 14 3 O 1S 0.05702 -0.07669 0.07432 -0.02914 0.33220 15 1PX 0.03922 -0.09257 0.09416 -0.14362 0.45364 16 1PY -0.01049 -0.00730 0.00009 0.10524 -0.06807 17 1PZ 0.05963 0.04840 0.02230 0.24992 0.28048 18 4 C 1S -0.01959 0.09418 -0.12961 -0.10184 0.04283 19 1PX 0.13305 0.20466 0.04230 0.13306 -0.05172 20 1PY 0.20440 -0.23603 0.06885 0.13829 0.00167 21 1PZ 0.13771 -0.01687 0.23024 -0.21508 0.02385 22 5 C 1S -0.10334 -0.06976 0.18706 0.04969 -0.00993 23 1PX 0.12874 -0.01832 -0.19201 0.06273 0.10259 24 1PY 0.02652 0.31616 0.04816 0.01706 -0.00381 25 1PZ 0.08540 0.01133 -0.01189 -0.18024 0.00408 26 6 C 1S -0.09976 0.02616 -0.20394 -0.05250 0.00967 27 1PX 0.05170 -0.22617 0.00408 0.13458 0.01262 28 1PY -0.13608 -0.09902 -0.15455 -0.00268 0.00205 29 1PZ 0.01244 -0.17693 0.01693 -0.14180 -0.10035 30 7 C 1S -0.02100 0.01775 0.19869 -0.00623 -0.02192 31 1PX -0.04028 0.23096 0.13747 0.13680 0.08545 32 1PY -0.28382 -0.08679 0.15158 0.12881 0.05495 33 1PZ -0.06873 0.11496 0.11161 -0.24853 -0.05056 34 8 C 1S -0.03605 0.01079 -0.17105 -0.06847 -0.00835 35 1PX -0.21685 0.13290 -0.10653 0.15207 0.15646 36 1PY 0.05250 0.25675 0.09988 -0.18483 0.02354 37 1PZ -0.29300 0.01487 -0.11524 -0.09926 0.09077 38 9 C 1S -0.05226 -0.06447 0.17660 0.04259 -0.02844 39 1PX -0.12415 -0.04558 -0.05873 0.27189 0.00271 40 1PY 0.30008 -0.15709 -0.19111 -0.01438 -0.09631 41 1PZ -0.18103 -0.22288 -0.01373 0.05140 -0.02284 42 10 H 1S -0.18366 0.15475 -0.20201 -0.06565 0.01305 43 11 H 1S -0.18850 0.03511 0.24729 0.05767 0.02992 44 12 H 1S -0.25735 0.07048 -0.19352 -0.01325 0.12142 45 13 H 1S -0.25814 -0.00492 0.17995 0.10753 0.03753 46 14 C 1S 0.08661 -0.01820 -0.04829 0.00251 -0.00427 47 1PX -0.24740 -0.10935 0.25794 0.10729 -0.07024 48 1PY 0.03870 0.31748 0.16756 0.01292 -0.04032 49 1PZ -0.11411 -0.00903 0.20687 -0.04965 -0.07100 50 15 H 1S 0.09852 -0.15655 -0.23339 -0.02009 0.05798 51 16 H 1S 0.18335 0.20037 -0.06832 -0.03342 0.01885 52 17 C 1S 0.09137 -0.04688 0.03388 0.00579 0.00103 53 1PX -0.17101 -0.19065 -0.18118 0.03878 -0.00475 54 1PY 0.19105 -0.22775 0.26220 0.11600 -0.03569 55 1PZ -0.06942 -0.16653 -0.04581 -0.06555 -0.06949 56 18 H 1S 0.18205 0.13005 0.15260 0.01075 0.02476 57 19 H 1S 0.09572 -0.22933 0.12394 0.06439 -0.03866 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52116 -0.51494 -0.49412 1 1 S 1S 0.08380 0.00287 0.10274 0.04556 0.01765 2 1PX -0.05108 0.02254 -0.18416 -0.07610 -0.04473 3 1PY 0.26128 0.09147 0.29537 0.06955 0.12626 4 1PZ -0.22074 -0.02560 -0.15129 -0.07995 0.05238 5 1D 0 -0.00459 -0.00824 0.00582 -0.00754 0.00091 6 1D+1 0.00502 0.01033 0.00524 -0.00599 0.02154 7 1D-1 0.02484 0.00605 0.03030 0.00417 0.00905 8 1D+2 0.04153 0.01002 0.01768 0.00298 0.00737 9 1D-2 0.03834 0.02298 0.06941 0.02538 0.04159 10 2 O 1S 0.06391 0.05251 0.02833 -0.03300 0.05501 11 1PX -0.22410 -0.07816 -0.23850 -0.07250 -0.09827 12 1PY 0.13471 0.00714 0.23940 0.11106 0.02677 13 1PZ -0.27266 -0.00748 -0.20885 0.00288 -0.00493 14 3 O 1S 0.02620 -0.03031 0.11474 0.05552 -0.00249 15 1PX 0.01949 -0.06188 0.13249 0.08941 -0.07634 16 1PY 0.26583 0.11161 0.40082 0.11186 0.21158 17 1PZ -0.18421 -0.03824 -0.05301 -0.04795 0.08914 18 4 C 1S 0.02770 0.05375 -0.02172 0.08925 -0.05843 19 1PX -0.11915 0.07935 0.02043 0.07234 0.14884 20 1PY 0.04977 0.35227 -0.11316 -0.08450 0.02907 21 1PZ -0.06487 0.27595 -0.00862 -0.00064 0.21457 22 5 C 1S 0.02464 0.02876 -0.07791 -0.00657 0.04389 23 1PX 0.28651 0.10860 -0.15743 -0.12179 -0.02607 24 1PY 0.06495 -0.10046 -0.03864 0.05877 0.11789 25 1PZ 0.11788 0.08720 -0.18268 -0.08107 0.07465 26 6 C 1S 0.01062 -0.04797 -0.03309 -0.04110 0.04608 27 1PX 0.12808 -0.17915 -0.06590 0.10308 -0.08191 28 1PY -0.27230 0.16221 0.21228 0.05934 -0.08438 29 1PZ -0.01737 -0.09125 -0.10238 0.04484 -0.01966 30 7 C 1S 0.03438 -0.06155 0.02835 -0.07222 -0.08708 31 1PX -0.07764 0.21610 0.10956 -0.07334 0.03753 32 1PY 0.09727 0.37093 -0.15688 0.03654 -0.28057 33 1PZ -0.03841 0.14254 0.00401 -0.05824 0.05397 34 8 C 1S -0.01956 -0.02960 0.03577 0.06214 0.00078 35 1PX 0.05693 0.10395 -0.16387 0.04336 0.13689 36 1PY -0.02879 -0.10244 0.04070 -0.09809 0.33611 37 1PZ 0.18686 0.13985 -0.23062 0.07246 0.11141 38 9 C 1S -0.00165 0.04561 0.04401 -0.04622 -0.00803 39 1PX 0.01795 -0.18595 -0.02092 -0.06424 -0.13066 40 1PY -0.16135 0.18981 0.10870 0.18238 -0.31298 41 1PZ 0.15023 -0.16340 -0.00449 -0.10083 -0.19556 42 10 H 1S 0.03000 -0.30706 0.05821 0.08034 -0.16101 43 11 H 1S 0.05101 0.28634 -0.05461 -0.04173 -0.19693 44 12 H 1S 0.11862 0.11315 -0.19423 0.09803 0.13390 45 13 H 1S 0.13699 -0.17901 -0.05149 -0.18181 0.11092 46 14 C 1S -0.00956 0.01145 -0.00639 0.03470 0.03105 47 1PX -0.26273 -0.11236 0.19375 0.02294 0.02254 48 1PY 0.07606 -0.02655 -0.07429 0.50514 -0.22499 49 1PZ -0.14354 -0.03235 0.02699 0.10707 0.00592 50 15 H 1S 0.05176 0.04944 -0.01117 -0.33563 0.15496 51 16 H 1S 0.18074 0.04715 -0.13331 0.25350 -0.13952 52 17 C 1S -0.00806 -0.01150 0.02048 -0.03595 0.02599 53 1PX -0.20083 0.08104 0.00423 0.29594 0.23062 54 1PY 0.20186 -0.20164 -0.24709 0.21320 0.16060 55 1PZ -0.11655 0.00754 -0.10519 0.20562 0.20212 56 18 H 1S 0.18196 -0.07455 0.02008 -0.23972 -0.20813 57 19 H 1S 0.04646 -0.10211 -0.17310 0.23798 0.22667 21 22 23 24 25 O O O O O Eigenvalues -- -0.47357 -0.45719 -0.44428 -0.43760 -0.42661 1 1 S 1S -0.00034 -0.02414 -0.00770 0.01852 0.01470 2 1PX -0.08399 0.00690 -0.01346 -0.00774 0.05703 3 1PY 0.08783 -0.05938 -0.01146 0.02805 0.05117 4 1PZ 0.26142 0.01879 -0.00828 -0.01243 0.00137 5 1D 0 0.03518 0.00550 -0.07825 -0.03942 0.00209 6 1D+1 0.09482 0.03176 -0.03699 -0.04246 -0.08304 7 1D-1 0.04234 -0.00494 -0.04465 -0.00140 0.01800 8 1D+2 -0.03776 0.03647 0.04206 -0.06019 -0.12035 9 1D-2 0.04589 -0.01057 0.07385 0.08363 0.02488 10 2 O 1S 0.07924 -0.01244 -0.03821 -0.03226 0.02410 11 1PX 0.06028 -0.14755 -0.23931 0.16521 0.50347 12 1PY 0.03346 0.10882 0.10364 -0.03802 -0.31757 13 1PZ -0.09646 -0.05445 0.49265 0.32881 0.10508 14 3 O 1S -0.00619 -0.01328 -0.00310 0.01767 0.00454 15 1PX -0.22309 -0.06727 0.02097 0.10227 0.15633 16 1PY 0.23781 -0.17074 0.08849 0.37036 0.41928 17 1PZ 0.57802 0.05309 -0.28806 -0.11632 -0.10703 18 4 C 1S 0.01857 0.00832 -0.01033 -0.01937 0.02810 19 1PX -0.22934 -0.22322 0.09539 0.02534 -0.14663 20 1PY 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0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827412 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327563 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841809 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839672 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400757 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838102 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838670 Mulliken charges: 1 1 S 1.189921 2 O -0.624231 3 O -0.628796 4 C 0.122893 5 C -0.008094 6 C 0.099460 7 C -0.349745 8 C 0.003180 9 C -0.353726 10 H 0.145135 11 H 0.171418 12 H 0.146570 13 H 0.172588 14 C -0.327563 15 H 0.158191 16 H 0.160328 17 C -0.400757 18 H 0.161898 19 H 0.161330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189921 2 O -0.624231 3 O -0.628796 4 C 0.268028 5 C -0.008094 6 C 0.099460 7 C -0.178327 8 C 0.149750 9 C -0.181138 14 C -0.009043 17 C -0.077529 APT charges: 1 1 S 1.189921 2 O -0.624231 3 O -0.628796 4 C 0.122893 5 C -0.008094 6 C 0.099460 7 C -0.349745 8 C 0.003180 9 C -0.353726 10 H 0.145135 11 H 0.171418 12 H 0.146570 13 H 0.172588 14 C -0.327563 15 H 0.158191 16 H 0.160328 17 C -0.400757 18 H 0.161898 19 H 0.161330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.189921 2 O -0.624231 3 O -0.628796 4 C 0.268028 5 C -0.008094 6 C 0.099460 7 C -0.178327 8 C 0.149750 9 C -0.181138 14 C -0.009043 17 C -0.077529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4744 Y= 0.3392 Z= 0.0825 Tot= 2.4989 N-N= 3.477646981947D+02 E-N=-6.237571805110D+02 KE=-3.449006258300D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170716 -0.928075 2 O -1.109351 -1.039702 3 O -1.070060 -0.910451 4 O -1.018437 -1.022797 5 O -0.994996 -1.003379 6 O -0.902398 -0.909149 7 O -0.850868 -0.862410 8 O -0.774930 -0.775816 9 O -0.749826 -0.639456 10 O -0.719562 -0.713578 11 O -0.636361 -0.628323 12 O -0.612127 -0.580055 13 O -0.603503 -0.608386 14 O -0.586171 -0.493893 15 O -0.547622 -0.401904 16 O -0.543857 -0.468406 17 O -0.528233 -0.520684 18 O -0.521164 -0.435053 19 O -0.514944 -0.520525 20 O -0.494122 -0.478161 21 O -0.473574 -0.384969 22 O -0.457192 -0.441334 23 O -0.444283 -0.383797 24 O -0.437597 -0.394209 25 O -0.426611 -0.333322 26 O -0.405894 -0.387204 27 O -0.375561 -0.363641 28 O -0.350525 -0.278947 29 O -0.314151 -0.337405 30 V -0.032878 -0.297157 31 V -0.015000 -0.161584 32 V 0.014991 -0.156458 33 V 0.024350 -0.268594 34 V 0.047544 -0.207626 35 V 0.079099 -0.202521 36 V 0.097068 -0.079947 37 V 0.130773 -0.220404 38 V 0.134642 -0.223521 39 V 0.148238 -0.239213 40 V 0.163227 -0.183412 41 V 0.169315 -0.213333 42 V 0.184606 -0.243111 43 V 0.193199 -0.210266 44 V 0.202714 -0.185512 45 V 0.207490 -0.241331 46 V 0.209033 -0.240913 47 V 0.211122 -0.227789 48 V 0.215961 -0.239440 49 V 0.219389 -0.240667 50 V 0.221907 -0.234884 51 V 0.226215 -0.247091 52 V 0.233671 -0.249053 53 V 0.269970 -0.070496 54 V 0.280098 -0.125984 55 V 0.285788 -0.105894 56 V 0.291392 -0.109248 57 V 0.322457 -0.042687 Total kinetic energy from orbitals=-3.449006258300D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.255 15.582 98.087 20.913 3.371 65.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001802 0.000005821 -0.000007375 2 8 -0.000018277 -0.000025097 0.000010375 3 8 0.000000608 -0.000000289 0.000000037 4 6 0.000012248 0.000014110 -0.000012255 5 6 -0.000020251 -0.000005142 -0.000022729 6 6 0.000020766 0.000000710 0.000005859 7 6 -0.000005415 0.000016744 0.000014912 8 6 0.000002761 -0.000013382 -0.000002322 9 6 0.000006460 0.000008314 0.000007174 10 1 0.000004545 0.000001244 -0.000001705 11 1 -0.000003083 0.000002989 0.000006105 12 1 -0.000000340 -0.000000688 -0.000000959 13 1 -0.000001299 0.000000420 -0.000000534 14 6 0.000001115 0.000003495 0.000005402 15 1 0.000000185 -0.000000177 -0.000000013 16 1 0.000001695 -0.000000482 0.000000595 17 6 -0.000001462 -0.000006987 -0.000003597 18 1 0.000001343 -0.000001353 0.000000967 19 1 0.000000203 -0.000000250 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025097 RMS 0.000008551 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 16 0 1.341482 0.376810 -0.765292 2 8 0 0.586405 -0.844637 -1.135932 3 8 0 2.706196 0.486603 -0.348016 4 6 0 -0.713192 -1.542315 0.051691 5 6 0 -1.611289 -0.372393 -0.163691 6 6 0 -1.103336 0.917507 0.376598 7 6 0 0.163725 0.824163 1.131861 8 6 0 0.519895 -0.377080 1.746863 9 6 0 0.073038 -1.592846 1.206307 10 1 0 -0.921806 -2.445888 -0.524985 11 1 0 0.576920 1.763181 1.505278 12 1 0 1.244217 -0.381386 2.564089 13 1 0 0.450381 -2.537796 1.583507 14 6 0 -2.782907 -0.512803 -0.797508 15 1 0 -3.137221 -1.453475 -1.194784 16 1 0 -3.473554 0.303049 -0.961644 17 6 0 -1.729396 2.089655 0.195074 18 1 0 -2.652749 2.196604 -0.353201 19 1 0 -1.366866 3.024686 0.593883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.483054 0.000000 3 O 1.431300 2.624219 0.000000 4 C 2.927830 1.893715 3.996059 0.000000 5 C 3.105171 2.449107 4.405965 1.490532 0.000000 6 C 2.751981 2.871954 3.901702 2.511673 1.487874 7 C 2.277373 2.847181 2.961106 2.745172 2.502174 8 C 2.748505 2.921222 3.148711 2.398309 2.862199 9 C 3.061976 2.511861 3.697776 1.397802 2.490654 10 H 3.625996 2.282973 4.668321 1.092025 2.214792 11 H 2.768045 3.711711 3.098092 3.834529 3.483445 12 H 3.416007 3.786486 3.372113 3.389890 3.949023 13 H 3.847837 3.206343 4.238688 2.165951 3.462969 14 C 4.219364 3.402485 5.597420 2.462672 1.339450 15 H 4.857282 3.773532 6.215018 2.727180 2.135500 16 H 4.819603 4.222657 6.212854 3.471573 2.135646 17 C 3.645056 3.967944 4.747547 3.774180 2.490851 18 H 4.408554 4.511533 5.625160 4.231470 2.778542 19 H 4.024146 4.666817 4.890692 4.645295 3.489098 6 7 8 9 10 6 C 0.000000 7 C 1.478032 0.000000 8 C 2.487661 1.395733 0.000000 9 C 2.893811 2.419855 1.403555 0.000000 10 H 3.486866 3.823186 3.394077 2.171352 0.000000 11 H 2.193705 1.091753 2.154607 3.406787 4.907587 12 H 3.461682 2.161501 1.092026 2.163993 4.300721 13 H 3.976152 3.404251 2.167997 1.085172 2.517356 14 C 2.499054 3.767304 4.171420 3.652149 2.697181 15 H 3.496782 4.636503 4.815227 4.011288 2.518250 16 H 2.790410 4.228962 4.873009 4.568670 3.776075 17 C 1.341206 2.462305 3.681323 4.222816 4.662814 18 H 2.137610 3.467208 4.593451 4.921576 4.957661 19 H 2.134681 2.733940 4.057245 4.875447 5.601529 11 12 13 14 15 11 H 0.000000 12 H 2.483049 0.000000 13 H 4.303549 2.498364 0.000000 14 C 4.665979 5.247412 4.497108 0.000000 15 H 5.606430 5.871585 4.665356 1.080847 0.000000 16 H 4.962261 5.929301 5.472244 1.081457 1.803566 17 C 2.672511 4.534385 5.300234 2.977900 4.058010 18 H 3.751341 5.508444 5.982875 2.748678 3.777042 19 H 2.490048 4.722371 5.934892 4.056472 5.136868 16 17 18 19 16 H 0.000000 17 C 2.751735 0.000000 18 H 2.151621 1.079177 0.000000 19 H 3.776918 1.079241 1.798940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651911 0.9463246 0.8608974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1017668729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= 4.145137 -0.199378 -1.456888 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603880397563E-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=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.92D-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=7.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001919737 0.001758481 0.003115906 2 8 -0.004109816 -0.002999703 0.003432090 3 8 -0.000207696 -0.000491439 0.000274381 4 6 0.003642804 0.002023681 -0.004355423 5 6 -0.000065720 0.000192398 -0.000309552 6 6 0.000066886 0.000189792 -0.000069073 7 6 0.001955267 0.000181949 -0.003520779 8 6 0.000077589 -0.001373360 0.000055854 9 6 0.001001569 0.000642266 0.000838238 10 1 0.000143901 0.000024674 -0.000136593 11 1 0.000054286 -0.000040973 -0.000068161 12 1 -0.000230054 0.000058481 0.000106021 13 1 -0.000273859 0.000022770 0.000086999 14 6 -0.000003525 -0.000186498 0.000235778 15 1 0.000027613 -0.000006762 -0.000015893 16 1 -0.000042540 -0.000052987 0.000098492 17 6 -0.000091326 0.000048098 0.000174600 18 1 -0.000032608 0.000000138 0.000060025 19 1 0.000006966 0.000008994 -0.000002909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004355423 RMS 0.001399556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005730 at pt 43 Maximum DWI gradient std dev = 0.037663614 at pt 39 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.30315 # 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 16 0 1.337597 0.379617 -0.759814 2 8 0 0.571753 -0.854897 -1.123035 3 8 0 2.705680 0.484859 -0.346910 4 6 0 -0.694665 -1.532643 0.031539 5 6 0 -1.611333 -0.371106 -0.164970 6 6 0 -1.103208 0.918288 0.376379 7 6 0 0.173600 0.823797 1.115138 8 6 0 0.519996 -0.382393 1.746768 9 6 0 0.077060 -1.589815 1.209093 10 1 0 -0.910890 -2.442283 -0.534146 11 1 0 0.580591 1.760741 1.500569 12 1 0 1.233406 -0.378160 2.573335 13 1 0 0.435956 -2.539873 1.590237 14 6 0 -2.783236 -0.513713 -0.796576 15 1 0 -3.135828 -1.454020 -1.196278 16 1 0 -3.476818 0.300903 -0.956007 17 6 0 -1.729930 2.089983 0.195804 18 1 0 -2.654677 2.196713 -0.349912 19 1 0 -1.366421 3.025129 0.593366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.497488 0.000000 3 O 1.432904 2.636467 0.000000 4 C 2.900529 1.842877 3.971886 0.000000 5 C 3.100583 2.432654 4.404813 1.492670 0.000000 6 C 2.745656 2.863201 3.901106 2.508562 1.487880 7 C 2.251139 2.825943 2.943448 2.735119 2.500492 8 C 2.744464 2.908901 3.148464 2.395931 2.863116 9 C 3.056830 2.494723 3.692568 1.409064 2.494789 10 H 3.615210 2.250514 4.656479 1.092794 2.217360 11 H 2.754976 3.704718 3.091449 3.825010 3.481856 12 H 3.419790 3.785262 3.382340 3.392788 3.948532 13 H 3.854752 3.196784 4.248904 2.173098 3.460592 14 C 4.216711 3.388057 5.597101 2.467006 1.338887 15 H 4.854303 3.756390 6.213203 2.733677 2.135505 16 H 4.819054 4.213632 6.215152 3.475271 2.134799 17 C 3.639819 3.963508 4.748220 3.771230 2.490218 18 H 4.405464 4.507759 5.627067 4.230278 2.777853 19 H 4.017654 4.664456 4.890715 4.641141 3.488477 6 7 8 9 10 6 C 0.000000 7 C 1.478152 0.000000 8 C 2.490888 1.404934 0.000000 9 C 2.894309 2.417368 1.393971 0.000000 10 H 3.487045 3.816220 3.390154 2.177528 0.000000 11 H 2.192876 1.091816 2.158080 3.400695 4.902039 12 H 3.459357 2.166615 1.091872 2.160186 4.302911 13 H 3.975091 3.407172 2.164782 1.084752 2.517245 14 C 2.499789 3.766492 4.170992 3.655406 2.700728 15 H 3.497519 4.635020 4.814037 4.015830 2.522981 16 H 2.791136 4.229493 4.873028 4.570833 3.779818 17 C 1.340992 2.464109 3.685146 4.222900 4.663164 18 H 2.137506 3.468491 4.596347 4.922467 4.959337 19 H 2.134279 2.736746 4.062033 4.874471 5.601017 11 12 13 14 15 11 H 0.000000 12 H 2.480300 0.000000 13 H 4.303979 2.505077 0.000000 14 C 4.665334 5.244814 4.490590 0.000000 15 H 5.605304 5.870064 4.658475 1.080861 0.000000 16 H 4.962706 5.924828 5.464720 1.081699 1.803818 17 C 2.673821 4.530534 5.298214 2.978843 4.058867 18 H 3.752507 5.503865 5.979251 2.749990 3.778319 19 H 2.492499 4.718236 5.933933 4.057426 5.137743 16 17 18 19 16 H 0.000000 17 C 2.753015 0.000000 18 H 2.153453 1.079053 0.000000 19 H 3.778325 1.079209 1.798791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704910 0.9498983 0.8624954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3866399555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000149 0.000001 0.000106 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467815592373E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-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 16 -0.004506835 0.003894862 0.006870544 2 8 -0.009213321 -0.006738047 0.007710663 3 8 -0.000342228 -0.001070935 0.000697801 4 6 0.008489349 0.004537431 -0.009530045 5 6 -0.000099340 0.000514042 -0.000553145 6 6 0.000003128 0.000369548 -0.000111791 7 6 0.004556210 0.000005015 -0.007842948 8 6 0.000182329 -0.002530758 0.000172911 9 6 0.001949929 0.001228918 0.001449562 10 1 0.000370068 0.000124697 -0.000307990 11 1 0.000142175 -0.000107837 -0.000186676 12 1 -0.000488690 0.000137338 0.000313488 13 1 -0.000607745 -0.000017780 0.000233791 14 6 -0.000104470 -0.000401639 0.000456270 15 1 0.000059557 -0.000014987 -0.000051065 16 1 -0.000115624 -0.000097090 0.000212887 17 6 -0.000213905 0.000140665 0.000361073 18 1 -0.000080454 0.000003184 0.000124392 19 1 0.000019870 0.000023371 -0.000019722 ------------------------------------------------------------------- Cartesian Forces: Max 0.009530045 RMS 0.003124063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004623 at pt 69 Maximum DWI gradient std dev = 0.012278548 at pt 67 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.60628 # 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 16 0 1.333950 0.382793 -0.754367 2 8 0 0.556963 -0.865854 -1.110826 3 8 0 2.705299 0.483181 -0.345708 4 6 0 -0.676302 -1.522895 0.011315 5 6 0 -1.611582 -0.369939 -0.165992 6 6 0 -1.103264 0.919003 0.376246 7 6 0 0.183403 0.823543 1.098410 8 6 0 0.520239 -0.387724 1.747019 9 6 0 0.081119 -1.586981 1.212058 10 1 0 -0.901598 -2.439114 -0.541910 11 1 0 0.584072 1.758285 1.496045 12 1 0 1.221993 -0.374626 2.583016 13 1 0 0.420829 -2.542016 1.597039 14 6 0 -2.783560 -0.514557 -0.795674 15 1 0 -3.134456 -1.454512 -1.197707 16 1 0 -3.479904 0.298811 -0.950824 17 6 0 -1.730418 2.090313 0.196525 18 1 0 -2.656540 2.196839 -0.346775 19 1 0 -1.365894 3.025618 0.592749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.513239 0.000000 3 O 1.434461 2.649651 0.000000 4 C 2.873852 1.792162 3.948041 0.000000 5 C 3.096602 2.416863 4.404041 1.495157 0.000000 6 C 2.739674 2.855424 3.900809 2.505661 1.487878 7 C 2.225039 2.806124 2.925967 2.725185 2.499016 8 C 2.740940 2.897798 3.148407 2.394367 2.864365 9 C 3.052281 2.478354 3.687618 1.421118 2.499089 10 H 3.606379 2.219507 4.646290 1.093743 2.219657 11 H 2.742016 3.699002 3.085053 3.815640 3.480316 12 H 3.424083 3.785239 3.393148 3.396423 3.947938 13 H 3.862306 3.187568 4.259681 2.181015 3.457875 14 C 4.214360 3.373695 5.596921 2.471540 1.338262 15 H 4.851690 3.739070 6.211546 2.740243 2.135388 16 H 4.818593 4.204562 6.217467 3.479153 2.133967 17 C 3.634579 3.959822 4.748944 3.768386 2.489654 18 H 4.402374 4.504493 5.629027 4.229183 2.777223 19 H 4.011035 4.662949 4.890736 4.637087 3.487959 6 7 8 9 10 6 C 0.000000 7 C 1.478561 0.000000 8 C 2.494457 1.414680 0.000000 9 C 2.895047 2.415367 1.384640 0.000000 10 H 3.487210 3.809567 3.386594 2.183636 0.000000 11 H 2.192133 1.091968 2.161577 3.394763 4.896799 12 H 3.456896 2.172172 1.091568 2.156600 4.305452 13 H 3.973896 3.410570 2.161793 1.084300 2.516845 14 C 2.500377 3.765758 4.170906 3.658888 2.703719 15 H 3.498092 4.633560 4.813133 4.020502 2.526889 16 H 2.791804 4.230191 4.873482 4.573309 3.783003 17 C 1.340742 2.465930 3.689194 4.223205 4.663468 18 H 2.137356 3.469838 4.599550 4.923619 4.960842 19 H 2.133934 2.739553 4.067031 4.873752 5.600564 11 12 13 14 15 11 H 0.000000 12 H 2.477450 0.000000 13 H 4.304583 2.512288 0.000000 14 C 4.664625 5.242097 4.483724 0.000000 15 H 5.604090 5.868447 4.651165 1.080868 0.000000 16 H 4.963178 5.920251 5.456888 1.081913 1.804003 17 C 2.675043 4.526366 5.296015 2.979751 4.059679 18 H 3.753648 5.499011 5.975396 2.751238 3.779531 19 H 2.494883 4.713808 5.932919 4.058366 5.138591 16 17 18 19 16 H 0.000000 17 C 2.754377 0.000000 18 H 2.155299 1.078992 0.000000 19 H 3.779832 1.079198 1.798707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753162 0.9532538 0.8639236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6497689637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000043 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222479350725E-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=4.93D-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=8.56D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007043075 0.006676224 0.010817482 2 8 -0.014622014 -0.011175019 0.011731961 3 8 -0.000381023 -0.001672446 0.001221539 4 6 0.013607595 0.007249420 -0.014923860 5 6 -0.000247462 0.000802650 -0.000720136 6 6 -0.000106472 0.000520640 -0.000126476 7 6 0.007313461 -0.000201048 -0.012369800 8 6 0.000347933 -0.003658101 0.000421458 9 6 0.002891855 0.001756919 0.002073720 10 1 0.000534292 0.000201233 -0.000428506 11 1 0.000224658 -0.000165688 -0.000290957 12 1 -0.000787149 0.000236463 0.000562150 13 1 -0.000998451 -0.000071066 0.000394153 14 6 -0.000230859 -0.000601333 0.000689027 15 1 0.000091639 -0.000022314 -0.000084954 16 1 -0.000183295 -0.000146026 0.000319118 17 6 -0.000322717 0.000226779 0.000562381 18 1 -0.000126073 0.000003720 0.000193541 19 1 0.000037156 0.000038991 -0.000041840 ------------------------------------------------------------------- Cartesian Forces: Max 0.014923860 RMS 0.004945847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002571 at pt 17 Maximum DWI gradient std dev = 0.006566481 at pt 12 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.90944 # 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 16 0 1.330381 0.386299 -0.748889 2 8 0 0.542185 -0.877396 -1.099189 3 8 0 2.704981 0.481479 -0.344415 4 6 0 -0.657931 -1.513076 -0.008807 5 6 0 -1.611945 -0.368851 -0.166875 6 6 0 -1.103425 0.919658 0.376099 7 6 0 0.193303 0.823238 1.081685 8 6 0 0.520625 -0.392739 1.747561 9 6 0 0.085015 -1.584437 1.214896 10 1 0 -0.893467 -2.436115 -0.548606 11 1 0 0.587680 1.755822 1.491365 12 1 0 1.209829 -0.370745 2.593180 13 1 0 0.404823 -2.544187 1.603872 14 6 0 -2.783902 -0.515369 -0.794750 15 1 0 -3.133031 -1.454969 -1.199124 16 1 0 -3.482968 0.296646 -0.945806 17 6 0 -1.730850 2.090632 0.197287 18 1 0 -2.658458 2.196891 -0.343559 19 1 0 -1.365258 3.026179 0.591985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.529996 0.000000 3 O 1.436031 2.663440 0.000000 4 C 2.847584 1.741637 3.924292 0.000000 5 C 3.092940 2.401688 4.403457 1.498125 0.000000 6 C 2.733767 2.848493 3.900654 2.502961 1.487841 7 C 2.198832 2.787487 2.908451 2.715168 2.497780 8 C 2.737676 2.887791 3.148338 2.393528 2.865919 9 C 3.048145 2.462499 3.682891 1.433357 2.503321 10 H 3.598838 2.189485 4.637120 1.094925 2.221600 11 H 2.728724 3.694167 3.078474 3.806279 3.478843 12 H 3.428858 3.786294 3.404589 3.400556 3.947190 13 H 3.870387 3.178616 4.270973 2.189377 3.454705 14 C 4.212177 3.359554 5.596816 2.476465 1.337601 15 H 4.849230 3.721665 6.209891 2.747062 2.135156 16 H 4.818210 4.195683 6.219851 3.483374 2.133154 17 C 3.629206 3.956858 4.749675 3.765679 2.489138 18 H 4.399246 4.501814 5.631085 4.228241 2.776588 19 H 4.004170 4.662221 4.890725 4.633152 3.487542 6 7 8 9 10 6 C 0.000000 7 C 1.479410 0.000000 8 C 2.498166 1.424476 0.000000 9 C 2.895939 2.413788 1.376093 0.000000 10 H 3.487173 3.802934 3.383404 2.189229 0.000000 11 H 2.191534 1.092283 2.164820 3.389164 4.891586 12 H 3.454233 2.177965 1.091126 2.153583 4.308181 13 H 3.972463 3.414231 2.159348 1.083836 2.516029 14 C 2.500839 3.765187 4.171125 3.662277 2.706215 15 H 3.498497 4.632151 4.812534 4.024932 2.530112 16 H 2.792455 4.231193 4.874242 4.575763 3.785665 17 C 1.340453 2.467957 3.693186 4.223627 4.663582 18 H 2.137138 3.471424 4.602774 4.924821 4.962054 19 H 2.133680 2.742602 4.071966 4.873303 5.600016 11 12 13 14 15 11 H 0.000000 12 H 2.474540 0.000000 13 H 4.305365 2.520043 0.000000 14 C 4.663925 5.239167 4.476322 0.000000 15 H 5.602820 5.866646 4.643231 1.080860 0.000000 16 H 4.963786 5.915418 5.448496 1.082071 1.804101 17 C 2.676251 4.521755 5.293499 2.980653 4.060463 18 H 3.754850 5.493707 5.971097 2.752392 3.780647 19 H 2.497330 4.709027 5.931785 4.059328 5.139434 16 17 18 19 16 H 0.000000 17 C 2.755896 0.000000 18 H 2.157186 1.079009 0.000000 19 H 3.781514 1.079209 1.798701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5798022 0.9564686 0.8652310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8996824305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127490653887E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.009328224 0.009624474 0.014472158 2 8 -0.019152027 -0.015410619 0.014775278 3 8 -0.000439587 -0.002294599 0.001740440 4 6 0.018023830 0.009596360 -0.019448364 5 6 -0.000372556 0.001018623 -0.000837530 6 6 -0.000205573 0.000623314 -0.000211296 7 6 0.009855263 -0.000447898 -0.016372604 8 6 0.000557032 -0.004368426 0.000758196 9 6 0.003560808 0.002040188 0.002450686 10 1 0.000629902 0.000262554 -0.000494731 11 1 0.000320529 -0.000215668 -0.000414830 12 1 -0.001088846 0.000343429 0.000804121 13 1 -0.001388503 -0.000113706 0.000529141 14 6 -0.000350695 -0.000787977 0.000942222 15 1 0.000126735 -0.000030304 -0.000115257 16 1 -0.000249466 -0.000198484 0.000418653 17 6 -0.000384850 0.000304259 0.000799604 18 1 -0.000172983 -0.000001335 0.000273721 19 1 0.000059211 0.000055815 -0.000069605 ------------------------------------------------------------------- Cartesian Forces: Max 0.019448364 RMS 0.006534734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006734 at pt 27 Maximum DWI gradient std dev = 0.005460105 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21261 # 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 16 0 1.326750 0.390145 -0.743270 2 8 0 0.527603 -0.889434 -1.088108 3 8 0 2.704647 0.479655 -0.343029 4 6 0 -0.639535 -1.503253 -0.028645 5 6 0 -1.612323 -0.367819 -0.167697 6 6 0 -1.103619 0.920266 0.375842 7 6 0 0.203492 0.822757 1.064821 8 6 0 0.521132 -0.397229 1.748320 9 6 0 0.088617 -1.582227 1.217401 10 1 0 -0.886227 -2.433127 -0.554470 11 1 0 0.591798 1.753338 1.486027 12 1 0 1.196717 -0.366427 2.603869 13 1 0 0.387751 -2.546328 1.610687 14 6 0 -2.784268 -0.516195 -0.793745 15 1 0 -3.131458 -1.455430 -1.200571 16 1 0 -3.486161 0.294272 -0.940662 17 6 0 -1.731225 2.090949 0.198152 18 1 0 -2.660561 2.196833 -0.339982 19 1 0 -1.364465 3.026835 0.591039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.547538 0.000000 3 O 1.437639 2.677512 0.000000 4 C 2.821688 1.691580 3.900553 0.000000 5 C 3.089327 2.387157 4.402861 1.501620 0.000000 6 C 2.727661 2.842367 3.900488 2.500485 1.487742 7 C 2.172109 2.769793 2.890595 2.704937 2.496749 8 C 2.734410 2.878824 3.148079 2.393333 2.867685 9 C 3.044249 2.447047 3.678303 1.445362 2.507285 10 H 3.592183 2.160248 4.628540 1.096364 2.223130 11 H 2.714445 3.689788 3.071131 3.796813 3.477392 12 H 3.434042 3.788396 3.416711 3.405044 3.946174 13 H 3.878880 3.169913 4.282708 2.197892 3.450920 14 C 4.210044 3.345810 5.596700 2.481842 1.336939 15 H 4.846740 3.704285 6.208064 2.754157 2.134830 16 H 4.817912 4.187267 6.222350 3.488002 2.132396 17 C 3.623565 3.954675 4.750379 3.763179 2.488679 18 H 4.396068 4.499903 5.633309 4.227542 2.775955 19 H 3.996893 4.662255 4.890632 4.629387 3.487232 6 7 8 9 10 6 C 0.000000 7 C 1.480791 0.000000 8 C 2.501860 1.434026 0.000000 9 C 2.896915 2.412556 1.368636 0.000000 10 H 3.486830 3.796100 3.380589 2.194055 0.000000 11 H 2.191109 1.092783 2.167654 3.383983 4.886171 12 H 3.451265 2.183878 1.090563 2.151360 4.311034 13 H 3.970680 3.417991 2.157629 1.083350 2.514704 14 C 2.501186 3.764807 4.171560 3.665324 2.708217 15 H 3.498734 4.630770 4.812189 4.028840 2.532667 16 H 2.793127 4.232589 4.875161 4.577939 3.787811 17 C 1.340135 2.470335 3.696912 4.224087 4.663446 18 H 2.136842 3.473379 4.605793 4.925923 4.962942 19 H 2.133538 2.746073 4.076639 4.873112 5.599294 11 12 13 14 15 11 H 0.000000 12 H 2.471619 0.000000 13 H 4.306310 2.528401 0.000000 14 C 4.663256 5.235881 4.468158 0.000000 15 H 5.601485 5.864537 4.634443 1.080838 0.000000 16 H 4.964619 5.910125 5.439264 1.082172 1.804114 17 C 2.677506 4.516527 5.290525 2.981604 4.061267 18 H 3.756173 5.487728 5.966146 2.753493 3.781717 19 H 2.499952 4.703760 5.930438 4.060361 5.140315 16 17 18 19 16 H 0.000000 17 C 2.757671 0.000000 18 H 2.159206 1.079104 0.000000 19 H 3.783465 1.079239 1.798770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840689 0.9596193 0.8664538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1432266348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558569575145E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-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=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011264792 0.012267732 0.017437531 2 8 -0.021771382 -0.018588701 0.016282564 3 8 -0.000589190 -0.002933045 0.002176443 4 6 0.020915605 0.011094486 -0.022165018 5 6 -0.000387632 0.001145525 -0.000932998 6 6 -0.000219267 0.000672040 -0.000410854 7 6 0.011898101 -0.000787243 -0.019327991 8 6 0.000743320 -0.004449922 0.001054212 9 6 0.003775815 0.002047037 0.002416421 10 1 0.000658107 0.000306412 -0.000509708 11 1 0.000436481 -0.000250992 -0.000566904 12 1 -0.001358323 0.000445335 0.000997445 13 1 -0.001723001 -0.000132659 0.000615363 14 6 -0.000444408 -0.000966206 0.001214789 15 1 0.000164324 -0.000039831 -0.000140016 16 1 -0.000311819 -0.000253232 0.000512489 17 6 -0.000386632 0.000364016 0.001077930 18 1 -0.000221252 -0.000012974 0.000369079 19 1 0.000085946 0.000072223 -0.000100777 ------------------------------------------------------------------- Cartesian Forces: Max 0.022165018 RMS 0.007618819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009397 at pt 28 Maximum DWI gradient std dev = 0.004706346 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51578 # 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 16 0 1.322911 0.394386 -0.737375 2 8 0 0.513481 -0.901893 -1.077670 3 8 0 2.704208 0.477592 -0.341534 4 6 0 -0.621232 -1.493539 -0.047993 5 6 0 -1.612624 -0.366820 -0.168521 6 6 0 -1.103755 0.920839 0.375383 7 6 0 0.214187 0.821998 1.047565 8 6 0 0.521722 -0.401089 1.749207 9 6 0 0.091845 -1.580323 1.219461 10 1 0 -0.879721 -2.430090 -0.559666 11 1 0 0.596798 1.750811 1.479531 12 1 0 1.182382 -0.361552 2.615146 13 1 0 0.369361 -2.548362 1.617484 14 6 0 -2.784658 -0.517091 -0.792594 15 1 0 -3.129646 -1.455946 -1.202086 16 1 0 -3.489637 0.291553 -0.935090 17 6 0 -1.731534 2.091272 0.199191 18 1 0 -2.662983 2.196630 -0.335714 19 1 0 -1.363448 3.027604 0.589874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.565668 0.000000 3 O 1.439304 2.691498 0.000000 4 C 2.796283 1.642514 3.876864 0.000000 5 C 3.085513 2.373431 4.402045 1.505616 0.000000 6 C 2.721046 2.837106 3.900131 2.498259 1.487564 7 C 2.144325 2.752817 2.872006 2.694417 2.495875 8 C 2.730893 2.870907 3.147463 2.393683 2.869545 9 C 3.040429 2.432048 3.673712 1.456863 2.510836 10 H 3.586201 2.131837 4.620254 1.098069 2.224236 11 H 2.698481 3.685520 3.062441 3.787180 3.475914 12 H 3.439562 3.791608 3.429588 3.409799 3.944729 13 H 3.887722 3.161564 4.294841 2.206295 3.446331 14 C 4.207845 3.332725 5.596472 2.487628 1.336306 15 H 4.844063 3.687116 6.205882 2.761428 2.134434 16 H 4.817705 4.179665 6.225001 3.493028 2.131728 17 C 3.617487 3.953416 4.751016 3.760949 2.488286 18 H 4.392808 4.499030 5.635767 4.227160 2.775335 19 H 3.988978 4.663100 4.890389 4.625850 3.487028 6 7 8 9 10 6 C 0.000000 7 C 1.482757 0.000000 8 C 2.505407 1.443199 0.000000 9 C 2.897885 2.411568 1.362357 0.000000 10 H 3.486149 3.788918 3.378133 2.198030 0.000000 11 H 2.190862 1.093471 2.170032 3.379211 4.880406 12 H 3.447824 2.189864 1.089902 2.150026 4.313995 13 H 3.968405 3.421726 2.156698 1.082837 2.512802 14 C 2.501449 3.764627 4.172093 3.667846 2.709724 15 H 3.498821 4.629382 4.812000 4.032042 2.534526 16 H 2.793882 4.234455 4.876086 4.579631 3.789452 17 C 1.339799 2.473181 3.700214 4.224485 4.663064 18 H 2.136467 3.475799 4.608404 4.926766 4.963539 19 H 2.133519 2.750111 4.080914 4.873114 5.598380 11 12 13 14 15 11 H 0.000000 12 H 2.468726 0.000000 13 H 4.307394 2.537415 0.000000 14 C 4.662636 5.232045 4.458965 0.000000 15 H 5.600066 5.861957 4.624542 1.080809 0.000000 16 H 4.965761 5.904108 5.428869 1.082223 1.804060 17 C 2.678864 4.510443 5.286919 2.982660 4.062148 18 H 3.757664 5.480758 5.960289 2.754601 3.782815 19 H 2.502849 4.697803 5.928744 4.061517 5.141283 16 17 18 19 16 H 0.000000 17 C 2.759802 0.000000 18 H 2.161465 1.079268 0.000000 19 H 3.785786 1.079277 1.798894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5882222 0.9627783 0.8676229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3856163404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103413460167E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-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=3.07D-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 16 -0.012765803 0.014330903 0.019469561 2 8 -0.021852948 -0.020156760 0.015925166 3 8 -0.000862490 -0.003579097 0.002490670 4 6 0.021699944 0.011417904 -0.022568044 5 6 -0.000261742 0.001184217 -0.001013900 6 6 -0.000087431 0.000673028 -0.000722764 7 6 0.013263019 -0.001207054 -0.021011251 8 6 0.000837996 -0.003946422 0.001191925 9 6 0.003517176 0.001863100 0.002014833 10 1 0.000620794 0.000323502 -0.000477015 11 1 0.000565591 -0.000267899 -0.000737704 12 1 -0.001568648 0.000531878 0.001112132 13 1 -0.001960726 -0.000120331 0.000646334 14 6 -0.000501390 -0.001140193 0.001497571 15 1 0.000200734 -0.000051510 -0.000155997 16 1 -0.000365454 -0.000306758 0.000598056 17 6 -0.000326522 0.000395538 0.001391921 18 1 -0.000268624 -0.000029704 0.000479477 19 1 0.000116523 0.000085658 -0.000130971 ------------------------------------------------------------------- Cartesian Forces: Max 0.022568044 RMS 0.008048110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010600 at pt 19 Maximum DWI gradient std dev = 0.004268317 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.81893 # 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 16 0 1.318695 0.399154 -0.731034 2 8 0 0.500229 -0.914711 -1.068114 3 8 0 2.703559 0.475130 -0.339887 4 6 0 -0.603321 -1.484137 -0.066572 5 6 0 -1.612763 -0.365834 -0.169403 6 6 0 -1.103711 0.921397 0.374619 7 6 0 0.225662 0.820868 1.029533 8 6 0 0.522338 -0.404282 1.750117 9 6 0 0.094637 -1.578647 1.221044 10 1 0 -0.873941 -2.427055 -0.564255 11 1 0 0.603090 1.748214 1.471333 12 1 0 1.166418 -0.355938 2.627099 13 1 0 0.349302 -2.550178 1.624349 14 6 0 -2.785076 -0.518126 -0.791209 15 1 0 -3.127501 -1.456582 -1.203684 16 1 0 -3.493559 0.288326 -0.928758 17 6 0 -1.731763 2.091600 0.200504 18 1 0 -2.665883 2.196245 -0.330313 19 1 0 -1.362104 3.028498 0.588444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.584219 0.000000 3 O 1.441047 2.704928 0.000000 4 C 2.771721 1.595354 3.853425 0.000000 5 C 3.081246 2.360865 4.400786 1.510016 0.000000 6 C 2.713531 2.832913 3.899356 2.496324 1.487299 7 C 2.114747 2.736375 2.852160 2.683600 2.495098 8 C 2.726866 2.864167 3.146300 2.394484 2.871357 9 C 3.036548 2.417760 3.668921 1.467662 2.513856 10 H 3.580910 2.104614 4.612106 1.100008 2.224949 11 H 2.680013 3.681106 3.051759 3.777389 3.474366 12 H 3.445346 3.796135 3.443325 3.414772 3.942635 13 H 3.896936 3.153869 4.307348 2.214305 3.440727 14 C 4.205468 3.320721 5.596013 2.493659 1.335722 15 H 4.841055 3.670480 6.203138 2.768622 2.133987 16 H 4.817589 4.173375 6.227836 3.498352 2.131183 17 C 3.610738 3.953364 4.751534 3.759070 2.487966 18 H 4.389416 4.499629 5.638549 4.227166 2.774744 19 H 3.980095 4.664908 4.889898 4.622626 3.486926 6 7 8 9 10 6 C 0.000000 7 C 1.485345 0.000000 8 C 2.508675 1.451982 0.000000 9 C 2.898740 2.410710 1.357196 0.000000 10 H 3.485169 3.781308 3.376022 2.201188 0.000000 11 H 2.190793 1.094353 2.171976 3.374785 4.874229 12 H 3.443651 2.195932 1.089162 2.149586 4.317097 13 H 3.965464 3.425354 2.156532 1.082303 2.510273 14 C 2.501673 3.764645 4.172564 3.669689 2.710711 15 H 3.498793 4.627931 4.811819 4.034400 2.535591 16 H 2.794807 4.236875 4.876834 4.580654 3.790588 17 C 1.339456 2.476602 3.702931 4.224684 4.662505 18 H 2.136012 3.478774 4.610388 4.927168 4.963938 19 H 2.133627 2.754848 4.084677 4.873199 5.597327 11 12 13 14 15 11 H 0.000000 12 H 2.465886 0.000000 13 H 4.308596 2.547131 0.000000 14 C 4.662088 5.227374 4.448424 0.000000 15 H 5.598549 5.858674 4.613229 1.080783 0.000000 16 H 4.967318 5.896998 5.416922 1.082235 1.803964 17 C 2.680384 4.503139 5.282449 2.983896 4.063180 18 H 3.759367 5.472335 5.953198 2.755801 3.784048 19 H 2.506114 4.690837 5.926519 4.062860 5.142401 16 17 18 19 16 H 0.000000 17 C 2.762419 0.000000 18 H 2.164103 1.079489 0.000000 19 H 3.788607 1.079315 1.799054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5923443 0.9660158 0.8687619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6297018206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151210179499E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=1.15D-03 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-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=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-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 16 -0.013723895 0.015711937 0.020405194 2 8 -0.019201437 -0.019885078 0.013627039 3 8 -0.001254121 -0.004219867 0.002678734 4 6 0.020097457 0.010418594 -0.020577858 5 6 -0.000013572 0.001143457 -0.001073949 6 6 0.000222046 0.000638231 -0.001122067 7 6 0.013839550 -0.001637132 -0.021381137 8 6 0.000793489 -0.003036985 0.001100294 9 6 0.002858787 0.001602764 0.001423607 10 1 0.000520948 0.000302355 -0.000400899 11 1 0.000691623 -0.000264419 -0.000903676 12 1 -0.001698540 0.000595223 0.001128941 13 1 -0.002071775 -0.000074048 0.000629446 14 6 -0.000518520 -0.001307728 0.001777908 15 1 0.000230133 -0.000065570 -0.000158049 16 1 -0.000403497 -0.000353975 0.000667902 17 6 -0.000207476 0.000387956 0.001732278 18 1 -0.000310985 -0.000048942 0.000601137 19 1 0.000149784 0.000093226 -0.000154844 ------------------------------------------------------------------- Cartesian Forces: Max 0.021381137 RMS 0.007795620 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= -0.0014157349 Current lowest Hessian eigenvalue = 0.0001625985 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004574814 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 2.12202 # 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 16 0 1.313895 0.404684 -0.724037 2 8 0 0.488534 -0.927823 -1.059916 3 8 0 2.702556 0.472020 -0.338007 4 6 0 -0.586376 -1.475421 -0.083928 5 6 0 -1.612645 -0.364842 -0.170403 6 6 0 -1.103299 0.921959 0.373390 7 6 0 0.238265 0.819274 1.010213 8 6 0 0.522896 -0.406764 1.750905 9 6 0 0.096889 -1.577091 1.222180 10 1 0 -0.869057 -2.424207 -0.568171 11 1 0 0.611189 1.745523 1.460770 12 1 0 1.148279 -0.349308 2.639796 13 1 0 0.327140 -2.551602 1.631496 14 6 0 -2.785530 -0.519395 -0.789453 15 1 0 -3.124921 -1.457440 -1.205331 16 1 0 -3.498118 0.284373 -0.921264 17 6 0 -1.731872 2.091925 0.202254 18 1 0 -2.669486 2.195618 -0.323110 19 1 0 -1.360263 3.029528 0.586703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.603000 0.000000 3 O 1.442890 2.717095 0.000000 4 C 2.748738 1.551724 3.830686 0.000000 5 C 3.076250 2.350134 4.398793 1.514625 0.000000 6 C 2.704578 2.830193 3.897828 2.494751 1.486944 7 C 2.082423 2.720370 2.830373 2.672602 2.494364 8 C 2.722033 2.858916 3.144318 2.395647 2.872928 9 C 3.032539 2.404765 3.663679 1.477533 2.516215 10 H 3.576618 2.079430 4.604077 1.102086 2.225337 11 H 2.658011 3.676368 3.038293 3.767590 3.472722 12 H 3.451275 3.802343 3.457986 3.419917 3.939563 13 H 3.906642 3.147445 4.320166 2.221567 3.433879 14 C 4.202795 3.310507 5.595158 2.499606 1.335205 15 H 4.837585 3.654954 6.199560 2.775262 2.133501 16 H 4.817555 4.169176 6.230871 3.503747 2.130794 17 C 3.602983 3.955015 4.751854 3.757661 2.487728 18 H 4.385830 4.502427 5.641794 4.227656 2.774200 19 H 3.969755 4.667978 4.889011 4.619871 3.486926 6 7 8 9 10 6 C 0.000000 7 C 1.488584 0.000000 8 C 2.511486 1.460413 0.000000 9 C 2.899335 2.409872 1.353033 0.000000 10 H 3.483997 3.773278 3.374274 2.203636 0.000000 11 H 2.190918 1.095450 2.173548 3.370636 4.867686 12 H 3.438360 2.202101 1.088362 2.150002 4.320405 13 H 3.961643 3.428804 2.157061 1.081771 2.507120 14 C 2.501921 3.764860 4.172744 3.670657 2.711115 15 H 3.498693 4.626347 4.811426 4.035738 2.535653 16 H 2.796033 4.239962 4.877162 4.580771 3.791179 17 C 1.339108 2.480702 3.704827 4.224487 4.661914 18 H 2.135476 3.482397 4.611423 4.926873 4.964310 19 H 2.133864 2.760412 4.087756 4.873198 5.596270 11 12 13 14 15 11 H 0.000000 12 H 2.463105 0.000000 13 H 4.309886 2.557545 0.000000 14 C 4.661658 5.221450 4.436167 0.000000 15 H 5.596926 5.854331 4.600163 1.080772 0.000000 16 H 4.969451 5.888268 5.402956 1.082219 1.803852 17 C 2.682125 4.494052 5.276799 2.985410 4.064464 18 H 3.761335 5.461757 5.944438 2.757216 3.785573 19 H 2.509837 4.682361 5.923507 4.064486 5.143761 16 17 18 19 16 H 0.000000 17 C 2.765711 0.000000 18 H 2.167320 1.079758 0.000000 19 H 3.792132 1.079349 1.799230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964831 0.9694037 0.8698872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8749267285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195242926418E-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=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.013990100 0.016378477 0.020062652 2 8 -0.014112599 -0.017851698 0.009660688 3 8 -0.001723628 -0.004835110 0.002756252 4 6 0.016260694 0.008180446 -0.016540727 5 6 0.000310093 0.001028435 -0.001103772 6 6 0.000705800 0.000579702 -0.001576840 7 6 0.013528724 -0.001968664 -0.020429451 8 6 0.000589682 -0.001921134 0.000759476 9 6 0.001894791 0.001348860 0.000856590 10 1 0.000368563 0.000237386 -0.000289266 11 1 0.000790027 -0.000239075 -0.001029211 12 1 -0.001725918 0.000628208 0.001034656 13 1 -0.002032084 0.000004603 0.000580281 14 6 -0.000500040 -0.001456289 0.002040163 15 1 0.000244644 -0.000081940 -0.000138628 16 1 -0.000417329 -0.000388120 0.000709369 17 6 -0.000033289 0.000331669 0.002087194 18 1 -0.000341904 -0.000067649 0.000726650 19 1 0.000183872 0.000091893 -0.000166075 ------------------------------------------------------------------- Cartesian Forces: Max 0.020429451 RMS 0.006959548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009802 at pt 29 Maximum DWI gradient std dev = 0.005447127 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30292 NET REACTION COORDINATE UP TO THIS POINT = 2.42494 # 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 16 0 1.308280 0.411334 -0.716210 2 8 0 0.479554 -0.941064 -1.053881 3 8 0 2.700986 0.467865 -0.335758 4 6 0 -0.571392 -1.468041 -0.099297 5 6 0 -1.612132 -0.363845 -0.171598 6 6 0 -1.102219 0.922551 0.371429 7 6 0 0.252300 0.817144 0.989147 8 6 0 0.523246 -0.408417 1.751339 9 6 0 0.098348 -1.575524 1.222965 10 1 0 -0.865454 -2.421912 -0.571194 11 1 0 0.621666 1.742765 1.447146 12 1 0 1.127462 -0.341296 2.653077 13 1 0 0.302586 -2.552318 1.639299 14 6 0 -2.786034 -0.521036 -0.787113 15 1 0 -3.121837 -1.458686 -1.206832 16 1 0 -3.503497 0.279419 -0.912156 17 6 0 -1.731782 2.092216 0.204709 18 1 0 -2.674097 2.194668 -0.313069 19 1 0 -1.357640 3.030682 0.584645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.621663 0.000000 3 O 1.444842 2.726819 0.000000 4 C 2.728700 1.514405 3.809476 0.000000 5 C 3.070230 2.342382 4.395643 1.519084 0.000000 6 C 2.693476 2.829590 3.895025 2.493650 1.486508 7 C 2.046465 2.704978 2.805964 2.661813 2.493626 8 C 2.716076 2.855675 3.141081 2.397058 2.873937 9 C 3.028521 2.394135 3.657701 1.486095 2.517680 10 H 3.573994 2.057898 4.596274 1.104096 2.225498 11 H 2.631399 3.671277 3.021207 3.758211 3.471021 12 H 3.457057 3.810649 3.473306 3.425087 3.935057 13 H 3.917024 3.143355 4.332976 2.227601 3.425625 14 C 4.199732 3.303279 5.593660 2.504905 1.334771 15 H 4.833593 3.641612 6.194807 2.780556 2.132978 16 H 4.817572 4.168256 6.234048 3.508789 2.130605 17 C 3.593805 3.959147 4.751847 3.756908 2.487601 18 H 4.382024 4.508562 5.645696 4.228772 2.773765 19 H 3.957315 4.672774 4.887496 4.617843 3.487046 6 7 8 9 10 6 C 0.000000 7 C 1.492450 0.000000 8 C 2.513516 1.468451 0.000000 9 C 2.899457 2.408989 1.349761 0.000000 10 H 3.482819 3.765039 3.372952 2.205514 0.000000 11 H 2.191277 1.096800 2.174811 3.366773 4.861045 12 H 3.431429 2.208293 1.087527 2.151189 4.323957 13 H 3.956727 3.431982 2.158137 1.081284 2.503518 14 C 2.502279 3.765275 4.172260 3.670425 2.710825 15 H 3.498579 4.624556 4.810454 4.035735 2.534384 16 H 2.797739 4.243832 4.876678 4.579612 3.791136 17 C 1.338754 2.485505 3.705453 4.223570 4.661534 18 H 2.134859 3.486709 4.610948 4.925465 4.964940 19 H 2.134226 2.766818 4.089782 4.872832 5.595444 11 12 13 14 15 11 H 0.000000 12 H 2.460368 0.000000 13 H 4.311204 2.568421 0.000000 14 C 4.661451 5.213700 4.421895 0.000000 15 H 5.595239 5.848419 4.585103 1.080793 0.000000 16 H 4.972389 5.877241 5.386551 1.082182 1.803748 17 C 2.684117 4.482384 5.269573 2.987348 4.066153 18 H 3.763592 5.448027 5.933487 2.759039 3.787648 19 H 2.514019 4.671658 5.919336 4.066539 5.145503 16 17 18 19 16 H 0.000000 17 C 2.769945 0.000000 18 H 2.171402 1.080069 0.000000 19 H 3.796652 1.079376 1.799408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6006125 0.9730034 0.8710074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1152237595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000379 -0.000001 0.000224 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232575299440E-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=4.14D-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=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.18D-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 16 -0.013371371 0.016259850 0.018187775 2 8 -0.007635055 -0.014527408 0.004907112 3 8 -0.002189895 -0.005387423 0.002744100 4 6 0.011065648 0.005178296 -0.011402050 5 6 0.000654561 0.000832748 -0.001105851 6 6 0.001299707 0.000506090 -0.002040648 7 6 0.012215932 -0.002057025 -0.018110726 8 6 0.000237177 -0.000785644 0.000210919 9 6 0.000725350 0.001142757 0.000492869 10 1 0.000194234 0.000140115 -0.000161951 11 1 0.000825436 -0.000190173 -0.001064349 12 1 -0.001624743 0.000622113 0.000825413 13 1 -0.001827566 0.000106131 0.000516951 14 6 -0.000455713 -0.001561403 0.002263123 15 1 0.000234198 -0.000100003 -0.000088285 16 1 -0.000397127 -0.000400253 0.000706319 17 6 0.000185432 0.000224306 0.002434158 18 1 -0.000350933 -0.000081753 0.000841263 19 1 0.000214730 0.000078677 -0.000156143 ------------------------------------------------------------------- Cartesian Forces: Max 0.018187775 RMS 0.005781942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007799 at pt 33 Maximum DWI gradient std dev = 0.006715798 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30254 NET REACTION COORDINATE UP TO THIS POINT = 2.72748 # 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 16 0 1.301754 0.419447 -0.707720 2 8 0 0.474837 -0.954064 -1.050925 3 8 0 2.698587 0.462100 -0.332963 4 6 0 -0.559608 -1.462862 -0.111730 5 6 0 -1.611018 -0.362914 -0.173110 6 6 0 -1.100061 0.923183 0.368359 7 6 0 0.267545 0.814594 0.966602 8 6 0 0.523127 -0.409006 1.751059 9 6 0 0.098506 -1.573806 1.223601 10 1 0 -0.863540 -2.420669 -0.573063 11 1 0 0.634646 1.740151 1.430402 12 1 0 1.104218 -0.331670 2.666076 13 1 0 0.276143 -2.551803 1.648217 14 6 0 -2.786599 -0.523211 -0.783894 15 1 0 -3.118385 -1.460576 -1.207604 16 1 0 -3.509698 0.273263 -0.901153 17 6 0 -1.731352 2.092414 0.208260 18 1 0 -2.679977 2.193346 -0.298888 19 1 0 -1.353872 3.031863 0.582493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.639547 0.000000 3 O 1.446860 2.732408 0.000000 4 C 2.713477 1.486956 3.790812 0.000000 5 C 3.063028 2.338976 4.390774 1.522864 0.000000 6 C 2.679629 2.831735 3.890266 2.493147 1.486039 7 C 2.007257 2.691010 2.779043 2.652129 2.492884 8 C 2.708909 2.854913 3.136016 2.398522 2.873869 9 C 3.025039 2.387294 3.650784 1.492826 2.517843 10 H 3.573918 2.042189 4.588764 1.105712 2.225543 11 H 2.600164 3.666240 3.000453 3.750160 3.469459 12 H 3.462037 3.820941 3.488025 3.429886 3.928672 13 H 3.928186 3.142868 4.344758 2.231969 3.416115 14 C 4.196313 3.300591 5.591193 2.508832 1.334444 15 H 4.829286 3.632127 6.188606 2.783574 2.132415 16 H 4.817558 4.171964 6.237091 3.512884 2.130670 17 C 3.582955 3.966590 4.751336 3.757041 2.487681 18 H 4.378132 4.519358 5.650427 4.230703 2.773618 19 H 3.942298 4.679726 4.885096 4.616855 3.487344 6 7 8 9 10 6 C 0.000000 7 C 1.496674 0.000000 8 C 2.514224 1.475768 0.000000 9 C 2.898785 2.408128 1.347321 0.000000 10 H 3.481891 3.757240 3.372117 2.206969 0.000000 11 H 2.191935 1.098421 2.175806 3.363409 4.854983 12 H 3.422428 2.214082 1.086695 2.152927 4.327588 13 H 3.950633 3.434720 2.159434 1.080894 2.500032 14 C 2.502829 3.765868 4.170529 3.668462 2.709788 15 H 3.498513 4.622564 4.808335 4.033852 2.531550 16 H 2.800073 4.248425 4.874771 4.576612 3.790391 17 C 1.338379 2.490681 3.704052 4.221429 4.661703 18 H 2.134167 3.491462 4.608079 4.922334 4.966261 19 H 2.134667 2.773592 4.090018 4.871612 5.595162 11 12 13 14 15 11 H 0.000000 12 H 2.457607 0.000000 13 H 4.312404 2.578902 0.000000 14 C 4.661634 5.203599 4.405762 0.000000 15 H 5.593654 5.840394 4.568294 1.080863 0.000000 16 H 4.976294 5.863386 5.367763 1.082124 1.803673 17 C 2.686199 4.467382 5.260442 2.989884 4.068447 18 H 3.765974 5.430180 5.919992 2.761572 3.790661 19 H 2.518268 4.657991 5.913547 4.069185 5.147811 16 17 18 19 16 H 0.000000 17 C 2.775360 0.000000 18 H 2.176667 1.080406 0.000000 19 H 3.802455 1.079401 1.799583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045550 0.9768171 0.8721256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3381944568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262170059993E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=6.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.11D-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=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011716214 0.015208468 0.014598398 2 8 -0.001714791 -0.010842481 0.000971863 3 8 -0.002526289 -0.005809918 0.002649882 4 6 0.006254073 0.002373662 -0.006766351 5 6 0.000969169 0.000556241 -0.001115165 6 6 0.001820823 0.000421963 -0.002418271 7 6 0.009874547 -0.001747223 -0.014471528 8 6 -0.000208641 0.000174172 -0.000400642 9 6 -0.000481946 0.001007813 0.000393860 10 1 0.000059281 0.000045071 -0.000060372 11 1 0.000756141 -0.000119266 -0.000955083 12 1 -0.001379298 0.000567254 0.000533626 13 1 -0.001483996 0.000203025 0.000451581 14 6 -0.000393543 -0.001594657 0.002419073 15 1 0.000189962 -0.000118361 -0.000001838 16 1 -0.000337496 -0.000381134 0.000649255 17 6 0.000408310 0.000087635 0.002720365 18 1 -0.000323150 -0.000084514 0.000915396 19 1 0.000233058 0.000052251 -0.000114050 ------------------------------------------------------------------- Cartesian Forces: Max 0.015208468 RMS 0.004566487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005160 at pt 33 Maximum DWI gradient std dev = 0.007482984 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30208 NET REACTION COORDINATE UP TO THIS POINT = 3.02955 # 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 16 0 1.294598 0.429077 -0.699474 2 8 0 0.475297 -0.966450 -1.051058 3 8 0 2.695155 0.454068 -0.329475 4 6 0 -0.551273 -1.460255 -0.121129 5 6 0 -1.609029 -0.362214 -0.175172 6 6 0 -1.096559 0.923836 0.363844 7 6 0 0.282700 0.812206 0.944332 8 6 0 0.522166 -0.408289 1.749734 9 6 0 0.096688 -1.571760 1.224363 10 1 0 -0.862948 -2.420742 -0.574042 11 1 0 0.648857 1.738186 1.412300 12 1 0 1.080288 -0.320756 2.677132 13 1 0 0.249314 -2.549505 1.658487 14 6 0 -2.787223 -0.526071 -0.779458 15 1 0 -3.115140 -1.463442 -1.206454 16 1 0 -3.516329 0.265992 -0.888358 17 6 0 -1.730440 2.092460 0.213339 18 1 0 -2.687019 2.191824 -0.279680 19 1 0 -1.348732 3.032806 0.581059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.656008 0.000000 3 O 1.448822 2.732457 0.000000 4 C 2.703941 1.470529 3.774564 0.000000 5 C 3.054845 2.340233 4.383620 1.525602 0.000000 6 C 2.663280 2.836523 3.883100 2.493276 1.485628 7 C 1.967949 2.679980 2.751507 2.644768 2.492226 8 C 2.701195 2.856252 3.128682 2.399799 2.872173 9 C 3.023159 2.384803 3.642859 1.497544 2.516182 10 H 3.576619 2.033078 4.580877 1.106709 2.225594 11 H 2.567165 3.662419 2.978268 3.744562 3.468400 12 H 3.465493 3.831753 3.499691 3.433761 3.920431 13 H 3.940120 3.146230 4.353800 2.234824 3.405875 14 C 4.192847 3.303291 5.587452 2.511089 1.334223 15 H 4.825395 3.628000 6.181057 2.784125 2.131810 16 H 4.817395 4.180725 6.239412 3.515698 2.130980 17 C 3.570843 3.977550 4.750249 3.758202 2.488193 18 H 4.374560 4.535412 5.655977 4.233702 2.774184 19 H 3.925094 4.688810 4.881802 4.616991 3.487951 6 7 8 9 10 6 C 0.000000 7 C 1.500594 0.000000 8 C 2.513070 1.481764 0.000000 9 C 2.896953 2.407554 1.345627 0.000000 10 H 3.481437 3.750989 3.371712 2.208151 0.000000 11 H 2.192921 1.100229 2.176526 3.360946 4.850545 12 H 3.411594 2.218636 1.085923 2.154766 4.330847 13 H 3.943549 3.436893 2.160458 1.080621 2.497577 14 C 2.503541 3.766545 4.166861 3.664110 2.708284 15 H 3.498514 4.620581 4.804413 4.029447 2.527595 16 H 2.802866 4.253202 4.870691 4.571085 3.789164 17 C 1.337960 2.495222 3.699795 4.217473 4.662778 18 H 2.133420 3.495823 4.601954 4.916883 4.968868 19 H 2.135071 2.779317 4.087443 4.868790 5.595661 11 12 13 14 15 11 H 0.000000 12 H 2.454623 0.000000 13 H 4.313298 2.587562 0.000000 14 C 4.662328 5.191127 4.388441 0.000000 15 H 5.592492 5.830059 4.550491 1.080980 0.000000 16 H 4.980880 5.846870 5.347290 1.082045 1.803629 17 C 2.687763 4.449054 5.249354 2.993182 4.071565 18 H 3.767845 5.408179 5.904130 2.765280 3.795150 19 H 2.521382 4.641125 5.905658 4.072575 5.150887 16 17 18 19 16 H 0.000000 17 C 2.781928 0.000000 18 H 2.183363 1.080734 0.000000 19 H 3.809583 1.079430 1.799759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079864 0.9807584 0.8732652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5344964078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000443 -0.000006 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284639995880E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.90D-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 16 -0.009134806 0.013145781 0.009656167 2 8 0.001963116 -0.007672410 -0.000861744 3 8 -0.002610222 -0.006016083 0.002441363 4 6 0.003323222 0.000640745 -0.003887071 5 6 0.001209272 0.000258170 -0.001191724 6 6 0.001979805 0.000335935 -0.002548277 7 6 0.006829173 -0.001018527 -0.009994168 8 6 -0.000644052 0.000790337 -0.000820338 9 6 -0.001446942 0.000955749 0.000426760 10 1 0.000018161 -0.000013011 -0.000026318 11 1 0.000569743 -0.000039846 -0.000698076 12 1 -0.001025722 0.000461547 0.000252247 13 1 -0.001095791 0.000257391 0.000377406 14 6 -0.000315455 -0.001550876 0.002480555 15 1 0.000115878 -0.000134888 0.000107719 16 1 -0.000249924 -0.000330625 0.000554034 17 6 0.000539593 -0.000019329 0.002857561 18 1 -0.000249220 -0.000066943 0.000905564 19 1 0.000224171 0.000016883 -0.000031658 ------------------------------------------------------------------- Cartesian Forces: Max 0.013145781 RMS 0.003445195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003181 at pt 33 Maximum DWI gradient std dev = 0.007837142 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30199 NET REACTION COORDINATE UP TO THIS POINT = 3.33154 # 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 16 0 1.287426 0.439956 -0.692967 2 8 0 0.480632 -0.978175 -1.052879 3 8 0 2.690623 0.442927 -0.325233 4 6 0 -0.544822 -1.459553 -0.128880 5 6 0 -1.605812 -0.361883 -0.178287 6 6 0 -1.091989 0.924491 0.357835 7 6 0 0.295788 0.810998 0.924933 8 6 0 0.519937 -0.406177 1.747421 9 6 0 0.092395 -1.569101 1.225392 10 1 0 -0.861989 -2.421820 -0.575377 11 1 0 0.661621 1.737551 1.396163 12 1 0 1.057921 -0.309513 2.685007 13 1 0 0.223111 -2.545193 1.669819 14 6 0 -2.787906 -0.529833 -0.773381 15 1 0 -3.113035 -1.467732 -1.201698 16 1 0 -3.522870 0.257811 -0.873733 17 6 0 -1.729108 2.092411 0.220376 18 1 0 -2.694618 2.190768 -0.255698 19 1 0 -1.342483 3.033107 0.582151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.670793 0.000000 3 O 1.450585 2.726364 0.000000 4 C 2.698789 1.461867 3.758469 0.000000 5 C 3.046091 2.344777 4.373633 1.527422 0.000000 6 C 2.645860 2.843131 3.873840 2.493983 1.485328 7 C 1.933551 2.673396 2.726467 2.640558 2.491752 8 C 2.694527 2.858392 3.119095 2.400796 2.868645 9 C 3.023990 2.385464 3.633660 1.500700 2.512289 10 H 3.581002 2.028485 4.570601 1.107209 2.225824 11 H 2.537686 3.661384 2.959071 3.742022 3.468107 12 H 3.467721 3.840854 3.506198 3.436472 3.911096 13 H 3.953055 3.151975 4.358636 2.236885 3.395187 14 C 4.189904 3.310963 5.582238 2.512207 1.334050 15 H 4.823084 3.629912 6.172621 2.783293 2.131195 16 H 4.817136 4.193779 6.240401 3.517515 2.131379 17 C 3.558691 3.991570 4.748948 3.760447 2.489517 18 H 4.371867 4.556305 5.662208 4.238225 2.776242 19 H 3.907272 4.699729 4.878352 4.617988 3.489064 6 7 8 9 10 6 C 0.000000 7 C 1.503465 0.000000 8 C 2.509967 1.486017 0.000000 9 C 2.893687 2.407596 1.344507 0.000000 10 H 3.481606 3.747331 3.371635 2.209241 0.000000 11 H 2.194160 1.101994 2.176930 3.359632 4.848579 12 H 3.400090 2.221318 1.085283 2.156219 4.333359 13 H 3.935670 3.438627 2.160907 1.080443 2.496711 14 C 2.504165 3.767130 4.160716 3.656680 2.707023 15 H 3.498500 4.619009 4.798196 4.021918 2.523840 16 H 2.805424 4.257154 4.863704 4.562245 3.788103 17 C 1.337480 2.497724 3.692291 4.211248 4.665125 18 H 2.132674 3.498597 4.592382 4.908940 4.973599 19 H 2.135257 2.781941 4.081070 4.863430 5.597050 11 12 13 14 15 11 H 0.000000 12 H 2.451254 0.000000 13 H 4.313824 2.593411 0.000000 14 C 4.663387 5.176811 4.370026 0.000000 15 H 5.592025 5.817631 4.531711 1.081119 0.000000 16 H 4.985180 5.828391 5.325304 1.081955 1.803614 17 C 2.687747 4.428452 5.236356 2.997460 4.075802 18 H 3.768075 5.383373 5.886433 2.770987 3.801922 19 H 2.521411 4.621369 5.895043 4.076917 5.155048 16 17 18 19 16 H 0.000000 17 C 2.789339 0.000000 18 H 2.191869 1.080985 0.000000 19 H 3.817846 1.079476 1.799943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105805 0.9846890 0.8744679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7061701934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000438 -0.000002 0.000486 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301029986092E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-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=8.31D-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 16 -0.006094020 0.010255061 0.004549500 2 8 0.003464131 -0.005127780 -0.000942069 3 8 -0.002398571 -0.005917687 0.002051321 4 6 0.002101929 -0.000002443 -0.002517968 5 6 0.001314816 0.000050577 -0.001338180 6 6 0.001607924 0.000280583 -0.002288182 7 6 0.003799104 -0.000141996 -0.005677145 8 6 -0.000968816 0.001028840 -0.000849123 9 6 -0.001910346 0.000949566 0.000390588 10 1 0.000054187 -0.000028748 -0.000051196 11 1 0.000324388 0.000023706 -0.000388491 12 1 -0.000663573 0.000322682 0.000072323 13 1 -0.000760089 0.000259636 0.000277620 14 6 -0.000235394 -0.001454791 0.002420262 15 1 0.000035857 -0.000145583 0.000205828 16 1 -0.000161994 -0.000265916 0.000454890 17 6 0.000458707 -0.000042582 0.002765921 18 1 -0.000143935 -0.000026408 0.000778984 19 1 0.000175697 -0.000016719 0.000085117 ------------------------------------------------------------------- Cartesian Forces: Max 0.010255061 RMS 0.002449171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002010 at pt 33 Maximum DWI gradient std dev = 0.009039953 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30171 NET REACTION COORDINATE UP TO THIS POINT = 3.63325 # 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 16 0 1.281165 0.451282 -0.689677 2 8 0 0.490224 -0.988736 -1.054696 3 8 0 2.685256 0.427916 -0.320507 4 6 0 -0.538434 -1.459546 -0.136419 5 6 0 -1.601164 -0.361828 -0.183102 6 6 0 -1.087461 0.925240 0.350945 7 6 0 0.304907 0.811877 0.910674 8 6 0 0.516021 -0.402747 1.744807 9 6 0 0.085745 -1.565518 1.226472 10 1 0 -0.858574 -2.423099 -0.578646 11 1 0 0.670116 1.738768 1.384926 12 1 0 1.038538 -0.299312 2.689873 13 1 0 0.198058 -2.539122 1.680960 14 6 0 -2.788733 -0.534782 -0.765303 15 1 0 -3.112918 -1.473935 -1.191895 16 1 0 -3.529125 0.248748 -0.856838 17 6 0 -1.728001 2.092506 0.229578 18 1 0 -2.701737 2.191349 -0.229519 19 1 0 -1.336581 3.032342 0.588660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682996 0.000000 3 O 1.452000 2.713687 0.000000 4 C 2.695978 1.457062 3.740130 0.000000 5 C 3.037365 2.350871 4.360730 1.528581 0.000000 6 C 2.630194 2.851003 3.864139 2.495227 1.485140 7 C 1.908987 2.671933 2.707266 2.639506 2.491393 8 C 2.691008 2.860291 3.108231 2.401606 2.863736 9 C 3.027893 2.387469 3.622758 1.502765 2.506278 10 H 3.585091 2.025655 4.555617 1.107469 2.226372 11 H 2.516938 3.663795 2.947478 3.742232 3.468419 12 H 3.470392 3.846785 3.507553 3.438156 3.902041 13 H 3.966806 3.157985 4.358364 2.238475 3.384159 14 C 4.188330 3.322857 5.575767 2.512873 1.333863 15 H 4.823551 3.638251 6.164022 2.782482 2.130691 16 H 4.817453 4.210187 6.240054 3.518736 2.131609 17 C 3.548764 4.007984 4.748714 3.763788 2.492017 18 H 4.370708 4.580662 5.669009 4.244712 2.780671 19 H 3.892122 4.712420 4.876966 4.619506 3.490847 6 7 8 9 10 6 C 0.000000 7 C 1.504938 0.000000 8 C 2.505506 1.488509 0.000000 9 C 2.889089 2.408271 1.343817 0.000000 10 H 3.482514 3.746576 3.371909 2.210347 0.000000 11 H 2.195455 1.103367 2.177004 3.359301 4.849087 12 H 3.389688 2.222275 1.084838 2.156997 4.335057 13 H 3.927251 3.440051 2.160851 1.080314 2.497148 14 C 2.504395 3.767359 4.152046 3.645848 2.706676 15 H 3.498409 4.618144 4.789662 4.011026 2.521717 16 H 2.806796 4.259227 4.853474 4.549618 3.787875 17 C 1.336986 2.497322 3.682098 4.202929 4.669027 18 H 2.132101 3.498984 4.580531 4.899389 4.981192 19 H 2.135052 2.780044 4.070461 4.854909 5.599369 11 12 13 14 15 11 H 0.000000 12 H 2.447936 0.000000 13 H 4.314026 2.596356 0.000000 14 C 4.664348 5.161559 4.350000 0.000000 15 H 5.592210 5.803658 4.511150 1.081243 0.000000 16 H 4.987914 5.808879 5.301370 1.081886 1.803642 17 C 2.685316 4.407673 5.221895 3.002928 4.081431 18 H 3.765720 5.358722 5.868227 2.779644 3.811764 19 H 2.516785 4.599588 5.881280 4.082442 5.160647 16 17 18 19 16 H 0.000000 17 C 2.797104 0.000000 18 H 2.202680 1.081065 0.000000 19 H 3.826893 1.079556 1.800093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121309 0.9882528 0.8756637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8505720577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000432 0.000005 0.000634 Rot= 1.000000 0.000041 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312628474188E-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=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.35D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-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 16 -0.003303813 0.007075355 0.000934248 2 8 0.003670137 -0.003045962 -0.000449103 3 8 -0.001922870 -0.005437770 0.001476109 4 6 0.001619499 -0.000009161 -0.001821056 5 6 0.001193322 0.000006197 -0.001424403 6 6 0.000892998 0.000298495 -0.001695787 7 6 0.001596510 0.000450375 -0.002659492 8 6 -0.001130565 0.000994734 -0.000559535 9 6 -0.001808956 0.000916995 0.000231191 10 1 0.000100008 -0.000015888 -0.000084290 11 1 0.000126045 0.000052031 -0.000165591 12 1 -0.000398019 0.000196217 0.000013190 13 1 -0.000503219 0.000221845 0.000164770 14 6 -0.000180505 -0.001324805 0.002214078 15 1 -0.000014808 -0.000143088 0.000253051 16 1 -0.000100690 -0.000212521 0.000372883 17 6 0.000133875 -0.000004474 0.002443393 18 1 -0.000060717 0.000017666 0.000557433 19 1 0.000091769 -0.000036240 0.000198912 ------------------------------------------------------------------- Cartesian Forces: Max 0.007075355 RMS 0.001695615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000944 at pt 33 Maximum DWI gradient std dev = 0.009979875 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30116 NET REACTION COORDINATE UP TO THIS POINT = 3.93441 # 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 16 0 1.276845 0.461586 -0.689622 2 8 0 0.502834 -0.996906 -1.055742 3 8 0 2.680025 0.409422 -0.316110 4 6 0 -0.531451 -1.458956 -0.144177 5 6 0 -1.595637 -0.361603 -0.189603 6 6 0 -1.084443 0.926389 0.344400 7 6 0 0.309583 0.814727 0.901555 8 6 0 0.510321 -0.398270 1.742825 9 6 0 0.077995 -1.560995 1.227087 10 1 0 -0.852078 -2.423493 -0.584368 11 1 0 0.673749 1.741666 1.378337 12 1 0 1.021556 -0.290753 2.693301 13 1 0 0.175599 -2.532119 1.689921 14 6 0 -2.789895 -0.540979 -0.755476 15 1 0 -3.114522 -1.482104 -1.177580 16 1 0 -3.535581 0.238520 -0.837646 17 6 0 -1.728486 2.092937 0.240445 18 1 0 -2.707929 2.193942 -0.205605 19 1 0 -1.333898 3.030496 0.602410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691253 0.000000 3 O 1.452978 2.695362 0.000000 4 C 2.693683 1.454024 3.719406 0.000000 5 C 3.029656 2.357410 4.346466 1.529293 0.000000 6 C 2.619337 2.859878 3.856780 2.496873 1.485059 7 C 1.895297 2.674017 2.695548 2.640175 2.490831 8 C 2.691415 2.861887 3.098257 2.402316 2.858440 9 C 3.033456 2.389559 3.610341 1.504062 2.499319 10 H 3.587071 2.023149 4.535761 1.107656 2.227130 11 H 2.505750 3.667932 2.944684 3.743600 3.468759 12 H 3.474962 3.850071 3.506754 3.439158 3.894336 13 H 3.979603 3.162693 4.353042 2.239534 3.373577 14 C 4.189015 3.337677 5.569231 2.513351 1.333657 15 H 4.827022 3.651783 6.156036 2.782213 2.130406 16 H 4.819867 4.228787 6.239789 3.519535 2.131548 17 C 3.543776 4.025670 4.751731 3.767860 2.495468 18 H 4.371928 4.605783 5.676863 4.252587 2.787161 19 H 3.883893 4.726840 4.881115 4.621309 3.493155 6 7 8 9 10 6 C 0.000000 7 C 1.505390 0.000000 8 C 2.500718 1.489763 0.000000 9 C 2.884004 2.409078 1.343436 0.000000 10 H 3.484008 3.747465 3.372460 2.211405 0.000000 11 H 2.196576 1.104154 2.176899 3.359371 4.850661 12 H 3.381420 2.222464 1.084585 2.157221 4.336151 13 H 3.919108 3.441053 2.160589 1.080196 2.498062 14 C 2.504288 3.767021 4.141654 3.632600 2.707079 15 H 3.498353 4.617653 4.779430 3.997601 2.521263 16 H 2.806862 4.259357 4.840833 4.534239 3.788358 17 C 1.336575 2.494917 3.670902 4.193812 4.674030 18 H 2.131878 3.497630 4.568707 4.890147 4.990828 19 H 2.134494 2.774914 4.056863 4.844116 5.602374 11 12 13 14 15 11 H 0.000000 12 H 2.445573 0.000000 13 H 4.313986 2.597332 0.000000 14 C 4.664810 5.146244 4.328829 0.000000 15 H 5.592531 5.788797 4.488874 1.081328 0.000000 16 H 4.988837 5.789233 5.276163 1.081859 1.803716 17 C 2.681217 4.388760 5.207462 3.009312 4.088130 18 H 3.761539 5.337268 5.851787 2.790855 3.824051 19 H 2.508743 4.577192 5.865488 4.088913 5.167450 16 17 18 19 16 H 0.000000 17 C 2.804771 0.000000 18 H 2.215437 1.080959 0.000000 19 H 3.836183 1.079692 1.800187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130298 0.9908831 0.8765807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9581755298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320937530917E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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 16 -0.001266657 0.004349707 -0.000452136 2 8 0.003142003 -0.001540383 -0.000153967 3 8 -0.001287463 -0.004624631 0.000881435 4 6 0.001279429 0.000187642 -0.001360756 5 6 0.000854844 0.000074415 -0.001300017 6 6 0.000273519 0.000364051 -0.001091742 7 6 0.000496188 0.000614113 -0.001250483 8 6 -0.001124037 0.000869829 -0.000255862 9 6 -0.001359653 0.000823556 0.000029979 10 1 0.000110220 0.000006361 -0.000091232 11 1 0.000029451 0.000054084 -0.000074702 12 1 -0.000262472 0.000123018 0.000014319 13 1 -0.000315382 0.000163826 0.000075296 14 6 -0.000150486 -0.001158654 0.001889617 15 1 -0.000020830 -0.000125112 0.000239568 16 1 -0.000069976 -0.000181765 0.000305247 17 6 -0.000284809 0.000011034 0.002003647 18 1 -0.000045365 0.000032609 0.000344419 19 1 0.000001476 -0.000043699 0.000247371 ------------------------------------------------------------------- Cartesian Forces: Max 0.004624631 RMS 0.001189398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010274409 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30160 NET REACTION COORDINATE UP TO THIS POINT = 4.23601 # 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 16 0 1.275081 0.469899 -0.691053 2 8 0 0.516365 -1.002128 -1.056533 3 8 0 2.676211 0.388571 -0.312624 4 6 0 -0.524202 -1.457046 -0.152132 5 6 0 -1.590279 -0.360780 -0.196872 6 6 0 -1.083419 0.928269 0.338725 7 6 0 0.311221 0.818812 0.895083 8 6 0 0.503108 -0.392856 1.741616 9 6 0 0.070661 -1.555681 1.226754 10 1 0 -0.843811 -2.422379 -0.591751 11 1 0 0.674352 1.745795 1.373411 12 1 0 1.004653 -0.282695 2.696774 13 1 0 0.156915 -2.524829 1.695695 14 6 0 -2.791580 -0.548268 -0.744465 15 1 0 -3.116493 -1.491922 -1.160805 16 1 0 -3.543129 0.226575 -0.816637 17 6 0 -1.731914 2.093462 0.252313 18 1 0 -2.714834 2.196851 -0.185107 19 1 0 -1.336725 3.028059 0.621687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.695904 0.000000 3 O 1.453612 2.674393 0.000000 4 C 2.690906 1.451782 3.697933 0.000000 5 C 3.023993 2.363957 4.333343 1.529811 0.000000 6 C 2.614015 2.869231 3.853615 2.498679 1.485065 7 C 1.888543 2.677071 2.690138 2.640857 2.489880 8 C 2.694099 2.863743 3.090778 2.402946 2.853250 9 C 3.038353 2.391332 3.597039 1.504964 2.492633 10 H 3.586759 2.020697 4.513304 1.107827 2.227854 11 H 2.500160 3.671603 2.948256 3.744597 3.468717 12 H 3.480935 3.852703 3.507305 3.439879 3.887539 13 H 3.989394 3.165846 4.343743 2.240211 3.364164 14 C 4.192523 3.353487 5.564251 2.513511 1.333467 15 H 4.832736 3.667210 6.149072 2.781835 2.130253 16 H 4.825985 4.248147 6.241832 3.519953 2.131365 17 C 3.545126 4.043576 4.759976 3.772036 2.499026 18 H 4.376959 4.629632 5.687662 4.260390 2.793965 19 H 3.884456 4.742654 4.893208 4.623328 3.495506 6 7 8 9 10 6 C 0.000000 7 C 1.505502 0.000000 8 C 2.496106 1.490496 0.000000 9 C 2.879323 2.409583 1.343226 0.000000 10 H 3.485691 3.748345 3.373093 2.212325 0.000000 11 H 2.197427 1.104518 2.176862 3.359419 4.851841 12 H 3.374444 2.222669 1.084440 2.157266 4.336988 13 H 3.911992 3.441617 2.160386 1.080090 2.498871 14 C 2.504251 3.766218 4.130341 3.618426 2.707290 15 H 3.498471 4.616859 4.767966 3.982769 2.520844 16 H 2.806672 4.258726 4.827047 4.517893 3.788647 17 C 1.336296 2.492446 3.659935 4.185099 4.679101 18 H 2.131951 3.496114 4.557850 4.881990 5.000337 19 H 2.133858 2.769701 4.042510 4.832961 5.605593 11 12 13 14 15 11 H 0.000000 12 H 2.444414 0.000000 13 H 4.313912 2.597688 0.000000 14 C 4.664848 5.130696 4.307527 0.000000 15 H 5.592456 5.772953 4.465611 1.081384 0.000000 16 H 4.989137 5.769379 5.250939 1.081858 1.803802 17 C 2.677284 4.371534 5.194193 3.015824 4.094989 18 H 3.757527 5.318644 5.837690 2.802579 3.836713 19 H 2.500744 4.555121 5.849703 4.095496 5.174464 16 17 18 19 16 H 0.000000 17 C 2.812192 0.000000 18 H 2.228653 1.080813 0.000000 19 H 3.845167 1.079854 1.800280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142881 0.9922389 0.8768989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0277962606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326987867976E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-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 16 0.000080430 0.002406286 -0.000486301 2 8 0.002234014 -0.000617114 -0.000147128 3 8 -0.000654615 -0.003659434 0.000468896 4 6 0.000923937 0.000317007 -0.001007148 5 6 0.000459101 0.000133690 -0.001002113 6 6 -0.000064481 0.000405221 -0.000692140 7 6 0.000086824 0.000576620 -0.000743341 8 6 -0.000980779 0.000756196 -0.000115943 9 6 -0.000865883 0.000701905 -0.000130740 10 1 0.000089360 0.000021117 -0.000076217 11 1 -0.000002156 0.000050888 -0.000051629 12 1 -0.000199221 0.000091103 0.000013187 13 1 -0.000184512 0.000112767 0.000021665 14 6 -0.000124700 -0.000952997 0.001518902 15 1 -0.000006937 -0.000100392 0.000194394 16 1 -0.000048969 -0.000160896 0.000240604 17 6 -0.000613301 -0.000045999 0.001560182 18 1 -0.000063586 0.000012818 0.000218067 19 1 -0.000064526 -0.000048786 0.000216804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659434 RMS 0.000831527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012493894 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 4.53804 # 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 16 0 1.276341 0.475942 -0.692375 2 8 0 0.528503 -1.004379 -1.058088 3 8 0 2.674834 0.366353 -0.309700 4 6 0 -0.517399 -1.453866 -0.160141 5 6 0 -1.585969 -0.359391 -0.203820 6 6 0 -1.084065 0.930885 0.333638 7 6 0 0.311278 0.823872 0.889091 8 6 0 0.494986 -0.386335 1.740540 9 6 0 0.064618 -1.549582 1.225202 10 1 0 -0.835432 -2.419930 -0.599684 11 1 0 0.673378 1.751187 1.367919 12 1 0 0.986875 -0.273838 2.700307 13 1 0 0.142462 -2.517247 1.698464 14 6 0 -2.793936 -0.556382 -0.732715 15 1 0 -3.118091 -1.502978 -1.143041 16 1 0 -3.552037 0.212919 -0.794764 17 6 0 -1.739053 2.093426 0.264780 18 1 0 -2.724859 2.197513 -0.165695 19 1 0 -1.345723 3.025440 0.642899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698340 0.000000 3 O 1.454040 2.654379 0.000000 4 C 2.687924 1.449916 3.677760 0.000000 5 C 3.021472 2.369973 4.323467 1.530237 0.000000 6 C 2.613656 2.877937 3.855115 2.500393 1.485120 7 C 1.885056 2.679775 2.689391 2.641152 2.488798 8 C 2.696871 2.866256 3.085735 2.403567 2.848094 9 C 3.041072 2.392874 3.583289 1.505683 2.486583 10 H 3.585283 2.018474 4.491039 1.107981 2.228415 11 H 2.496923 3.674186 2.956011 3.745034 3.468365 12 H 3.486581 3.856077 3.509871 3.440562 3.880825 13 H 3.995119 3.168024 4.331372 2.240672 3.355965 14 C 4.199342 3.368259 5.562178 2.513153 1.333311 15 H 4.840482 3.681503 6.143846 2.780666 2.130100 16 H 4.836621 4.266375 6.247620 3.519935 2.131238 17 C 3.553168 4.060564 4.774433 3.775748 2.501866 18 H 4.387573 4.651111 5.703558 4.266788 2.799336 19 H 3.893343 4.758731 4.913561 4.625492 3.497390 6 7 8 9 10 6 C 0.000000 7 C 1.505644 0.000000 8 C 2.491555 1.491078 0.000000 9 C 2.875252 2.409791 1.343106 0.000000 10 H 3.487244 3.748819 3.373747 2.213098 0.000000 11 H 2.198008 1.104675 2.177078 3.359469 4.852441 12 H 3.367681 2.223039 1.084326 2.157317 4.337793 13 H 3.905987 3.441898 2.160285 1.080006 2.499445 14 C 2.504542 3.765330 4.118606 3.604333 2.706704 15 H 3.498790 4.615666 4.755656 3.967415 2.519240 16 H 2.807071 4.258384 4.813031 4.501873 3.788125 17 C 1.336133 2.491062 3.649385 4.176978 4.683397 18 H 2.132107 3.495367 4.547241 4.874063 5.007900 19 H 2.133370 2.766436 4.029049 4.822755 5.608606 11 12 13 14 15 11 H 0.000000 12 H 2.444231 0.000000 13 H 4.314008 2.598001 0.000000 14 C 4.664740 5.114685 4.286963 0.000000 15 H 5.591936 5.756115 4.442307 1.081429 0.000000 16 H 4.989749 5.749276 5.226788 1.081846 1.803860 17 C 2.674671 4.355045 5.182070 3.021466 4.100955 18 H 3.754889 5.300803 5.824567 2.812512 3.847528 19 H 2.495224 4.534223 5.835263 4.101108 5.180487 16 17 18 19 16 H 0.000000 17 C 2.818838 0.000000 18 H 2.240215 1.080720 0.000000 19 H 3.852917 1.079969 1.800362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168494 0.9921797 0.8763753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0619071155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331352848177E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-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 16 0.000890541 0.001159347 -0.000194950 2 8 0.001293094 -0.000077719 -0.000256900 3 8 -0.000187180 -0.002721202 0.000320720 4 6 0.000581762 0.000328270 -0.000707839 5 6 0.000130538 0.000127006 -0.000672397 6 6 -0.000207810 0.000388159 -0.000460887 7 6 -0.000032907 0.000499032 -0.000554735 8 6 -0.000738180 0.000650605 -0.000107443 9 6 -0.000475666 0.000583711 -0.000208291 10 1 0.000060544 0.000023729 -0.000054518 11 1 -0.000011088 0.000047066 -0.000046984 12 1 -0.000149333 0.000073305 -0.000001017 13 1 -0.000097883 0.000077374 -0.000003036 14 6 -0.000105470 -0.000724393 0.001156615 15 1 0.000002242 -0.000073886 0.000146273 16 1 -0.000027482 -0.000135018 0.000177056 17 6 -0.000757972 -0.000157706 0.001158060 18 1 -0.000074961 -0.000019387 0.000156521 19 1 -0.000092789 -0.000048293 0.000153751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721202 RMS 0.000584301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017232397 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30184 NET REACTION COORDINATE UP TO THIS POINT = 4.83987 # 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 16 0 1.280824 0.479685 -0.693052 2 8 0 0.537225 -1.003498 -1.061202 3 8 0 2.676119 0.343824 -0.305913 4 6 0 -0.511771 -1.449876 -0.167742 5 6 0 -1.583363 -0.357901 -0.209582 6 6 0 -1.085977 0.933787 0.328884 7 6 0 0.310623 0.829827 0.882456 8 6 0 0.487232 -0.378659 1.738772 9 6 0 0.060404 -1.542730 1.222510 10 1 0 -0.827926 -2.416760 -0.607133 11 1 0 0.671406 1.757971 1.360811 12 1 0 0.970011 -0.263704 2.702737 13 1 0 0.132581 -2.509205 1.698964 14 6 0 -2.797140 -0.564785 -0.720794 15 1 0 -3.119731 -1.514488 -1.125231 16 1 0 -3.561790 0.198651 -0.773535 17 6 0 -1.749709 2.092156 0.277311 18 1 0 -2.738927 2.194263 -0.145681 19 1 0 -1.360031 3.022668 0.662952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.699502 0.000000 3 O 1.454367 2.638296 0.000000 4 C 2.685620 1.448418 3.660478 0.000000 5 C 3.023055 2.374646 4.317972 1.530512 0.000000 6 C 2.617692 2.884475 3.860621 2.501638 1.485192 7 C 1.883114 2.681462 2.691467 2.641267 2.488057 8 C 2.698205 2.869282 3.081225 2.404228 2.843216 9 C 3.041212 2.394467 3.568912 1.506256 2.481266 10 H 3.583797 2.016711 4.471006 1.108099 2.228818 11 H 2.494746 3.675576 2.965916 3.745218 3.468000 12 H 3.490074 3.860289 3.511677 3.441269 3.874299 13 H 3.996707 3.170079 4.316120 2.240973 3.348898 14 C 4.209688 3.380286 5.563655 2.512401 1.333189 15 H 4.850607 3.693039 6.141375 2.778923 2.129914 16 H 4.851430 4.281336 6.257097 3.519551 2.131189 17 C 3.567323 4.074894 4.794244 3.778432 2.503501 18 H 4.404292 4.668728 5.724729 4.270884 2.802311 19 H 3.908916 4.773081 4.940184 4.627445 3.498491 6 7 8 9 10 6 C 0.000000 7 C 1.505902 0.000000 8 C 2.487023 1.491612 0.000000 9 C 2.871567 2.409829 1.343046 0.000000 10 H 3.488392 3.749066 3.374429 2.213742 0.000000 11 H 2.198305 1.104734 2.177604 3.359625 4.852749 12 H 3.360989 2.223516 1.084213 2.157398 4.338602 13 H 3.900794 3.442022 2.160229 1.079949 2.499841 14 C 2.505118 3.764776 4.107457 3.591429 2.705648 15 H 3.499236 4.614537 4.743712 3.952967 2.516921 16 H 2.808096 4.258670 4.799954 4.487415 3.787093 17 C 1.336046 2.490912 3.639327 4.169210 4.686389 18 H 2.132195 3.495497 4.536429 4.865523 5.012623 19 H 2.133104 2.765469 4.017312 4.813897 5.611027 11 12 13 14 15 11 H 0.000000 12 H 2.444810 0.000000 13 H 4.314332 2.598292 0.000000 14 C 4.664662 5.099278 4.268402 0.000000 15 H 5.591253 5.739668 4.420755 1.081467 0.000000 16 H 4.990677 5.730223 5.205200 1.081807 1.803871 17 C 2.673471 4.339313 5.170748 3.025336 4.105115 18 H 3.753696 5.283114 5.811271 2.818951 3.854784 19 H 2.492630 4.515535 5.822614 4.104857 5.184585 16 17 18 19 16 H 0.000000 17 C 2.823699 0.000000 18 H 2.248059 1.080694 0.000000 19 H 3.858278 1.080009 1.800415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212791 0.9907400 0.8749729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0679505521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334485089826E-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=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001214345 0.000447336 -0.000023217 2 8 0.000575171 0.000216200 -0.000349356 3 8 0.000032344 -0.001938192 0.000382882 4 6 0.000318226 0.000276820 -0.000462504 5 6 -0.000075509 0.000076762 -0.000402117 6 6 -0.000254630 0.000327900 -0.000314929 7 6 -0.000053300 0.000410953 -0.000462929 8 6 -0.000454153 0.000538041 -0.000147197 9 6 -0.000203812 0.000471619 -0.000211265 10 1 0.000038210 0.000019541 -0.000035055 11 1 -0.000012928 0.000040968 -0.000045611 12 1 -0.000096458 0.000058804 -0.000015619 13 1 -0.000043511 0.000053619 -0.000009793 14 6 -0.000101334 -0.000510634 0.000836934 15 1 0.000002768 -0.000048995 0.000105388 16 1 -0.000012227 -0.000102093 0.000121786 17 6 -0.000718556 -0.000254541 0.000815489 18 1 -0.000064800 -0.000042229 0.000119671 19 1 -0.000089845 -0.000041878 0.000097444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938192 RMS 0.000428150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.023024906 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30165 NET REACTION COORDINATE UP TO THIS POINT = 5.14152 # 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 16 0 1.287851 0.481427 -0.693364 2 8 0 0.541655 -0.999653 -1.066150 3 8 0 2.679046 0.321924 -0.299351 4 6 0 -0.507613 -1.445594 -0.174432 5 6 0 -1.582672 -0.356817 -0.213699 6 6 0 -1.088796 0.936403 0.324482 7 6 0 0.309704 0.836385 0.874815 8 6 0 0.481436 -0.370141 1.735741 9 6 0 0.058512 -1.535389 1.218968 10 1 0 -0.821549 -2.413493 -0.613349 11 1 0 0.668781 1.765915 1.351802 12 1 0 0.957046 -0.252531 2.702815 13 1 0 0.127633 -2.500810 1.697934 14 6 0 -2.801212 -0.572851 -0.709324 15 1 0 -3.122064 -1.525485 -1.108268 16 1 0 -3.571649 0.185174 -0.754194 17 6 0 -1.762510 2.089545 0.289114 18 1 0 -2.755749 2.187407 -0.125424 19 1 0 -1.377298 3.019690 0.680052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.699817 0.000000 3 O 1.454685 2.627354 0.000000 4 C 2.684473 1.447408 3.646166 0.000000 5 C 3.028635 2.377536 4.316279 1.530597 0.000000 6 C 2.625160 2.888000 3.868253 2.502118 1.485250 7 C 1.882007 2.681825 2.693904 2.641279 2.487906 8 C 2.697411 2.872370 3.074093 2.404907 2.839196 9 C 3.039052 2.396290 3.552760 1.506693 2.476903 10 H 3.582811 2.015514 4.453680 1.108166 2.229113 11 H 2.493162 3.675734 2.975328 3.745275 3.467827 12 H 3.490295 3.864692 3.508316 3.441973 3.868733 13 H 3.994766 3.172546 4.297289 2.241155 3.343081 14 C 4.222819 3.388842 5.567938 2.511650 1.333101 15 H 4.862838 3.701501 6.141672 2.777370 2.129734 16 H 4.868902 4.291899 6.268713 3.519068 2.131178 17 C 3.585528 4.085225 4.816450 3.779795 2.503967 18 H 4.425339 4.681367 5.748676 4.272612 2.803031 19 H 3.928367 4.784007 4.969013 4.628742 3.498824 6 7 8 9 10 6 C 0.000000 7 C 1.506211 0.000000 8 C 2.482808 1.492109 0.000000 9 C 2.868131 2.409740 1.343027 0.000000 10 H 3.488947 3.749143 3.375097 2.214263 0.000000 11 H 2.198307 1.104753 2.178358 3.359863 4.852871 12 H 3.354922 2.224044 1.084099 2.157520 4.339367 13 H 3.896217 3.442026 2.160175 1.079919 2.500120 14 C 2.505788 3.764737 4.098197 3.580896 2.704856 15 H 3.499692 4.613901 4.733753 3.941090 2.515129 16 H 2.809349 4.259418 4.789117 4.475687 3.786286 17 C 1.335993 2.491491 3.630162 4.161838 4.687985 18 H 2.132172 3.496104 4.525964 4.856610 5.014727 19 H 2.133014 2.765995 4.007533 4.806321 5.612595 11 12 13 14 15 11 H 0.000000 12 H 2.445906 0.000000 13 H 4.314811 2.598552 0.000000 14 C 4.664646 5.086237 4.253241 0.000000 15 H 5.590686 5.725724 4.403017 1.081487 0.000000 16 H 4.991513 5.714156 5.187690 1.081752 1.803844 17 C 2.673054 4.325189 5.160308 3.027232 4.107251 18 H 3.753300 5.266601 5.798096 2.821707 3.858204 19 H 2.491915 4.499796 5.811783 4.106610 5.186609 16 17 18 19 16 H 0.000000 17 C 2.826323 0.000000 18 H 2.251662 1.080714 0.000000 19 H 3.860921 1.079995 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275143 0.9883471 0.8729753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0629952496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000650 -0.000004 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336761584365E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001160672 0.000098812 0.000014665 2 8 0.000157263 0.000329558 -0.000376571 3 8 0.000043377 -0.001356210 0.000497786 4 6 0.000158830 0.000211390 -0.000290693 5 6 -0.000154703 0.000027006 -0.000214849 6 6 -0.000248098 0.000255563 -0.000212203 7 6 -0.000048253 0.000323968 -0.000388837 8 6 -0.000210868 0.000421011 -0.000176932 9 6 -0.000025897 0.000363331 -0.000185015 10 1 0.000024138 0.000014403 -0.000020898 11 1 -0.000012214 0.000032577 -0.000042450 12 1 -0.000049011 0.000045546 -0.000020509 13 1 -0.000010339 0.000036919 -0.000009972 14 6 -0.000098252 -0.000345140 0.000584578 15 1 0.000000409 -0.000030540 0.000073398 16 1 -0.000005895 -0.000070254 0.000080548 17 6 -0.000570069 -0.000277379 0.000539721 18 1 -0.000039872 -0.000048033 0.000090725 19 1 -0.000071218 -0.000032527 0.000057507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356210 RMS 0.000324729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027921342 at pt 48 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30185 NET REACTION COORDINATE UP TO THIS POINT = 5.44337 # 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 16 0 1.296075 0.481775 -0.693666 2 8 0 0.542352 -0.993591 -1.072753 3 8 0 2.681994 0.300992 -0.289017 4 6 0 -0.504628 -1.441372 -0.180136 5 6 0 -1.583481 -0.356322 -0.216180 6 6 0 -1.092171 0.938526 0.320527 7 6 0 0.308658 0.843194 0.866452 8 6 0 0.478401 -0.361303 1.731399 9 6 0 0.059237 -1.527967 1.214738 10 1 0 -0.816136 -2.410460 -0.618208 11 1 0 0.665786 1.774528 1.341393 12 1 0 0.949516 -0.240963 2.700225 13 1 0 0.127805 -2.492468 1.695618 14 6 0 -2.805850 -0.580318 -0.698530 15 1 0 -3.125109 -1.535536 -1.092550 16 1 0 -3.581116 0.173056 -0.736913 17 6 0 -1.775692 2.086186 0.299417 18 1 0 -2.773098 2.178698 -0.106322 19 1 0 -1.394839 3.016754 0.693499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.699562 0.000000 3 O 1.455059 2.620736 0.000000 4 C 2.684164 1.446872 3.633490 0.000000 5 C 3.036814 2.378864 4.316439 1.530542 0.000000 6 C 2.634564 2.888939 3.875864 2.501957 1.485285 7 C 1.881377 2.681214 2.694776 2.641216 2.488197 8 C 2.694496 2.875264 3.062113 2.405590 2.836274 9 C 3.034936 2.398244 3.533444 1.507022 2.473622 10 H 3.582199 2.014849 4.438159 1.108185 2.229333 11 H 2.491975 3.675026 2.982389 3.745255 3.467818 12 H 3.487255 3.868797 3.497251 3.442673 3.864557 13 H 3.989944 3.175273 4.273883 2.241256 3.338652 14 C 4.237198 3.394303 5.573226 2.511129 1.333049 15 H 4.876014 3.707339 6.143366 2.776380 2.129597 16 H 4.887143 4.298469 6.280408 3.518687 2.131184 17 C 3.605010 4.091601 4.837782 3.780111 2.503723 18 H 4.447773 4.689309 5.772105 4.272741 2.802425 19 H 3.948590 4.791161 4.996126 4.629320 3.498677 6 7 8 9 10 6 C 0.000000 7 C 1.506468 0.000000 8 C 2.479277 1.492568 0.000000 9 C 2.865126 2.409548 1.343035 0.000000 10 H 3.489001 3.749085 3.375725 2.214670 0.000000 11 H 2.198063 1.104759 2.179218 3.360122 4.852860 12 H 3.350021 2.224594 1.083999 2.157695 4.340073 13 H 3.892421 3.441927 2.160107 1.079911 2.500308 14 C 2.506403 3.765065 4.091311 3.573144 2.704595 15 H 3.500086 4.613762 4.726394 3.932391 2.514329 16 H 2.810511 4.260306 4.780981 4.467056 3.785995 17 C 1.335952 2.492202 3.622390 4.155343 4.688561 18 H 2.132074 3.496725 4.516755 4.848370 5.015187 19 H 2.133013 2.766980 3.999692 4.800054 5.613387 11 12 13 14 15 11 H 0.000000 12 H 2.447270 0.000000 13 H 4.315339 2.598791 0.000000 14 C 4.664637 5.076363 4.242004 0.000000 15 H 5.590303 5.715210 4.389881 1.081490 0.000000 16 H 4.992018 5.701925 5.174777 1.081703 1.803803 17 C 2.672762 4.313497 5.151383 3.027765 4.107964 18 H 3.753020 5.252553 5.786365 2.822047 3.859027 19 H 2.491800 4.487278 5.802948 4.107020 5.187209 16 17 18 19 16 H 0.000000 17 C 2.827296 0.000000 18 H 2.252363 1.080741 0.000000 19 H 3.861671 1.079956 1.800457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349279 0.9856969 0.8708237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0659651241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338430362516E-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 16 0.000928425 -0.000040124 0.000021271 2 8 -0.000027325 0.000329515 -0.000341815 3 8 -0.000043775 -0.000937700 0.000523514 4 6 0.000080895 0.000153171 -0.000185911 5 6 -0.000153626 -0.000002856 -0.000101511 6 6 -0.000206924 0.000186100 -0.000138005 7 6 -0.000039716 0.000243043 -0.000303620 8 6 -0.000059425 0.000305940 -0.000171849 9 6 0.000072755 0.000262551 -0.000155801 10 1 0.000015833 0.000010736 -0.000012259 11 1 -0.000010664 0.000023267 -0.000035491 12 1 -0.000017735 0.000032951 -0.000018114 13 1 0.000007881 0.000024684 -0.000009610 14 6 -0.000080468 -0.000231143 0.000405454 15 1 -0.000000594 -0.000018869 0.000050388 16 1 -0.000003028 -0.000046637 0.000053189 17 6 -0.000396909 -0.000231317 0.000325099 18 1 -0.000016000 -0.000041097 0.000064260 19 1 -0.000049603 -0.000022215 0.000030813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937700 RMS 0.000243594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032155804 at pt 72 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 5.74565 # 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 16 0 1.304402 0.481428 -0.693952 2 8 0 0.540514 -0.986033 -1.080639 3 8 0 2.683910 0.280796 -0.275431 4 6 0 -0.502265 -1.437324 -0.185206 5 6 0 -1.585147 -0.356336 -0.217306 6 6 0 -1.095779 0.940266 0.316980 7 6 0 0.307456 0.849979 0.857994 8 6 0 0.477766 -0.352659 1.726140 9 6 0 0.062369 -1.520850 1.209821 10 1 0 -0.811312 -2.407652 -0.622231 11 1 0 0.662520 1.783287 1.330593 12 1 0 0.946651 -0.229732 2.695634 13 1 0 0.132585 -2.484642 1.691902 14 6 0 -2.810725 -0.587385 -0.687986 15 1 0 -3.128548 -1.544898 -1.077554 16 1 0 -3.590149 0.161901 -0.720729 17 6 0 -1.788021 2.082807 0.307557 18 1 0 -2.789280 2.169794 -0.089874 19 1 0 -1.410970 3.014276 0.703043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698969 0.000000 3 O 1.455491 2.616747 0.000000 4 C 2.684116 1.446669 3.621021 0.000000 5 C 3.046069 2.379138 4.316731 1.530424 0.000000 6 C 2.644501 2.888153 3.882255 2.501477 1.485301 7 C 1.881029 2.680216 2.693725 2.641149 2.488657 8 C 2.689958 2.878039 3.045426 2.406284 2.834185 9 C 3.029210 2.400179 3.510609 1.507279 2.471254 10 H 3.581645 2.014590 4.423189 1.108169 2.229503 11 H 2.491111 3.673971 2.987108 3.745225 3.467851 12 H 3.481814 3.872618 3.479358 3.443382 3.861509 13 H 3.982842 3.177927 4.245857 2.241305 3.335471 14 C 4.251667 3.397632 5.578078 2.510811 1.333028 15 H 4.889192 3.711382 6.145017 2.775827 2.129505 16 H 4.905043 4.302286 6.290965 3.518427 2.131205 17 C 3.623606 4.094746 4.856469 3.779856 2.503210 18 H 4.469197 4.693441 5.792974 4.272098 2.801340 19 H 3.967387 4.795027 5.019698 4.629414 3.498343 6 7 8 9 10 6 C 0.000000 7 C 1.506624 0.000000 8 C 2.476576 1.492990 0.000000 9 C 2.862790 2.409290 1.343060 0.000000 10 H 3.488782 3.748983 3.376325 2.214984 0.000000 11 H 2.197660 1.104756 2.180105 3.360370 4.852801 12 H 3.346403 2.225144 1.083920 2.157911 4.340738 13 H 3.889639 3.441756 2.160017 1.079921 2.500417 14 C 2.506934 3.765517 4.086230 3.567590 2.704690 15 H 3.500417 4.613882 4.720978 3.926146 2.514209 16 H 2.811507 4.261119 4.774921 4.460893 3.786058 17 C 1.335922 2.492764 3.616305 4.150225 4.688571 18 H 2.131950 3.497161 4.509353 4.841690 5.014855 19 H 2.133051 2.767883 3.993783 4.795302 5.613666 11 12 13 14 15 11 H 0.000000 12 H 2.448737 0.000000 13 H 4.315854 2.599000 0.000000 14 C 4.664566 5.068992 4.233973 0.000000 15 H 5.590008 5.707351 4.380411 1.081483 0.000000 16 H 4.992195 5.692756 5.165630 1.081667 1.803763 17 C 2.672352 4.304554 5.144583 3.027698 4.108016 18 H 3.752604 5.241561 5.777179 2.821389 3.858698 19 H 2.491688 4.477989 5.796422 4.106853 5.187164 16 17 18 19 16 H 0.000000 17 C 2.827528 0.000000 18 H 2.251889 1.080757 0.000000 19 H 3.861605 1.079913 1.800446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428403 0.9833072 0.8688223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0866274919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000448 0.000019 0.000332 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339618534444E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 16 0.000671866 -0.000068780 0.000044464 2 8 -0.000076289 0.000274455 -0.000263035 3 8 -0.000134293 -0.000614914 0.000423482 4 6 0.000045731 0.000105991 -0.000122883 5 6 -0.000126310 -0.000017486 -0.000042565 6 6 -0.000148450 0.000122786 -0.000086309 7 6 -0.000029526 0.000164514 -0.000207266 8 6 0.000003865 0.000195879 -0.000134628 9 6 0.000100204 0.000171236 -0.000123493 10 1 0.000010942 0.000008428 -0.000007894 11 1 -0.000008657 0.000014167 -0.000025428 12 1 -0.000003476 0.000020950 -0.000013485 13 1 0.000013819 0.000015960 -0.000009519 14 6 -0.000048826 -0.000151474 0.000285573 15 1 0.000000171 -0.000010981 0.000034874 16 1 0.000000699 -0.000031521 0.000036106 17 6 -0.000240682 -0.000157184 0.000159749 18 1 -0.000000183 -0.000028959 0.000039505 19 1 -0.000030605 -0.000013065 0.000012752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671866 RMS 0.000171766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038897228 at pt 96 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 6.04831 # 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 16 0 1.312398 0.481101 -0.693885 2 8 0 0.537233 -0.977180 -1.089482 3 8 0 2.684616 0.261023 -0.259884 4 6 0 -0.500073 -1.433411 -0.190242 5 6 0 -1.587248 -0.356796 -0.217331 6 6 0 -1.099323 0.941744 0.313584 7 6 0 0.306021 0.856431 0.850126 8 6 0 0.478504 -0.344783 1.720474 9 6 0 0.067210 -1.514436 1.204091 10 1 0 -0.806588 -2.404855 -0.626474 11 1 0 0.658851 1.791622 1.320632 12 1 0 0.946443 -0.219697 2.690080 13 1 0 0.140659 -2.477844 1.686501 14 6 0 -2.815916 -0.594575 -0.676459 15 1 0 -3.132478 -1.554267 -1.061641 16 1 0 -3.599251 0.150813 -0.703498 17 6 0 -1.798722 2.079935 0.312550 18 1 0 -2.803162 2.161713 -0.077909 19 1 0 -1.424804 3.012668 0.707916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698223 0.000000 3 O 1.455945 2.613931 0.000000 4 C 2.684039 1.446646 3.608075 0.000000 5 C 3.055670 2.378853 4.316519 1.530288 0.000000 6 C 2.653975 2.886032 3.887215 2.500860 1.485311 7 C 1.880860 2.679117 2.691533 2.641123 2.489147 8 C 2.684510 2.880838 3.025847 2.406982 2.832413 9 C 3.022412 2.402092 3.485153 1.507495 2.469373 10 H 3.580976 2.014569 4.407925 1.108131 2.229658 11 H 2.490555 3.672834 2.990734 3.745222 3.467851 12 H 3.475091 3.876380 3.457546 3.444091 3.858940 13 H 3.974237 3.180463 4.214442 2.241326 3.333028 14 C 4.266187 3.400085 5.582243 2.510613 1.333027 15 H 4.902539 3.714913 6.146274 2.775517 2.129444 16 H 4.922751 4.304864 6.300471 3.518252 2.131240 17 C 3.639814 4.094915 4.872006 3.779271 2.502629 18 H 4.487952 4.694056 5.810460 4.271036 2.800138 19 H 3.983233 4.795739 5.039396 4.629193 3.497965 6 7 8 9 10 6 C 0.000000 7 C 1.506700 0.000000 8 C 2.474677 1.493376 0.000000 9 C 2.861227 2.409011 1.343094 0.000000 10 H 3.488428 3.748898 3.376910 2.215251 0.000000 11 H 2.197183 1.104738 2.180969 3.360601 4.852747 12 H 3.343925 2.225674 1.083858 2.158138 4.341378 13 H 3.887935 3.441549 2.159917 1.079939 2.500491 14 C 2.507420 3.765949 4.081775 3.563009 2.704997 15 H 3.500720 4.614065 4.716164 3.920859 2.514485 16 H 2.812414 4.261783 4.769627 4.455883 3.786336 17 C 1.335904 2.493169 3.612100 4.146812 4.688223 18 H 2.131821 3.497432 4.504002 4.837007 5.014058 19 H 2.133110 2.768634 3.990029 4.792386 5.613585 11 12 13 14 15 11 H 0.000000 12 H 2.450204 0.000000 13 H 4.316332 2.599170 0.000000 14 C 4.664366 5.062554 4.227483 0.000000 15 H 5.589667 5.700358 4.372494 1.081474 0.000000 16 H 4.992073 5.684803 5.158377 1.081641 1.803730 17 C 2.671894 4.298474 5.140261 3.027511 4.107886 18 H 3.752122 5.233776 5.771023 2.820558 3.858067 19 H 2.491584 4.472132 5.792583 4.106566 5.186943 16 17 18 19 16 H 0.000000 17 C 2.827680 0.000000 18 H 2.251408 1.080762 0.000000 19 H 3.861415 1.079870 1.800422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508678 0.9813652 0.8670419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1247435931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000348 0.000006 0.000233 Rot= 1.000000 0.000058 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340380109515E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000443011 -0.000050418 0.000077044 2 8 -0.000057634 0.000193453 -0.000158081 3 8 -0.000186312 -0.000333348 0.000241036 4 6 0.000024544 0.000066971 -0.000081622 5 6 -0.000105212 -0.000025754 -0.000020560 6 6 -0.000085736 0.000064551 -0.000051775 7 6 -0.000016064 0.000086894 -0.000110837 8 6 0.000010451 0.000092222 -0.000080734 9 6 0.000074656 0.000089027 -0.000084723 10 1 0.000007378 0.000006867 -0.000006041 11 1 -0.000006008 0.000005930 -0.000014076 12 1 -0.000000007 0.000009775 -0.000008041 13 1 0.000010890 0.000009584 -0.000008731 14 6 -0.000006186 -0.000086882 0.000204329 15 1 0.000002224 -0.000004063 0.000024519 16 1 0.000007251 -0.000022219 0.000025335 17 6 -0.000110206 -0.000080669 0.000035038 18 1 0.000008053 -0.000015892 0.000017508 19 1 -0.000015096 -0.000006028 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443011 RMS 0.000106060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056548266 at pt 145 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30258 NET REACTION COORDINATE UP TO THIS POINT = 6.35089 # 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 16 0 1.319795 0.481748 -0.692697 2 8 0 0.533453 -0.966715 -1.098993 3 8 0 2.684482 0.242752 -0.243916 4 6 0 -0.497857 -1.429702 -0.196262 5 6 0 -1.589710 -0.357860 -0.216148 6 6 0 -1.102233 0.942908 0.309754 7 6 0 0.304212 0.861580 0.844123 8 6 0 0.479214 -0.339313 1.714975 9 6 0 0.072606 -1.509957 1.197023 10 1 0 -0.801600 -2.401695 -0.633081 11 1 0 0.654427 1.798051 1.313947 12 1 0 0.946381 -0.213231 2.684771 13 1 0 0.150023 -2.473606 1.678365 14 6 0 -2.822323 -0.602676 -0.660842 15 1 0 -3.138276 -1.564634 -1.040811 16 1 0 -3.609734 0.138628 -0.680308 17 6 0 -1.805884 2.078454 0.311070 18 1 0 -2.812087 2.156116 -0.075656 19 1 0 -1.433998 3.012885 0.704229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697485 0.000000 3 O 1.456329 2.611684 0.000000 4 C 2.684017 1.446679 3.595366 0.000000 5 C 3.065495 2.378643 4.316274 1.530157 0.000000 6 C 2.661540 2.882134 3.890498 2.500120 1.485330 7 C 1.880823 2.677856 2.689323 2.641152 2.489608 8 C 2.679104 2.883572 3.006536 2.407580 2.830199 9 C 3.015528 2.403993 3.459796 1.507685 2.467321 10 H 3.580239 2.014599 4.392871 1.108080 2.229845 11 H 2.490379 3.671628 2.994497 3.745248 3.467751 12 H 3.468389 3.880092 3.436003 3.444702 3.855905 13 H 3.965402 3.182994 4.182970 2.241363 3.330500 14 C 4.281837 3.403782 5.586902 2.510566 1.333050 15 H 4.917647 3.720549 6.148674 2.775478 2.129420 16 H 4.941472 4.308490 6.310185 3.518200 2.131300 17 C 3.650601 4.090701 4.882745 3.778290 2.502062 18 H 4.500744 4.689556 5.822503 4.269460 2.798932 19 H 3.992673 4.791628 5.053166 4.628587 3.497608 6 7 8 9 10 6 C 0.000000 7 C 1.506735 0.000000 8 C 2.473805 1.493704 0.000000 9 C 2.860776 2.408810 1.343135 0.000000 10 H 3.487934 3.748855 3.377465 2.215561 0.000000 11 H 2.196708 1.104701 2.181708 3.360820 4.852711 12 H 3.342781 2.226114 1.083811 2.158327 4.341998 13 H 3.887648 3.441394 2.159841 1.079954 2.500708 14 C 2.507907 3.766189 4.076028 3.557447 2.705653 15 H 3.501038 4.614131 4.709777 3.914160 2.515346 16 H 2.813299 4.262103 4.762909 4.449925 3.786962 17 C 1.335886 2.493478 3.610847 4.146122 4.687402 18 H 2.131669 3.497590 4.501797 4.835417 5.012626 19 H 2.133186 2.769306 3.989889 4.792578 5.613020 11 12 13 14 15 11 H 0.000000 12 H 2.451460 0.000000 13 H 4.316744 2.599294 0.000000 14 C 4.663805 5.054495 4.219846 0.000000 15 H 5.589019 5.691280 4.362689 1.081464 0.000000 16 H 4.991373 5.675010 5.150036 1.081632 1.803701 17 C 2.671613 4.296654 5.139680 3.027576 4.107912 18 H 3.751789 5.230663 5.769315 2.820192 3.857707 19 H 2.491805 4.471753 5.793068 4.106476 5.186849 16 17 18 19 16 H 0.000000 17 C 2.828362 0.000000 18 H 2.252133 1.080755 0.000000 19 H 3.861622 1.079831 1.800389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586667 0.9800057 0.8654148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737991047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000271 -0.000059 0.000138 Rot= 1.000000 0.000089 -0.000152 -0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340756867009E-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=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000237281 -0.000028819 0.000089272 2 8 -0.000015782 0.000099615 -0.000047050 3 8 -0.000183345 -0.000084539 0.000051606 4 6 0.000001102 0.000035372 -0.000050740 5 6 -0.000121340 -0.000035592 -0.000030001 6 6 -0.000027923 0.000005318 -0.000028834 7 6 0.000000239 0.000017614 -0.000030028 8 6 -0.000004419 0.000003729 -0.000028454 9 6 0.000026688 0.000023515 -0.000040712 10 1 0.000003304 0.000006115 -0.000004515 11 1 -0.000002531 -0.000000261 -0.000003591 12 1 -0.000000590 0.000000551 -0.000002552 13 1 0.000004007 0.000005016 -0.000006467 14 6 0.000066484 -0.000020082 0.000144607 15 1 0.000007473 0.000004531 0.000017445 16 1 0.000021845 -0.000018234 0.000017798 17 6 -0.000015526 -0.000009034 -0.000041126 18 1 0.000006531 -0.000003216 -0.000000114 19 1 -0.000003495 -0.000001598 -0.000006545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237281 RMS 0.000055850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 41 Maximum DWI gradient std dev = 0.124901100 at pt 295 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29880 NET REACTION COORDINATE UP TO THIS POINT = 6.64969 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000714 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 16 0 1.350613 0.372536 -0.776892 2 8 0 0.614479 -0.827317 -1.164502 3 8 0 2.708257 0.490817 -0.349784 4 6 0 -0.750325 -1.560552 0.090897 5 6 0 -1.612720 -0.375401 -0.159625 6 6 0 -1.104499 0.915521 0.378346 7 6 0 0.143051 0.825457 1.165612 8 6 0 0.520113 -0.368097 1.748213 9 6 0 0.066017 -1.598566 1.202551 10 1 0 -0.951542 -2.455975 -0.499241 11 1 0 0.565256 1.767889 1.519968 12 1 0 1.263959 -0.387014 2.547621 13 1 0 0.476153 -2.534146 1.571165 14 6 0 -2.782458 -0.510447 -0.799896 15 1 0 -3.140993 -1.451845 -1.191572 16 1 0 -3.465520 0.308578 -0.976166 17 6 0 -1.728190 2.088780 0.193100 18 1 0 -2.647627 2.196425 -0.362103 19 1 0 -1.367833 3.023621 0.594569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460063 0.000000 3 O 1.428149 2.604833 0.000000 4 C 2.983928 1.994079 4.045257 0.000000 5 C 3.117975 2.484838 4.411047 1.486967 0.000000 6 C 2.767125 2.893570 3.904825 2.517738 1.488013 7 C 2.331666 2.895400 2.998115 2.765172 2.506201 8 C 2.759425 2.950203 3.150763 2.404715 2.861621 9 C 3.074674 2.549230 3.709002 1.379722 2.483911 10 H 3.657525 2.355318 4.701070 1.091116 2.209363 11 H 2.799886 3.734153 3.117585 3.853767 3.486876 12 H 3.411276 3.794146 3.354331 3.386742 3.950265 13 H 3.837558 3.227425 4.221699 2.154837 3.466872 14 C 4.226401 3.431111 5.599382 2.454750 1.340325 15 H 4.865681 3.807143 6.220633 2.715113 2.135244 16 H 4.820679 4.239353 6.208147 3.464759 2.137156 17 C 3.655873 3.979296 4.746606 3.779456 2.491974 18 H 4.414131 4.519756 5.620921 4.233183 2.779625 19 H 4.037215 4.674784 4.890951 4.652918 3.490290 6 7 8 9 10 6 C 0.000000 7 C 1.477931 0.000000 8 C 2.482655 1.380642 0.000000 9 C 2.893105 2.425528 1.420564 0.000000 10 H 3.487197 3.838968 3.402360 2.160249 0.000000 11 H 2.194974 1.091789 2.148621 3.418042 4.921272 12 H 3.465825 2.153246 1.092116 2.170745 4.297955 13 H 3.977622 3.400347 2.173717 1.086000 2.516149 14 C 2.497436 3.769146 4.173739 3.647959 2.688443 15 H 3.495193 4.639759 4.818769 4.004780 2.506251 16 H 2.788818 4.228021 4.874977 4.566811 3.767001 17 C 1.341582 2.458314 3.675525 4.223114 4.662329 18 H 2.137808 3.464296 4.589639 4.920768 4.953820 19 H 2.135458 2.727780 4.049566 4.877518 5.603186 11 12 13 14 15 11 H 0.000000 12 H 2.487542 0.000000 13 H 4.303262 2.486821 0.000000 14 C 4.666880 5.253055 4.509526 0.000000 15 H 5.608513 5.875289 4.678443 1.080827 0.000000 16 H 4.960588 5.938762 5.486962 1.080947 1.802999 17 C 2.668978 4.541616 5.303737 2.975483 4.055780 18 H 3.748126 5.517350 5.989476 2.745359 3.773765 19 H 2.483960 4.730028 5.936564 4.054051 5.134607 16 17 18 19 16 H 0.000000 17 C 2.748567 0.000000 18 H 2.147088 1.079446 0.000000 19 H 3.773455 1.079334 1.799263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5526775 0.9380568 0.8570229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4270161729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= 0.008345 0.000050 -0.007841 Rot= 0.999999 -0.000731 0.000756 0.000748 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613056136126E-02 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.50D-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=5.42D-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=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.22D-09 Max=4.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002367521 -0.000225426 -0.002280958 2 8 0.002400639 0.001020213 -0.003234208 3 8 0.000280583 0.000502773 -0.000139280 4 6 -0.002884470 -0.001160197 0.002448233 5 6 -0.000322096 -0.000332762 0.000414810 6 6 -0.000128185 -0.000159194 0.000261198 7 6 -0.001686510 0.000449931 0.002353596 8 6 0.000100035 0.000081767 0.000268163 9 6 -0.000153862 -0.000288428 0.000260835 10 1 -0.000292530 -0.000124394 0.000240680 11 1 -0.000125166 0.000026349 0.000152997 12 1 0.000063337 -0.000025470 -0.000135571 13 1 0.000104689 0.000078087 -0.000094025 14 6 0.000077089 0.000223961 -0.000188459 15 1 -0.000029873 0.000016431 0.000031526 16 1 0.000076140 0.000031317 -0.000116653 17 6 0.000114712 -0.000104778 -0.000179296 18 1 0.000046130 -0.000001344 -0.000071958 19 1 -0.000008185 -0.000008835 0.000008371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234208 RMS 0.000972477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007115 at pt 16 Maximum DWI gradient std dev = 0.044857916 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.30309 # 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 16 0 1.355987 0.371062 -0.783126 2 8 0 0.627617 -0.820455 -1.180210 3 8 0 2.709944 0.493453 -0.350386 4 6 0 -0.768603 -1.568804 0.109698 5 6 0 -1.614461 -0.377124 -0.156549 6 6 0 -1.105739 0.914249 0.380236 7 6 0 0.132201 0.826266 1.182508 8 6 0 0.520422 -0.364767 1.749491 9 6 0 0.063231 -1.601063 1.201825 10 1 0 -0.970704 -2.462584 -0.482142 11 1 0 0.556532 1.769992 1.530778 12 1 0 1.272727 -0.389379 2.540692 13 1 0 0.487087 -2.532679 1.565878 14 6 0 -2.782381 -0.508899 -0.801503 15 1 0 -3.143520 -1.450590 -1.190068 16 1 0 -3.460520 0.312243 -0.985480 17 6 0 -1.727523 2.088204 0.191698 18 1 0 -2.644170 2.196385 -0.368231 19 1 0 -1.368368 3.022968 0.594562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451864 0.000000 3 O 1.426690 2.598278 0.000000 4 C 3.012324 2.042870 4.069997 0.000000 5 C 3.126650 2.504264 4.415423 1.485417 0.000000 6 C 2.776429 2.906666 3.907725 2.520397 1.488146 7 C 2.359784 2.922253 3.017497 2.774658 2.508395 8 C 2.766544 2.966865 3.152782 2.408363 2.861969 9 C 3.082293 2.569430 3.715031 1.373219 2.481503 10 H 3.678809 2.395520 4.722572 1.090854 2.206712 11 H 2.819625 3.750323 3.131375 3.863031 3.488609 12 H 3.410714 3.800934 3.347136 3.386415 3.951090 13 H 3.834647 3.239206 4.215524 2.150878 3.468382 14 C 4.230929 3.445079 5.601237 2.451323 1.340660 15 H 4.871302 3.823433 6.224742 2.709907 2.135067 16 H 4.821115 4.246621 6.205708 3.461815 2.137823 17 C 3.661543 3.986115 4.746388 3.781528 2.492369 18 H 4.416469 4.523850 5.618437 4.233534 2.779938 19 H 4.043852 4.680349 4.891217 4.656090 3.490753 6 7 8 9 10 6 C 0.000000 7 C 1.477794 0.000000 8 C 2.480956 1.375044 0.000000 9 C 2.892801 2.428386 1.427371 0.000000 10 H 3.487826 3.847595 3.406535 2.155687 0.000000 11 H 2.195265 1.091773 2.146238 3.422802 4.929401 12 H 3.467581 2.150176 1.092048 2.173390 4.297522 13 H 3.977959 3.399328 2.175929 1.086323 2.514847 14 C 2.496595 3.770113 4.175746 3.647418 2.683477 15 H 3.494405 4.641501 4.821254 4.003379 2.499284 16 H 2.787936 4.227533 4.877121 4.567479 3.761940 17 C 1.341765 2.456168 3.673832 4.223488 4.662243 18 H 2.137954 3.462694 4.588997 4.920946 4.951712 19 H 2.135791 2.724497 4.046991 4.878515 5.604347 11 12 13 14 15 11 H 0.000000 12 H 2.489126 0.000000 13 H 4.303375 2.482183 0.000000 14 C 4.667036 5.256278 4.515485 0.000000 15 H 5.609415 5.877753 4.684812 1.080826 0.000000 16 H 4.959163 5.943887 5.494234 1.080738 1.802755 17 C 2.666702 4.545073 5.305227 2.973907 4.054305 18 H 3.746003 5.521783 5.992462 2.743244 3.771630 19 H 2.480259 4.733594 5.937287 4.052471 5.133107 16 17 18 19 16 H 0.000000 17 C 2.746465 0.000000 18 H 2.144158 1.079568 0.000000 19 H 3.771162 1.079386 1.799412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5454762 0.9332952 0.8547339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0328527476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000028 -0.000018 0.000015 Rot= 1.000000 0.000031 -0.000008 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535193259986E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.00D-07 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-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 16 0.003676486 -0.000601108 -0.003848864 2 8 0.003879703 0.001792080 -0.005101759 3 8 0.000546020 0.000875952 -0.000173293 4 6 -0.004332943 -0.001792462 0.004080908 5 6 -0.000550349 -0.000470232 0.000810537 6 6 -0.000331900 -0.000294684 0.000544352 7 6 -0.002617904 0.000399182 0.003771915 8 6 0.000088021 0.000314083 0.000364743 9 6 -0.000382023 -0.000430820 0.000219958 10 1 -0.000451743 -0.000182078 0.000383616 11 1 -0.000203081 0.000041554 0.000249667 12 1 0.000130522 -0.000039702 -0.000163313 13 1 0.000176739 0.000072902 -0.000118552 14 6 0.000063146 0.000392258 -0.000383738 15 1 -0.000052636 0.000031447 0.000034764 16 1 0.000121542 0.000061327 -0.000194705 17 6 0.000170868 -0.000154808 -0.000349923 18 1 0.000081281 0.000000109 -0.000127469 19 1 -0.000011750 -0.000015002 0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.005101759 RMS 0.001552612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004742 at pt 14 Maximum DWI gradient std dev = 0.026307803 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 0.60617 # 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 16 0 1.361767 0.369835 -0.789563 2 8 0 0.640250 -0.814319 -1.196503 3 8 0 2.711965 0.496417 -0.350834 4 6 0 -0.786496 -1.576496 0.128037 5 6 0 -1.616819 -0.378952 -0.152767 6 6 0 -1.107464 0.912830 0.382801 7 6 0 0.121225 0.826958 1.199057 8 6 0 0.520748 -0.362151 1.750950 9 6 0 0.060825 -1.603292 1.201730 10 1 0 -0.992172 -2.470046 -0.462654 11 1 0 0.546306 1.771802 1.543306 12 1 0 1.280796 -0.391471 2.534465 13 1 0 0.496838 -2.531425 1.561214 14 6 0 -2.782338 -0.507166 -0.803378 15 1 0 -3.146294 -1.449028 -1.188882 16 1 0 -3.454931 0.316359 -0.995828 17 6 0 -1.726830 2.087588 0.190052 18 1 0 -2.640216 2.196435 -0.375249 19 1 0 -1.368835 3.022290 0.594214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445132 0.000000 3 O 1.425322 2.593297 0.000000 4 C 3.040597 2.090676 4.094572 0.000000 5 C 3.136585 2.524538 4.420845 1.484048 0.000000 6 C 2.786823 2.920916 3.911478 2.522829 1.488279 7 C 2.387994 2.949896 3.036998 2.783456 2.510467 8 C 2.774405 2.984328 3.155324 2.411922 2.862449 9 C 3.090457 2.590315 3.721260 1.368023 2.479548 10 H 3.703083 2.438190 4.746899 1.090711 2.204289 11 H 2.841261 3.768740 3.147134 3.871750 3.490203 12 H 3.411057 3.809098 3.340890 3.386573 3.951904 13 H 3.832958 3.251772 4.210765 2.147751 3.469642 14 C 4.235909 3.458757 5.603512 2.448344 1.340958 15 H 4.877534 3.839379 6.229469 2.705397 2.134923 16 H 4.821408 4.253141 6.203148 3.459265 2.138426 17 C 3.667390 3.993328 4.746292 3.783330 2.492679 18 H 4.418596 4.527754 5.615737 4.233744 2.780190 19 H 4.050499 4.686433 4.891429 4.658892 3.491121 6 7 8 9 10 6 C 0.000000 7 C 1.477609 0.000000 8 C 2.479614 1.370468 0.000000 9 C 2.892475 2.431001 1.433040 0.000000 10 H 3.488831 3.856316 3.410600 2.151799 0.000000 11 H 2.195350 1.091756 2.144184 3.426897 4.938023 12 H 3.469099 2.147670 1.091984 2.175551 4.297626 13 H 3.978107 3.398673 2.177687 1.086631 2.513357 14 C 2.495719 3.770983 4.178038 3.647674 2.678374 15 H 3.493621 4.643173 4.824015 4.003054 2.492013 16 H 2.786933 4.226953 4.879671 4.568901 3.756795 17 C 1.341947 2.454097 3.672769 4.223955 4.662379 18 H 2.138133 3.461137 4.588985 4.921424 4.949721 19 H 2.136079 2.721323 4.045121 4.879448 5.605765 11 12 13 14 15 11 H 0.000000 12 H 2.490305 0.000000 13 H 4.303549 2.478147 0.000000 14 C 4.666958 5.259624 4.521274 0.000000 15 H 5.610160 5.880551 4.691165 1.080825 0.000000 16 H 4.957360 5.949042 5.501347 1.080560 1.802531 17 C 2.664239 4.548387 5.306606 2.972162 4.052653 18 H 3.743674 5.526123 5.995304 2.740976 3.769286 19 H 2.476341 4.736970 5.937978 4.050718 5.131421 16 17 18 19 16 H 0.000000 17 C 2.744066 0.000000 18 H 2.140927 1.079670 0.000000 19 H 3.768567 1.079433 1.799529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5379679 0.9282545 0.8522855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6168568754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430933121669E-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=8.23D-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=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004607393 -0.000638158 -0.004802987 2 8 0.004465331 0.001935751 -0.006246603 3 8 0.000799237 0.001177545 -0.000138224 4 6 -0.004963093 -0.001978940 0.004830922 5 6 -0.000833928 -0.000563152 0.001170725 6 6 -0.000549954 -0.000403507 0.000860091 7 6 -0.003123915 0.000332564 0.004456057 8 6 0.000101275 0.000308514 0.000462194 9 6 -0.000431968 -0.000464378 0.000313568 10 1 -0.000566822 -0.000213391 0.000505653 11 1 -0.000275439 0.000042179 0.000336089 12 1 0.000151387 -0.000041803 -0.000161805 13 1 0.000187006 0.000064572 -0.000117682 14 6 0.000040151 0.000528640 -0.000551214 15 1 -0.000069233 0.000045602 0.000028085 16 1 0.000157715 0.000085709 -0.000255279 17 6 0.000206132 -0.000199672 -0.000504331 18 1 0.000110467 0.000000509 -0.000173953 19 1 -0.000011742 -0.000018584 -0.000011307 ------------------------------------------------------------------- Cartesian Forces: Max 0.006246603 RMS 0.001861246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003331 at pt 67 Maximum DWI gradient std dev = 0.014774448 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.90928 # 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 16 0 1.367951 0.368807 -0.796250 2 8 0 0.652313 -0.808922 -1.213306 3 8 0 2.714332 0.499755 -0.351113 4 6 0 -0.803792 -1.583482 0.145871 5 6 0 -1.619897 -0.380861 -0.148219 6 6 0 -1.109748 0.911233 0.386173 7 6 0 0.110157 0.827434 1.215282 8 6 0 0.521114 -0.360221 1.752611 9 6 0 0.058782 -1.605247 1.202237 10 1 0 -1.015550 -2.478092 -0.440946 11 1 0 0.534483 1.773256 1.557678 12 1 0 1.288126 -0.393302 2.529064 13 1 0 0.505212 -2.530446 1.557285 14 6 0 -2.782358 -0.505211 -0.805574 15 1 0 -3.149284 -1.447073 -1.188247 16 1 0 -3.448747 0.320973 -1.007208 17 6 0 -1.726098 2.086900 0.188094 18 1 0 -2.635714 2.196489 -0.383269 19 1 0 -1.369185 3.021604 0.593313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439833 0.000000 3 O 1.424091 2.589968 0.000000 4 C 3.068468 2.137182 4.118746 0.000000 5 C 3.147886 2.545699 4.427436 1.482840 0.000000 6 C 2.798454 2.936346 3.916184 2.524868 1.488400 7 C 2.416329 2.978193 3.056582 2.791319 2.512409 8 C 2.783039 3.002534 3.158388 2.415235 2.863129 9 C 3.099156 2.611755 3.727717 1.363971 2.478067 10 H 3.729900 2.482828 4.773643 1.090653 2.202113 11 H 2.864983 3.789444 3.164969 3.879675 3.491656 12 H 3.412462 3.818682 3.335721 3.387072 3.952796 13 H 3.832639 3.265190 4.207649 2.145303 3.470670 14 C 4.241351 3.472095 5.606254 2.445943 1.341228 15 H 4.884311 3.854867 6.234816 2.701817 2.134828 16 H 4.821553 4.258853 6.200481 3.457214 2.138954 17 C 3.673407 4.000818 4.746283 3.784725 2.492836 18 H 4.420443 4.531288 5.612748 4.233688 2.780264 19 H 4.057109 4.692894 4.891501 4.661190 3.491346 6 7 8 9 10 6 C 0.000000 7 C 1.477367 0.000000 8 C 2.478600 1.366796 0.000000 9 C 2.892075 2.433259 1.437621 0.000000 10 H 3.490061 3.864817 3.414441 2.148511 0.000000 11 H 2.195224 1.091727 2.142405 3.430294 4.946824 12 H 3.470388 2.145654 1.091916 2.177285 4.298166 13 H 3.978035 3.398293 2.179056 1.086901 2.511651 14 C 2.494834 3.771796 4.180701 3.648761 2.673354 15 H 3.492866 4.644813 4.827185 4.003888 2.484810 16 H 2.785827 4.226317 4.882665 4.571075 3.751782 17 C 1.342131 2.452184 3.672340 4.224481 4.662588 18 H 2.138339 3.459695 4.589587 4.922127 4.947724 19 H 2.136324 2.718397 4.044001 4.880331 5.607264 11 12 13 14 15 11 H 0.000000 12 H 2.491092 0.000000 13 H 4.303802 2.474812 0.000000 14 C 4.666670 5.263190 4.526897 0.000000 15 H 5.610772 5.883829 4.697552 1.080822 0.000000 16 H 4.955188 5.954273 5.508267 1.080422 1.802343 17 C 2.661647 4.551604 5.307855 2.970202 4.050770 18 H 3.741197 5.530391 5.997924 2.738436 3.766601 19 H 2.472312 4.740255 5.938676 4.048749 5.129501 16 17 18 19 16 H 0.000000 17 C 2.741306 0.000000 18 H 2.137260 1.079753 0.000000 19 H 3.765588 1.079472 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5302045 0.9229362 0.8496962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1810260652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314188761752E-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=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.62D-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 16 0.005138696 -0.000619372 -0.005316080 2 8 0.004570193 0.001865720 -0.006776258 3 8 0.000976621 0.001393187 -0.000083181 4 6 -0.005050174 -0.001918556 0.005059682 5 6 -0.001088540 -0.000604720 0.001459389 6 6 -0.000759495 -0.000477633 0.001147634 7 6 -0.003311249 0.000213478 0.004659055 8 6 0.000106678 0.000233491 0.000526301 9 6 -0.000427182 -0.000443349 0.000411600 10 1 -0.000628359 -0.000219332 0.000587682 11 1 -0.000325714 0.000034566 0.000394910 12 1 0.000150209 -0.000038521 -0.000144668 13 1 0.000170165 0.000051356 -0.000102610 14 6 0.000020434 0.000624719 -0.000681330 15 1 -0.000076968 0.000058451 0.000011988 16 1 0.000182657 0.000099980 -0.000291171 17 6 0.000228695 -0.000233266 -0.000628161 18 1 0.000131678 -0.000000809 -0.000206369 19 1 -0.000008344 -0.000019390 -0.000028414 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776258 RMS 0.001987360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002199 at pt 45 Maximum DWI gradient std dev = 0.010093324 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.21242 # 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 16 0 1.374480 0.367889 -0.803173 2 8 0 0.663874 -0.804076 -1.230455 3 8 0 2.716971 0.503448 -0.351246 4 6 0 -0.820423 -1.589773 0.163246 5 6 0 -1.623667 -0.382822 -0.142943 6 6 0 -1.112603 0.909474 0.390344 7 6 0 0.099084 0.827618 1.231128 8 6 0 0.521494 -0.358867 1.754434 9 6 0 0.057000 -1.606977 1.203248 10 1 0 -1.040243 -2.486409 -0.417479 11 1 0 0.521365 1.774313 1.573531 12 1 0 1.294771 -0.394910 2.524418 13 1 0 0.512276 -2.529748 1.554075 14 6 0 -2.782415 -0.503067 -0.808078 15 1 0 -3.152334 -1.444720 -1.188352 16 1 0 -3.442060 0.325978 -1.019358 17 6 0 -1.725319 2.086146 0.185839 18 1 0 -2.630733 2.196494 -0.392142 19 1 0 -1.369335 3.020948 0.591730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435629 0.000000 3 O 1.422989 2.588017 0.000000 4 C 3.095804 2.182398 4.142394 0.000000 5 C 3.160436 2.567680 4.435087 1.481783 0.000000 6 C 2.811295 2.952815 3.921792 2.526495 1.488492 7 C 2.444661 3.006793 3.076089 2.798150 2.514181 8 C 2.792331 3.021265 3.161897 2.418213 2.863971 9 C 3.108307 2.633601 3.734406 1.360798 2.476979 10 H 3.758545 2.528871 4.802113 1.090651 2.200189 11 H 2.890425 3.811920 3.184423 3.886692 3.492946 12 H 3.414833 3.829428 3.331538 3.387754 3.953763 13 H 3.833577 3.279410 4.206092 2.143373 3.471514 14 C 4.247159 3.485100 5.609368 2.444138 1.341477 15 H 4.891416 3.869837 6.240580 2.699197 2.134790 16 H 4.821571 4.263834 6.197703 3.455666 2.139405 17 C 3.679579 4.008430 4.746297 3.785726 2.492836 18 H 4.422043 4.534382 5.609457 4.233378 2.780135 19 H 4.063619 4.699480 4.891310 4.663009 3.491430 6 7 8 9 10 6 C 0.000000 7 C 1.477093 0.000000 8 C 2.477842 1.363828 0.000000 9 C 2.891592 2.435118 1.441298 0.000000 10 H 3.491394 3.872822 3.417992 2.145717 0.000000 11 H 2.194932 1.091692 2.140837 3.433055 4.955451 12 H 3.471475 2.144025 1.091848 2.178686 4.299002 13 H 3.977782 3.398078 2.180128 1.087136 2.509824 14 C 2.493944 3.772548 4.183668 3.650524 2.668591 15 H 3.492136 4.646410 4.830743 4.005734 2.477960 16 H 2.784617 4.225639 4.885969 4.573807 3.747065 17 C 1.342312 2.450504 3.672431 4.225037 4.662786 18 H 2.138556 3.458428 4.590663 4.922963 4.945692 19 H 2.136538 2.715839 4.043546 4.881196 5.608724 11 12 13 14 15 11 H 0.000000 12 H 2.491561 0.000000 13 H 4.304115 2.472125 0.000000 14 C 4.666206 5.266941 4.532349 0.000000 15 H 5.611259 5.887572 4.703994 1.080814 0.000000 16 H 4.952724 5.959496 5.514934 1.080317 1.802185 17 C 2.659044 4.554727 5.308990 2.968053 4.048676 18 H 3.738693 5.534553 6.000302 2.735623 3.763569 19 H 2.468355 4.743504 5.939428 4.046596 5.127374 16 17 18 19 16 H 0.000000 17 C 2.738227 0.000000 18 H 2.133185 1.079820 0.000000 19 H 3.762267 1.079504 1.799682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223008 0.9174013 0.8470022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7321378643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193835480451E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.33D-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=3.32D-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 16 0.005374103 -0.000596889 -0.005520656 2 8 0.004423526 0.001722407 -0.006888589 3 8 0.001073966 0.001531039 -0.000030607 4 6 -0.004846191 -0.001743387 0.004988311 5 6 -0.001289102 -0.000610204 0.001664719 6 6 -0.000936421 -0.000518828 0.001377708 7 6 -0.003296152 0.000082697 0.004574675 8 6 0.000101256 0.000139851 0.000560713 9 6 -0.000407218 -0.000402442 0.000494676 10 1 -0.000645235 -0.000206717 0.000630984 11 1 -0.000353189 0.000022431 0.000425207 12 1 0.000138755 -0.000033592 -0.000123321 13 1 0.000142677 0.000038044 -0.000083050 14 6 0.000011974 0.000679057 -0.000769639 15 1 -0.000076383 0.000068219 -0.000009318 16 1 0.000196567 0.000105734 -0.000305478 17 6 0.000244411 -0.000255641 -0.000714844 18 1 0.000144734 -0.000003536 -0.000224212 19 1 -0.000002077 -0.000018242 -0.000047280 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888589 RMS 0.002001397 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= -0.0004030515 Current lowest Hessian eigenvalue = 0.0000625976 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001369 at pt 45 Maximum DWI gradient std dev = 0.007784196 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.51557 # 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 16 0 1.381298 0.367019 -0.810309 2 8 0 0.675021 -0.799624 -1.247824 3 8 0 2.719808 0.507467 -0.351260 4 6 0 -0.836405 -1.595419 0.180219 5 6 0 -1.628076 -0.384809 -0.136999 6 6 0 -1.116010 0.907579 0.395266 7 6 0 0.088074 0.827484 1.246567 8 6 0 0.521856 -0.357986 1.756388 9 6 0 0.055374 -1.608531 1.204685 10 1 0 -1.065693 -2.494721 -0.392733 11 1 0 0.507294 1.774959 1.590457 12 1 0 1.300817 -0.396340 2.520412 13 1 0 0.518154 -2.529317 1.551520 14 6 0 -2.782480 -0.500778 -0.810855 15 1 0 -3.155278 -1.442008 -1.189324 16 1 0 -3.434978 0.331243 -1.032006 17 6 0 -1.724481 2.085333 0.183320 18 1 0 -2.625360 2.196410 -0.401670 19 1 0 -1.369199 3.020354 0.589387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432237 0.000000 3 O 1.421992 2.587174 0.000000 4 C 3.122581 2.226434 4.165483 0.000000 5 C 3.174102 2.590417 4.443665 1.480859 0.000000 6 C 2.825273 2.970199 3.928217 2.527730 1.488551 7 C 2.472892 3.035454 3.095397 2.803965 2.515767 8 C 2.802179 3.040362 3.165783 2.420831 2.864934 9 C 3.117863 2.655766 3.741339 1.358298 2.476209 10 H 3.788362 2.575775 4.831653 1.090684 2.198500 11 H 2.917166 3.835681 3.204999 3.892781 3.494067 12 H 3.418026 3.841076 3.328198 3.388512 3.954792 13 H 3.835625 3.294355 4.205938 2.141837 3.472221 14 C 4.253248 3.497794 5.612750 2.442882 1.341708 15 H 4.898648 3.884233 6.246554 2.697471 2.134807 16 H 4.821509 4.268200 6.194826 3.454576 2.139782 17 C 3.685888 4.016064 4.746276 3.786373 2.492690 18 H 4.423457 4.537038 5.605880 4.232838 2.779806 19 H 4.069960 4.705998 4.890746 4.664402 3.491388 6 7 8 9 10 6 C 0.000000 7 C 1.476803 0.000000 8 C 2.477279 1.361405 0.000000 9 C 2.891039 2.436594 1.444246 0.000000 10 H 3.492724 3.880146 3.421209 2.143331 0.000000 11 H 2.194526 1.091656 2.139439 3.435266 4.963617 12 H 3.472392 2.142702 1.091780 2.179833 4.299999 13 H 3.977395 3.397953 2.180978 1.087340 2.507965 14 C 2.493054 3.773241 4.186856 3.652798 2.664206 15 H 3.491431 4.647956 4.834629 4.008403 2.471665 16 H 2.783322 4.224932 4.889450 4.576906 3.742760 17 C 1.342484 2.449089 3.672926 4.225601 4.662911 18 H 2.138768 3.457365 4.592072 4.923848 4.943617 19 H 2.136728 2.713708 4.043657 4.882067 5.610056 11 12 13 14 15 11 H 0.000000 12 H 2.491794 0.000000 13 H 4.304466 2.470001 0.000000 14 C 4.665607 5.270822 4.537617 0.000000 15 H 5.611638 5.891718 4.710474 1.080801 0.000000 16 H 4.950065 5.964630 5.521292 1.080241 1.802054 17 C 2.656536 4.557755 5.310027 2.965758 4.046414 18 H 3.736269 5.538572 6.002427 2.732571 3.760225 19 H 2.464625 4.746751 5.940257 4.044306 5.125091 16 17 18 19 16 H 0.000000 17 C 2.734896 0.000000 18 H 2.128768 1.079877 0.000000 19 H 3.758680 1.079527 1.799727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5143382 0.9117049 0.8442301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2754936750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.751741274883E-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=4.60D-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 16 0.005401487 -0.000581108 -0.005517074 2 8 0.004165915 0.001569871 -0.006740361 3 8 0.001104849 0.001602653 0.000010440 4 6 -0.004510261 -0.001532972 0.004760505 5 6 -0.001428050 -0.000591793 0.001789183 6 6 -0.001068952 -0.000531276 0.001537936 7 6 -0.003160694 -0.000036414 0.004333788 8 6 0.000083518 0.000055151 0.000571266 9 6 -0.000394762 -0.000359844 0.000555634 10 1 -0.000629948 -0.000183386 0.000642020 11 1 -0.000360897 0.000009141 0.000431539 12 1 0.000123701 -0.000028754 -0.000103430 13 1 0.000113645 0.000026515 -0.000063999 14 6 0.000015739 0.000694532 -0.000816490 15 1 -0.000069388 0.000074005 -0.000031358 16 1 0.000201218 0.000104630 -0.000303185 17 6 0.000256300 -0.000267868 -0.000762306 18 1 0.000150552 -0.000006968 -0.000229146 19 1 0.000006028 -0.000016113 -0.000064960 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740361 RMS 0.001949980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006322505 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.81873 # 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 16 0 1.388362 0.366162 -0.817632 2 8 0 0.685851 -0.795443 -1.265336 3 8 0 2.722780 0.511776 -0.351180 4 6 0 -0.851803 -1.600499 0.196851 5 6 0 -1.633055 -0.386801 -0.130466 6 6 0 -1.119926 0.905581 0.400859 7 6 0 0.077180 0.827042 1.261589 8 6 0 0.522159 -0.357487 1.758448 9 6 0 0.053796 -1.609957 1.206490 10 1 0 -1.091439 -2.502824 -0.367147 11 1 0 0.492605 1.775202 1.608072 12 1 0 1.306350 -0.397636 2.516911 13 1 0 0.522983 -2.529125 1.549547 14 6 0 -2.782523 -0.498405 -0.813855 15 1 0 -3.157971 -1.439013 -1.191195 16 1 0 -3.427612 0.336629 -1.044908 17 6 0 -1.723574 2.084475 0.180593 18 1 0 -2.619692 2.196216 -0.411630 19 1 0 -1.368708 3.019838 0.586276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429435 0.000000 3 O 1.421074 2.587196 0.000000 4 C 3.148852 2.269469 4.188042 0.000000 5 C 3.188747 2.613856 4.453028 1.480052 0.000000 6 C 2.840282 2.988398 3.935357 2.528626 1.488577 7 C 2.500953 3.064031 3.114421 2.808849 2.517168 8 C 2.812501 3.059717 3.169997 2.423105 2.865973 9 C 3.127808 2.678219 3.748542 1.356308 2.475687 10 H 3.818825 2.623100 4.861721 1.090737 2.197024 11 H 2.944794 3.860315 3.226235 3.897991 3.495025 12 H 3.421884 3.853397 3.325545 3.389275 3.955860 13 H 3.838633 3.309947 4.207012 2.140601 3.472823 14 C 4.259551 3.510226 5.616307 2.442092 1.341922 15 H 4.905848 3.898032 6.252554 2.696508 2.134869 16 H 4.821424 4.272090 6.191870 3.453870 2.140091 17 C 3.692316 4.023676 4.746180 3.786725 2.492420 18 H 4.424752 4.539322 5.602053 4.232106 2.779295 19 H 4.076075 4.712329 4.889731 4.665443 3.491245 6 7 8 9 10 6 C 0.000000 7 C 1.476512 0.000000 8 C 2.476859 1.359405 0.000000 9 C 2.890432 2.437734 1.446617 0.000000 10 H 3.493976 3.886702 3.424079 2.141287 0.000000 11 H 2.194051 1.091620 2.138188 3.437022 4.971135 12 H 3.473165 2.141618 1.091712 2.180784 4.301046 13 H 3.976914 3.397870 2.181663 1.087518 2.506146 14 C 2.492175 3.773881 4.190170 3.655413 2.660264 15 H 3.490757 4.649447 4.838744 4.011678 2.466030 16 H 2.781971 4.224216 4.892983 4.580195 3.738924 17 C 1.342646 2.447939 3.673707 4.226149 4.662931 18 H 2.138965 3.456503 4.593676 4.924713 4.941509 19 H 2.136902 2.712009 4.044216 4.882948 5.611211 11 12 13 14 15 11 H 0.000000 12 H 2.491865 0.000000 13 H 4.304832 2.468340 0.000000 14 C 4.664920 5.274755 4.542672 0.000000 15 H 5.611931 5.896158 4.716931 1.080782 0.000000 16 H 4.947312 5.969598 5.527291 1.080188 1.801946 17 C 2.654203 4.560669 5.310967 2.963372 4.044041 18 H 3.734011 5.542403 6.004288 2.729337 3.756641 19 H 2.461234 4.749991 5.941160 4.041940 5.122716 16 17 18 19 16 H 0.000000 17 C 2.731404 0.000000 18 H 2.124109 1.079926 0.000000 19 H 3.754924 1.079542 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063703 0.9058936 0.8413969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8148983542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387809709366E-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=1.43D-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=7.61D-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 16 0.005290350 -0.000564439 -0.005377314 2 8 0.003874359 0.001428179 -0.006445013 3 8 0.001088740 0.001620678 0.000038585 4 6 -0.004132412 -0.001327338 0.004459475 5 6 -0.001508633 -0.000558902 0.001843506 6 6 -0.001154571 -0.000520878 0.001628794 7 6 -0.002959681 -0.000132084 0.004016361 8 6 0.000053917 -0.000011869 0.000564523 9 6 -0.000397830 -0.000322173 0.000596823 10 1 -0.000594805 -0.000156005 0.000629401 11 1 -0.000353634 -0.000003135 0.000420396 12 1 0.000108041 -0.000024656 -0.000086940 13 1 0.000086763 0.000017341 -0.000047283 14 6 0.000028496 0.000676846 -0.000825687 15 1 -0.000058462 0.000075674 -0.000050493 16 1 0.000198837 0.000098525 -0.000289676 17 6 0.000265207 -0.000271570 -0.000772449 18 1 0.000150563 -0.000010321 -0.000223864 19 1 0.000014755 -0.000013873 -0.000079146 ------------------------------------------------------------------- Cartesian Forces: Max 0.006445013 RMS 0.001862152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005506283 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 2.12191 # 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 16 0 1.395634 0.365306 -0.825116 2 8 0 0.696468 -0.791443 -1.282954 3 8 0 2.725840 0.516332 -0.351031 4 6 0 -0.866707 -1.605100 0.213195 5 6 0 -1.638529 -0.388781 -0.123429 6 6 0 -1.124292 0.903516 0.407023 7 6 0 0.066440 0.826322 1.276189 8 6 0 0.522353 -0.357295 1.760591 9 6 0 0.052159 -1.611295 1.208626 10 1 0 -1.117152 -2.510589 -0.341074 11 1 0 0.477588 1.775065 1.626049 12 1 0 1.311433 -0.398839 2.513794 13 1 0 0.526872 -2.529141 1.548095 14 6 0 -2.782523 -0.496014 -0.817015 15 1 0 -3.160310 -1.435837 -1.193908 16 1 0 -3.420059 0.342003 -1.057863 17 6 0 -1.722592 2.083583 0.177727 18 1 0 -2.613817 2.195910 -0.421803 19 1 0 -1.367814 3.019399 0.582463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427066 0.000000 3 O 1.420216 2.587877 0.000000 4 C 3.174709 2.311713 4.210133 0.000000 5 C 3.204240 2.637962 4.463042 1.479343 0.000000 6 C 2.856198 3.007337 3.943105 2.529244 1.488574 7 C 2.528789 3.092460 3.133105 2.812923 2.518398 8 C 2.823234 3.079279 3.174511 2.425065 2.867043 9 C 3.138149 2.700974 3.756047 1.354709 2.475346 10 H 3.849566 2.670546 4.891925 1.090801 2.195739 11 H 2.972951 3.885507 3.247751 3.902410 3.495834 12 H 3.426271 3.866215 3.323448 3.390003 3.956934 13 H 3.842487 3.326138 4.209162 2.139596 3.473340 14 C 4.266021 3.522465 5.619969 2.441671 1.342119 15 H 4.912917 3.911254 6.258448 2.696146 2.134964 16 H 4.821370 4.275647 6.188867 3.453463 2.140342 17 C 3.698852 4.031280 4.745989 3.786844 2.492057 18 H 4.425999 4.541349 5.598029 4.231229 2.778641 19 H 4.081927 4.718427 4.888226 4.666204 3.491026 6 7 8 9 10 6 C 0.000000 7 C 1.476229 0.000000 8 C 2.476537 1.357738 0.000000 9 C 2.889789 2.438595 1.448538 0.000000 10 H 3.495113 3.892480 3.426608 2.139530 0.000000 11 H 2.193546 1.091585 2.137070 3.438410 4.977911 12 H 3.473813 2.140723 1.091645 2.181578 4.302068 13 H 3.976371 3.397803 2.182221 1.087673 2.504419 14 C 2.491322 3.774476 4.193507 3.658209 2.656783 15 H 3.490118 4.650878 4.842967 4.015335 2.461080 16 H 2.780599 4.223510 4.896459 4.583519 3.735566 17 C 1.342795 2.447031 3.674660 4.226656 4.662846 18 H 2.139140 3.455825 4.595353 4.925499 4.939399 19 H 2.137063 2.710706 4.045094 4.883823 5.612176 11 12 13 14 15 11 H 0.000000 12 H 2.491836 0.000000 13 H 4.305194 2.467043 0.000000 14 C 4.664192 5.278656 4.547466 0.000000 15 H 5.612161 5.900756 4.723262 1.080759 0.000000 16 H 4.944563 5.974329 5.532879 1.080154 1.801858 17 C 2.652097 4.563436 5.311801 2.960960 4.041625 18 H 3.731970 5.545994 6.005875 2.726006 3.752917 19 H 2.458241 4.753184 5.942102 4.039562 5.120319 16 17 18 19 16 H 0.000000 17 C 2.727852 0.000000 18 H 2.119332 1.079970 0.000000 19 H 3.751110 1.079551 1.799780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984291 0.9000031 0.8385106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3527520512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146424598142E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005091069 -0.000538920 -0.005152557 2 8 0.003588684 0.001300818 -0.006077642 3 8 0.001043376 0.001596997 0.000055776 4 6 -0.003757906 -0.001143002 0.004131125 5 6 -0.001539192 -0.000518123 0.001840882 6 6 -0.001196673 -0.000494028 0.001657991 7 6 -0.002727541 -0.000201583 0.003668539 8 6 0.000014248 -0.000060792 0.000546637 9 6 -0.000416926 -0.000290730 0.000623358 10 1 -0.000549407 -0.000128824 0.000601262 11 1 -0.000336152 -0.000013310 0.000397799 12 1 0.000092825 -0.000021354 -0.000073793 13 1 0.000062919 0.000010356 -0.000032953 14 6 0.000045320 0.000633359 -0.000802901 15 1 -0.000045989 0.000073690 -0.000064449 16 1 0.000191567 0.000089070 -0.000269523 17 6 0.000270536 -0.000268524 -0.000749826 18 1 0.000146242 -0.000013001 -0.000211243 19 1 0.000022999 -0.000012101 -0.000088482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077642 RMS 0.001755557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156176 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 2.42510 # 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 16 0 1.403085 0.364456 -0.832741 2 8 0 0.706979 -0.787566 -1.300672 3 8 0 2.728955 0.521090 -0.350829 4 6 0 -0.881210 -1.609304 0.229299 5 6 0 -1.644421 -0.390736 -0.115977 6 6 0 -1.129041 0.901416 0.413652 7 6 0 0.055885 0.825365 1.290363 8 6 0 0.522389 -0.357351 1.762805 9 6 0 0.050364 -1.612575 1.211075 10 1 0 -1.142620 -2.517951 -0.314774 11 1 0 0.462485 1.774584 1.644119 12 1 0 1.316097 -0.399981 2.510973 13 1 0 0.529883 -2.529337 1.547136 14 6 0 -2.782468 -0.493669 -0.820263 15 1 0 -3.162241 -1.432593 -1.197330 16 1 0 -3.412404 0.347247 -1.070724 17 6 0 -1.721538 2.082668 0.174800 18 1 0 -2.607820 2.195509 -0.431987 19 1 0 -1.366500 3.019022 0.578069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425019 0.000000 3 O 1.419403 2.589048 0.000000 4 C 3.200259 2.353383 4.231834 0.000000 5 C 3.220459 2.662717 4.473590 1.478720 0.000000 6 C 2.872887 3.026968 3.951356 2.529648 1.488550 7 C 2.556355 3.120726 3.151412 2.816313 2.519471 8 C 2.834341 3.099040 3.179315 2.426750 2.868101 9 C 3.148918 2.724088 3.763897 1.353412 2.475127 10 H 3.880357 2.717948 4.922008 1.090866 2.194622 11 H 3.001336 3.911033 3.269243 3.906139 3.496512 12 H 3.431086 3.879418 3.321815 3.390672 3.957981 13 H 3.847120 3.342924 4.212279 2.138771 3.473782 14 C 4.272632 3.534602 5.623690 2.441517 1.342299 15 H 4.919808 3.923978 6.264154 2.696219 2.135080 16 H 4.821397 4.279018 6.185852 3.453273 2.140543 17 C 3.705490 4.038930 4.745703 3.786790 2.491631 18 H 4.427270 4.543264 5.593875 4.230258 2.777888 19 H 4.087506 4.724310 4.886233 4.666749 3.490758 6 7 8 9 10 6 C 0.000000 7 C 1.475959 0.000000 8 C 2.476273 1.356335 0.000000 9 C 2.889122 2.439235 1.450104 0.000000 10 H 3.496120 3.897517 3.428816 2.138020 0.000000 11 H 2.193040 1.091550 2.136075 3.439507 4.983921 12 H 3.474347 2.139976 1.091579 2.182246 4.303014 13 H 3.975787 3.397739 2.182680 1.087809 2.502819 14 C 2.490508 3.775029 4.196773 3.661041 2.653741 15 H 3.489522 4.652239 4.847168 4.019159 2.456782 16 H 2.779249 4.222838 4.899790 4.586750 3.732659 17 C 1.342929 2.446328 3.675684 4.227093 4.662673 18 H 2.139292 3.455302 4.597000 4.926164 4.937333 19 H 2.137212 2.709737 4.046158 4.884658 5.612963 11 12 13 14 15 11 H 0.000000 12 H 2.491751 0.000000 13 H 4.305541 2.466023 0.000000 14 C 4.663461 5.282438 4.551944 0.000000 15 H 5.612348 5.905362 4.729347 1.080734 0.000000 16 H 4.941905 5.978764 5.538010 1.080134 1.801788 17 C 2.650239 4.566013 5.312513 2.958587 4.039236 18 H 3.730170 5.549298 6.007186 2.722671 3.749167 19 H 2.455662 4.756262 5.943033 4.037239 5.117968 16 17 18 19 16 H 0.000000 17 C 2.724343 0.000000 18 H 2.114572 1.080010 0.000000 19 H 3.747349 1.079554 1.799795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905315 0.8940582 0.8355722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8903417873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247004430759E-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 16 0.004839117 -0.000500848 -0.004878877 2 8 0.003327613 0.001186446 -0.005684757 3 8 0.000982064 0.001542063 0.000064819 4 6 -0.003406488 -0.000984044 0.003799752 5 6 -0.001529533 -0.000473865 0.001794275 6 6 -0.001201683 -0.000456728 0.001636444 7 6 -0.002485130 -0.000247102 0.003315784 8 6 -0.000032841 -0.000094527 0.000523046 9 6 -0.000449090 -0.000264862 0.000640609 10 1 -0.000500249 -0.000104043 0.000564086 11 1 -0.000312347 -0.000021045 0.000368395 12 1 0.000078302 -0.000018788 -0.000063177 13 1 0.000041916 0.000005117 -0.000020413 14 6 0.000061270 0.000571940 -0.000754633 15 1 -0.000033856 0.000068837 -0.000072369 16 1 0.000181147 0.000077638 -0.000246049 17 6 0.000271011 -0.000260429 -0.000700532 18 1 0.000138847 -0.000014712 -0.000193813 19 1 0.000029930 -0.000011047 -0.000092590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684757 RMS 0.001640882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 33 Maximum DWI gradient std dev = 0.005106022 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.72830 # 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 16 0 1.410693 0.363627 -0.840489 2 8 0 0.717494 -0.783773 -1.318513 3 8 0 2.732107 0.526006 -0.350590 4 6 0 -0.895394 -1.613180 0.245196 5 6 0 -1.650659 -0.392656 -0.108196 6 6 0 -1.134102 0.899308 0.420634 7 6 0 0.045543 0.824211 1.304099 8 6 0 0.522212 -0.357605 1.765087 9 6 0 0.048316 -1.613821 1.213837 10 1 0 -1.167716 -2.524886 -0.288435 11 1 0 0.447490 1.773795 1.662060 12 1 0 1.320340 -0.401089 2.508395 13 1 0 0.532039 -2.529690 1.546680 14 6 0 -2.782362 -0.491431 -0.823524 15 1 0 -3.163758 -1.429392 -1.201274 16 1 0 -3.404722 0.352257 -1.083381 17 6 0 -1.720420 2.081739 0.171899 18 1 0 -2.601778 2.195038 -0.441998 19 1 0 -1.364779 3.018682 0.573259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423221 0.000000 3 O 1.418627 2.590571 0.000000 4 C 3.225604 2.394684 4.253216 0.000000 5 C 3.237297 2.688121 4.484566 1.478172 0.000000 6 C 2.890219 3.047261 3.960013 2.529893 1.488510 7 C 2.583609 3.148846 3.169314 2.819134 2.520406 8 C 2.845805 3.119029 3.184414 2.428198 2.869110 9 C 3.160162 2.747649 3.772137 1.352351 2.474981 10 H 3.911069 2.765240 4.951810 1.090930 2.193656 11 H 3.029701 3.936733 3.290472 3.909276 3.497077 12 H 3.436274 3.892954 3.320600 3.391270 3.958971 13 H 3.852518 3.360350 4.216303 2.138087 3.474148 14 C 4.279383 3.546755 5.627451 2.441542 1.342461 15 H 4.926528 3.936329 6.269646 2.696577 2.135207 16 H 4.821550 4.282349 6.182866 3.453228 2.140704 17 C 3.712237 4.046716 4.745344 3.786617 2.491174 18 H 4.428632 4.545235 5.589664 4.229244 2.777086 19 H 4.092829 4.730045 4.883790 4.667129 3.490463 6 7 8 9 10 6 C 0.000000 7 C 1.475707 0.000000 8 C 2.476037 1.355144 0.000000 9 C 2.888442 2.439704 1.451390 0.000000 10 H 3.497000 3.901873 3.430731 2.136725 0.000000 11 H 2.192555 1.091515 2.135196 3.440375 4.989186 12 H 3.474775 2.139345 1.091515 2.182807 4.303858 13 H 3.975177 3.397672 2.183060 1.087929 2.501367 14 C 2.489748 3.775545 4.199884 3.663787 2.651101 15 H 3.488973 4.653518 4.851227 4.022958 2.453072 16 H 2.777956 4.222218 4.902906 4.589787 3.730159 17 C 1.343049 2.445787 3.676690 4.227437 4.662443 18 H 2.139421 3.454899 4.598535 4.926682 4.935362 19 H 2.137347 2.709029 4.047284 4.885413 5.613599 11 12 13 14 15 11 H 0.000000 12 H 2.491639 0.000000 13 H 4.305861 2.465209 0.000000 14 C 4.662759 5.286020 4.556053 0.000000 15 H 5.612504 5.909838 4.735063 1.080708 0.000000 16 H 4.939408 5.982858 5.542646 1.080124 1.801732 17 C 2.648631 4.568355 5.313084 2.956314 4.036938 18 H 3.728611 5.552270 6.008219 2.719428 3.745507 19 H 2.453477 4.759143 5.943896 4.035027 5.115727 16 17 18 19 16 H 0.000000 17 C 2.720975 0.000000 18 H 2.109960 1.080045 0.000000 19 H 3.743747 1.079553 1.799806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826857 0.8880744 0.8325774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4281477963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340282617009E-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=1.87D-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=7.84D-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 16 0.004559179 -0.000450514 -0.004581398 2 8 0.003097973 0.001083043 -0.005293368 3 8 0.000913816 0.001464807 0.000068395 4 6 -0.003084687 -0.000848975 0.003477648 5 6 -0.001489152 -0.000429008 0.001715315 6 6 -0.001177038 -0.000414039 0.001575768 7 6 -0.002244594 -0.000272896 0.002971696 8 6 -0.000084386 -0.000116748 0.000498221 9 6 -0.000490139 -0.000243607 0.000653058 10 1 -0.000451232 -0.000082462 0.000522466 11 1 -0.000285075 -0.000026408 0.000335433 12 1 0.000064487 -0.000016830 -0.000054173 13 1 0.000023298 0.000001143 -0.000008995 14 6 0.000072428 0.000500084 -0.000687454 15 1 -0.000023340 0.000062015 -0.000074502 16 1 0.000168827 0.000065322 -0.000221411 17 6 0.000265277 -0.000248806 -0.000631264 18 1 0.000129311 -0.000015423 -0.000173592 19 1 0.000035048 -0.000010699 -0.000091844 ------------------------------------------------------------------- Cartesian Forces: Max 0.005293368 RMS 0.001524649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005223522 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.03150 # 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 16 0 1.418441 0.362839 -0.848351 2 8 0 0.728122 -0.780038 -1.336510 3 8 0 2.735284 0.531036 -0.350320 4 6 0 -0.909330 -1.616786 0.260911 5 6 0 -1.657176 -0.394531 -0.100171 6 6 0 -1.139406 0.897216 0.427862 7 6 0 0.035438 0.822898 1.317381 8 6 0 0.521771 -0.358025 1.767447 9 6 0 0.045927 -1.615053 1.216929 10 1 0 -1.192369 -2.531393 -0.262193 11 1 0 0.432770 1.772737 1.679683 12 1 0 1.324138 -0.402183 2.506044 13 1 0 0.533322 -2.530186 1.546769 14 6 0 -2.782221 -0.489353 -0.826720 15 1 0 -3.164899 -1.426335 -1.205528 16 1 0 -3.397080 0.356954 -1.095747 17 6 0 -1.719259 2.080803 0.169107 18 1 0 -2.595769 2.194529 -0.451669 19 1 0 -1.362688 3.018351 0.568214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421622 0.000000 3 O 1.417885 2.592332 0.000000 4 C 3.250830 2.435806 4.274337 0.000000 5 C 3.254659 2.714183 4.495881 1.477687 0.000000 6 C 2.908068 3.068200 3.968989 2.530022 1.488461 7 C 2.610507 3.176847 3.186782 2.821484 2.521216 8 C 2.857632 3.139304 3.189829 2.429440 2.870042 9 C 3.171945 2.771767 3.780821 1.351476 2.474870 10 H 3.941636 2.812417 4.981235 1.090988 2.192823 11 H 3.057829 3.962488 3.311239 3.911906 3.497543 12 H 3.441819 3.906819 3.319797 3.391793 3.959880 13 H 3.858709 3.378501 4.221216 2.137516 3.474437 14 C 4.286288 3.559057 5.631252 2.441672 1.342606 15 H 4.933126 3.948477 6.274938 2.697092 2.135337 16 H 4.821876 4.285791 6.179956 3.453269 2.140833 17 C 3.719111 4.054746 4.744948 3.786367 2.490711 18 H 4.430161 4.547443 5.585481 4.228234 2.776282 19 H 4.097936 4.735739 4.880964 4.667383 3.490161 6 7 8 9 10 6 C 0.000000 7 C 1.475474 0.000000 8 C 2.475808 1.354126 0.000000 9 C 2.887756 2.440042 1.452453 0.000000 10 H 3.497762 3.905615 3.432382 2.135616 0.000000 11 H 2.192106 1.091480 2.134424 3.441062 4.993745 12 H 3.475101 2.138806 1.091452 2.183276 4.304588 13 H 3.974551 3.397599 2.183373 1.088034 2.500071 14 C 2.489054 3.776025 4.202774 3.666349 2.648819 15 H 3.488477 4.654705 4.855039 4.026576 2.449879 16 H 2.776754 4.221667 4.905759 4.592556 3.728016 17 C 1.343154 2.445366 3.677606 4.227666 4.662186 18 H 2.139530 3.454585 4.599898 4.927036 4.933535 19 H 2.137468 2.708509 4.048365 4.886047 5.614111 11 12 13 14 15 11 H 0.000000 12 H 2.491523 0.000000 13 H 4.306149 2.464547 0.000000 14 C 4.662110 5.289338 4.559745 0.000000 15 H 5.612640 5.914060 4.740302 1.080682 0.000000 16 H 4.937125 5.986575 5.546758 1.080122 1.801688 17 C 2.647258 4.570422 5.313501 2.954193 4.034788 18 H 3.727280 5.554876 6.008984 2.716367 3.742041 19 H 2.451650 4.761751 5.944635 4.032976 5.113645 16 17 18 19 16 H 0.000000 17 C 2.717829 0.000000 18 H 2.105616 1.080077 0.000000 19 H 3.740395 1.079549 1.799815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748954 0.8820589 0.8295177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9661083724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426331983272E-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 16 0.004268337 -0.000390684 -0.004277297 2 8 0.002899949 0.000988988 -0.004917816 3 8 0.000844260 0.001372722 0.000068696 4 6 -0.002792746 -0.000734341 0.003170571 5 6 -0.001426428 -0.000385380 0.001614044 6 6 -0.001130017 -0.000369875 0.001486985 7 6 -0.002012726 -0.000283503 0.002643326 8 6 -0.000137516 -0.000130921 0.000475459 9 6 -0.000535810 -0.000226135 0.000663942 10 1 -0.000404456 -0.000064164 0.000479352 11 1 -0.000256289 -0.000029645 0.000301059 12 1 0.000051397 -0.000015369 -0.000046045 13 1 0.000006688 -0.000001969 0.000001777 14 6 0.000076297 0.000424311 -0.000607554 15 1 -0.000015130 0.000054078 -0.000071783 16 1 0.000155448 0.000052979 -0.000196860 17 6 0.000252319 -0.000234928 -0.000548669 18 1 0.000118292 -0.000015278 -0.000152091 19 1 0.000038131 -0.000010884 -0.000087097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917816 RMS 0.001410863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005417805 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.33470 # 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 16 0 1.426319 0.362115 -0.856319 2 8 0 0.738965 -0.776346 -1.354705 3 8 0 2.738482 0.536140 -0.350026 4 6 0 -0.923068 -1.620164 0.276454 5 6 0 -1.663908 -0.396357 -0.091985 6 6 0 -1.144888 0.895157 0.435235 7 6 0 0.025598 0.821458 1.330180 8 6 0 0.521015 -0.358583 1.769904 9 6 0 0.043117 -1.616288 1.220381 10 1 0 -1.216536 -2.537483 -0.236155 11 1 0 0.418470 1.771449 1.696813 12 1 0 1.327449 -0.403283 2.503936 13 1 0 0.533691 -2.530819 1.547473 14 6 0 -2.782075 -0.487475 -0.829773 15 1 0 -3.165738 -1.423503 -1.209874 16 1 0 -3.389548 0.361275 -1.107745 17 6 0 -1.718089 2.079864 0.166508 18 1 0 -2.589878 2.194008 -0.460852 19 1 0 -1.360294 3.017998 0.563120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420189 0.000000 3 O 1.417176 2.594237 0.000000 4 C 3.276007 2.476906 4.295238 0.000000 5 C 3.272459 2.740922 4.507457 1.477259 0.000000 6 C 2.926321 3.089775 3.978202 2.530070 1.488405 7 C 2.637005 3.204759 3.203784 2.823442 2.521915 8 C 2.869848 3.159938 3.195589 2.430505 2.870879 9 C 3.184338 2.796565 3.790002 1.350750 2.474766 10 H 3.972022 2.859501 5.010219 1.091039 2.192110 11 H 3.085525 3.988200 3.331365 3.914100 3.497925 12 H 3.447742 3.921046 3.319432 3.392241 3.960690 13 H 3.865756 3.397492 4.227037 2.137037 3.474650 14 C 4.293377 3.571655 5.635112 2.441850 1.342733 15 H 4.939678 3.960618 6.280075 2.697668 2.135462 16 H 4.822426 4.289498 6.177173 3.453351 2.140937 17 C 3.726142 4.063143 4.744566 3.786074 2.490266 18 H 4.431937 4.550074 5.581418 4.227267 2.775514 19 H 4.102894 4.741518 4.877849 4.667536 3.489866 6 7 8 9 10 6 C 0.000000 7 C 1.475262 0.000000 8 C 2.475568 1.353252 0.000000 9 C 2.887068 2.440280 1.453336 0.000000 10 H 3.498416 3.908809 3.433797 2.134671 0.000000 11 H 2.191702 1.091444 2.133751 3.441604 4.997650 12 H 3.475330 2.138342 1.091392 2.183667 4.305202 13 H 3.973916 3.397518 2.183631 1.088127 2.498934 14 C 2.488432 3.776470 4.205394 3.668659 2.646852 15 H 3.488037 4.655787 4.858527 4.029895 2.447134 16 H 2.775665 4.221193 4.908316 4.595009 3.726184 17 C 1.343244 2.445028 3.678381 4.227769 4.661929 18 H 2.139622 3.454331 4.601049 4.927226 4.931892 19 H 2.137571 2.708112 4.049315 4.886529 5.614524 11 12 13 14 15 11 H 0.000000 12 H 2.491415 0.000000 13 H 4.306400 2.463997 0.000000 14 C 4.661530 5.292342 4.562988 0.000000 15 H 5.612762 5.917935 4.744985 1.080659 0.000000 16 H 4.935093 5.989895 5.550333 1.080124 1.801653 17 C 2.646098 4.572186 5.313753 2.952265 4.032827 18 H 3.726155 5.557098 6.009496 2.713557 3.738855 19 H 2.450132 4.764021 5.945208 4.031123 5.111758 16 17 18 19 16 H 0.000000 17 C 2.714967 0.000000 18 H 2.101632 1.080104 0.000000 19 H 3.737358 1.079544 1.799821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671627 0.8760134 0.8263820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5038413720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000204 -0.000045 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505412788226E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003978233 -0.000325289 -0.003978046 2 8 0.002730189 0.000903184 -0.004564452 3 8 0.000776660 0.001271986 0.000067366 4 6 -0.002528308 -0.000636471 0.002880773 5 6 -0.001348373 -0.000344100 0.001498901 6 6 -0.001067151 -0.000327030 0.001379833 7 6 -0.001793169 -0.000282917 0.002334275 8 6 -0.000189688 -0.000139884 0.000456814 9 6 -0.000582271 -0.000211805 0.000675158 10 1 -0.000360897 -0.000048919 0.000436499 11 1 -0.000227275 -0.000031052 0.000266667 12 1 0.000039096 -0.000014322 -0.000038317 13 1 -0.000008143 -0.000004514 0.000012148 14 6 0.000071839 0.000349797 -0.000520402 15 1 -0.000009445 0.000045771 -0.000065456 16 1 0.000141544 0.000041263 -0.000173107 17 6 0.000231734 -0.000219813 -0.000458821 18 1 0.000106237 -0.000014518 -0.000130422 19 1 0.000039189 -0.000011370 -0.000079411 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564452 RMS 0.001301955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005628147 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.63789 # 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 16 0 1.434318 0.361476 -0.864393 2 8 0 0.750119 -0.772686 -1.373138 3 8 0 2.741700 0.541279 -0.349709 4 6 0 -0.936640 -1.623347 0.291822 5 6 0 -1.670799 -0.398128 -0.083713 6 6 0 -1.150487 0.893144 0.442658 7 6 0 0.016057 0.819918 1.342460 8 6 0 0.519900 -0.359264 1.772486 9 6 0 0.039814 -1.617541 1.224233 10 1 0 -1.240181 -2.543169 -0.210420 11 1 0 0.404724 1.769969 1.713284 12 1 0 1.330221 -0.404405 2.502109 13 1 0 0.533091 -2.531588 1.548879 14 6 0 -2.781964 -0.485824 -0.832611 15 1 0 -3.166369 -1.420956 -1.214108 16 1 0 -3.382197 0.365181 -1.119299 17 6 0 -1.716951 2.078925 0.164176 18 1 0 -2.584197 2.193497 -0.469411 19 1 0 -1.357678 3.017600 0.558150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418899 0.000000 3 O 1.416501 2.596210 0.000000 4 C 3.301181 2.518108 4.315941 0.000000 5 C 3.290625 2.768348 4.519224 1.476881 0.000000 6 C 2.944872 3.111978 3.987577 2.530061 1.488346 7 C 2.663050 3.232601 3.220281 2.825069 2.522516 8 C 2.882491 3.181017 3.201731 2.431416 2.871610 9 C 3.197421 2.822170 3.799734 1.350143 2.474649 10 H 4.002198 2.906513 5.038710 1.091080 2.191503 11 H 3.112609 4.013776 3.350683 3.915917 3.498233 12 H 3.454091 3.935694 3.319557 3.392617 3.961393 13 H 3.873746 3.417458 4.233804 2.136634 3.474786 14 C 4.300694 3.584700 5.639060 2.442034 1.342843 15 H 4.946280 3.972961 6.285127 2.698236 2.135580 16 H 4.823257 4.293624 6.174576 3.453441 2.141019 17 C 3.733374 4.072033 4.744260 3.785762 2.489853 18 H 4.434048 4.553310 5.577574 4.226372 2.774812 19 H 4.107781 4.747520 4.874553 4.667611 3.489589 6 7 8 9 10 6 C 0.000000 7 C 1.475069 0.000000 8 C 2.475310 1.352497 0.000000 9 C 2.886384 2.440440 1.454072 0.000000 10 H 3.498972 3.911511 3.435003 2.133871 0.000000 11 H 2.191345 1.091407 2.133167 3.442027 5.000951 12 H 3.475469 2.137939 1.091333 2.183991 4.305705 13 H 3.973279 3.397429 2.183842 1.088209 2.497951 14 C 2.487887 3.776879 4.207714 3.670671 2.645162 15 H 3.487652 4.656757 4.861637 4.032836 2.444781 16 H 2.774704 4.220802 4.910560 4.597117 3.724620 17 C 1.343320 2.444743 3.678984 4.227742 4.661693 18 H 2.139699 3.454116 4.601968 4.927258 4.930463 19 H 2.137657 2.707784 4.050076 4.886837 5.614860 11 12 13 14 15 11 H 0.000000 12 H 2.491324 0.000000 13 H 4.306611 2.463528 0.000000 14 C 4.661026 5.295003 4.565768 0.000000 15 H 5.612872 5.921400 4.749064 1.080638 0.000000 16 H 4.933328 5.992808 5.553370 1.080129 1.801625 17 C 2.645126 4.573633 5.313842 2.950555 4.031084 18 H 3.725209 5.558930 6.009776 2.711050 3.736010 19 H 2.448873 4.765910 5.945589 4.029490 5.110092 16 17 18 19 16 H 0.000000 17 C 2.712429 0.000000 18 H 2.098070 1.080127 0.000000 19 H 3.734680 1.079539 1.799827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594904 0.8699357 0.8231575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0408293904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577896450392E-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 16 0.003696615 -0.000258398 -0.003691027 2 8 0.002583641 0.000824846 -0.004234768 3 8 0.000712693 0.001167566 0.000065533 4 6 -0.002288319 -0.000552176 0.002608719 5 6 -0.001260604 -0.000305804 0.001376762 6 6 -0.000994023 -0.000287290 0.001262485 7 6 -0.001587774 -0.000274368 0.002046424 8 6 -0.000238816 -0.000145747 0.000443183 9 6 -0.000626246 -0.000200079 0.000687371 10 1 -0.000320905 -0.000036404 0.000394874 11 1 -0.000198883 -0.000030932 0.000233183 12 1 0.000027693 -0.000013628 -0.000030737 13 1 -0.000021297 -0.000006673 0.000022163 14 6 0.000059234 0.000280304 -0.000430667 15 1 -0.000006161 0.000037667 -0.000056787 16 1 0.000127457 0.000030642 -0.000150532 17 6 0.000203813 -0.000204202 -0.000366933 18 1 0.000093493 -0.000013386 -0.000109374 19 1 0.000038390 -0.000011937 -0.000069872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234768 RMS 0.001199326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005812325 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.94108 # 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 16 0 1.442435 0.360939 -0.872572 2 8 0 0.761666 -0.769055 -1.391837 3 8 0 2.744939 0.546417 -0.349367 4 6 0 -0.950061 -1.626356 0.306998 5 6 0 -1.677796 -0.399841 -0.075426 6 6 0 -1.156145 0.891188 0.450047 7 6 0 0.006847 0.818302 1.354180 8 6 0 0.518385 -0.360057 1.775231 9 6 0 0.035960 -1.618825 1.228530 10 1 0 -1.263266 -2.548463 -0.185087 11 1 0 0.391659 1.768336 1.728937 12 1 0 1.332401 -0.405566 2.500621 13 1 0 0.531460 -2.532497 1.551085 14 6 0 -2.781937 -0.484417 -0.835164 15 1 0 -3.166903 -1.418729 -1.218048 16 1 0 -3.375101 0.368652 -1.130328 17 6 0 -1.715899 2.077984 0.162181 18 1 0 -2.578829 2.193007 -0.477223 19 1 0 -1.354940 3.017136 0.553457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417734 0.000000 3 O 1.415861 2.598188 0.000000 4 C 3.326375 2.559495 4.336449 0.000000 5 C 3.309089 2.796468 4.531118 1.476546 0.000000 6 C 2.963630 3.134795 3.997047 2.530013 1.488287 7 C 2.688590 3.260378 3.236223 2.826414 2.523028 8 C 2.895611 3.202622 3.208295 2.432191 2.872233 9 C 3.211272 2.848698 3.810066 1.349635 2.474507 10 H 4.032130 2.953454 5.066654 1.091112 2.190991 11 H 3.138908 4.039119 3.369030 3.917404 3.498480 12 H 3.460935 3.950835 3.320237 3.392926 3.961987 13 H 3.882778 3.438534 4.241571 2.136293 3.474849 14 C 4.308288 3.598336 5.643135 2.442198 1.342938 15 H 4.953036 3.985716 6.290173 2.698752 2.135687 16 H 4.824432 4.298325 6.172227 3.453518 2.141084 17 C 3.740860 4.081535 4.744097 3.785448 2.489483 18 H 4.436591 4.557327 5.574057 4.225568 2.774195 19 H 4.112693 4.753885 4.871196 4.667621 3.489335 6 7 8 9 10 6 C 0.000000 7 C 1.474896 0.000000 8 C 2.475030 1.351844 0.000000 9 C 2.885709 2.440537 1.454687 0.000000 10 H 3.499439 3.913775 3.436022 2.133197 0.000000 11 H 2.191037 1.091369 2.132665 3.442352 5.003700 12 H 3.475527 2.137585 1.091277 2.184256 4.306103 13 H 3.972646 3.397329 2.184013 1.088283 2.497116 14 C 2.487420 3.777251 4.209721 3.672364 2.643719 15 H 3.487321 4.657613 4.864345 4.035358 2.442773 16 H 2.773878 4.220491 4.912486 4.598871 3.723290 17 C 1.343383 2.444488 3.679402 4.227590 4.661490 18 H 2.139765 3.453922 4.602653 4.927147 4.929258 19 H 2.137725 2.707489 4.050618 4.886968 5.615135 11 12 13 14 15 11 H 0.000000 12 H 2.491253 0.000000 13 H 4.306779 2.463121 0.000000 14 C 4.660603 5.297307 4.568087 0.000000 15 H 5.612973 5.924419 4.752522 1.080619 0.000000 16 H 4.931834 5.995313 5.555885 1.080135 1.801603 17 C 2.644316 4.574764 5.313777 2.949073 4.029572 18 H 3.724417 5.560383 6.009852 2.708869 3.733536 19 H 2.447828 4.767404 5.945771 4.028084 5.108653 16 17 18 19 16 H 0.000000 17 C 2.710229 0.000000 18 H 2.094962 1.080146 0.000000 19 H 3.732378 1.079534 1.799831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518832 0.8638227 0.8198308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5765723015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644216330795E-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=4.84D-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 16 0.003428440 -0.000193616 -0.003420720 2 8 0.002454699 0.000753319 -0.003927446 3 8 0.000652997 0.001063321 0.000063875 4 6 -0.002069802 -0.000478960 0.002354102 5 6 -0.001167544 -0.000270760 0.001253001 6 6 -0.000915201 -0.000251620 0.001141502 7 6 -0.001397482 -0.000260378 0.001780840 8 6 -0.000283260 -0.000149871 0.000434493 9 6 -0.000665086 -0.000190468 0.000700206 10 1 -0.000284514 -0.000026326 0.000354989 11 1 -0.000171701 -0.000029591 0.000201259 12 1 0.000017292 -0.000013230 -0.000023233 13 1 -0.000032800 -0.000008542 0.000031712 14 6 0.000039582 0.000218230 -0.000342178 15 1 -0.000004948 0.000030181 -0.000046891 16 1 0.000113427 0.000021406 -0.000129355 17 6 0.000169521 -0.000188594 -0.000277209 18 1 0.000080368 -0.000012091 -0.000089519 19 1 0.000036011 -0.000012411 -0.000059426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927446 RMS 0.001103679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005940091 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.24427 # 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 16 0 1.450667 0.360521 -0.880861 2 8 0 0.773670 -0.765449 -1.410817 3 8 0 2.748200 0.551525 -0.348997 4 6 0 -0.963330 -1.629207 0.321954 5 6 0 -1.684851 -0.401491 -0.067189 6 6 0 -1.161810 0.889295 0.457330 7 6 0 -0.001993 0.816631 1.365298 8 6 0 0.516436 -0.360957 1.778179 9 6 0 0.031506 -1.620154 1.233316 10 1 0 -1.285745 -2.553376 -0.160266 11 1 0 0.379393 1.766588 1.743621 12 1 0 1.333935 -0.406781 2.499539 13 1 0 0.528743 -2.533555 1.554185 14 6 0 -2.782043 -0.483256 -0.837372 15 1 0 -3.167453 -1.416839 -1.221541 16 1 0 -3.368338 0.371687 -1.140749 17 6 0 -1.714992 2.077042 0.160578 18 1 0 -2.573880 2.192539 -0.484182 19 1 0 -1.352190 3.016593 0.549169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416682 0.000000 3 O 1.415257 2.600126 0.000000 4 C 3.351591 2.601103 4.356744 0.000000 5 C 3.327792 2.825266 4.543083 1.476249 0.000000 6 C 2.982515 3.158201 4.006548 2.529935 1.488228 7 C 2.713575 3.288077 3.251561 2.827518 2.523461 8 C 2.909263 3.224823 3.215318 2.432849 2.872750 9 C 3.225963 2.876242 3.821038 1.349208 2.474336 10 H 4.061774 3.000292 5.093991 1.091135 2.190560 11 H 3.164263 4.064130 3.386248 3.918605 3.498672 12 H 3.468354 3.966538 3.321543 3.393174 3.962473 13 H 3.892950 3.460841 4.250389 2.136006 3.474845 14 C 4.316212 3.612695 5.647377 2.442327 1.343018 15 H 4.960051 3.999072 6.295295 2.699191 2.135782 16 H 4.826021 4.303748 6.170191 3.453569 2.141136 17 C 3.748659 4.091757 4.744149 3.785144 2.489159 18 H 4.439666 4.562285 5.570973 4.224864 2.773671 19 H 4.117732 4.760743 4.867901 4.667580 3.489107 6 7 8 9 10 6 C 0.000000 7 C 1.474742 0.000000 8 C 2.474728 1.351277 0.000000 9 C 2.885047 2.440586 1.455201 0.000000 10 H 3.499824 3.915649 3.436877 2.132634 0.000000 11 H 2.190775 1.091331 2.132234 3.442595 5.005952 12 H 3.475511 2.137274 1.091222 2.184471 4.306409 13 H 3.972022 3.397220 2.184149 1.088348 2.496418 14 C 2.487027 3.777584 4.211416 3.673738 2.642495 15 H 3.487042 4.658354 4.866646 4.037450 2.441074 16 H 2.773182 4.220252 4.914100 4.600278 3.722168 17 C 1.343434 2.444249 3.679639 4.227326 4.661326 18 H 2.139821 3.453738 4.603116 4.926913 4.928278 19 H 2.137774 2.707201 4.050935 4.886932 5.615360 11 12 13 14 15 11 H 0.000000 12 H 2.491204 0.000000 13 H 4.306904 2.462762 0.000000 14 C 4.660257 5.299255 4.569965 0.000000 15 H 5.613066 5.926984 4.755373 1.080604 0.000000 16 H 4.930601 5.997423 5.557908 1.080142 1.801585 17 C 2.643644 4.575595 5.313576 2.947817 4.028287 18 H 3.723757 5.561482 6.009757 2.707019 3.731440 19 H 2.446959 4.768512 5.945764 4.026899 5.107437 16 17 18 19 16 H 0.000000 17 C 2.708365 0.000000 18 H 2.092307 1.080159 0.000000 19 H 3.730444 1.079530 1.799835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443484 0.8576716 0.8163891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1107046716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704834194346E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=6.45D-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 16 0.003176636 -0.000133738 -0.003169555 2 8 0.002337931 0.000687933 -0.003639749 3 8 0.000597591 0.000962113 0.000062697 4 6 -0.001870229 -0.000414977 0.002116403 5 6 -0.001072588 -0.000239021 0.001131618 6 6 -0.000834347 -0.000220370 0.001021903 7 6 -0.001222797 -0.000242906 0.001538208 8 6 -0.000321847 -0.000153016 0.000429943 9 6 -0.000696733 -0.000182440 0.000712538 10 1 -0.000251605 -0.000018364 0.000317137 11 1 -0.000146170 -0.000027344 0.000171378 12 1 0.000007991 -0.000013069 -0.000015853 13 1 -0.000042640 -0.000010138 0.000040590 14 6 0.000014556 0.000164802 -0.000257966 15 1 -0.000005359 0.000023568 -0.000036672 16 1 0.000099648 0.000013694 -0.000109726 17 6 0.000130388 -0.000173274 -0.000192821 18 1 0.000067185 -0.000010777 -0.000071240 19 1 0.000032388 -0.000012677 -0.000048832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639749 RMS 0.001015224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005993593 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.54745 # 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 16 0 1.459015 0.360229 -0.889267 2 8 0 0.786173 -0.761872 -1.430073 3 8 0 2.751483 0.556576 -0.348591 4 6 0 -0.976430 -1.631909 0.336647 5 6 0 -1.691919 -0.403078 -0.059061 6 6 0 -1.167437 0.887469 0.464442 7 6 0 -0.010430 0.814922 1.375775 8 6 0 0.514028 -0.361962 1.781370 9 6 0 0.026422 -1.621539 1.238630 10 1 0 -1.307568 -2.557916 -0.136071 11 1 0 0.368029 1.764763 1.757204 12 1 0 1.334779 -0.408066 2.498930 13 1 0 0.524900 -2.534766 1.558261 14 6 0 -2.782334 -0.482333 -0.839183 15 1 0 -3.168130 -1.415283 -1.224467 16 1 0 -3.361989 0.374296 -1.150477 17 6 0 -1.714292 2.076094 0.159415 18 1 0 -2.569458 2.192089 -0.490201 19 1 0 -1.349538 3.015967 0.545387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415733 0.000000 3 O 1.414692 2.601990 0.000000 4 C 3.376814 2.642922 4.376797 0.000000 5 C 3.346680 2.854707 4.555061 1.475986 0.000000 6 C 3.001460 3.182155 4.016023 2.529837 1.488170 7 C 2.737960 3.315666 3.266243 2.828414 2.523824 8 C 2.923501 3.247670 3.222833 2.433404 2.873166 9 C 3.241554 2.904863 3.832677 1.348849 2.474135 10 H 4.091070 3.046960 5.120656 1.091149 2.190202 11 H 3.188538 4.088700 3.402197 3.919557 3.498820 12 H 3.476434 3.982865 3.323547 3.393368 3.962858 13 H 3.904351 3.484474 4.260299 2.135763 3.474782 14 C 4.324519 3.627883 5.651826 2.442415 1.343085 15 H 4.967421 4.013195 6.300571 2.699547 2.135867 16 H 4.828096 4.310024 6.168532 3.453591 2.141176 17 C 3.756834 4.102786 4.744486 3.784856 2.488881 18 H 4.443373 4.568316 5.568426 4.224260 2.773238 19 H 4.123002 4.768205 4.864789 4.667497 3.488904 6 7 8 9 10 6 C 0.000000 7 C 1.474604 0.000000 8 C 2.474409 1.350785 0.000000 9 C 2.884403 2.440596 1.455631 0.000000 10 H 3.500133 3.917178 3.437588 2.132167 0.000000 11 H 2.190556 1.091291 2.131867 3.442768 5.007761 12 H 3.475433 2.136999 1.091169 2.184644 4.306632 13 H 3.971415 3.397100 2.184256 1.088407 2.495844 14 C 2.486703 3.777878 4.212813 3.674807 2.641467 15 H 3.486811 4.658985 4.868555 4.039127 2.439653 16 H 2.772611 4.220077 4.915416 4.601361 3.721228 17 C 1.343474 2.444020 3.679710 4.226971 4.661201 18 H 2.139870 3.453561 4.603379 4.926582 4.927507 19 H 2.137807 2.706909 4.051042 4.886749 5.615543 11 12 13 14 15 11 H 0.000000 12 H 2.491175 0.000000 13 H 4.306987 2.462441 0.000000 14 C 4.659985 5.300862 4.571435 0.000000 15 H 5.613152 5.929111 4.757656 1.080591 0.000000 16 H 4.929609 5.999158 5.559480 1.080148 1.801569 17 C 2.643089 4.576158 5.313265 2.946772 4.027219 18 H 3.723207 5.562264 6.009527 2.705483 3.729703 19 H 2.446232 4.769266 5.945593 4.025921 5.106431 16 17 18 19 16 H 0.000000 17 C 2.706814 0.000000 18 H 2.090081 1.080169 0.000000 19 H 3.728852 1.079528 1.799839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368963 0.8514818 0.8128208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6430765194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760216217884E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 16 0.002942621 -0.000080643 -0.002938525 2 8 0.002228548 0.000627967 -0.003368482 3 8 0.000546187 0.000865933 0.000062040 4 6 -0.001687550 -0.000358876 0.001895200 5 6 -0.000978345 -0.000210469 0.001015432 6 6 -0.000754327 -0.000193446 0.000907339 7 6 -0.001064010 -0.000223508 0.001319005 8 6 -0.000353807 -0.000155407 0.000428267 9 6 -0.000719711 -0.000175452 0.000722753 10 1 -0.000222001 -0.000012269 0.000281501 11 1 -0.000122640 -0.000024516 0.000143906 12 1 -0.000000155 -0.000013075 -0.000008716 13 1 -0.000050800 -0.000011432 0.000048544 14 6 -0.000013882 0.000120322 -0.000180315 15 1 -0.000006926 0.000017947 -0.000026789 16 1 0.000086293 0.000007521 -0.000091763 17 6 0.000088342 -0.000158388 -0.000115968 18 1 0.000054283 -0.000009532 -0.000054789 19 1 0.000027883 -0.000012678 -0.000038639 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368482 RMS 0.000933825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005962347 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 4.85062 # 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 16 0 1.467481 0.360069 -0.897797 2 8 0 0.799197 -0.758330 -1.449575 3 8 0 2.754785 0.561548 -0.348146 4 6 0 -0.989339 -1.634468 0.351032 5 6 0 -1.698959 -0.404599 -0.051092 6 6 0 -1.172987 0.885712 0.471337 7 6 0 -0.018435 0.813193 1.385581 8 6 0 0.511148 -0.363071 1.784842 9 6 0 0.020692 -1.622986 1.244498 10 1 0 -1.328679 -2.562094 -0.112622 11 1 0 0.357648 1.762896 1.769582 12 1 0 1.334896 -0.409436 2.498862 13 1 0 0.519912 -2.536136 1.563374 14 6 0 -2.782858 -0.481635 -0.840556 15 1 0 -3.169035 -1.414042 -1.226739 16 1 0 -3.356128 0.376507 -1.159436 17 6 0 -1.713857 2.075141 0.158723 18 1 0 -2.565660 2.191646 -0.495216 19 1 0 -1.347096 3.015258 0.542186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414877 0.000000 3 O 1.414165 2.603756 0.000000 4 C 3.402016 2.684896 4.396566 0.000000 5 C 3.365705 2.884730 4.567003 1.475751 0.000000 6 C 3.020414 3.206600 4.025422 2.529725 1.488113 7 C 2.761717 3.343099 3.280225 2.829132 2.524125 8 C 2.938377 3.271186 3.230861 2.433870 2.873491 9 C 3.258087 2.934575 3.844992 1.348545 2.473907 10 H 4.119957 3.093358 5.146580 1.091154 2.189903 11 H 3.211630 4.112726 3.416763 3.920298 3.498932 12 H 3.485256 3.999857 3.326311 3.393515 3.963151 13 H 3.917046 3.509481 4.271323 2.135559 3.474670 14 C 4.333257 3.643979 5.656516 2.442461 1.343140 15 H 4.975234 4.028211 6.306070 2.699820 2.135941 16 H 4.830727 4.317263 6.167308 3.453582 2.141206 17 C 3.765450 4.114683 4.745170 3.784588 2.488645 18 H 4.447805 4.575524 5.566505 4.223751 2.772888 19 H 4.128610 4.776364 4.861976 4.667384 3.488726 6 7 8 9 10 6 C 0.000000 7 C 1.474481 0.000000 8 C 2.474079 1.350357 0.000000 9 C 2.883785 2.440574 1.455990 0.000000 10 H 3.500374 3.918407 3.438173 2.131783 0.000000 11 H 2.190374 1.091252 2.131556 3.442884 5.009185 12 H 3.475305 2.136755 1.091117 2.184781 4.306788 13 H 3.970830 3.396973 2.184339 1.088459 2.495380 14 C 2.486440 3.778134 4.213935 3.675598 2.640613 15 H 3.486623 4.659514 4.870104 4.040424 2.438481 16 H 2.772150 4.219953 4.916459 4.602150 3.720449 17 C 1.343506 2.443798 3.679645 4.226548 4.661109 18 H 2.139912 3.453387 4.603476 4.926179 4.926921 19 H 2.137825 2.706612 4.050971 4.886450 5.615689 11 12 13 14 15 11 H 0.000000 12 H 2.491162 0.000000 13 H 4.307032 2.462152 0.000000 14 C 4.659777 5.302153 4.572542 0.000000 15 H 5.613232 5.930830 4.759428 1.080580 0.000000 16 H 4.928829 6.000547 5.560653 1.080153 1.801554 17 C 2.642631 4.576490 5.312874 2.945916 4.026344 18 H 3.722750 5.562775 6.009198 2.704231 3.728294 19 H 2.445622 4.769716 5.945293 4.025126 5.105610 16 17 18 19 16 H 0.000000 17 C 2.705542 0.000000 18 H 2.088244 1.080175 0.000000 19 H 3.727564 1.079526 1.799843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295392 0.8452557 0.8091164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1737895349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810815444873E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.61D-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 16 0.002726862 -0.000035195 -0.002727587 2 8 0.002122637 0.000572558 -0.003110693 3 8 0.000498322 0.000776001 0.000061741 4 6 -0.001520164 -0.000309664 0.001690242 5 6 -0.000886833 -0.000184933 0.000906327 6 6 -0.000677336 -0.000170464 0.000800328 7 6 -0.000921263 -0.000203439 0.001123460 8 6 -0.000378784 -0.000156917 0.000428009 9 6 -0.000733149 -0.000168946 0.000729110 10 1 -0.000195496 -0.000007773 0.000248237 11 1 -0.000101392 -0.000021435 0.000119116 12 1 -0.000007118 -0.000013171 -0.000001983 13 1 -0.000057279 -0.000012375 0.000055314 14 6 -0.000043710 0.000084440 -0.000110846 15 1 -0.000009193 0.000013335 -0.000017705 16 1 0.000073540 0.000002802 -0.000075553 17 6 0.000045486 -0.000144024 -0.000048019 18 1 0.000042008 -0.000008393 -0.000040288 19 1 0.000022864 -0.000012406 -0.000029211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110693 RMS 0.000859120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005849909 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.15379 # 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 16 0 1.476067 0.360042 -0.906465 2 8 0 0.812738 -0.754831 -1.469271 3 8 0 2.758102 0.566422 -0.347654 4 6 0 -1.002026 -1.636890 0.365059 5 6 0 -1.705934 -0.406053 -0.043324 6 6 0 -1.178430 0.884026 0.477976 7 6 0 -0.025991 0.811456 1.394702 8 6 0 0.507790 -0.364283 1.788625 9 6 0 0.014323 -1.624502 1.250929 10 1 0 -1.349028 -2.565921 -0.090031 11 1 0 0.348302 1.761017 1.780688 12 1 0 1.334267 -0.410900 2.499390 13 1 0 0.513787 -2.537662 1.569552 14 6 0 -2.783654 -0.481137 -0.841465 15 1 0 -3.170253 -1.413087 -1.228305 16 1 0 -3.350823 0.378351 -1.167562 17 6 0 -1.713739 2.074180 0.158524 18 1 0 -2.562566 2.191201 -0.499186 19 1 0 -1.344962 3.014470 0.539618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414106 0.000000 3 O 1.413675 2.605413 0.000000 4 C 3.427165 2.726933 4.416006 0.000000 5 C 3.384826 2.915250 4.578858 1.475542 0.000000 6 C 3.039340 3.231466 4.034702 2.529602 1.488059 7 C 2.784838 3.370320 3.293481 2.829701 2.524373 8 C 2.953933 3.295362 3.239414 2.434259 2.873736 9 C 3.275585 2.965346 3.857970 1.348289 2.473660 10 H 4.148371 3.139360 5.171697 1.091153 2.189656 11 H 3.233478 4.136113 3.429874 3.920863 3.499015 12 H 3.494897 4.017531 3.329883 3.393625 3.963363 13 H 3.931072 3.535859 4.283452 2.135388 3.474520 14 C 4.342468 3.661022 5.661474 2.442471 1.343185 15 H 4.983559 4.044204 6.311846 2.700020 2.136007 16 H 4.833981 4.325548 6.166570 3.453545 2.141228 17 C 3.774564 4.127481 4.746252 3.784340 2.488444 18 H 4.453041 4.583977 5.565283 4.223326 2.772608 19 H 4.134652 4.785283 4.859560 4.667250 3.488567 6 7 8 9 10 6 C 0.000000 7 C 1.474371 0.000000 8 C 2.473745 1.349984 0.000000 9 C 2.883197 2.440529 1.456289 0.000000 10 H 3.500553 3.919379 3.438653 2.131471 0.000000 11 H 2.190224 1.091214 2.131291 3.442953 5.010281 12 H 3.475140 2.136537 1.091066 2.184889 4.306889 13 H 3.970275 3.396839 2.184400 1.088506 2.495013 14 C 2.486231 3.778353 4.214812 3.676149 2.639911 15 H 3.486472 4.659951 4.871331 4.041389 2.437531 16 H 2.771785 4.219868 4.917260 4.602687 3.719811 17 C 1.343529 2.443584 3.679473 4.226084 4.661043 18 H 2.139950 3.453220 4.603440 4.925733 4.926488 19 H 2.137832 2.706312 4.050763 4.886070 5.615802 11 12 13 14 15 11 H 0.000000 12 H 2.491161 0.000000 13 H 4.307041 2.461890 0.000000 14 C 4.659624 5.303162 4.573337 0.000000 15 H 5.613307 5.932183 4.760759 1.080572 0.000000 16 H 4.928232 6.001627 5.561487 1.080157 1.801540 17 C 2.642253 4.576638 5.312434 2.945223 4.025637 18 H 3.722370 5.563066 6.008807 2.703225 3.727169 19 H 2.445106 4.769920 5.944903 4.024487 5.104949 16 17 18 19 16 H 0.000000 17 C 2.704511 0.000000 18 H 2.086743 1.080178 0.000000 19 H 3.726535 1.079526 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222912 0.8389992 0.8052688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7031900498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857059401324E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.98D-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 16 0.002529036 0.000002504 -0.002535979 2 8 0.002017406 0.000520824 -0.002864096 3 8 0.000453552 0.000692960 0.000061526 4 6 -0.001366845 -0.000266579 0.001501436 5 6 -0.000799608 -0.000162183 0.000805463 6 6 -0.000605008 -0.000150903 0.000702452 7 6 -0.000794548 -0.000183693 0.000951535 8 6 -0.000396748 -0.000157232 0.000427712 9 6 -0.000736750 -0.000162416 0.000730004 10 1 -0.000171866 -0.000004612 0.000217483 11 1 -0.000082631 -0.000018402 0.000097188 12 1 -0.000012918 -0.000013279 0.000004191 13 1 -0.000062100 -0.000012913 0.000060668 14 6 -0.000073015 0.000056353 -0.000050564 15 1 -0.000011759 0.000009679 -0.000009705 16 1 0.000061562 -0.000000606 -0.000061153 17 6 0.000003880 -0.000130246 0.000010380 18 1 0.000030696 -0.000007368 -0.000027784 19 1 0.000017662 -0.000011889 -0.000020759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864096 RMS 0.000790617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005669305 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.45696 # 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 16 0 1.484779 0.360144 -0.915284 2 8 0 0.826771 -0.751390 -1.489088 3 8 0 2.761429 0.571185 -0.347111 4 6 0 -1.014464 -1.639179 0.378682 5 6 0 -1.712816 -0.407438 -0.035792 6 6 0 -1.183744 0.882411 0.484339 7 6 0 -0.033095 0.809722 1.403144 8 6 0 0.503960 -0.365594 1.792742 9 6 0 0.007339 -1.626084 1.257914 10 1 0 -1.368573 -2.569411 -0.068394 11 1 0 0.340003 1.759153 1.790501 12 1 0 1.332886 -0.412465 2.500555 13 1 0 0.506564 -2.539337 1.576788 14 6 0 -2.784755 -0.480814 -0.841899 15 1 0 -3.171848 -1.412382 -1.229146 16 1 0 -3.346127 0.379871 -1.174811 17 6 0 -1.713981 2.073212 0.158824 18 1 0 -2.560235 2.190743 -0.502103 19 1 0 -1.343219 3.013614 0.537712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413412 0.000000 3 O 1.413221 2.606955 0.000000 4 C 3.452225 2.768913 4.435070 0.000000 5 C 3.404013 2.946163 4.590587 1.475354 0.000000 6 C 3.058223 3.256669 4.043830 2.529473 1.488007 7 C 2.807342 3.397270 3.306002 2.830145 2.524575 8 C 2.970203 3.320159 3.248490 2.434583 2.873914 9 C 3.294043 2.997095 3.871576 1.348073 2.473399 10 H 4.176259 3.184825 5.195954 1.091147 2.189450 11 H 3.254076 4.158783 3.441504 3.921285 3.499076 12 H 3.505418 4.035874 3.334292 3.393704 3.963507 13 H 3.946431 3.563550 4.296644 2.135244 3.474343 14 C 4.352186 3.679020 5.666716 2.442449 1.343222 15 H 4.992448 4.061211 6.317934 2.700158 2.136066 16 H 4.837913 4.334928 6.166354 3.453485 2.141244 17 C 3.784227 4.141185 4.747772 3.784112 2.488273 18 H 4.459143 4.593702 5.564809 4.222972 2.772384 19 H 4.141217 4.795001 4.857623 4.667104 3.488425 6 7 8 9 10 6 C 0.000000 7 C 1.474273 0.000000 8 C 2.473414 1.349660 0.000000 9 C 2.882645 2.440466 1.456540 0.000000 10 H 3.500679 3.920136 3.439042 2.131218 0.000000 11 H 2.190101 1.091177 2.131065 3.442985 5.011107 12 H 3.474948 2.136342 1.091016 2.184972 4.306947 13 H 3.969754 3.396702 2.184445 1.088549 2.494728 14 C 2.486067 3.778536 4.215478 3.676499 2.639341 15 H 3.486354 4.660307 4.872282 4.042074 2.436773 16 H 2.771502 4.219811 4.917851 4.603014 3.719294 17 C 1.343547 2.443382 3.679228 4.225604 4.660996 18 H 2.139983 3.453060 4.603310 4.925268 4.926178 19 H 2.137828 2.706019 4.050459 4.885642 5.615886 11 12 13 14 15 11 H 0.000000 12 H 2.491168 0.000000 13 H 4.307021 2.461654 0.000000 14 C 4.659517 5.303927 4.573877 0.000000 15 H 5.613377 5.933223 4.761723 1.080564 0.000000 16 H 4.927784 6.002440 5.562041 1.080161 1.801526 17 C 2.641941 4.576646 5.311972 2.944666 4.025072 18 H 3.722054 5.563187 6.008386 2.702423 3.726281 19 H 2.444666 4.769938 5.944463 4.023976 5.104421 16 17 18 19 16 H 0.000000 17 C 2.703681 0.000000 18 H 2.085526 1.080178 0.000000 19 H 3.725719 1.079526 1.799850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151664 0.8327209 0.8012737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2318217317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899342335794E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-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 16 0.002348351 0.000032976 -0.002362446 2 8 0.001911170 0.000471924 -0.002627327 3 8 0.000411494 0.000616974 0.000061085 4 6 -0.001226608 -0.000229007 0.001328780 5 6 -0.000717863 -0.000142002 0.000713445 6 6 -0.000538525 -0.000134174 0.000614614 7 6 -0.000683651 -0.000165027 0.000802827 8 6 -0.000407961 -0.000155977 0.000426125 9 6 -0.000730787 -0.000155469 0.000724190 10 1 -0.000150873 -0.000002507 0.000189354 11 1 -0.000066463 -0.000015654 0.000078199 12 1 -0.000017595 -0.000013326 0.000009649 13 1 -0.000065323 -0.000013017 0.000064458 14 6 -0.000100152 0.000035080 0.000000087 15 1 -0.000014291 0.000006875 -0.000002936 16 1 0.000050522 -0.000002905 -0.000048577 17 6 -0.000034627 -0.000117134 0.000059081 18 1 0.000020610 -0.000006454 -0.000017228 19 1 0.000012574 -0.000011178 -0.000013381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627327 RMS 0.000727777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005444640 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.76012 # 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 16 0 1.493625 0.360371 -0.924274 2 8 0 0.841256 -0.748025 -1.508941 3 8 0 2.764757 0.575826 -0.346514 4 6 0 -1.026624 -1.641340 0.391861 5 6 0 -1.719582 -0.408756 -0.028517 6 6 0 -1.188920 0.880865 0.490419 7 6 0 -0.039762 0.808000 1.410932 8 6 0 0.499672 -0.367000 1.797203 9 6 0 -0.000218 -1.627728 1.265424 10 1 0 -1.387286 -2.572583 -0.047785 11 1 0 0.332725 1.757320 1.799051 12 1 0 1.330763 -0.414134 2.502380 13 1 0 0.498314 -2.541148 1.585035 14 6 0 -2.786181 -0.480638 -0.841861 15 1 0 -3.173860 -1.411886 -1.229271 16 1 0 -3.342077 0.381109 -1.181164 17 6 0 -1.714608 2.072240 0.159620 18 1 0 -2.558693 2.190269 -0.503987 19 1 0 -1.341931 3.012701 0.536479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412786 0.000000 3 O 1.412800 2.608385 0.000000 4 C 3.477170 2.810700 4.453717 0.000000 5 C 3.423250 2.977357 4.602154 1.475185 0.000000 6 C 3.077063 3.282124 4.052785 2.529342 1.487957 7 C 2.829281 3.423896 3.317807 2.830489 2.524738 8 C 2.987214 3.345512 3.258075 2.434853 2.874037 9 C 3.313440 3.029696 3.885754 1.347890 2.473134 10 H 4.203581 3.229611 5.219308 1.091136 2.189278 11 H 3.273477 4.180690 3.451689 3.921594 3.499121 12 H 3.516865 4.054849 3.339545 3.393759 3.963594 13 H 3.963091 3.592435 4.310821 2.135124 3.474149 14 C 4.362433 3.697944 5.672248 2.442404 1.343253 15 H 5.001934 4.079227 6.324353 2.700248 2.136119 16 H 4.842566 4.345419 6.166683 3.453408 2.141255 17 C 3.794481 4.155771 4.749752 3.783904 2.488123 18 H 4.466145 4.604689 5.565100 4.222677 2.772203 19 H 4.148377 4.805529 4.856225 4.666951 3.488296 6 7 8 9 10 6 C 0.000000 7 C 1.474184 0.000000 8 C 2.473094 1.349378 0.000000 9 C 2.882132 2.440391 1.456748 0.000000 10 H 3.500759 3.920716 3.439359 2.131015 0.000000 11 H 2.189999 1.091142 2.130871 3.442987 5.011716 12 H 3.474740 2.136167 1.090967 2.185036 4.306975 13 H 3.969271 3.396562 2.184477 1.088587 2.494509 14 C 2.485941 3.778688 4.215970 3.676691 2.638882 15 H 3.486262 4.660594 4.873005 4.042536 2.436180 16 H 2.771287 4.219773 4.918270 4.603177 3.718878 17 C 1.343559 2.443194 3.678941 4.225127 4.660958 18 H 2.140014 3.452911 4.603118 4.924806 4.925959 19 H 2.137817 2.705738 4.050099 4.885196 5.615943 11 12 13 14 15 11 H 0.000000 12 H 2.491178 0.000000 13 H 4.306977 2.461439 0.000000 14 C 4.659447 5.304489 4.574214 0.000000 15 H 5.613443 5.934000 4.762396 1.080558 0.000000 16 H 4.927454 6.003028 5.562378 1.080164 1.801511 17 C 2.641681 4.576557 5.311514 2.944217 4.024620 18 H 3.721790 5.563185 6.007962 2.701787 3.725586 19 H 2.444287 4.769828 5.944006 4.023568 5.103999 16 17 18 19 16 H 0.000000 17 C 2.703013 0.000000 18 H 2.084543 1.080177 0.000000 19 H 3.725072 1.079527 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081779 0.8264316 0.7971289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7603524830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938021750329E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002183787 0.000057175 -0.002205387 2 8 0.001803246 0.000425072 -0.002400005 3 8 0.000371823 0.000547896 0.000060115 4 6 -0.001098665 -0.000196392 0.001172160 5 6 -0.000642473 -0.000124146 0.000630510 6 6 -0.000478622 -0.000119718 0.000537155 7 6 -0.000588110 -0.000147918 0.000676487 8 6 -0.000412911 -0.000152898 0.000422321 9 6 -0.000715962 -0.000147831 0.000710991 10 1 -0.000132297 -0.000001210 0.000163931 11 1 -0.000052912 -0.000013350 0.000062148 12 1 -0.000021230 -0.000013256 0.000014296 13 1 -0.000067045 -0.000012700 0.000066615 14 6 -0.000123817 0.000019537 0.000041151 15 1 -0.000016539 0.000004806 0.000002554 16 1 0.000040559 -0.000004305 -0.000037781 17 6 -0.000068617 -0.000104790 0.000098382 18 1 0.000011957 -0.000005640 -0.000008551 19 1 0.000007830 -0.000010333 -0.000007094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400005 RMS 0.000670075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005202627 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.06329 # 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 16 0 1.502614 0.360716 -0.933455 2 8 0 0.856141 -0.744760 -1.528734 3 8 0 2.768079 0.580339 -0.345863 4 6 0 -1.038488 -1.643377 0.404569 5 6 0 -1.726220 -0.410006 -0.021509 6 6 0 -1.193959 0.879385 0.496224 7 6 0 -0.046024 0.806296 1.418117 8 6 0 0.494951 -0.368491 1.802010 9 6 0 -0.008292 -1.629426 1.273413 10 1 0 -1.405154 -2.575456 -0.028253 11 1 0 0.326398 1.755529 1.806416 12 1 0 1.327923 -0.415904 2.504871 13 1 0 0.489132 -2.543075 1.594209 14 6 0 -2.787938 -0.480579 -0.841369 15 1 0 -3.176308 -1.411558 -1.228716 16 1 0 -3.338691 0.382109 -1.186623 17 6 0 -1.715636 2.071267 0.160897 18 1 0 -2.557936 2.189777 -0.504884 19 1 0 -1.341137 3.011743 0.535913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412218 0.000000 3 O 1.412410 2.609709 0.000000 4 C 3.501984 2.852156 4.471914 0.000000 5 C 3.442531 3.008716 4.613535 1.475033 0.000000 6 C 3.095885 3.307750 4.061562 2.529209 1.487910 7 C 2.850738 3.450160 3.328942 2.830753 2.524871 8 C 3.004979 3.371335 3.268142 2.435079 2.874116 9 C 3.333732 3.062990 3.900430 1.347735 2.472870 10 H 4.230320 3.273584 5.241736 1.091123 2.189133 11 H 3.291789 4.201821 3.460518 3.921817 3.499156 12 H 3.529268 4.074395 3.345628 3.393797 3.963637 13 H 3.980984 3.622349 4.325875 2.135023 3.473948 14 C 4.373224 3.717738 5.678063 2.442342 1.343278 15 H 5.012030 4.098203 6.331099 2.700303 2.136168 16 H 4.847967 4.357005 6.167562 3.453320 2.141261 17 C 3.805354 4.171198 4.752197 3.783713 2.487991 18 H 4.474059 4.616893 5.566149 4.222428 2.772052 19 H 4.156189 4.816857 4.855400 4.666796 3.488176 6 7 8 9 10 6 C 0.000000 7 C 1.474104 0.000000 8 C 2.472790 1.349131 0.000000 9 C 2.881659 2.440308 1.456922 0.000000 10 H 3.500801 3.921157 3.439615 2.130852 0.000000 11 H 2.189912 1.091108 2.130702 3.442968 5.012157 12 H 3.474525 2.136009 1.090918 2.185084 4.306981 13 H 3.968828 3.396423 2.184497 1.088621 2.494344 14 C 2.485845 3.778812 4.216323 3.676763 2.638515 15 H 3.486194 4.660824 4.873544 4.042826 2.435725 16 H 2.771125 4.219747 4.918551 4.603217 3.718545 17 C 1.343568 2.443022 3.678637 4.224671 4.660924 18 H 2.140042 3.452775 4.602892 4.924361 4.925803 19 H 2.137800 2.705475 4.049716 4.884754 5.615975 11 12 13 14 15 11 H 0.000000 12 H 2.491187 0.000000 13 H 4.306914 2.461246 0.000000 14 C 4.659403 5.304886 4.574398 0.000000 15 H 5.613503 5.934568 4.762844 1.080552 0.000000 16 H 4.927214 6.003435 5.562550 1.080167 1.801495 17 C 2.641463 4.576405 5.311077 2.943856 4.024259 18 H 3.721567 5.563101 6.007554 2.701282 3.725042 19 H 2.443956 4.769637 5.943557 4.023239 5.103662 16 17 18 19 16 H 0.000000 17 C 2.702475 0.000000 18 H 2.083749 1.080175 0.000000 19 H 3.724558 1.079528 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013365 0.8201432 0.7928347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2894889948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000354 -0.000104 0.000345 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973418630571E-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 16 0.002034087 0.000076121 -0.002063080 2 8 0.001693870 0.000379748 -0.002182538 3 8 0.000334331 0.000485374 0.000058380 4 6 -0.000982355 -0.000168207 0.001031317 5 6 -0.000573959 -0.000108377 0.000556576 6 6 -0.000425658 -0.000107026 0.000469972 7 6 -0.000507234 -0.000132611 0.000571268 8 6 -0.000412257 -0.000147919 0.000415752 9 6 -0.000693332 -0.000139392 0.000690332 10 1 -0.000115908 -0.000000487 0.000141230 11 1 -0.000041887 -0.000011551 0.000048944 12 1 -0.000023913 -0.000013033 0.000018069 13 1 -0.000067388 -0.000012010 0.000067172 14 6 -0.000143116 0.000008677 0.000073091 15 1 -0.000018331 0.000003338 0.000006802 16 1 0.000031770 -0.000005011 -0.000028687 17 6 -0.000097141 -0.000093304 0.000128883 18 1 0.000004817 -0.000004916 -0.000001604 19 1 0.000003604 -0.000009414 -0.000001879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182538 RMS 0.000617042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004970321 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.36646 # 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 16 0 1.511755 0.361172 -0.942851 2 8 0 0.871365 -0.741619 -1.548373 3 8 0 2.771386 0.584716 -0.345159 4 6 0 -1.050042 -1.645296 0.416790 5 6 0 -1.732724 -0.411190 -0.014768 6 6 0 -1.198872 0.877968 0.501777 7 6 0 -0.051932 0.804613 1.424769 8 6 0 0.489822 -0.370057 1.807157 9 6 0 -0.016815 -1.631163 1.281819 10 1 0 -1.422183 -2.578054 -0.009814 11 1 0 0.320917 1.753783 1.812723 12 1 0 1.324402 -0.417766 2.508013 13 1 0 0.479138 -2.545092 1.604196 14 6 0 -2.790024 -0.480610 -0.840451 15 1 0 -3.179184 -1.411359 -1.227541 16 1 0 -3.335967 0.382915 -1.191215 17 6 0 -1.717061 2.070299 0.162630 18 1 0 -2.557933 2.189271 -0.504866 19 1 0 -1.340856 3.010753 0.535995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411703 0.000000 3 O 1.412047 2.610933 0.000000 4 C 3.526662 2.893148 4.489636 0.000000 5 C 3.461868 3.040133 4.624716 1.474895 0.000000 6 C 3.114728 3.333476 4.070166 2.529078 1.487866 7 C 2.871826 3.476045 3.339479 2.830954 2.524977 8 C 3.023505 3.397531 3.278656 2.435269 2.874164 9 C 3.354859 3.096795 3.915513 1.347602 2.472613 10 H 4.256477 3.316628 5.263230 1.091109 2.189009 11 H 3.309177 4.222203 3.468136 3.921976 3.499182 12 H 3.542642 4.094435 3.352511 3.393822 3.963646 13 H 4.000014 3.653087 4.341668 2.134937 3.473747 14 C 4.384563 3.738322 5.684146 2.442270 1.343300 15 H 5.022731 4.118062 6.338154 2.700332 2.136212 16 H 4.854129 4.369644 6.168979 3.453226 2.141265 17 C 3.816865 4.187405 4.755098 3.783537 2.487871 18 H 4.482872 4.630239 5.567921 4.222214 2.771924 19 H 4.164691 4.828955 4.855164 4.666644 3.488064 6 7 8 9 10 6 C 0.000000 7 C 1.474031 0.000000 8 C 2.472503 1.348914 0.000000 9 C 2.881226 2.440220 1.457069 0.000000 10 H 3.500812 3.921487 3.439825 2.130722 0.000000 11 H 2.189838 1.091076 2.130554 3.442932 5.012470 12 H 3.474309 2.135866 1.090871 2.185120 4.306974 13 H 3.968423 3.396285 2.184510 1.088652 2.494221 14 C 2.485774 3.778911 4.216567 3.676750 2.638223 15 H 3.486143 4.661007 4.873942 4.042991 2.435382 16 H 2.771006 4.219727 4.918726 4.603170 3.718281 17 C 1.343574 2.442870 3.678334 4.224244 4.660888 18 H 2.140068 3.452653 4.602654 4.923945 4.925687 19 H 2.137779 2.705235 4.049335 4.884334 5.615984 11 12 13 14 15 11 H 0.000000 12 H 2.491192 0.000000 13 H 4.306837 2.461071 0.000000 14 C 4.659377 5.305154 4.574473 0.000000 15 H 5.613558 5.934971 4.763129 1.080546 0.000000 16 H 4.927040 6.003701 5.562605 1.080169 1.801477 17 C 2.641277 4.576220 5.310671 2.943562 4.023968 18 H 3.721377 5.562968 6.007173 2.700879 3.724614 19 H 2.443664 4.769402 5.943134 4.022972 5.103389 16 17 18 19 16 H 0.000000 17 C 2.702040 0.000000 18 H 2.083107 1.080172 0.000000 19 H 3.724145 1.079530 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946496 0.8138674 0.7883929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8199000711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100582046417E-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=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.69D-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 16 0.001897938 0.000090784 -0.001933792 2 8 0.001583914 0.000335656 -0.001975907 3 8 0.000298875 0.000428957 0.000055726 4 6 -0.000877016 -0.000143923 0.000905687 5 6 -0.000512536 -0.000094460 0.000491355 6 6 -0.000379672 -0.000095708 0.000412669 7 6 -0.000440045 -0.000119109 0.000485492 8 6 -0.000406765 -0.000141158 0.000406292 9 6 -0.000664207 -0.000130186 0.000662741 10 1 -0.000101488 -0.000000146 0.000121197 11 1 -0.000033219 -0.000010231 0.000038423 12 1 -0.000025752 -0.000012646 0.000020968 13 1 -0.000066509 -0.000011031 0.000066265 14 6 -0.000157580 0.000001539 0.000096686 15 1 -0.000019573 0.000002348 0.000009890 16 1 0.000024195 -0.000005214 -0.000021163 17 6 -0.000119741 -0.000082722 0.000151372 18 1 -0.000000806 -0.000004275 0.000003748 19 1 -0.000000014 -0.000008474 0.000002351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975907 RMS 0.000568284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004771740 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.66964 # 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 16 0 1.521062 0.361732 -0.952488 2 8 0 0.886869 -0.738635 -1.567768 3 8 0 2.774668 0.588956 -0.344407 4 6 0 -1.061281 -1.647101 0.428520 5 6 0 -1.739100 -0.412309 -0.008282 6 6 0 -1.203682 0.876612 0.507114 7 6 0 -0.057550 0.802954 1.430979 8 6 0 0.484319 -0.371683 1.812628 9 6 0 -0.025712 -1.632924 1.290567 10 1 0 -1.438390 -2.580399 0.007536 11 1 0 0.316144 1.752082 1.818136 12 1 0 1.320246 -0.419709 2.511782 13 1 0 0.468468 -2.547170 1.614854 14 6 0 -2.792424 -0.480704 -0.839145 15 1 0 -3.182462 -1.411252 -1.225819 16 1 0 -3.333886 0.383567 -1.194986 17 6 0 -1.718870 2.069340 0.164789 18 1 0 -2.558625 2.188757 -0.504027 19 1 0 -1.341087 3.009742 0.536693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411232 0.000000 3 O 1.411709 2.612067 0.000000 4 C 3.551209 2.933558 4.506869 0.000000 5 C 3.481281 3.071514 4.635689 1.474769 0.000000 6 C 3.133651 3.359250 4.078616 2.528949 1.487825 7 C 2.892682 3.501558 3.349515 2.831108 2.525064 8 C 3.042795 3.424000 3.289578 2.435431 2.874188 9 C 3.376752 3.130916 3.930906 1.347490 2.472368 10 H 4.282071 3.358647 5.283799 1.091093 2.188902 11 H 3.325847 4.241903 3.474737 3.922088 3.499203 12 H 3.556985 4.114883 3.360143 3.393839 3.963631 13 H 4.020063 3.684419 4.358044 2.134864 3.473551 14 C 4.396443 3.759603 5.690471 2.442194 1.343318 15 H 5.034016 4.138695 6.345480 2.700346 2.136253 16 H 4.861049 4.383272 6.170908 3.453131 2.141267 17 C 3.829020 4.204326 4.758435 3.783373 2.487759 18 H 4.492547 4.644630 5.570355 4.222024 2.771809 19 H 4.173910 4.841785 4.855511 4.666496 3.487957 6 7 8 9 10 6 C 0.000000 7 C 1.473965 0.000000 8 C 2.472238 1.348722 0.000000 9 C 2.880831 2.440130 1.457192 0.000000 10 H 3.500799 3.921733 3.439998 2.130618 0.000000 11 H 2.189772 1.091046 2.130421 3.442885 5.012689 12 H 3.474098 2.135734 1.090824 2.185146 4.306959 13 H 3.968055 3.396151 2.184515 1.088679 2.494129 14 C 2.485723 3.778992 4.216732 3.676680 2.637991 15 H 3.486108 4.661154 4.874233 4.043069 2.435130 16 H 2.770921 4.219710 4.918824 4.603066 3.718071 17 C 1.343579 2.442735 3.678045 4.223851 4.660845 18 H 2.140093 3.452545 4.602418 4.923561 4.925593 19 H 2.137755 2.705019 4.048970 4.883942 5.615973 11 12 13 14 15 11 H 0.000000 12 H 2.491192 0.000000 13 H 4.306750 2.460914 0.000000 14 C 4.659364 5.305326 4.574474 0.000000 15 H 5.613608 5.935250 4.763300 1.080539 0.000000 16 H 4.926912 6.003858 5.562581 1.080170 1.801458 17 C 2.641116 4.576021 5.310302 2.943319 4.023731 18 H 3.721213 5.562808 6.006825 2.700553 3.724274 19 H 2.443404 4.769151 5.942743 4.022751 5.103165 16 17 18 19 16 H 0.000000 17 C 2.701684 0.000000 18 H 2.082586 1.080168 0.000000 19 H 3.723809 1.079531 1.799864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881208 0.8076150 0.7838070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3521588091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000399 -0.000107 0.000391 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103548595237E-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=5.85D-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 16 0.001774038 0.000101935 -0.001815899 2 8 0.001474673 0.000292743 -0.001781347 3 8 0.000265326 0.000378170 0.000052081 4 6 -0.000781989 -0.000123037 0.000794442 5 6 -0.000458081 -0.000082165 0.000434341 6 6 -0.000340376 -0.000085451 0.000364553 7 6 -0.000385355 -0.000107252 0.000417179 8 6 -0.000397306 -0.000132888 0.000394212 9 6 -0.000629997 -0.000120366 0.000629229 10 1 -0.000088820 -0.000000038 0.000103696 11 1 -0.000026665 -0.000009298 0.000030359 12 1 -0.000026867 -0.000012105 0.000023048 13 1 -0.000064570 -0.000009869 0.000064085 14 6 -0.000167149 -0.000002723 0.000112940 15 1 -0.000020238 0.000001717 0.000011946 16 1 0.000017816 -0.000005063 -0.000015045 17 6 -0.000136453 -0.000073053 0.000166820 18 1 -0.000005000 -0.000003704 0.000007686 19 1 -0.000002987 -0.000007553 0.000005674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815899 RMS 0.000523485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004628390 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.97282 # 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 16 0 1.530546 0.362387 -0.962393 2 8 0 0.902594 -0.735838 -1.586841 3 8 0 2.777916 0.593054 -0.343613 4 6 0 -1.072203 -1.648796 0.439763 5 6 0 -1.745355 -0.413364 -0.002031 6 6 0 -1.208418 0.875315 0.512278 7 6 0 -0.062956 0.801321 1.436849 8 6 0 0.478472 -0.373354 1.818406 9 6 0 -0.034904 -1.634692 1.299576 10 1 0 -1.453801 -2.582513 0.023825 11 1 0 0.311920 1.750419 1.822851 12 1 0 1.315504 -0.421716 2.516141 13 1 0 0.457267 -2.549280 1.626028 14 6 0 -2.795114 -0.480838 -0.837495 15 1 0 -3.186098 -1.411202 -1.223637 16 1 0 -3.332413 0.384102 -1.197993 17 6 0 -1.721040 2.068399 0.167339 18 1 0 -2.559933 2.188244 -0.502473 19 1 0 -1.341815 3.008724 0.537971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410800 0.000000 3 O 1.411392 2.613121 0.000000 4 C 3.575640 2.973287 4.523603 0.000000 5 C 3.500802 3.102781 4.646455 1.474655 0.000000 6 C 3.152724 3.385038 4.086940 2.528824 1.487787 7 C 2.913464 3.526733 3.359162 2.831226 2.525135 8 C 3.062845 3.450649 3.300866 2.435571 2.874196 9 C 3.399333 3.165161 3.946502 1.347393 2.472138 10 H 4.307132 3.399566 5.303458 1.091076 2.188807 11 H 3.342045 4.261029 3.480546 3.922167 3.499219 12 H 3.572291 4.135653 3.368472 3.393850 3.963599 13 H 4.040997 3.716102 4.374833 2.134801 3.473364 14 C 4.408851 3.781480 5.697002 2.442117 1.343334 15 H 5.045849 4.159980 6.353026 2.700352 2.136291 16 H 4.868711 4.397812 6.173309 3.453037 2.141268 17 C 3.841820 4.221888 4.762176 3.783219 2.487655 18 H 4.503032 4.659957 5.573374 4.221851 2.771704 19 H 4.183855 4.855300 4.856422 4.666351 3.487855 6 7 8 9 10 6 C 0.000000 7 C 1.473903 0.000000 8 C 2.471992 1.348552 0.000000 9 C 2.880470 2.440039 1.457296 0.000000 10 H 3.500767 3.921916 3.440143 2.130534 0.000000 11 H 2.189711 1.091016 2.130299 3.442830 5.012840 12 H 3.473894 2.135613 1.090777 2.185164 4.306940 13 H 3.967719 3.396020 2.184517 1.088703 2.494061 14 C 2.485688 3.779056 4.216839 3.676576 2.637807 15 H 3.486083 4.661273 4.874447 4.043090 2.434950 16 H 2.770861 4.219694 4.918867 4.602927 3.717905 17 C 1.343582 2.442619 3.677776 4.223493 4.660793 18 H 2.140116 3.452451 4.602192 4.923209 4.925508 19 H 2.137730 2.704827 4.048631 4.883581 5.615943 11 12 13 14 15 11 H 0.000000 12 H 2.491186 0.000000 13 H 4.306656 2.460773 0.000000 14 C 4.659357 5.305426 4.574427 0.000000 15 H 5.613650 5.935439 4.763394 1.080533 0.000000 16 H 4.926813 6.003937 5.562508 1.080171 1.801438 17 C 2.640976 4.575821 5.309967 2.943117 4.023535 18 H 3.721070 5.562637 6.006508 2.700286 3.723999 19 H 2.443171 4.768901 5.942388 4.022565 5.102978 16 17 18 19 16 H 0.000000 17 C 2.701391 0.000000 18 H 2.082163 1.080163 0.000000 19 H 3.723533 1.079533 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817495 0.8013955 0.7790820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8867115708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106265034115E-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 16 0.001661179 0.000110112 -0.001707946 2 8 0.001367591 0.000251168 -0.001600067 3 8 0.000233548 0.000332535 0.000047442 4 6 -0.000696506 -0.000105052 0.000696477 5 6 -0.000410213 -0.000071256 0.000384879 6 6 -0.000307252 -0.000076039 0.000324747 7 6 -0.000341820 -0.000096764 0.000364159 8 6 -0.000384763 -0.000123521 0.000380043 9 6 -0.000592123 -0.000110137 0.000591131 10 1 -0.000077717 -0.000000069 0.000088533 11 1 -0.000021934 -0.000008628 0.000024474 12 1 -0.000027382 -0.000011433 0.000024407 13 1 -0.000061764 -0.000008633 0.000060891 14 6 -0.000172112 -0.000004824 0.000123000 15 1 -0.000020358 0.000001345 0.000013125 16 1 0.000012564 -0.000004683 -0.000010158 17 6 -0.000147682 -0.000064256 0.000176265 18 1 -0.000007922 -0.000003191 0.000010388 19 1 -0.000005336 -0.000006675 0.000008213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707946 RMS 0.000482389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004561484 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.27601 # 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 16 0 1.540218 0.363130 -0.972591 2 8 0 0.918486 -0.733262 -1.605525 3 8 0 2.781118 0.597009 -0.342785 4 6 0 -1.082808 -1.650385 0.450528 5 6 0 -1.751504 -0.414356 0.004011 6 6 0 -1.213113 0.874075 0.517322 7 6 0 -0.068233 0.799716 1.442494 8 6 0 0.472312 -0.375053 1.824474 9 6 0 -0.044310 -1.636448 1.308764 10 1 0 -1.468445 -2.584414 0.039086 11 1 0 0.308067 1.748791 1.827081 12 1 0 1.310226 -0.423771 2.521053 13 1 0 0.445686 -2.551393 1.637553 14 6 0 -2.798065 -0.480990 -0.835546 15 1 0 -3.190034 -1.411181 -1.221086 16 1 0 -3.331507 0.384552 -1.200301 17 6 0 -1.723539 2.067481 0.170241 18 1 0 -2.561766 2.187742 -0.500321 19 1 0 -1.343011 3.007709 0.539787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410401 0.000000 3 O 1.411094 2.614102 0.000000 4 C 3.599970 3.012251 4.539830 0.000000 5 C 3.520465 3.133873 4.657015 1.474551 0.000000 6 C 3.172024 3.410825 4.095172 2.528703 1.487752 7 C 2.934341 3.551628 3.368548 2.831317 2.525194 8 C 3.083652 3.477396 3.312477 2.435693 2.874194 9 C 3.422517 3.199344 3.962195 1.347309 2.471923 10 H 4.331693 3.439325 5.322224 1.091060 2.188723 11 H 3.358038 4.279718 3.485815 3.922223 3.499232 12 H 3.588545 4.156668 3.377438 3.393857 3.963556 13 H 4.062671 3.747892 4.391858 2.134745 3.473187 14 C 4.421767 3.803849 5.703699 2.442043 1.343348 15 H 5.058183 4.181783 6.360731 2.700354 2.136327 16 H 4.877091 4.413180 6.176136 3.452948 2.141268 17 C 3.855255 4.240024 4.766280 3.783071 2.487555 18 H 4.514258 4.676099 5.576887 4.221689 2.771604 19 H 4.194532 4.869456 4.857865 4.666210 3.487757 6 7 8 9 10 6 C 0.000000 7 C 1.473846 0.000000 8 C 2.471766 1.348400 0.000000 9 C 2.880139 2.439949 1.457386 0.000000 10 H 3.500721 3.922052 3.440266 2.130466 0.000000 11 H 2.189655 1.090987 2.130187 3.442770 5.012943 12 H 3.473698 2.135500 1.090731 2.185177 4.306919 13 H 3.967412 3.395893 2.184514 1.088725 2.494010 14 C 2.485664 3.779108 4.216906 3.676454 2.637662 15 H 3.486068 4.661370 4.874606 4.043076 2.434826 16 H 2.770821 4.219678 4.918872 4.602772 3.717774 17 C 1.343585 2.442518 3.677530 4.223167 4.660731 18 H 2.140137 3.452370 4.601981 4.922886 4.925423 19 H 2.137703 2.704657 4.048320 4.883251 5.615895 11 12 13 14 15 11 H 0.000000 12 H 2.491173 0.000000 13 H 4.306558 2.460645 0.000000 14 C 4.659352 5.305476 4.574352 0.000000 15 H 5.613685 5.935564 4.763440 1.080525 0.000000 16 H 4.926732 6.003960 5.562407 1.080171 1.801417 17 C 2.640854 4.575629 5.309665 2.942944 4.023368 18 H 3.720944 5.562466 6.006220 2.700064 3.723771 19 H 2.442961 4.768662 5.942065 4.022405 5.102818 16 17 18 19 16 H 0.000000 17 C 2.701147 0.000000 18 H 2.081818 1.080158 0.000000 19 H 3.723301 1.079534 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755310 0.7952162 0.7742249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4238802585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000436 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108753045772E-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 16 0.001558214 0.000115660 -0.001608717 2 8 0.001264063 0.000211186 -0.001433064 3 8 0.000203464 0.000291620 0.000041908 4 6 -0.000619786 -0.000089527 0.000610480 5 6 -0.000368343 -0.000061513 0.000342212 6 6 -0.000279612 -0.000067331 0.000292241 7 6 -0.000307955 -0.000087341 0.000324141 8 6 -0.000370036 -0.000113479 0.000364513 9 6 -0.000551945 -0.000099760 0.000549960 10 1 -0.000067958 -0.000000161 0.000075466 11 1 -0.000018727 -0.000008086 0.000020475 12 1 -0.000027429 -0.000010659 0.000025186 13 1 -0.000058282 -0.000007421 0.000056958 14 6 -0.000173004 -0.000005349 0.000128047 15 1 -0.000019992 0.000001149 0.000013579 16 1 0.000008317 -0.000004167 -0.000006303 17 6 -0.000154104 -0.000056244 0.000180785 18 1 -0.000009769 -0.000002726 0.000012049 19 1 -0.000007115 -0.000005851 0.000010086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608717 RMS 0.000444793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004592755 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.57920 # 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 16 0 1.550088 0.363949 -0.983106 2 8 0 0.934497 -0.730941 -1.623772 3 8 0 2.784262 0.600818 -0.341934 4 6 0 -1.093096 -1.651868 0.460828 5 6 0 -1.757559 -0.415281 0.009870 6 6 0 -1.217804 0.872892 0.522300 7 6 0 -0.073471 0.798143 1.448032 8 6 0 0.465866 -0.376761 1.830816 9 6 0 -0.053850 -1.638174 1.318047 10 1 0 -1.482345 -2.586121 0.053357 11 1 0 0.304404 1.747192 1.831052 12 1 0 1.304456 -0.425854 2.526482 13 1 0 0.433874 -2.553479 1.649265 14 6 0 -2.801242 -0.481142 -0.833343 15 1 0 -3.194205 -1.411163 -1.218258 16 1 0 -3.331120 0.384947 -1.201973 17 6 0 -1.726334 2.066596 0.173457 18 1 0 -2.564025 2.187265 -0.497693 19 1 0 -1.344645 3.006709 0.542100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410031 0.000000 3 O 1.410813 2.615018 0.000000 4 C 3.624209 3.050377 4.555538 0.000000 5 C 3.540301 3.164743 4.667372 1.474456 0.000000 6 C 3.191629 3.436613 4.103346 2.528586 1.487720 7 C 2.955487 3.576322 3.377803 2.831390 2.525245 8 C 3.105213 3.504174 3.324374 2.435802 2.874187 9 C 3.446218 3.233295 3.977876 1.347236 2.471723 10 H 4.355780 3.477870 5.340110 1.091043 2.188647 11 H 3.374104 4.298136 3.490808 3.922262 3.499241 12 H 3.605736 4.177865 3.386988 3.393862 3.963507 13 H 4.084935 3.779555 4.408944 2.134695 3.473022 14 C 4.435164 3.826608 5.710514 2.441974 1.343362 15 H 5.070960 4.203965 6.368522 2.700356 2.136359 16 H 4.886157 4.429290 6.179333 3.452864 2.141267 17 C 3.869314 4.258670 4.770703 3.782929 2.487459 18 H 4.526150 4.692935 5.580793 4.221533 2.771508 19 H 4.205937 4.884211 4.859804 4.666071 3.487662 6 7 8 9 10 6 C 0.000000 7 C 1.473793 0.000000 8 C 2.471557 1.348261 0.000000 9 C 2.879835 2.439861 1.457463 0.000000 10 H 3.500665 3.922154 3.440372 2.130409 0.000000 11 H 2.189600 1.090957 2.130082 3.442706 5.013011 12 H 3.473511 2.135394 1.090685 2.185184 4.306898 13 H 3.967128 3.395771 2.184510 1.088744 2.493970 14 C 2.485650 3.779151 4.216946 3.676325 2.637548 15 H 3.486060 4.661450 4.874727 4.043044 2.434747 16 H 2.770797 4.219661 4.918853 4.602610 3.717669 17 C 1.343587 2.442432 3.677306 4.222868 4.660658 18 H 2.140158 3.452299 4.601785 4.922588 4.925332 19 H 2.137675 2.704507 4.048037 4.882947 5.615832 11 12 13 14 15 11 H 0.000000 12 H 2.491156 0.000000 13 H 4.306458 2.460531 0.000000 14 C 4.659347 5.305491 4.574264 0.000000 15 H 5.613712 5.935644 4.763458 1.080518 0.000000 16 H 4.926661 6.003944 5.562291 1.080171 1.801395 17 C 2.640746 4.575448 5.309388 2.942795 4.023223 18 H 3.720833 5.562299 6.005954 2.699876 3.723577 19 H 2.442773 4.768437 5.941769 4.022266 5.102678 16 17 18 19 16 H 0.000000 17 C 2.700942 0.000000 18 H 2.081537 1.080152 0.000000 19 H 3.723105 1.079535 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694569 0.7890829 0.7692442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9638807691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111032886928E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001464144 0.000118742 -0.001517210 2 8 0.001165336 0.000173146 -0.001280949 3 8 0.000174937 0.000255019 0.000035605 4 6 -0.000550933 -0.000076046 0.000535057 5 6 -0.000331748 -0.000052748 0.000305496 6 6 -0.000256681 -0.000059223 0.000265981 7 6 -0.000282259 -0.000078691 0.000294883 8 6 -0.000353995 -0.000103168 0.000348436 9 6 -0.000510707 -0.000089466 0.000507225 10 1 -0.000059368 -0.000000285 0.000064220 11 1 -0.000016740 -0.000007563 0.000018038 12 1 -0.000027131 -0.000009820 0.000025529 13 1 -0.000054317 -0.000006312 0.000052552 14 6 -0.000170539 -0.000004767 0.000129249 15 1 -0.000019232 0.000001065 0.000013470 16 1 0.000004933 -0.000003571 -0.000003297 17 6 -0.000156548 -0.000048927 0.000181438 18 1 -0.000010744 -0.000002299 0.000012860 19 1 -0.000008409 -0.000005086 0.000011417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517210 RMS 0.000410518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004741838 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.88240 # 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 16 0 1.560160 0.364831 -0.993959 2 8 0 0.950583 -0.728909 -1.641545 3 8 0 2.787330 0.604480 -0.341070 4 6 0 -1.103060 -1.653245 0.470667 5 6 0 -1.763531 -0.416139 0.015574 6 6 0 -1.222526 0.871770 0.527268 7 6 0 -0.078757 0.796608 1.453584 8 6 0 0.459156 -0.378461 1.837423 9 6 0 -0.063446 -1.639851 1.327346 10 1 0 -1.495513 -2.587643 0.066664 11 1 0 0.300748 1.745622 1.834989 12 1 0 1.298232 -0.427944 2.532403 13 1 0 0.421977 -2.555512 1.661006 14 6 0 -2.804609 -0.481276 -0.830929 15 1 0 -3.198540 -1.411127 -1.215241 16 1 0 -3.331208 0.385311 -1.203066 17 6 0 -1.729391 2.065753 0.176951 18 1 0 -2.566609 2.186824 -0.494706 19 1 0 -1.346683 3.005734 0.544873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409687 0.000000 3 O 1.410546 2.615875 0.000000 4 C 3.648356 3.087602 4.570708 0.000000 5 C 3.560336 3.195354 4.677520 1.474369 0.000000 6 C 3.211613 3.462416 4.111496 2.528473 1.487692 7 C 2.977070 3.600912 3.387056 2.831449 2.525290 8 C 3.127526 3.530939 3.336525 2.435901 2.874176 9 C 3.470346 3.266862 3.993440 1.347173 2.471539 10 H 4.379402 3.515147 5.357112 1.091026 2.188578 11 H 3.390524 4.316466 3.495787 3.922289 3.499247 12 H 3.623856 4.199200 3.397081 3.393865 3.963453 13 H 4.107639 3.810872 4.425919 2.134649 3.472867 14 C 4.449010 3.849661 5.717395 2.441912 1.343374 15 H 5.084115 4.226391 6.376323 2.700360 2.136389 16 H 4.895878 4.446064 6.182845 3.452787 2.141265 17 C 3.883982 4.277771 4.775399 3.782791 2.487367 18 H 4.538628 4.710348 5.584987 4.221381 2.771414 19 H 4.218070 4.899532 4.862200 4.665935 3.487569 6 7 8 9 10 6 C 0.000000 7 C 1.473743 0.000000 8 C 2.471363 1.348136 0.000000 9 C 2.879554 2.439775 1.457531 0.000000 10 H 3.500602 3.922231 3.440466 2.130363 0.000000 11 H 2.189547 1.090927 2.129983 3.442639 5.013054 12 H 3.473333 2.135293 1.090640 2.185189 4.306876 13 H 3.966864 3.395654 2.184504 1.088761 2.493938 14 C 2.485643 3.779187 4.216969 3.676196 2.637458 15 H 3.486056 4.661520 4.874823 4.043003 2.434702 16 H 2.770783 4.219643 4.918819 4.602448 3.717586 17 C 1.343588 2.442358 3.677103 4.222591 4.660575 18 H 2.140177 3.452237 4.601605 4.922310 4.925233 19 H 2.137646 2.704373 4.047780 4.882666 5.615755 11 12 13 14 15 11 H 0.000000 12 H 2.491134 0.000000 13 H 4.306358 2.460427 0.000000 14 C 4.659338 5.305483 4.574171 0.000000 15 H 5.613732 5.935693 4.763460 1.080509 0.000000 16 H 4.926594 6.003901 5.562171 1.080170 1.801371 17 C 2.640651 4.575279 5.309133 2.942664 4.023094 18 H 3.720735 5.562140 6.005705 2.699713 3.723407 19 H 2.442603 4.768228 5.941496 4.022141 5.102552 16 17 18 19 16 H 0.000000 17 C 2.700768 0.000000 18 H 2.081306 1.080146 0.000000 19 H 3.722935 1.079536 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635157 0.7830000 0.7641513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5068647990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113123679734E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001378071 0.000119437 -0.001432615 2 8 0.001072419 0.000137398 -0.001143917 3 8 0.000147836 0.000222359 0.000028687 4 6 -0.000489044 -0.000064280 0.000468808 5 6 -0.000299679 -0.000044790 0.000273900 6 6 -0.000237651 -0.000051644 0.000244904 7 6 -0.000263266 -0.000070587 0.000274278 8 6 -0.000337422 -0.000092912 0.000332578 9 6 -0.000469498 -0.000079461 0.000464303 10 1 -0.000051770 -0.000000426 0.000054524 11 1 -0.000015692 -0.000006980 0.000016854 12 1 -0.000026608 -0.000008946 0.000025585 13 1 -0.000050051 -0.000005352 0.000047910 14 6 -0.000165482 -0.000003439 0.000127665 15 1 -0.000018176 0.000001045 0.000012954 16 1 0.000002258 -0.000002936 -0.000000965 17 6 -0.000155888 -0.000042206 0.000179211 18 1 -0.000011045 -0.000001902 0.000013010 19 1 -0.000009311 -0.000004380 0.000012324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432615 RMS 0.000379399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005028558 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.18559 # 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 16 0 1.570437 0.365758 -1.005164 2 8 0 0.966706 -0.727198 -1.658823 3 8 0 2.790305 0.607992 -0.340205 4 6 0 -1.112684 -1.654513 0.480048 5 6 0 -1.769426 -0.416923 0.021146 6 6 0 -1.227311 0.870713 0.532276 7 6 0 -0.084175 0.795118 1.459263 8 6 0 0.452197 -0.380133 1.844292 9 6 0 -0.073025 -1.641461 1.336589 10 1 0 -1.507944 -2.588991 0.079023 11 1 0 0.296926 1.744083 1.839108 12 1 0 1.291578 -0.430020 2.538805 13 1 0 0.410131 -2.557468 1.672630 14 6 0 -2.808129 -0.481378 -0.828339 15 1 0 -3.202969 -1.411054 -1.212115 16 1 0 -3.331728 0.385665 -1.203629 17 6 0 -1.732674 2.064960 0.180688 18 1 0 -2.569420 2.186432 -0.491473 19 1 0 -1.349096 3.004799 0.548070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409366 0.000000 3 O 1.410293 2.616677 0.000000 4 C 3.672395 3.123866 4.585310 0.000000 5 C 3.580585 3.225675 4.687448 1.474290 0.000000 6 C 3.232042 3.488257 4.119646 2.528366 1.487666 7 C 2.999249 3.625500 3.396430 2.831499 2.525331 8 C 3.150589 3.557665 3.348905 2.435992 2.874165 9 C 3.494811 3.299910 4.008782 1.347117 2.471369 10 H 4.402548 3.551094 5.373211 1.091009 2.188516 11 H 3.407564 4.334899 3.501006 3.922307 3.499249 12 H 3.642903 4.220656 3.407690 3.393868 3.963398 13 H 4.130635 3.841646 4.442620 2.134607 3.472723 14 C 4.463267 3.872920 5.724288 2.441855 1.343385 15 H 5.097578 4.248929 6.384051 2.700366 2.136416 16 H 4.906221 4.463429 6.186616 3.452717 2.141263 17 C 3.899241 4.297278 4.780317 3.782656 2.487277 18 H 4.551610 4.728227 5.589366 4.221231 2.771322 19 H 4.230928 4.915395 4.865014 4.665801 3.487478 6 7 8 9 10 6 C 0.000000 7 C 1.473696 0.000000 8 C 2.471184 1.348020 0.000000 9 C 2.879291 2.439691 1.457590 0.000000 10 H 3.500535 3.922292 3.440549 2.130323 0.000000 11 H 2.189494 1.090896 2.129889 3.442571 5.013081 12 H 3.473164 2.135198 1.090595 2.185189 4.306855 13 H 3.966617 3.395541 2.184497 1.088775 2.493911 14 C 2.485641 3.779219 4.216982 3.676072 2.637388 15 H 3.486056 4.661581 4.874901 4.042961 2.434683 16 H 2.770778 4.219626 4.918776 4.602293 3.717521 17 C 1.343589 2.442295 3.676918 4.222334 4.660483 18 H 2.140195 3.452183 4.601438 4.922050 4.925125 19 H 2.137616 2.704253 4.047544 4.882402 5.615667 11 12 13 14 15 11 H 0.000000 12 H 2.491110 0.000000 13 H 4.306259 2.460334 0.000000 14 C 4.659326 5.305459 4.574079 0.000000 15 H 5.613744 5.935721 4.763456 1.080500 0.000000 16 H 4.926528 6.003841 5.562051 1.080168 1.801347 17 C 2.640568 4.575122 5.308894 2.942546 4.022977 18 H 3.720648 5.561988 6.005469 2.699569 3.723254 19 H 2.442452 4.768036 5.941240 4.022028 5.102436 16 17 18 19 16 H 0.000000 17 C 2.700618 0.000000 18 H 2.081115 1.080139 0.000000 19 H 3.722787 1.079536 1.799879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576939 0.7769709 0.7589598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0529629573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115043571809E-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=5.75D-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 16 0.001299218 0.000117807 -0.001354268 2 8 0.000986036 0.000104244 -0.001021743 3 8 0.000122023 0.000193295 0.000021322 4 6 -0.000433260 -0.000053943 0.000410437 5 6 -0.000271399 -0.000037499 0.000246626 6 6 -0.000221769 -0.000044545 0.000228027 7 6 -0.000249604 -0.000062873 0.000260415 8 6 -0.000320992 -0.000082953 0.000317578 9 6 -0.000429210 -0.000069892 0.000422352 10 1 -0.000045009 -0.000000576 0.000046120 11 1 -0.000015340 -0.000006305 0.000016626 12 1 -0.000025967 -0.000008066 0.000025477 13 1 -0.000045646 -0.000004562 0.000043236 14 6 -0.000158593 -0.000001641 0.000124220 15 1 -0.000016922 0.000001056 0.000012163 16 1 0.000000143 -0.000002280 0.000000847 17 6 -0.000152950 -0.000036005 0.000174978 18 1 -0.000010841 -0.000001531 0.000012673 19 1 -0.000009918 -0.000003730 0.000012916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354268 RMS 0.000351266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005468714 at pt 143 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.48878 # 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 16 0 1.580913 0.366710 -1.016730 2 8 0 0.982830 -0.725836 -1.675597 3 8 0 2.793163 0.611352 -0.339349 4 6 0 -1.121944 -1.655667 0.488961 5 6 0 -1.775244 -0.417628 0.026602 6 6 0 -1.232185 0.869729 0.537370 7 6 0 -0.089802 0.793684 1.465177 8 6 0 0.445002 -0.381759 1.851427 9 6 0 -0.082515 -1.642989 1.345709 10 1 0 -1.519614 -2.590167 0.090428 11 1 0 0.292778 1.742580 1.843612 12 1 0 1.284506 -0.432062 2.545690 13 1 0 0.398466 -2.559326 1.684006 14 6 0 -2.811768 -0.481434 -0.825606 15 1 0 -3.207424 -1.410930 -1.208951 16 1 0 -3.332647 0.386028 -1.203695 17 6 0 -1.736153 2.064229 0.184638 18 1 0 -2.572367 2.186101 -0.488100 19 1 0 -1.351858 3.003913 0.551667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409066 0.000000 3 O 1.410051 2.617429 0.000000 4 C 3.696289 3.159109 4.599298 0.000000 5 C 3.601044 3.255679 4.697134 1.474217 0.000000 6 C 3.252964 3.514163 4.127811 2.528264 1.487644 7 C 3.022162 3.650198 3.406031 2.831543 2.525370 8 C 3.174402 3.584348 3.361493 2.436078 2.874155 9 C 3.519518 3.332330 4.023804 1.347068 2.471212 10 H 4.425177 3.585638 5.388365 1.090991 2.188458 11 H 3.425473 4.353628 3.506696 3.922320 3.499248 12 H 3.662886 4.242237 3.418802 3.393869 3.963343 13 H 4.153774 3.871704 4.458894 2.134568 3.472589 14 C 4.477893 3.896305 5.731133 2.441805 1.343395 15 H 5.111274 4.271457 6.391626 2.700375 2.136441 16 H 4.917154 4.481325 6.190591 3.452652 2.141261 17 C 3.915072 4.317153 4.785407 3.782524 2.487191 18 H 4.565016 4.746468 5.593825 4.221084 2.771232 19 H 4.244509 4.931785 4.868209 4.665670 3.487390 6 7 8 9 10 6 C 0.000000 7 C 1.473651 0.000000 8 C 2.471016 1.347913 0.000000 9 C 2.879046 2.439611 1.457644 0.000000 10 H 3.500465 3.922340 3.440626 2.130290 0.000000 11 H 2.189441 1.090864 2.129800 3.442503 5.013095 12 H 3.473002 2.135107 1.090550 2.185188 4.306835 13 H 3.966385 3.395433 2.184489 1.088788 2.493887 14 C 2.485644 3.779248 4.216988 3.675955 2.637335 15 H 3.486059 4.661636 4.874969 4.042919 2.434684 16 H 2.770779 4.219610 4.918730 4.602144 3.717469 17 C 1.343591 2.442240 3.676748 4.222093 4.660383 18 H 2.140213 3.452136 4.601283 4.921803 4.925009 19 H 2.137585 2.704145 4.047327 4.882155 5.615570 11 12 13 14 15 11 H 0.000000 12 H 2.491085 0.000000 13 H 4.306163 2.460248 0.000000 14 C 4.659310 5.305425 4.573990 0.000000 15 H 5.613749 5.935735 4.763449 1.080490 0.000000 16 H 4.926462 6.003771 5.561936 1.080165 1.801323 17 C 2.640495 4.574977 5.308669 2.942438 4.022867 18 H 3.720571 5.561846 6.005245 2.699438 3.723111 19 H 2.442316 4.767858 5.940998 4.021923 5.102327 16 17 18 19 16 H 0.000000 17 C 2.700486 0.000000 18 H 2.080953 1.080131 0.000000 19 H 3.722654 1.079537 1.799882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519769 0.7709989 0.7536861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6023341175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116809773299E-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 16 0.001226817 0.000113946 -0.001281588 2 8 0.000906613 0.000073888 -0.000913870 3 8 0.000097443 0.000167519 0.000013706 4 6 -0.000382789 -0.000044797 0.000358775 5 6 -0.000246261 -0.000030787 0.000222959 6 6 -0.000208366 -0.000037895 0.000214473 7 6 -0.000240043 -0.000055478 0.000251628 8 6 -0.000305220 -0.000073458 0.000303869 9 6 -0.000390538 -0.000060852 0.000382267 10 1 -0.000038950 -0.000000724 0.000038794 11 1 -0.000015489 -0.000005535 0.000017089 12 1 -0.000025292 -0.000007201 0.000025307 13 1 -0.000041245 -0.000003937 0.000038684 14 6 -0.000150550 0.000000432 0.000119667 15 1 -0.000015549 0.000001087 0.000011210 16 1 -0.000001545 -0.000001626 0.000002273 17 6 -0.000148452 -0.000030264 0.000169468 18 1 -0.000010284 -0.000001186 0.000012012 19 1 -0.000010304 -0.000003131 0.000013275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281588 RMS 0.000325932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006062928 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.79197 # 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 16 0 1.591578 0.367664 -1.028658 2 8 0 0.998927 -0.724850 -1.691871 3 8 0 2.795878 0.614559 -0.338514 4 6 0 -1.130808 -1.656700 0.497392 5 6 0 -1.780978 -0.418246 0.031954 6 6 0 -1.237168 0.868824 0.542588 7 6 0 -0.095704 0.792318 1.471423 8 6 0 0.437576 -0.383319 1.858841 9 6 0 -0.091851 -1.644417 1.354650 10 1 0 -1.530483 -2.591175 0.100857 11 1 0 0.288162 1.741124 1.848681 12 1 0 1.277022 -0.434046 2.553073 13 1 0 0.387096 -2.561065 1.695018 14 6 0 -2.815493 -0.481433 -0.822753 15 1 0 -3.211841 -1.410741 -1.205808 16 1 0 -3.333940 0.386413 -1.203286 17 6 0 -1.739797 2.063571 0.188775 18 1 0 -2.575367 2.185841 -0.484676 19 1 0 -1.354947 3.003091 0.555643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408785 0.000000 3 O 1.409821 2.618135 0.000000 4 C 3.719982 3.193272 4.612616 0.000000 5 C 3.621697 3.285339 4.706543 1.474151 0.000000 6 C 3.274413 3.540159 4.135995 2.528167 1.487624 7 C 3.045924 3.675111 3.415950 2.831583 2.525407 8 C 3.198960 3.610999 3.374273 2.436159 2.874146 9 C 3.544370 3.364029 4.038410 1.347024 2.471067 10 H 4.447224 3.618695 5.402516 1.090974 2.188405 11 H 3.444469 4.372839 3.513063 3.922329 3.499245 12 H 3.683813 4.263972 3.430419 3.393870 3.963288 13 H 4.176917 3.900902 4.474603 2.134530 3.472463 14 C 4.492843 3.919747 5.737872 2.441761 1.343405 15 H 5.125128 4.293864 6.398963 2.700386 2.136462 16 H 4.928649 4.499706 6.194720 3.452594 2.141258 17 C 3.931450 4.337364 4.790618 3.782397 2.487107 18 H 4.578769 4.764979 5.598265 4.220940 2.771143 19 H 4.258814 4.948695 4.871751 4.665542 3.487305 6 7 8 9 10 6 C 0.000000 7 C 1.473610 0.000000 8 C 2.470860 1.347814 0.000000 9 C 2.878815 2.439534 1.457692 0.000000 10 H 3.500394 3.922380 3.440696 2.130261 0.000000 11 H 2.189387 1.090830 2.129715 3.442436 5.013100 12 H 3.472848 2.135021 1.090505 2.185183 4.306815 13 H 3.966166 3.395330 2.184482 1.088800 2.493866 14 C 2.485651 3.779276 4.216992 3.675846 2.637294 15 H 3.486064 4.661689 4.875029 4.042881 2.434699 16 H 2.770785 4.219596 4.918682 4.602005 3.717429 17 C 1.343592 2.442193 3.676594 4.221867 4.660279 18 H 2.140230 3.452095 4.601140 4.921570 4.924888 19 H 2.137554 2.704046 4.047127 4.881921 5.615466 11 12 13 14 15 11 H 0.000000 12 H 2.491060 0.000000 13 H 4.306069 2.460170 0.000000 14 C 4.659291 5.305386 4.573906 0.000000 15 H 5.613749 5.935740 4.763443 1.080480 0.000000 16 H 4.926395 6.003695 5.561826 1.080162 1.801299 17 C 2.640431 4.574843 5.308455 2.942338 4.022763 18 H 3.720501 5.561712 6.005029 2.699316 3.722974 19 H 2.442195 4.767693 5.940768 4.021825 5.102223 16 17 18 19 16 H 0.000000 17 C 2.700368 0.000000 18 H 2.080811 1.080123 0.000000 19 H 3.722532 1.079537 1.799885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463499 0.7650879 0.7483486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1551944380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118438494858E-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=9.94D-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 16 0.001160171 0.000107976 -0.001213990 2 8 0.000834340 0.000046483 -0.000819425 3 8 0.000074013 0.000144735 0.000005988 4 6 -0.000336965 -0.000036663 0.000312870 5 6 -0.000223718 -0.000024580 0.000202291 6 6 -0.000196871 -0.000031670 0.000203492 7 6 -0.000233523 -0.000048384 0.000246509 8 6 -0.000290460 -0.000064522 0.000291675 9 6 -0.000353965 -0.000052378 0.000344649 10 1 -0.000033476 -0.000000853 0.000032367 11 1 -0.000015979 -0.000004709 0.000018008 12 1 -0.000024647 -0.000006372 0.000025131 13 1 -0.000036957 -0.000003451 0.000034362 14 6 -0.000141921 0.000002634 0.000114585 15 1 -0.000014129 0.000001132 0.000010189 16 1 -0.000002914 -0.000000984 0.000003413 17 6 -0.000142979 -0.000024942 0.000163252 18 1 -0.000009477 -0.000000867 0.000011159 19 1 -0.000010542 -0.000002585 0.000013475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213990 RMS 0.000303189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006809549 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 9.09515 # 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 16 0 1.602414 0.368592 -1.040937 2 8 0 1.014969 -0.724259 -1.707660 3 8 0 2.798422 0.617613 -0.337709 4 6 0 -1.139237 -1.657606 0.505317 5 6 0 -1.786616 -0.418769 0.037208 6 6 0 -1.242272 0.868009 0.547961 7 6 0 -0.101937 0.791031 1.478079 8 6 0 0.429923 -0.384797 1.866545 9 6 0 -0.100974 -1.645730 1.363362 10 1 0 -1.540498 -2.592014 0.110276 11 1 0 0.282957 1.739727 1.854470 12 1 0 1.269119 -0.435953 2.560979 13 1 0 0.376125 -2.562669 1.705571 14 6 0 -2.819274 -0.481362 -0.819799 15 1 0 -3.216164 -1.410476 -1.202736 16 1 0 -3.335588 0.386835 -1.202412 17 6 0 -1.743579 2.062995 0.193076 18 1 0 -2.578348 2.185665 -0.481283 19 1 0 -1.358347 3.002343 0.559983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408522 0.000000 3 O 1.409601 2.618796 0.000000 4 C 3.743398 3.226299 4.625199 0.000000 5 C 3.642507 3.314629 4.715635 1.474091 0.000000 6 C 3.296400 3.566270 4.144190 2.528076 1.487608 7 C 3.070620 3.700341 3.426257 2.831622 2.525444 8 C 3.224249 3.637645 3.387233 2.436236 2.874139 9 C 3.569268 3.394939 4.052512 1.346986 2.470932 10 H 4.468598 3.650179 5.415590 1.090956 2.188357 11 H 3.464731 4.392703 3.520277 3.922336 3.499239 12 H 3.705695 4.285906 3.442551 3.393871 3.963235 13 H 4.199926 3.929125 4.489622 2.134495 3.472346 14 C 4.508066 3.943187 5.744446 2.441723 1.343414 15 H 5.139062 4.316055 6.405986 2.700398 2.136481 16 H 4.940675 4.518535 6.198955 3.452541 2.141255 17 C 3.948349 4.357887 4.795897 3.782274 2.487026 18 H 4.592792 4.783679 5.602593 4.220800 2.771056 19 H 4.273839 4.966126 4.875604 4.665418 3.487222 6 7 8 9 10 6 C 0.000000 7 C 1.473571 0.000000 8 C 2.470714 1.347722 0.000000 9 C 2.878598 2.439460 1.457736 0.000000 10 H 3.500324 3.922414 3.440762 2.130236 0.000000 11 H 2.189334 1.090796 2.129636 3.442369 5.013100 12 H 3.472701 2.134938 1.090461 2.185177 4.306796 13 H 3.965958 3.395232 2.184475 1.088810 2.493847 14 C 2.485660 3.779305 4.216996 3.675745 2.637263 15 H 3.486070 4.661739 4.875085 4.042847 2.434725 16 H 2.770795 4.219586 4.918637 4.601874 3.717397 17 C 1.343593 2.442153 3.676452 4.221653 4.660172 18 H 2.140247 3.452059 4.601007 4.921350 4.924763 19 H 2.137522 2.703954 4.046942 4.881700 5.615358 11 12 13 14 15 11 H 0.000000 12 H 2.491035 0.000000 13 H 4.305979 2.460097 0.000000 14 C 4.659269 5.305345 4.573828 0.000000 15 H 5.613745 5.935740 4.763437 1.080470 0.000000 16 H 4.926328 6.003617 5.561722 1.080157 1.801275 17 C 2.640374 4.574719 5.308253 2.942242 4.022661 18 H 3.720439 5.561586 6.004824 2.699199 3.722840 19 H 2.442084 4.767541 5.940549 4.021730 5.102121 16 17 18 19 16 H 0.000000 17 C 2.700258 0.000000 18 H 2.080680 1.080114 0.000000 19 H 3.722419 1.079537 1.799888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407996 0.7592424 0.7429673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7118396692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119944815673E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-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 16 0.001098538 0.000100076 -0.001150858 2 8 0.000769166 0.000022091 -0.000737328 3 8 0.000051726 0.000124677 -0.000001680 4 6 -0.000295243 -0.000029395 0.000271930 5 6 -0.000203340 -0.000018837 0.000184126 6 6 -0.000186814 -0.000025852 0.000194460 7 6 -0.000229148 -0.000041620 0.000243871 8 6 -0.000276894 -0.000056212 0.000280992 9 6 -0.000319787 -0.000044455 0.000309857 10 1 -0.000028497 -0.000000937 0.000026707 11 1 -0.000016693 -0.000003880 0.000019184 12 1 -0.000024078 -0.000005595 0.000024976 13 1 -0.000032864 -0.000003064 0.000030335 14 6 -0.000133149 0.000004866 0.000109376 15 1 -0.000012714 0.000001192 0.000009165 16 1 -0.000004045 -0.000000370 0.000004348 17 6 -0.000136982 -0.000020017 0.000156753 18 1 -0.000008497 -0.000000577 0.000010226 19 1 -0.000010683 -0.000002093 0.000013561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150858 RMS 0.000282800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007694983 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.39834 # 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 16 0 1.613397 0.369465 -1.053548 2 8 0 1.030938 -0.724079 -1.722989 3 8 0 2.800762 0.620514 -0.336942 4 6 0 -1.147187 -1.658378 0.512713 5 6 0 -1.792141 -0.419190 0.042363 6 6 0 -1.247503 0.867293 0.553507 7 6 0 -0.108542 0.789838 1.485210 8 6 0 0.422047 -0.386176 1.874555 9 6 0 -0.109829 -1.646914 1.371803 10 1 0 -1.549599 -2.592681 0.118644 11 1 0 0.277066 1.738402 1.861101 12 1 0 1.260791 -0.437764 2.569434 13 1 0 0.365639 -2.564122 1.715588 14 6 0 -2.823087 -0.481215 -0.816757 15 1 0 -3.220347 -1.410127 -1.199770 16 1 0 -3.337580 0.387304 -1.201076 17 6 0 -1.747476 2.062512 0.197522 18 1 0 -2.581247 2.185581 -0.477983 19 1 0 -1.362045 3.001682 0.564675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408278 0.000000 3 O 1.409391 2.619414 0.000000 4 C 3.766450 3.258144 4.636977 0.000000 5 C 3.663425 3.343531 4.724363 1.474036 0.000000 6 C 3.318917 3.592519 4.152379 2.527992 1.487594 7 C 3.096301 3.725976 3.436999 2.831659 2.525482 8 C 3.250245 3.664321 3.400357 2.436311 2.874134 9 C 3.594109 3.425013 4.066028 1.346952 2.470807 10 H 4.489197 3.680008 5.427506 1.090939 2.188312 11 H 3.486394 4.413370 3.528471 3.922341 3.499232 12 H 3.728532 4.308097 3.455212 3.393871 3.963183 13 H 4.222670 3.956285 4.503844 2.134460 3.472236 14 C 4.523507 3.966579 5.750800 2.441689 1.343423 15 H 5.153000 4.337954 6.412622 2.700410 2.136498 16 H 4.953206 4.537787 6.203253 3.452493 2.141251 17 C 3.965734 4.378702 4.801195 3.782157 2.486948 18 H 4.607015 4.802503 5.606723 4.220666 2.770971 19 H 4.289576 4.984081 4.879737 4.665300 3.487142 6 7 8 9 10 6 C 0.000000 7 C 1.473534 0.000000 8 C 2.470577 1.347636 0.000000 9 C 2.878394 2.439390 1.457777 0.000000 10 H 3.500256 3.922446 3.440825 2.130215 0.000000 11 H 2.189280 1.090762 2.129561 3.442305 5.013097 12 H 3.472560 2.134858 1.090417 2.185169 4.306777 13 H 3.965762 3.395139 2.184468 1.088819 2.493828 14 C 2.485671 3.779336 4.217000 3.675652 2.637241 15 H 3.486077 4.661790 4.875139 4.042817 2.434758 16 H 2.770807 4.219579 4.918595 4.601753 3.717372 17 C 1.343594 2.442118 3.676321 4.221453 4.660064 18 H 2.140263 3.452027 4.600885 4.921141 4.924637 19 H 2.137489 2.703869 4.046770 4.881490 5.615249 11 12 13 14 15 11 H 0.000000 12 H 2.491013 0.000000 13 H 4.305895 2.460031 0.000000 14 C 4.659246 5.305303 4.573756 0.000000 15 H 5.613739 5.935738 4.763434 1.080459 0.000000 16 H 4.926262 6.003540 5.561625 1.080152 1.801251 17 C 2.640324 4.574605 5.308061 2.942150 4.022561 18 H 3.720381 5.561469 6.004628 2.699084 3.722706 19 H 2.441983 4.767401 5.940342 4.021638 5.102021 16 17 18 19 16 H 0.000000 17 C 2.700154 0.000000 18 H 2.080553 1.080105 0.000000 19 H 3.722310 1.079536 1.799892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353152 0.7534684 0.7375625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2726461521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121342512447E-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=9.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001041220 0.000090484 -0.001091442 2 8 0.000710840 0.000000698 -0.000666363 3 8 0.000030553 0.000107086 -0.000009220 4 6 -0.000257204 -0.000022870 0.000235352 5 6 -0.000184798 -0.000013538 0.000168067 6 6 -0.000177824 -0.000020437 0.000186866 7 6 -0.000226169 -0.000035230 0.000242730 8 6 -0.000264547 -0.000048564 0.000271638 9 6 -0.000288130 -0.000037045 0.000278000 10 1 -0.000023941 -0.000000938 0.000021717 11 1 -0.000017543 -0.000003112 0.000020449 12 1 -0.000023607 -0.000004883 0.000024833 13 1 -0.000029019 -0.000002734 0.000026637 14 6 -0.000124553 0.000007059 0.000104301 15 1 -0.000011345 0.000001276 0.000008187 16 1 -0.000004988 0.000000195 0.000005133 17 6 -0.000130775 -0.000015472 0.000150250 18 1 -0.000007404 -0.000000317 0.000009302 19 1 -0.000010766 -0.000001659 0.000013564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091442 RMS 0.000264499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008703575 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.70152 # 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 16 0 1.624496 0.370254 -1.066460 2 8 0 1.046821 -0.724314 -1.737891 3 8 0 2.802868 0.623267 -0.336223 4 6 0 -1.154619 -1.659008 0.519554 5 6 0 -1.797535 -0.419500 0.047417 6 6 0 -1.252861 0.866684 0.559239 7 6 0 -0.115548 0.788749 1.492859 8 6 0 0.413952 -0.387440 1.882880 9 6 0 -0.118373 -1.647958 1.379942 10 1 0 -1.557730 -2.593175 0.125925 11 1 0 0.270420 1.737161 1.868664 12 1 0 1.252029 -0.439459 2.578463 13 1 0 0.355710 -2.565412 1.725008 14 6 0 -2.826911 -0.480982 -0.813637 15 1 0 -3.224351 -1.409687 -1.196935 16 1 0 -3.339908 0.387829 -1.199277 17 6 0 -1.751465 2.062130 0.202096 18 1 0 -2.584015 2.185597 -0.474827 19 1 0 -1.366026 3.001117 0.569708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408051 0.000000 3 O 1.409192 2.619990 0.000000 4 C 3.789040 3.288775 4.647885 0.000000 5 C 3.684390 3.372031 4.732679 1.473985 0.000000 6 C 3.341934 3.618925 4.160533 2.527914 1.487583 7 C 3.122980 3.752094 3.448199 2.831697 2.525520 8 C 3.276908 3.691069 3.413629 2.436383 2.874131 9 C 3.618792 3.454226 4.078889 1.346921 2.470692 10 H 4.508908 3.708117 5.438188 1.090922 2.188272 11 H 3.509545 4.434963 3.537736 3.922346 3.499224 12 H 3.752310 4.330608 3.468413 3.393871 3.963134 13 H 4.245025 3.982328 4.517181 2.134428 3.472134 14 C 4.539113 3.989894 5.756882 2.441660 1.343431 15 H 5.166868 4.359504 6.418807 2.700423 2.136512 16 H 4.966212 4.557451 6.207575 3.452450 2.141248 17 C 3.983566 4.399799 4.806461 3.782046 2.486873 18 H 4.621370 4.821398 5.610578 4.220539 2.770888 19 H 4.306009 5.002568 4.884113 4.665188 3.487064 6 7 8 9 10 6 C 0.000000 7 C 1.473500 0.000000 8 C 2.470449 1.347556 0.000000 9 C 2.878202 2.439324 1.457815 0.000000 10 H 3.500191 3.922475 3.440885 2.130198 0.000000 11 H 2.189225 1.090727 2.129491 3.442244 5.013091 12 H 3.472427 2.134783 1.090373 2.185160 4.306760 13 H 3.965577 3.395051 2.184463 1.088828 2.493810 14 C 2.485684 3.779369 4.217007 3.675568 2.637226 15 H 3.486085 4.661842 4.875192 4.042792 2.434796 16 H 2.770821 4.219577 4.918557 4.601640 3.717352 17 C 1.343595 2.442088 3.676202 4.221264 4.659958 18 H 2.140279 3.452000 4.600773 4.920946 4.924513 19 H 2.137456 2.703789 4.046611 4.881293 5.615141 11 12 13 14 15 11 H 0.000000 12 H 2.490993 0.000000 13 H 4.305815 2.459969 0.000000 14 C 4.659222 5.305263 4.573690 0.000000 15 H 5.613731 5.935735 4.763432 1.080449 0.000000 16 H 4.926198 6.003467 5.561535 1.080147 1.801228 17 C 2.640279 4.574500 5.307880 2.942060 4.022461 18 H 3.720328 5.561361 6.004443 2.698969 3.722571 19 H 2.441890 4.767271 5.940146 4.021547 5.101921 16 17 18 19 16 H 0.000000 17 C 2.700052 0.000000 18 H 2.080426 1.080096 0.000000 19 H 3.722203 1.079536 1.799896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298891 0.7477728 0.7321538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8380518937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122643881288E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-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 16 0.000987403 0.000079463 -0.001034938 2 8 0.000658951 -0.000017784 -0.000605256 3 8 0.000010588 0.000091749 -0.000016531 4 6 -0.000222526 -0.000016993 0.000202641 5 6 -0.000167844 -0.000008678 0.000153787 6 6 -0.000169606 -0.000015425 0.000180288 7 6 -0.000223953 -0.000029270 0.000242263 8 6 -0.000253314 -0.000041606 0.000263287 9 6 -0.000258998 -0.000030090 0.000249047 10 1 -0.000019754 -0.000000814 0.000017337 11 1 -0.000018463 -0.000002467 0.000021666 12 1 -0.000023236 -0.000004249 0.000024673 13 1 -0.000025454 -0.000002416 0.000023275 14 6 -0.000116344 0.000009167 0.000099501 15 1 -0.000010046 0.000001391 0.000007282 16 1 -0.000005781 0.000000690 0.000005814 17 6 -0.000124573 -0.000011294 0.000143914 18 1 -0.000006237 -0.000000089 0.000008453 19 1 -0.000010814 -0.000001287 0.000013498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034938 RMS 0.000247997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009802796 at pt 143 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.00469 # 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 16 0 1.635677 0.370928 -1.079633 2 8 0 1.062613 -0.724967 -1.752409 3 8 0 2.804712 0.625879 -0.335558 4 6 0 -1.161498 -1.659490 0.525821 5 6 0 -1.802781 -0.419695 0.052364 6 6 0 -1.258339 0.866190 0.565161 7 6 0 -0.122966 0.787775 1.501050 8 6 0 0.405646 -0.388578 1.891524 9 6 0 -0.126567 -1.648852 1.387754 10 1 0 -1.564843 -2.593494 0.132089 11 1 0 0.262976 1.736016 1.877211 12 1 0 1.242831 -0.441027 2.588080 13 1 0 0.346396 -2.566528 1.733790 14 6 0 -2.830728 -0.480658 -0.810444 15 1 0 -3.228149 -1.409150 -1.194248 16 1 0 -3.342568 0.388416 -1.197011 17 6 0 -1.755529 2.061858 0.206785 18 1 0 -2.586614 2.185720 -0.471848 19 1 0 -1.370278 3.000657 0.575074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407841 0.000000 3 O 1.409002 2.620526 0.000000 4 C 3.811072 3.318183 4.657865 0.000000 5 C 3.705334 3.400130 4.740538 1.473940 0.000000 6 C 3.365406 3.645508 4.168623 2.527842 1.487574 7 C 3.150636 3.778754 3.459861 2.831735 2.525559 8 C 3.304179 3.717932 3.427030 2.436453 2.874131 9 C 3.643215 3.482576 4.091039 1.346894 2.470584 10 H 4.527626 3.734468 5.447573 1.090905 2.188235 11 H 3.534218 4.457577 3.548122 3.922351 3.499215 12 H 3.776998 4.353499 3.482157 3.393872 3.963088 13 H 4.266877 4.007231 4.529567 2.134396 3.472037 14 C 4.554826 4.013115 5.762648 2.441635 1.343439 15 H 5.180600 4.380672 6.424492 2.700436 2.136524 16 H 4.979660 4.577522 6.211887 3.452411 2.141244 17 C 4.001800 4.421172 4.811649 3.781942 2.486802 18 H 4.635798 4.840330 5.614096 4.220420 2.770809 19 H 4.323112 5.021595 4.888698 4.665082 3.486989 6 7 8 9 10 6 C 0.000000 7 C 1.473468 0.000000 8 C 2.470330 1.347482 0.000000 9 C 2.878021 2.439262 1.457850 0.000000 10 H 3.500130 3.922504 3.440944 2.130183 0.000000 11 H 2.189171 1.090692 2.129427 3.442186 5.013085 12 H 3.472301 2.134711 1.090330 2.185149 4.306743 13 H 3.965403 3.394969 2.184458 1.088836 2.493793 14 C 2.485698 3.779404 4.217017 3.675492 2.637216 15 H 3.486092 4.661895 4.875246 4.042771 2.434836 16 H 2.770835 4.219580 4.918524 4.601536 3.717338 17 C 1.343597 2.442063 3.676093 4.221087 4.659854 18 H 2.140295 3.451976 4.600670 4.920762 4.924393 19 H 2.137423 2.703713 4.046463 4.881107 5.615035 11 12 13 14 15 11 H 0.000000 12 H 2.490977 0.000000 13 H 4.305742 2.459911 0.000000 14 C 4.659199 5.305226 4.573630 0.000000 15 H 5.613722 5.935733 4.763433 1.080438 0.000000 16 H 4.926135 6.003397 5.561451 1.080141 1.801206 17 C 2.640238 4.574403 5.307710 2.941971 4.022362 18 H 3.720279 5.561260 6.004269 2.698853 3.722435 19 H 2.441802 4.767151 5.939961 4.021458 5.101821 16 17 18 19 16 H 0.000000 17 C 2.699952 0.000000 18 H 2.080295 1.080087 0.000000 19 H 3.722098 1.079536 1.799900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245181 0.7421631 0.7267591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4085206345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123859585400E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000936261 0.000067291 -0.000980459 2 8 0.000612983 -0.000033479 -0.000552718 3 8 -0.000008068 0.000078458 -0.000023556 4 6 -0.000190976 -0.000011680 0.000173419 5 6 -0.000152298 -0.000004259 0.000141020 6 6 -0.000161919 -0.000010815 0.000174375 7 6 -0.000221970 -0.000023781 0.000241784 8 6 -0.000243001 -0.000035360 0.000255535 9 6 -0.000232285 -0.000023529 0.000222826 10 1 -0.000015897 -0.000000529 0.000013521 11 1 -0.000019397 -0.000001992 0.000022726 12 1 -0.000022956 -0.000003701 0.000024453 13 1 -0.000022180 -0.000002074 0.000020239 14 6 -0.000108648 0.000011155 0.000095035 15 1 -0.000008833 0.000001541 0.000006469 16 1 -0.000006435 0.000001093 0.000006413 17 6 -0.000118508 -0.000007471 0.000137824 18 1 -0.000005034 0.000000109 0.000007725 19 1 -0.000010838 -0.000000979 0.000013369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980459 RMS 0.000232988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010963357 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.30787 # 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 16 0 1.646903 0.371459 -1.093016 2 8 0 1.078322 -0.726029 -1.766595 3 8 0 2.806268 0.628359 -0.334955 4 6 0 -1.167799 -1.659819 0.531504 5 6 0 -1.807865 -0.419768 0.057202 6 6 0 -1.263928 0.865816 0.571268 7 6 0 -0.130798 0.786922 1.509785 8 6 0 0.397141 -0.389581 1.900481 9 6 0 -0.134384 -1.649588 1.395221 10 1 0 -1.570907 -2.593633 0.137125 11 1 0 0.254715 1.734974 1.886761 12 1 0 1.233204 -0.442456 2.598285 13 1 0 0.337733 -2.567462 1.741908 14 6 0 -2.834528 -0.480238 -0.807181 15 1 0 -3.231725 -1.408512 -1.191712 16 1 0 -3.345556 0.389071 -1.194277 17 6 0 -1.759653 2.061700 0.211579 18 1 0 -2.589021 2.185956 -0.469064 19 1 0 -1.374790 3.000308 0.580761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407648 0.000000 3 O 1.408823 2.621022 0.000000 4 C 3.832454 3.346384 4.666875 0.000000 5 C 3.726186 3.427843 4.747903 1.473898 0.000000 6 C 3.389273 3.672290 4.176617 2.527777 1.487568 7 C 3.179214 3.806003 3.471968 2.831774 2.525600 8 C 3.331983 3.744951 3.440534 2.436522 2.874133 9 C 3.667279 3.510085 4.102436 1.346870 2.470484 10 H 4.545253 3.759058 5.455617 1.090889 2.188202 11 H 3.560397 4.481281 3.559640 3.922358 3.499206 12 H 3.802539 4.376823 3.496437 3.393872 3.963044 13 H 4.288121 4.030998 4.540958 2.134366 3.471947 14 C 4.570592 4.036246 5.768064 2.441613 1.343447 15 H 5.194136 4.401452 6.429638 2.700449 2.136534 16 H 4.993517 4.598009 6.216159 3.452375 2.141240 17 C 4.020386 4.442827 4.816721 3.781845 2.486733 18 H 4.650244 4.859285 5.617227 4.220308 2.770733 19 H 4.340853 5.041174 4.893457 4.664982 3.486917 6 7 8 9 10 6 C 0.000000 7 C 1.473439 0.000000 8 C 2.470219 1.347413 0.000000 9 C 2.877851 2.439205 1.457883 0.000000 10 H 3.500072 3.922533 3.441000 2.130170 0.000000 11 H 2.189118 1.090658 2.129368 3.442132 5.013080 12 H 3.472181 2.134643 1.090287 2.185138 4.306728 13 H 3.965239 3.394893 2.184454 1.088843 2.493776 14 C 2.485712 3.779441 4.217029 3.675422 2.637213 15 H 3.486100 4.661949 4.875300 4.042755 2.434879 16 H 2.770850 4.219585 4.918496 4.601440 3.717329 17 C 1.343599 2.442041 3.675993 4.220920 4.659753 18 H 2.140311 3.451956 4.600576 4.920590 4.924277 19 H 2.137390 2.703642 4.046325 4.880931 5.614931 11 12 13 14 15 11 H 0.000000 12 H 2.490965 0.000000 13 H 4.305675 2.459858 0.000000 14 C 4.659175 5.305192 4.573576 0.000000 15 H 5.613713 5.935734 4.763437 1.080428 0.000000 16 H 4.926074 6.003332 5.561374 1.080134 1.801185 17 C 2.640201 4.574314 5.307549 2.941883 4.022263 18 H 3.720233 5.561167 6.004105 2.698738 3.722297 19 H 2.441719 4.767038 5.939786 4.021370 5.101722 16 17 18 19 16 H 0.000000 17 C 2.699853 0.000000 18 H 2.080163 1.080077 0.000000 19 H 3.721994 1.079537 1.799905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192029 0.7366465 0.7213940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9844962449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124998558967E-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 16 0.000886963 0.000054253 -0.000927106 2 8 0.000572349 -0.000046554 -0.000507498 3 8 -0.000025285 0.000067026 -0.000030259 4 6 -0.000162364 -0.000006861 0.000147356 5 6 -0.000138018 -0.000000284 0.000129539 6 6 -0.000154572 -0.000006610 0.000168829 7 6 -0.000219783 -0.000018795 0.000240734 8 6 -0.000233340 -0.000029827 0.000247948 9 6 -0.000207841 -0.000017316 0.000199107 10 1 -0.000012349 -0.000000057 0.000010237 11 1 -0.000020296 -0.000001719 0.000023544 12 1 -0.000022742 -0.000003246 0.000024125 13 1 -0.000019198 -0.000001679 0.000017510 14 6 -0.000101520 0.000012999 0.000090897 15 1 -0.000007719 0.000001730 0.000005755 16 1 -0.000006960 0.000001388 0.000006952 17 6 -0.000112658 -0.000003990 0.000132007 18 1 -0.000003820 0.000000278 0.000007140 19 1 -0.000010846 -0.000000736 0.000013182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927106 RMS 0.000219166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012160065 at pt 143 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.61105 # 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 16 0 1.658134 0.371820 -1.106552 2 8 0 1.093969 -0.727490 -1.780506 3 8 0 2.807519 0.630722 -0.334420 4 6 0 -1.173507 -1.659991 0.536600 5 6 0 -1.812777 -0.419717 0.061925 6 6 0 -1.269620 0.865566 0.577554 7 6 0 -0.139032 0.786195 1.519049 8 6 0 0.388451 -0.390443 1.909736 9 6 0 -0.141804 -1.650160 1.402332 10 1 0 -1.575912 -2.593591 0.141041 11 1 0 0.245644 1.734042 1.897301 12 1 0 1.223160 -0.443740 2.609061 13 1 0 0.329745 -2.568208 1.749354 14 6 0 -2.838304 -0.479720 -0.803847 15 1 0 -3.235074 -1.407772 -1.189327 16 1 0 -3.348867 0.389794 -1.191077 17 6 0 -1.763824 2.061661 0.216470 18 1 0 -2.591224 2.186309 -0.466478 19 1 0 -1.379548 3.000075 0.586758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407472 0.000000 3 O 1.408653 2.621480 0.000000 4 C 3.853102 3.373423 4.674891 0.000000 5 C 3.746877 3.455206 4.754750 1.473860 0.000000 6 C 3.413464 3.699300 4.184484 2.527717 1.487564 7 C 3.208628 3.833875 3.484492 2.831814 2.525640 8 C 3.360229 3.772167 3.454115 2.436589 2.874137 9 C 3.690892 3.536794 4.113057 1.346848 2.470391 10 H 4.561710 3.781922 5.462300 1.090874 2.188172 11 H 3.588023 4.506113 3.572267 3.922365 3.499196 12 H 3.828854 4.400625 3.511231 3.393873 3.963003 13 H 4.308664 4.053664 4.551333 2.134338 3.471863 14 C 4.586360 4.059313 5.773106 2.441595 1.343453 15 H 5.207425 4.421865 6.434225 2.700462 2.136542 16 H 5.007746 4.618933 6.220369 3.452344 2.141237 17 C 4.039275 4.464779 4.821642 3.781752 2.486668 18 H 4.664666 4.878272 5.619939 4.220203 2.770661 19 H 4.359189 5.061320 4.898359 4.664888 3.486848 6 7 8 9 10 6 C 0.000000 7 C 1.473412 0.000000 8 C 2.470115 1.347350 0.000000 9 C 2.877691 2.439151 1.457915 0.000000 10 H 3.500019 3.922561 3.441056 2.130160 0.000000 11 H 2.189065 1.090625 2.129315 3.442082 5.013075 12 H 3.472067 2.134580 1.090245 2.185125 4.306714 13 H 3.965084 3.394822 2.184452 1.088850 2.493761 14 C 2.485726 3.779479 4.217043 3.675359 2.637214 15 H 3.486108 4.662003 4.875354 4.042742 2.434926 16 H 2.770863 4.219592 4.918471 4.601352 3.717324 17 C 1.343601 2.442023 3.675902 4.220762 4.659654 18 H 2.140328 3.451939 4.600490 4.920427 4.924164 19 H 2.137357 2.703574 4.046196 4.880764 5.614831 11 12 13 14 15 11 H 0.000000 12 H 2.490958 0.000000 13 H 4.305614 2.459808 0.000000 14 C 4.659150 5.305160 4.573527 0.000000 15 H 5.613703 5.935735 4.763443 1.080417 0.000000 16 H 4.926011 6.003270 5.561304 1.080128 1.801166 17 C 2.640168 4.574232 5.307396 2.941798 4.022165 18 H 3.720190 5.561081 6.003949 2.698625 3.722160 19 H 2.441641 4.766933 5.939620 4.021284 5.101624 16 17 18 19 16 H 0.000000 17 C 2.699757 0.000000 18 H 2.080032 1.080068 0.000000 19 H 3.721892 1.079537 1.799911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139486 0.7312289 0.7160708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5663580522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126067996549E-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=2.02D-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 16 0.000838707 0.000040652 -0.000874040 2 8 0.000536428 -0.000057213 -0.000468437 3 8 -0.000040903 0.000057266 -0.000036608 4 6 -0.000136544 -0.000002480 0.000124187 5 6 -0.000124901 0.000003248 0.000119152 6 6 -0.000147414 -0.000002812 0.000163404 7 6 -0.000217031 -0.000014325 0.000238674 8 6 -0.000224051 -0.000024995 0.000240120 9 6 -0.000185471 -0.000011422 0.000177615 10 1 -0.000009094 0.000000608 0.000007453 11 1 -0.000021117 -0.000001658 0.000024064 12 1 -0.000022557 -0.000002881 0.000023646 13 1 -0.000016497 -0.000001219 0.000015061 14 6 -0.000094964 0.000014680 0.000087049 15 1 -0.000006711 0.000001954 0.000005141 16 1 -0.000007355 0.000001566 0.000007434 17 6 -0.000107056 -0.000000835 0.000126446 18 1 -0.000002630 0.000000422 0.000006708 19 1 -0.000010837 -0.000000557 0.000012932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874040 RMS 0.000206239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013377035 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.91422 # 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 16 0 1.669329 0.371986 -1.120180 2 8 0 1.109587 -0.729334 -1.794204 3 8 0 2.808450 0.632985 -0.333963 4 6 0 -1.178622 -1.660001 0.541117 5 6 0 -1.817513 -0.419538 0.066534 6 6 0 -1.275401 0.865443 0.584006 7 6 0 -0.147647 0.785595 1.528815 8 6 0 0.379595 -0.391162 1.919265 9 6 0 -0.148819 -1.650565 1.409083 10 1 0 -1.579864 -2.593365 0.143860 11 1 0 0.235786 1.733219 1.908790 12 1 0 1.212723 -0.444877 2.620377 13 1 0 0.322440 -2.568762 1.756126 14 6 0 -2.842055 -0.479102 -0.800443 15 1 0 -3.238199 -1.406928 -1.187081 16 1 0 -3.352498 0.390589 -1.187416 17 6 0 -1.768036 2.061744 0.221454 18 1 0 -2.593224 2.186782 -0.464079 19 1 0 -1.384539 2.999960 0.593053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407312 0.000000 3 O 1.408494 2.621899 0.000000 4 C 3.872945 3.399377 4.681911 0.000000 5 C 3.767342 3.482274 4.761064 1.473825 0.000000 6 C 3.437904 3.726575 4.192201 2.527662 1.487561 7 C 3.238773 3.862396 3.497391 2.831854 2.525680 8 C 3.388810 3.799618 3.467744 2.436654 2.874143 9 C 3.713967 3.562766 4.122894 1.346829 2.470304 10 H 4.576938 3.803136 5.467628 1.090860 2.188145 11 H 3.616996 4.532092 3.585952 3.922375 3.499186 12 H 3.855843 4.424938 3.526508 3.393874 3.962964 13 H 4.328423 4.075284 4.560691 2.134310 3.471784 14 C 4.602083 4.082358 5.777763 2.441580 1.343460 15 H 5.220426 4.441956 6.438247 2.700477 2.136549 16 H 5.022311 4.640325 6.224502 3.452316 2.141233 17 C 4.058416 4.487060 4.826392 3.781664 2.486606 18 H 4.679029 4.897323 5.622215 4.220102 2.770592 19 H 4.378073 5.082056 4.903375 4.664797 3.486782 6 7 8 9 10 6 C 0.000000 7 C 1.473387 0.000000 8 C 2.470018 1.347291 0.000000 9 C 2.877540 2.439101 1.457945 0.000000 10 H 3.499968 3.922590 3.441110 2.130153 0.000000 11 H 2.189013 1.090593 2.129269 3.442037 5.013072 12 H 3.471960 2.134520 1.090204 2.185112 4.306702 13 H 3.964938 3.394756 2.184451 1.088858 2.493746 14 C 2.485740 3.779515 4.217057 3.675302 2.637222 15 H 3.486115 4.662055 4.875408 4.042734 2.434977 16 H 2.770876 4.219598 4.918447 4.601269 3.717325 17 C 1.343603 2.442009 3.675817 4.220612 4.659557 18 H 2.140344 3.451926 4.600410 4.920273 4.924052 19 H 2.137324 2.703509 4.046074 4.880603 5.614731 11 12 13 14 15 11 H 0.000000 12 H 2.490956 0.000000 13 H 4.305561 2.459761 0.000000 14 C 4.659122 5.305130 4.573484 0.000000 15 H 5.613690 5.935738 4.763453 1.080407 0.000000 16 H 4.925945 6.003210 5.561239 1.080122 1.801147 17 C 2.640139 4.574156 5.307250 2.941716 4.022069 18 H 3.720151 5.561000 6.003800 2.698518 3.722026 19 H 2.441568 4.766835 5.939460 4.021200 5.101528 16 17 18 19 16 H 0.000000 17 C 2.699666 0.000000 18 H 2.079910 1.080058 0.000000 19 H 3.721793 1.079538 1.799917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087634 0.7259144 0.7107987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1543846807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127073441259E-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=4.41D-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= 30 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 16 0.000790782 0.000026722 -0.000820596 2 8 0.000504631 -0.000065623 -0.000434440 3 8 -0.000054784 0.000049004 -0.000042588 4 6 -0.000113376 0.000001510 0.000103658 5 6 -0.000112854 0.000006345 0.000109681 6 6 -0.000140335 0.000000578 0.000157899 7 6 -0.000213434 -0.000010366 0.000235285 8 6 -0.000214860 -0.000020840 0.000231704 9 6 -0.000164980 -0.000005832 0.000158075 10 1 -0.000006131 0.000001456 0.000005140 11 1 -0.000021816 -0.000001798 0.000024252 12 1 -0.000022369 -0.000002604 0.000022988 13 1 -0.000014062 -0.000000689 0.000012867 14 6 -0.000088965 0.000016187 0.000083437 15 1 -0.000005807 0.000002209 0.000004620 16 1 -0.000007624 0.000001620 0.000007865 17 6 -0.000101716 0.000002012 0.000121109 18 1 -0.000001496 0.000000545 0.000006422 19 1 -0.000010804 -0.000000435 0.000012622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820596 RMS 0.000193949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014611142 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.21740 # 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 16 0 1.680448 0.371935 -1.133834 2 8 0 1.125222 -0.731546 -1.807757 3 8 0 2.809056 0.635167 -0.333593 4 6 0 -1.183151 -1.659847 0.545069 5 6 0 -1.822073 -0.419229 0.071031 6 6 0 -1.281264 0.865449 0.590609 7 6 0 -0.156618 0.785123 1.539040 8 6 0 0.370596 -0.391737 1.929035 9 6 0 -0.155425 -1.650800 1.415471 10 1 0 -1.582790 -2.592949 0.145624 11 1 0 0.225181 1.732505 1.921169 12 1 0 1.201923 -0.445868 2.632187 13 1 0 0.315816 -2.569121 1.762234 14 6 0 -2.845785 -0.478383 -0.796963 15 1 0 -3.241114 -1.405978 -1.184961 16 1 0 -3.356446 0.391455 -1.183302 17 6 0 -1.772287 2.061951 0.226532 18 1 0 -2.595033 2.187379 -0.461843 19 1 0 -1.389755 2.999965 0.599635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407167 0.000000 3 O 1.408345 2.622282 0.000000 4 C 3.891922 3.424342 4.687948 0.000000 5 C 3.787518 3.509121 4.766847 1.473793 0.000000 6 C 3.462514 3.754162 4.199750 2.527611 1.487560 7 C 3.269525 3.891587 3.510621 2.831894 2.525719 8 C 3.417612 3.827342 3.481394 2.436718 2.874149 9 C 3.736421 3.588075 4.131951 1.346811 2.470222 10 H 4.590891 3.822806 5.471627 1.090847 2.188122 11 H 3.647190 4.559223 3.600627 3.922385 3.499175 12 H 3.883388 4.449786 3.542226 3.393874 3.962926 13 H 4.347325 4.095931 4.569048 2.134285 3.471710 14 C 4.617717 4.105447 5.782036 2.441570 1.343465 15 H 5.233103 4.461796 6.441713 2.700493 2.136554 16 H 5.037175 4.662234 6.228549 3.452292 2.141229 17 C 4.077760 4.509713 4.830958 3.781577 2.486547 18 H 4.693309 4.916493 5.624055 4.220004 2.770528 19 H 4.397454 5.103412 4.908482 4.664709 3.486719 6 7 8 9 10 6 C 0.000000 7 C 1.473365 0.000000 8 C 2.469927 1.347237 0.000000 9 C 2.877397 2.439055 1.457973 0.000000 10 H 3.499921 3.922620 3.441164 2.130147 0.000000 11 H 2.188962 1.090563 2.129228 3.441997 5.013071 12 H 3.471859 2.134464 1.090164 2.185098 4.306690 13 H 3.964800 3.394695 2.184450 1.088865 2.493733 14 C 2.485753 3.779548 4.217070 3.675250 2.637237 15 H 3.486121 4.662105 4.875459 4.042729 2.435035 16 H 2.770886 4.219600 4.918422 4.601191 3.717333 17 C 1.343604 2.441998 3.675737 4.220466 4.659458 18 H 2.140361 3.451916 4.600336 4.920123 4.923940 19 H 2.137291 2.703449 4.045959 4.880448 5.614631 11 12 13 14 15 11 H 0.000000 12 H 2.490960 0.000000 13 H 4.305515 2.459717 0.000000 14 C 4.659088 5.305098 4.573445 0.000000 15 H 5.613673 5.935740 4.763466 1.080398 0.000000 16 H 4.925872 6.003149 5.561178 1.080116 1.801130 17 C 2.640115 4.574085 5.307106 2.941639 4.021977 18 H 3.720116 5.560925 6.003653 2.698419 3.721899 19 H 2.441501 4.766741 5.939303 4.021121 5.101435 16 17 18 19 16 H 0.000000 17 C 2.699583 0.000000 18 H 2.079806 1.080048 0.000000 19 H 3.721701 1.079540 1.799924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036585 0.7207049 0.7055843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7487389973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000027 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128018973147E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000742599 0.000012714 -0.000766336 2 8 0.000476399 -0.000071976 -0.000404533 3 8 -0.000066783 0.000042055 -0.000048169 4 6 -0.000092733 0.000005146 0.000085539 5 6 -0.000101802 0.000009018 0.000100984 6 6 -0.000133266 0.000003566 0.000152176 7 6 -0.000208806 -0.000006903 0.000230378 8 6 -0.000205533 -0.000017310 0.000222447 9 6 -0.000146172 -0.000000551 0.000140226 10 1 -0.000003459 0.000002461 0.000003263 11 1 -0.000022360 -0.000002120 0.000024098 12 1 -0.000022139 -0.000002404 0.000022132 13 1 -0.000011874 -0.000000097 0.000010900 14 6 -0.000083471 0.000017507 0.000079997 15 1 -0.000005009 0.000002486 0.000004186 16 1 -0.000007769 0.000001555 0.000008243 17 6 -0.000096631 0.000004568 0.000115950 18 1 -0.000000444 0.000000651 0.000006266 19 1 -0.000010746 -0.000000366 0.000012252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766336 RMS 0.000182085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015867630 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.52058 # 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 16 0 1.691451 0.371646 -1.147448 2 8 0 1.140935 -0.734110 -1.821234 3 8 0 2.809338 0.637289 -0.333320 4 6 0 -1.187111 -1.659525 0.548477 5 6 0 -1.826464 -0.418790 0.075418 6 6 0 -1.287201 0.865583 0.597352 7 6 0 -0.165912 0.784775 1.549678 8 6 0 0.361478 -0.392169 1.939008 9 6 0 -0.161624 -1.650863 1.421495 10 1 0 -1.584729 -2.592339 0.146385 11 1 0 0.213876 1.731898 1.934365 12 1 0 1.190798 -0.446716 2.644433 13 1 0 0.309864 -2.569280 1.767690 14 6 0 -2.849502 -0.477562 -0.793404 15 1 0 -3.243837 -1.404921 -1.182947 16 1 0 -3.360709 0.392392 -1.178743 17 6 0 -1.776579 2.062283 0.231708 18 1 0 -2.596672 2.188101 -0.459740 19 1 0 -1.395186 3.000091 0.606495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407037 0.000000 3 O 1.408205 2.622631 0.000000 4 C 3.909979 3.448437 4.693029 0.000000 5 C 3.807350 3.535840 4.772109 1.473764 0.000000 6 C 3.487215 3.782118 4.207125 2.527564 1.487560 7 C 3.300752 3.921468 3.524138 2.831935 2.525756 8 C 3.446513 3.855372 3.495036 2.436780 2.874155 9 C 3.758177 3.612808 4.140245 1.346796 2.470145 10 H 4.603539 3.841065 5.474344 1.090835 2.188102 11 H 3.678462 4.587500 3.616212 3.922397 3.499162 12 H 3.911359 4.475183 3.558335 3.393875 3.962889 13 H 4.365302 4.115690 4.576429 2.134260 3.471640 14 C 4.633224 4.128661 5.785935 2.441562 1.343470 15 H 5.245429 4.481475 6.444642 2.700513 2.136558 16 H 5.052300 4.684719 6.232511 3.452272 2.141225 17 C 4.097262 4.532799 4.835339 3.781490 2.486491 18 H 4.707489 4.935858 5.625473 4.219905 2.770469 19 H 4.417280 5.125430 4.913666 4.664621 3.486659 6 7 8 9 10 6 C 0.000000 7 C 1.473345 0.000000 8 C 2.469843 1.347188 0.000000 9 C 2.877261 2.439012 1.458000 0.000000 10 H 3.499874 3.922649 3.441216 2.130144 0.000000 11 H 2.188913 1.090534 2.129194 3.441962 5.013071 12 H 3.471764 2.134413 1.090125 2.185084 4.306680 13 H 3.964668 3.394640 2.184451 1.088872 2.493721 14 C 2.485765 3.779575 4.217080 3.675201 2.637260 15 H 3.486126 4.662149 4.875506 4.042726 2.435102 16 H 2.770895 4.219594 4.918392 4.601116 3.717350 17 C 1.343606 2.441991 3.675663 4.220322 4.659355 18 H 2.140377 3.451910 4.600265 4.919974 4.923823 19 H 2.137258 2.703393 4.045849 4.880294 5.614527 11 12 13 14 15 11 H 0.000000 12 H 2.490969 0.000000 13 H 4.305476 2.459676 0.000000 14 C 4.659048 5.305064 4.573410 0.000000 15 H 5.613648 5.935738 4.763483 1.080388 0.000000 16 H 4.925787 6.003082 5.561121 1.080110 1.801114 17 C 2.640096 4.574018 5.306963 2.941569 4.021890 18 H 3.720087 5.560853 6.003505 2.698336 3.721782 19 H 2.441441 4.766653 5.939147 4.021048 5.101348 16 17 18 19 16 H 0.000000 17 C 2.699513 0.000000 18 H 2.079733 1.080038 0.000000 19 H 3.721619 1.079542 1.799932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986467 0.7156000 0.7004318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3494719303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128907476350E-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=9.45D-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=7.70D-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=8.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000693735 -0.000001202 -0.000711131 2 8 0.000451243 -0.000076402 -0.000377822 3 8 -0.000076790 0.000036238 -0.000053311 4 6 -0.000074480 0.000008452 0.000069613 5 6 -0.000091684 0.000011286 0.000092943 6 6 -0.000126166 0.000006152 0.000146136 7 6 -0.000203044 -0.000003911 0.000223882 8 6 -0.000195895 -0.000014348 0.000212196 9 6 -0.000128877 0.000004405 0.000123838 10 1 -0.000001083 0.000003589 0.000001783 11 1 -0.000022723 -0.000002591 0.000023615 12 1 -0.000021835 -0.000002272 0.000021078 13 1 -0.000009914 0.000000549 0.000009138 14 6 -0.000078433 0.000018639 0.000076673 15 1 -0.000004311 0.000002778 0.000003826 16 1 -0.000007795 0.000001381 0.000008565 17 6 -0.000091790 0.000006855 0.000110928 18 1 0.000000498 0.000000741 0.000006223 19 1 -0.000010655 -0.000000340 0.000011826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711131 RMS 0.000170497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017157791 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.82377 # 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 16 0 1.702297 0.371101 -1.160954 2 8 0 1.156794 -0.737014 -1.834703 3 8 0 2.809301 0.639370 -0.333159 4 6 0 -1.190525 -1.659032 0.551364 5 6 0 -1.830695 -0.418218 0.079701 6 6 0 -1.293205 0.865846 0.604218 7 6 0 -0.175499 0.784549 1.560678 8 6 0 0.352267 -0.392461 1.949141 9 6 0 -0.167420 -1.650752 1.427155 10 1 0 -1.585729 -2.591529 0.146201 11 1 0 0.201925 1.731391 1.948299 12 1 0 1.179392 -0.447426 2.657048 13 1 0 0.304569 -2.569238 1.772507 14 6 0 -2.853217 -0.476638 -0.789759 15 1 0 -3.246390 -1.403757 -1.181019 16 1 0 -3.365285 0.393399 -1.173748 17 6 0 -1.780920 2.062741 0.236988 18 1 0 -2.598171 2.188954 -0.457730 19 1 0 -1.400828 3.000339 0.613627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406922 0.000000 3 O 1.408074 2.622946 0.000000 4 C 3.927071 3.471792 4.697195 0.000000 5 C 3.826785 3.562537 4.776872 1.473738 0.000000 6 C 3.511928 3.810511 4.214323 2.527518 1.487561 7 C 3.332317 3.952060 3.537898 2.831975 2.525791 8 C 3.475384 3.883743 3.508644 2.436840 2.874160 9 C 3.779158 3.637056 4.147799 1.346782 2.470072 10 H 4.614862 3.858062 5.475837 1.090823 2.188084 11 H 3.710654 4.616915 3.632625 3.922411 3.499146 12 H 3.939614 4.501133 3.574783 3.393877 3.962852 13 H 4.382286 4.134646 4.582868 2.134238 3.471575 14 C 4.648564 4.152095 5.789479 2.441559 1.343475 15 H 5.257379 4.501098 6.447064 2.700537 2.136562 16 H 5.067647 4.707855 6.236393 3.452255 2.141220 17 C 4.116878 4.556391 4.839543 3.781400 2.486438 18 H 4.721560 4.955513 5.626498 4.219802 2.770414 19 H 4.437501 5.148161 4.918919 4.664530 3.486603 6 7 8 9 10 6 C 0.000000 7 C 1.473327 0.000000 8 C 2.469764 1.347143 0.000000 9 C 2.877131 2.438972 1.458026 0.000000 10 H 3.499828 3.922678 3.441268 2.130142 0.000000 11 H 2.188865 1.090507 2.129166 3.441932 5.013073 12 H 3.471675 2.134366 1.090086 2.185070 4.306672 13 H 3.964541 3.394588 2.184453 1.088880 2.493711 14 C 2.485775 3.779593 4.217083 3.675154 2.637293 15 H 3.486131 4.662185 4.875548 4.042727 2.435183 16 H 2.770900 4.219576 4.918354 4.601042 3.717376 17 C 1.343607 2.441988 3.675591 4.220178 4.659246 18 H 2.140393 3.451907 4.600197 4.919825 4.923697 19 H 2.137225 2.703342 4.045742 4.880140 5.614416 11 12 13 14 15 11 H 0.000000 12 H 2.490986 0.000000 13 H 4.305444 2.459637 0.000000 14 C 4.658996 5.305023 4.573379 0.000000 15 H 5.613614 5.935729 4.763505 1.080380 0.000000 16 H 4.925686 6.003006 5.561067 1.080105 1.801099 17 C 2.640085 4.573956 5.306817 2.941509 4.021810 18 H 3.720063 5.560784 6.003353 2.698272 3.721681 19 H 2.441392 4.766570 5.938987 4.020982 5.101267 16 17 18 19 16 H 0.000000 17 C 2.699462 0.000000 18 H 2.079703 1.080029 0.000000 19 H 3.721551 1.079545 1.799940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937425 0.7105973 0.6953441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9565466718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129740955551E-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=8.54D-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 16 0.000643980 -0.000014831 -0.000655122 2 8 0.000428709 -0.000079069 -0.000353554 3 8 -0.000084717 0.000031375 -0.000057950 4 6 -0.000058487 0.000011456 0.000055665 5 6 -0.000082430 0.000013170 0.000085460 6 6 -0.000119030 0.000008359 0.000139749 7 6 -0.000196141 -0.000001365 0.000215848 8 6 -0.000185846 -0.000011890 0.000200904 9 6 -0.000112937 0.000009024 0.000108737 10 1 0.000001000 0.000004800 0.000000659 11 1 -0.000022893 -0.000003182 0.000022822 12 1 -0.000021426 -0.000002197 0.000019833 13 1 -0.000008166 0.000001234 0.000007554 14 6 -0.000073795 0.000019581 0.000073412 15 1 -0.000003708 0.000003072 0.000003533 16 1 -0.000007708 0.000001109 0.000008828 17 6 -0.000087193 0.000008881 0.000106012 18 1 0.000001316 0.000000824 0.000006263 19 1 -0.000010528 -0.000000352 0.000011346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655122 RMS 0.000159098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018495397 at pt 143 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 12.12695 # 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 16 0 1.712942 0.370281 -1.174286 2 8 0 1.172880 -0.740249 -1.848230 3 8 0 2.808956 0.641432 -0.333123 4 6 0 -1.193418 -1.658361 0.553754 5 6 0 -1.834779 -0.417511 0.083886 6 6 0 -1.299273 0.866240 0.611198 7 6 0 -0.185345 0.784444 1.571988 8 6 0 0.342992 -0.392614 1.959387 9 6 0 -0.172818 -1.650464 1.432448 10 1 0 -1.585844 -2.590511 0.145134 11 1 0 0.189381 1.730980 1.962887 12 1 0 1.167751 -0.448004 2.669959 13 1 0 0.299919 -2.568990 1.776695 14 6 0 -2.856942 -0.475610 -0.786023 15 1 0 -3.248801 -1.402483 -1.179157 16 1 0 -3.370175 0.394476 -1.168327 17 6 0 -1.785319 2.063327 0.242383 18 1 0 -2.599562 2.189939 -0.455770 19 1 0 -1.406679 3.000709 0.621028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406821 0.000000 3 O 1.407951 2.623231 0.000000 4 C 3.943151 3.494541 4.700489 0.000000 5 C 3.845769 3.589323 4.781165 1.473713 0.000000 6 C 3.536575 3.839418 4.221354 2.527473 1.487562 7 C 3.364081 3.983384 3.551864 2.832014 2.525821 8 C 3.504094 3.912481 3.522191 2.436899 2.874163 9 C 3.799285 3.660907 4.154637 1.346769 2.470002 10 H 4.624840 3.873954 5.476171 1.090812 2.188070 11 H 3.743607 4.647457 3.649788 3.922425 3.499126 12 H 3.968003 4.527634 3.591508 3.393878 3.962814 13 H 4.398208 4.152882 4.588399 2.134217 3.471513 14 C 4.663702 4.175856 5.792694 2.441560 1.343478 15 H 5.268929 4.520782 6.449015 2.700566 2.136564 16 H 5.083178 4.731724 6.240210 3.452243 2.141215 17 C 4.136566 4.580572 4.843589 3.781304 2.486388 18 H 4.735516 4.975567 5.627166 4.219692 2.770364 19 H 4.458064 5.171666 4.924244 4.664434 3.486548 6 7 8 9 10 6 C 0.000000 7 C 1.473311 0.000000 8 C 2.469689 1.347102 0.000000 9 C 2.877004 2.438935 1.458051 0.000000 10 H 3.499781 3.922706 3.441319 2.130142 0.000000 11 H 2.188820 1.090483 2.129145 3.441906 5.013076 12 H 3.471591 2.134324 1.090049 2.185056 4.306665 13 H 3.964418 3.394540 2.184456 1.088888 2.493703 14 C 2.485783 3.779600 4.217078 3.675107 2.637337 15 H 3.486135 4.662211 4.875580 4.042728 2.435279 16 H 2.770904 4.219543 4.918305 4.600968 3.717414 17 C 1.343608 2.441988 3.675521 4.220031 4.659126 18 H 2.140409 3.451907 4.600130 4.919670 4.923557 19 H 2.137192 2.703297 4.045639 4.879983 5.614296 11 12 13 14 15 11 H 0.000000 12 H 2.491009 0.000000 13 H 4.305418 2.459601 0.000000 14 C 4.658930 5.304972 4.573350 0.000000 15 H 5.613567 5.935711 4.763530 1.080371 0.000000 16 H 4.925565 6.002915 5.561014 1.080099 1.801086 17 C 2.640082 4.573897 5.306665 2.941461 4.021740 18 H 3.720048 5.560717 6.003191 2.698234 3.721599 19 H 2.441354 4.766491 5.938821 4.020927 5.101194 16 17 18 19 16 H 0.000000 17 C 2.699433 0.000000 18 H 2.079729 1.080019 0.000000 19 H 3.721500 1.079549 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889613 0.7056933 0.6903230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5698730874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130520863451E-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=1.97D-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 16 0.000593289 -0.000028116 -0.000598806 2 8 0.000408446 -0.000080016 -0.000331000 3 8 -0.000090525 0.000027295 -0.000062004 4 6 -0.000044610 0.000014170 0.000043499 5 6 -0.000073991 0.000014695 0.000078462 6 6 -0.000111882 0.000010191 0.000133024 7 6 -0.000188152 0.000000763 0.000206412 8 6 -0.000175362 -0.000009867 0.000188622 9 6 -0.000098224 0.000013293 0.000094774 10 1 0.000002791 0.000006057 -0.000000153 11 1 -0.000022865 -0.000003863 0.000021755 12 1 -0.000020898 -0.000002167 0.000018423 13 1 -0.000006611 0.000001947 0.000006129 14 6 -0.000069502 0.000020334 0.000070178 15 1 -0.000003192 0.000003364 0.000003292 16 1 -0.000007516 0.000000751 0.000009031 17 6 -0.000082822 0.000010662 0.000101173 18 1 0.000001996 0.000000901 0.000006365 19 1 -0.000010367 -0.000000396 0.000010823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598806 RMS 0.000147859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019889393 at pt 143 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 12.43014 # 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 16 0 1.723341 0.369170 -1.187378 2 8 0 1.189273 -0.743811 -1.861873 3 8 0 2.808320 0.643491 -0.333227 4 6 0 -1.195816 -1.657508 0.555670 5 6 0 -1.838731 -0.416665 0.087980 6 6 0 -1.305405 0.866766 0.618278 7 6 0 -0.195419 0.784455 1.583554 8 6 0 0.333683 -0.392629 1.969696 9 6 0 -0.177822 -1.649997 1.437367 10 1 0 -1.585129 -2.589275 0.143242 11 1 0 0.176300 1.730659 1.978050 12 1 0 1.155928 -0.448454 2.683086 13 1 0 0.295903 -2.568531 1.780258 14 6 0 -2.860692 -0.474477 -0.782189 15 1 0 -3.251097 -1.401096 -1.177340 16 1 0 -3.375383 0.395622 -1.162487 17 6 0 -1.789791 2.064043 0.247903 18 1 0 -2.600887 2.191062 -0.453815 19 1 0 -1.412742 3.001203 0.628695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406733 0.000000 3 O 1.407837 2.623486 0.000000 4 C 3.958171 3.516817 4.702960 0.000000 5 C 3.864250 3.616317 4.785021 1.473691 0.000000 6 C 3.561081 3.868917 4.228232 2.527427 1.487564 7 C 3.395905 4.015462 3.566002 2.832053 2.525847 8 C 3.532507 3.941609 3.535650 2.436956 2.874164 9 C 3.818474 3.684441 4.160785 1.346758 2.469934 10 H 4.633457 3.888898 5.475416 1.090802 2.188058 11 H 3.777158 4.679116 3.667624 3.922441 3.499102 12 H 3.996369 4.554668 3.608447 3.393879 3.962773 13 H 4.412996 4.170472 4.593054 2.134198 3.471454 14 C 4.678598 4.200056 5.795611 2.441566 1.343481 15 H 5.280055 4.540648 6.450534 2.700602 2.136567 16 H 5.098854 4.756420 6.243980 3.452234 2.141209 17 C 4.156287 4.605434 4.847505 3.781200 2.486340 18 H 4.749353 4.996140 5.627525 4.219571 2.770319 19 H 4.478922 5.196012 4.929652 4.664331 3.486497 6 7 8 9 10 6 C 0.000000 7 C 1.473297 0.000000 8 C 2.469619 1.347064 0.000000 9 C 2.876881 2.438900 1.458075 0.000000 10 H 3.499731 3.922734 3.441369 2.130144 0.000000 11 H 2.188777 1.090461 2.129129 3.441885 5.013080 12 H 3.471512 2.134285 1.090013 2.185043 4.306659 13 H 3.964297 3.394496 2.184460 1.088896 2.493698 14 C 2.485790 3.779593 4.217061 3.675061 2.637395 15 H 3.486138 4.662224 4.875601 4.042730 2.435396 16 H 2.770904 4.219491 4.918240 4.600891 3.717465 17 C 1.343607 2.441993 3.675453 4.219877 4.658992 18 H 2.140425 3.451912 4.600062 4.919507 4.923399 19 H 2.137160 2.703258 4.045539 4.879820 5.614162 11 12 13 14 15 11 H 0.000000 12 H 2.491040 0.000000 13 H 4.305399 2.459567 0.000000 14 C 4.658848 5.304908 4.573324 0.000000 15 H 5.613504 5.935679 4.763559 1.080363 0.000000 16 H 4.925419 6.002806 5.560961 1.080095 1.801073 17 C 2.640088 4.573841 5.306503 2.941429 4.021682 18 H 3.720041 5.560652 6.003016 2.698226 3.721540 19 H 2.441331 4.766416 5.938645 4.020883 5.101132 16 17 18 19 16 H 0.000000 17 C 2.699432 0.000000 18 H 2.079824 1.080009 0.000000 19 H 3.721471 1.079554 1.799957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843196 0.7008836 0.6853704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1893557080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131248405960E-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 16 0.000541833 -0.000041059 -0.000542905 2 8 0.000390153 -0.000079240 -0.000309529 3 8 -0.000094241 0.000023842 -0.000065391 4 6 -0.000032702 0.000016612 0.000032916 5 6 -0.000066318 0.000015879 0.000071900 6 6 -0.000104767 0.000011663 0.000126007 7 6 -0.000179200 0.000002496 0.000195793 8 6 -0.000164481 -0.000008211 0.000175475 9 6 -0.000084641 0.000017204 0.000081854 10 1 0.000004299 0.000007324 -0.000000696 11 1 -0.000022648 -0.000004610 0.000020459 12 1 -0.000020245 -0.000002171 0.000016878 13 1 -0.000005232 0.000002677 0.000004846 14 6 -0.000065508 0.000020907 0.000066943 15 1 -0.000002757 0.000003648 0.000003098 16 1 -0.000007225 0.000000317 0.000009177 17 6 -0.000078684 0.000012212 0.000096414 18 1 0.000002535 0.000000973 0.000006500 19 1 -0.000010172 -0.000000464 0.000010263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542905 RMS 0.000136810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021354692 at pt 143 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 12.73332 # 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 16 0 1.733448 0.367752 -1.200166 2 8 0 1.206058 -0.747696 -1.875683 3 8 0 2.807410 0.645563 -0.333488 4 6 0 -1.197744 -1.656466 0.557131 5 6 0 -1.842564 -0.415678 0.091987 6 6 0 -1.311601 0.867424 0.625448 7 6 0 -0.205689 0.784581 1.595327 8 6 0 0.324373 -0.392509 1.980014 9 6 0 -0.182431 -1.649345 1.441901 10 1 0 -1.583639 -2.587810 0.140581 11 1 0 0.162734 1.730423 1.993709 12 1 0 1.143980 -0.448780 2.696346 13 1 0 0.292514 -2.567855 1.783194 14 6 0 -2.864483 -0.473235 -0.778250 15 1 0 -3.253303 -1.399594 -1.175550 16 1 0 -3.380912 0.396837 -1.156234 17 6 0 -1.794353 2.064892 0.253564 18 1 0 -2.602188 2.192327 -0.451817 19 1 0 -1.419023 3.001821 0.636632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406659 0.000000 3 O 1.407730 2.623712 0.000000 4 C 3.972083 3.538745 4.704657 0.000000 5 C 3.882175 3.643633 4.788477 1.473671 0.000000 6 C 3.585368 3.899087 4.234977 2.527381 1.487567 7 C 3.427650 4.048310 3.580282 2.832090 2.525868 8 C 3.560482 3.971137 3.548993 2.437012 2.874160 9 C 3.836638 3.707727 4.166264 1.346748 2.469867 10 H 4.640691 3.903044 5.473641 1.090793 2.188050 11 H 3.811148 4.711878 3.686065 3.922458 3.499073 12 H 4.024550 4.582211 3.625531 3.393880 3.962729 13 H 4.426569 4.187472 4.596857 2.134182 3.471398 14 C 4.693213 4.224807 5.798266 2.441576 1.343482 15 H 5.290728 4.560818 6.451664 2.700645 2.136568 16 H 5.114632 4.782035 6.247728 3.452230 2.141203 17 C 4.176003 4.631071 4.851324 3.781085 2.486295 18 H 4.763070 5.017357 5.627630 4.219437 2.770279 19 H 4.500025 5.221270 4.935162 4.664217 3.486449 6 7 8 9 10 6 C 0.000000 7 C 1.473285 0.000000 8 C 2.469552 1.347030 0.000000 9 C 2.876760 2.438868 1.458099 0.000000 10 H 3.499678 3.922761 3.441420 2.130149 0.000000 11 H 2.188736 1.090440 2.129120 3.441869 5.013086 12 H 3.471438 2.134251 1.089978 2.185029 4.306656 13 H 3.964178 3.394456 2.184464 1.088905 2.493697 14 C 2.485795 3.779570 4.217030 3.675012 2.637469 15 H 3.486140 4.662223 4.875609 4.042732 2.435536 16 H 2.770901 4.219416 4.918155 4.600809 3.717531 17 C 1.343606 2.442003 3.675384 4.219716 4.658842 18 H 2.140440 3.451920 4.599993 4.919333 4.923220 19 H 2.137127 2.703226 4.045439 4.879648 5.614013 11 12 13 14 15 11 H 0.000000 12 H 2.491077 0.000000 13 H 4.305386 2.459537 0.000000 14 C 4.658745 5.304827 4.573298 0.000000 15 H 5.613422 5.935631 4.763593 1.080356 0.000000 16 H 4.925242 6.002673 5.560907 1.080090 1.801061 17 C 2.640106 4.573787 5.306329 2.941413 4.021637 18 H 3.720046 5.560589 6.002825 2.698255 3.721510 19 H 2.441324 4.766346 5.938456 4.020853 5.101082 16 17 18 19 16 H 0.000000 17 C 2.699464 0.000000 18 H 2.080000 1.079999 0.000000 19 H 3.721467 1.079559 1.799966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798347 0.6961640 0.6804884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8149307829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131924796829E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 16 0.000489956 -0.000053738 -0.000488333 2 8 0.000373557 -0.000076704 -0.000288586 3 8 -0.000095930 0.000020901 -0.000068004 4 6 -0.000022622 0.000018796 0.000023734 5 6 -0.000059360 0.000016742 0.000065734 6 6 -0.000097735 0.000012787 0.000118773 7 6 -0.000169448 0.000003857 0.000184246 8 6 -0.000153304 -0.000006862 0.000161659 9 6 -0.000072096 0.000020750 0.000069904 10 1 0.000005538 0.000008573 -0.000001013 11 1 -0.000022256 -0.000005405 0.000018979 12 1 -0.000019468 -0.000002203 0.000015242 13 1 -0.000004021 0.000003420 0.000003693 14 6 -0.000061775 0.000021308 0.000063702 15 1 -0.000002389 0.000003920 0.000002936 16 1 -0.000006844 -0.000000182 0.000009267 17 6 -0.000074782 0.000013551 0.000091737 18 1 0.000002929 0.000001044 0.000006655 19 1 -0.000009948 -0.000000557 0.000009675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489956 RMS 0.000126020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022911211 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.03650 # 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 16 0 1.743214 0.366011 -1.212586 2 8 0 1.223319 -0.751908 -1.889698 3 8 0 2.806248 0.647661 -0.333919 4 6 0 -1.199228 -1.655227 0.558151 5 6 0 -1.846294 -0.414544 0.095913 6 6 0 -1.317862 0.868218 0.632700 7 6 0 -0.216124 0.784820 1.607255 8 6 0 0.315096 -0.392252 1.990286 9 6 0 -0.186644 -1.648504 1.446034 10 1 0 -1.581426 -2.586106 0.137201 11 1 0 0.148736 1.730266 2.009786 12 1 0 1.131967 -0.448986 2.709649 13 1 0 0.289751 -2.566954 1.785492 14 6 0 -2.868331 -0.471882 -0.774201 15 1 0 -3.255447 -1.397971 -1.173769 16 1 0 -3.386768 0.398121 -1.149573 17 6 0 -1.799026 2.065877 0.259381 18 1 0 -2.603511 2.193740 -0.449725 19 1 0 -1.425531 3.002565 0.644844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406596 0.000000 3 O 1.407630 2.623910 0.000000 4 C 3.984831 3.560433 4.705626 0.000000 5 C 3.899488 3.671374 4.791574 1.473652 0.000000 6 C 3.609361 3.930000 4.241613 2.527332 1.487569 7 C 3.459178 4.081937 3.594677 2.832127 2.525883 8 C 3.587879 4.001062 3.562188 2.437066 2.874153 9 C 3.853684 3.730816 4.171091 1.346739 2.469802 10 H 4.646521 3.916529 5.470913 1.090784 2.188044 11 H 3.845417 4.745723 3.705045 3.922475 3.499038 12 H 4.052379 4.610217 3.642686 3.393881 3.962681 13 H 4.438841 4.203922 4.599827 2.134167 3.471344 14 C 4.707504 4.250217 5.800695 2.441592 1.343483 15 H 5.300920 4.581407 6.452449 2.700697 2.136570 16 H 5.130470 4.808664 6.251480 3.452230 2.141196 17 C 4.195676 4.657576 4.855089 3.780957 2.486252 18 H 4.776669 5.039343 5.627545 4.219285 2.770243 19 H 4.521329 5.247511 4.940800 4.664092 3.486403 6 7 8 9 10 6 C 0.000000 7 C 1.473275 0.000000 8 C 2.469489 1.347000 0.000000 9 C 2.876639 2.438837 1.458122 0.000000 10 H 3.499620 3.922786 3.441470 2.130155 0.000000 11 H 2.188698 1.090423 2.129117 3.441857 5.013093 12 H 3.471369 2.134221 1.089945 2.185017 4.306654 13 H 3.964058 3.394417 2.184470 1.088914 2.493698 14 C 2.485799 3.779529 4.216982 3.674959 2.637559 15 H 3.486141 4.662205 4.875602 4.042732 2.435703 16 H 2.770896 4.219315 4.918049 4.600722 3.717614 17 C 1.343604 2.442017 3.675315 4.219543 4.658672 18 H 2.140455 3.451933 4.599921 4.919145 4.923013 19 H 2.137095 2.703201 4.045341 4.879466 5.613844 11 12 13 14 15 11 H 0.000000 12 H 2.491123 0.000000 13 H 4.305380 2.459508 0.000000 14 C 4.658619 5.304726 4.573274 0.000000 15 H 5.613319 5.935563 4.763630 1.080349 0.000000 16 H 4.925032 6.002512 5.560851 1.080087 1.801049 17 C 2.640137 4.573737 5.306140 2.941416 4.021608 18 H 3.720062 5.560525 6.002613 2.698324 3.721511 19 H 2.441337 4.766280 5.938250 4.020838 5.101045 16 17 18 19 16 H 0.000000 17 C 2.699535 0.000000 18 H 2.080270 1.079990 0.000000 19 H 3.721492 1.079566 1.799976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755252 0.6915310 0.6756794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4466167675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000446 0.000084 0.000501 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132551444347E-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=1.93D-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 16 0.000438193 -0.000066259 -0.000436093 2 8 0.000358411 -0.000072318 -0.000267667 3 8 -0.000095759 0.000018338 -0.000069771 4 6 -0.000014218 0.000020741 0.000015772 5 6 -0.000053069 0.000017297 0.000059940 6 6 -0.000090877 0.000013580 0.000111419 7 6 -0.000159071 0.000004858 0.000172071 8 6 -0.000141967 -0.000005759 0.000147393 9 6 -0.000060541 0.000023936 0.000058912 10 1 0.000006523 0.000009784 -0.000001148 11 1 -0.000021714 -0.000006228 0.000017370 12 1 -0.000018576 -0.000002249 0.000013556 13 1 -0.000002965 0.000004170 0.000002652 14 6 -0.000058269 0.000021550 0.000060449 15 1 -0.000002078 0.000004180 0.000002798 16 1 -0.000006388 -0.000000740 0.000009317 17 6 -0.000071111 0.000014677 0.000087156 18 1 0.000003185 0.000001114 0.000006796 19 1 -0.000009708 -0.000000669 0.000009078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438193 RMS 0.000115590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024609731 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.33968 # 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 16 0 1.752593 0.363932 -1.224581 2 8 0 1.241126 -0.756446 -1.903938 3 8 0 2.804858 0.649794 -0.334534 4 6 0 -1.200287 -1.653781 0.558743 5 6 0 -1.849936 -0.413260 0.099760 6 6 0 -1.324191 0.869150 0.640024 7 6 0 -0.226691 0.785173 1.619288 8 6 0 0.305892 -0.391859 2.000452 9 6 0 -0.190454 -1.647465 1.449744 10 1 0 -1.578541 -2.584149 0.133146 11 1 0 0.134358 1.730185 2.026206 12 1 0 1.119954 -0.449075 2.722905 13 1 0 0.287617 -2.565819 1.787134 14 6 0 -2.872250 -0.470416 -0.770039 15 1 0 -3.257553 -1.396225 -1.171984 16 1 0 -3.392957 0.399475 -1.142510 17 6 0 -1.803831 2.067000 0.265371 18 1 0 -2.604906 2.195304 -0.447492 19 1 0 -1.432280 3.003437 0.653337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406546 0.000000 3 O 1.407538 2.624081 0.000000 4 C 3.996362 3.581970 4.705911 0.000000 5 C 3.916136 3.699628 4.794352 1.473636 0.000000 6 C 3.632987 3.961712 4.248167 2.527280 1.487571 7 C 3.490358 4.116333 3.609161 2.832162 2.525891 8 C 3.614553 4.031358 3.575197 2.437119 2.874140 9 C 3.869517 3.753734 4.175278 1.346732 2.469737 10 H 4.650920 3.929469 5.467294 1.090776 2.188042 11 H 3.879812 4.780618 3.724501 3.922493 3.498996 12 H 4.079688 4.638625 3.659829 3.393882 3.962627 13 H 4.449721 4.219836 4.601972 2.134155 3.471293 14 C 4.721431 4.276377 5.802938 2.441613 1.343482 15 H 5.310600 4.602519 6.452933 2.700758 2.136572 16 H 5.146327 4.836388 6.255270 3.452234 2.141188 17 C 4.215275 4.685031 4.858845 3.780813 2.486210 18 H 4.790155 5.062216 5.627336 4.219114 2.770211 19 H 4.542794 5.274797 4.946601 4.663952 3.486359 6 7 8 9 10 6 C 0.000000 7 C 1.473267 0.000000 8 C 2.469428 1.346972 0.000000 9 C 2.876518 2.438808 1.458145 0.000000 10 H 3.499556 3.922811 3.441520 2.130163 0.000000 11 H 2.188663 1.090407 2.129121 3.441850 5.013101 12 H 3.471304 2.134195 1.089912 2.185005 4.306654 13 H 3.963937 3.394382 2.184477 1.088925 2.493704 14 C 2.485800 3.779466 4.216915 3.674903 2.637668 15 H 3.486142 4.662169 4.875576 4.042731 2.435900 16 H 2.770887 4.219186 4.917916 4.600627 3.717716 17 C 1.343601 2.442036 3.675244 4.219357 4.658479 18 H 2.140469 3.451950 4.599846 4.918939 4.922777 19 H 2.137064 2.703184 4.045243 4.879271 5.613654 11 12 13 14 15 11 H 0.000000 12 H 2.491176 0.000000 13 H 4.305379 2.459483 0.000000 14 C 4.658468 5.304602 4.573249 0.000000 15 H 5.613192 5.935471 4.763671 1.080343 0.000000 16 H 4.924785 6.002319 5.560792 1.080083 1.801039 17 C 2.640182 4.573688 5.305933 2.941441 4.021595 18 H 3.720093 5.560462 6.002377 2.698439 3.721548 19 H 2.441372 4.766219 5.938026 4.020841 5.101023 16 17 18 19 16 H 0.000000 17 C 2.699646 0.000000 18 H 2.080643 1.079980 0.000000 19 H 3.721550 1.079574 1.799987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714108 0.6869821 0.6709471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0845475236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000059 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133130062219E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 16 0.000387178 -0.000078781 -0.000387120 2 8 0.000344484 -0.000066024 -0.000246404 3 8 -0.000093939 0.000016101 -0.000070655 4 6 -0.000007337 0.000022457 0.000008882 5 6 -0.000047412 0.000017566 0.000054500 6 6 -0.000084235 0.000014058 0.000104038 7 6 -0.000148291 0.000005505 0.000159563 8 6 -0.000130634 -0.000004836 0.000132939 9 6 -0.000049923 0.000026761 0.000048828 10 1 0.000007271 0.000010933 -0.000001136 11 1 -0.000021039 -0.000007073 0.000015674 12 1 -0.000017583 -0.000002308 0.000011863 13 1 -0.000002058 0.000004927 0.000001721 14 6 -0.000054959 0.000021641 0.000057201 15 1 -0.000001823 0.000004426 0.000002681 16 1 -0.000005851 -0.000001349 0.000009322 17 6 -0.000067703 0.000015613 0.000082710 18 1 0.000003301 0.000001184 0.000006924 19 1 -0.000009446 -0.000000802 0.000008469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387178 RMS 0.000105640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026534632 at pt 286 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.64285 # 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 16 0 1.761538 0.361501 -1.236094 2 8 0 1.259542 -0.761315 -1.918406 3 8 0 2.803266 0.651973 -0.335343 4 6 0 -1.200943 -1.652122 0.558913 5 6 0 -1.853503 -0.411820 0.103530 6 6 0 -1.330590 0.870222 0.647410 7 6 0 -0.237358 0.785636 1.631374 8 6 0 0.296801 -0.391327 2.010450 9 6 0 -0.193852 -1.646224 1.453005 10 1 0 -1.575033 -2.581928 0.128454 11 1 0 0.119655 1.730173 2.042896 12 1 0 1.108012 -0.449047 2.736017 13 1 0 0.286120 -2.564440 1.788096 14 6 0 -2.876255 -0.468833 -0.765761 15 1 0 -3.259643 -1.394351 -1.170186 16 1 0 -3.399484 0.400897 -1.135051 17 6 0 -1.808794 2.068263 0.271552 18 1 0 -2.606428 2.197024 -0.445064 19 1 0 -1.439286 3.004437 0.662121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406508 0.000000 3 O 1.407453 2.624225 0.000000 4 C 4.006623 3.603420 4.705554 0.000000 5 C 3.932066 3.728462 4.796849 1.473621 0.000000 6 C 3.656178 3.994260 4.254668 2.527224 1.487574 7 C 3.521058 4.151471 3.623705 2.832196 2.525893 8 C 3.640365 4.061980 3.587978 2.437171 2.874121 9 C 3.884039 3.776484 4.178829 1.346725 2.469671 10 H 4.653866 3.941964 5.462849 1.090769 2.188043 11 H 3.914182 4.816511 3.744370 3.922512 3.498947 12 H 4.106306 4.667347 3.676871 3.393883 3.962568 13 H 4.459116 4.235206 4.603295 2.134144 3.471243 14 C 4.734954 4.303366 5.805034 2.441640 1.343480 15 H 5.319739 4.624241 6.453159 2.700829 2.136574 16 H 5.162162 4.865276 6.259128 3.452244 2.141179 17 C 4.234773 4.713504 4.862643 3.780652 2.486171 18 H 4.803540 5.086083 5.627078 4.218920 2.770184 19 H 4.564385 5.303177 4.952602 4.663797 3.486318 6 7 8 9 10 6 C 0.000000 7 C 1.473260 0.000000 8 C 2.469369 1.346947 0.000000 9 C 2.876396 2.438781 1.458168 0.000000 10 H 3.499486 3.922834 3.441570 2.130173 0.000000 11 H 2.188631 1.090394 2.129130 3.441847 5.013109 12 H 3.471242 2.134173 1.089881 2.184995 4.306657 13 H 3.963814 3.394348 2.184486 1.088936 2.493714 14 C 2.485800 3.779382 4.216828 3.674841 2.637796 15 H 3.486142 4.662112 4.875531 4.042727 2.436128 16 H 2.770877 4.219025 4.917756 4.600523 3.717837 17 C 1.343597 2.442061 3.675171 4.219157 4.658262 18 H 2.140483 3.451971 4.599766 4.918714 4.922508 19 H 2.137032 2.703176 4.045145 4.879062 5.613439 11 12 13 14 15 11 H 0.000000 12 H 2.491237 0.000000 13 H 4.305384 2.459461 0.000000 14 C 4.658289 5.304453 4.573223 0.000000 15 H 5.613038 5.935354 4.763715 1.080337 0.000000 16 H 4.924496 6.002090 5.560728 1.080081 1.801028 17 C 2.640242 4.573641 5.305706 2.941488 4.021600 18 H 3.720137 5.560398 6.002115 2.698602 3.721622 19 H 2.441431 4.766164 5.937781 4.020862 5.101018 16 17 18 19 16 H 0.000000 17 C 2.699803 0.000000 18 H 2.081128 1.079971 0.000000 19 H 3.721643 1.079584 1.799998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675123 0.6825160 0.6662954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7289778194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133662705314E-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=1.91D-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 16 0.000337661 -0.000091402 -0.000342281 2 8 0.000331517 -0.000057776 -0.000224496 3 8 -0.000090746 0.000014103 -0.000070642 4 6 -0.000001843 0.000023962 0.000002914 5 6 -0.000042334 0.000017570 0.000049404 6 6 -0.000077893 0.000014231 0.000096728 7 6 -0.000137278 0.000005813 0.000146997 8 6 -0.000119470 -0.000004044 0.000118537 9 6 -0.000040228 0.000029227 0.000039678 10 1 0.000007808 0.000012007 -0.000001022 11 1 -0.000020258 -0.000007920 0.000013940 12 1 -0.000016505 -0.000002368 0.000010206 13 1 -0.000001291 0.000005690 0.000000883 14 6 -0.000051831 0.000021599 0.000053967 15 1 -0.000001606 0.000004658 0.000002577 16 1 -0.000005256 -0.000002008 0.000009300 17 6 -0.000064551 0.000016356 0.000078427 18 1 0.000003290 0.000001258 0.000007003 19 1 -0.000009184 -0.000000953 0.000007878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342281 RMS 0.000096292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028841758 at pt 286 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.94602 # 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 16 0 1.770012 0.358706 -1.247082 2 8 0 1.278609 -0.766513 -1.933082 3 8 0 2.801494 0.654202 -0.336351 4 6 0 -1.201213 -1.650241 0.558665 5 6 0 -1.857009 -0.410222 0.107220 6 6 0 -1.337064 0.871434 0.654849 7 6 0 -0.248091 0.786210 1.643463 8 6 0 0.287866 -0.390655 2.020218 9 6 0 -0.196827 -1.644772 1.455788 10 1 0 -1.570946 -2.579431 0.123159 11 1 0 0.104679 1.730225 2.059782 12 1 0 1.096212 -0.448903 2.748887 13 1 0 0.285271 -2.562808 1.788350 14 6 0 -2.880360 -0.467133 -0.761367 15 1 0 -3.261739 -1.392346 -1.168366 16 1 0 -3.406357 0.402385 -1.127202 17 6 0 -1.813944 2.069669 0.277943 18 1 0 -2.608134 2.198904 -0.442389 19 1 0 -1.446571 3.005565 0.671210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406482 0.000000 3 O 1.407375 2.624340 0.000000 4 C 4.015566 3.624817 4.704592 0.000000 5 C 3.947235 3.757909 4.799105 1.473607 0.000000 6 C 3.678879 4.027655 4.261142 2.527163 1.487576 7 C 3.551162 4.187295 3.638277 2.832229 2.525887 8 C 3.665180 4.092850 3.600482 2.437222 2.874097 9 C 3.897164 3.799038 4.181743 1.346718 2.469606 10 H 4.655342 3.954082 5.457634 1.090761 2.188048 11 H 3.948386 4.853327 3.764584 3.922532 3.498890 12 H 4.132071 4.696274 3.693714 3.393885 3.962501 13 H 4.466940 4.249995 4.603791 2.134137 3.471194 14 C 4.748040 4.331232 5.807021 2.441672 1.343477 15 H 5.328311 4.646636 6.453171 2.700910 2.136576 16 H 5.177941 4.895373 6.263088 3.452257 2.141169 17 C 4.254155 4.743042 4.866536 3.780473 2.486133 18 H 4.816848 5.111031 5.626849 4.218702 2.770161 19 H 4.586079 5.332685 4.958846 4.663625 3.486279 6 7 8 9 10 6 C 0.000000 7 C 1.473256 0.000000 8 C 2.469312 1.346924 0.000000 9 C 2.876271 2.438754 1.458190 0.000000 10 H 3.499409 3.922857 3.441621 2.130185 0.000000 11 H 2.188603 1.090382 2.129144 3.441848 5.013119 12 H 3.471185 2.134155 1.089851 2.184985 4.306661 13 H 3.963687 3.394317 2.184495 1.088947 2.493728 14 C 2.485798 3.779274 4.216719 3.674773 2.637945 15 H 3.486142 4.662034 4.875464 4.042721 2.436389 16 H 2.770863 4.218832 4.917565 4.600410 3.717978 17 C 1.343591 2.442090 3.675094 4.218940 4.658018 18 H 2.140496 3.451997 4.599681 4.918467 4.922203 19 H 2.137001 2.703177 4.045047 4.878838 5.613199 11 12 13 14 15 11 H 0.000000 12 H 2.491306 0.000000 13 H 4.305394 2.459441 0.000000 14 C 4.658081 5.304276 4.573197 0.000000 15 H 5.612857 5.935209 4.763763 1.080332 0.000000 16 H 4.924164 6.001824 5.560659 1.080079 1.801019 17 C 2.640319 4.573596 5.305457 2.941559 4.021625 18 H 3.720198 5.560333 6.001824 2.698815 3.721735 19 H 2.441516 4.766114 5.937513 4.020903 5.101029 16 17 18 19 16 H 0.000000 17 C 2.700008 0.000000 18 H 2.081731 1.079962 0.000000 19 H 3.721772 1.079594 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638513 0.6781325 0.6617286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3802987595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134151738197E-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-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=2.17D-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 16 0.000290463 -0.000104188 -0.000302167 2 8 0.000319235 -0.000047632 -0.000201787 3 8 -0.000086536 0.000012317 -0.000069819 4 6 0.000002409 0.000025277 -0.000002251 5 6 -0.000037811 0.000017312 0.000044648 6 6 -0.000071902 0.000014127 0.000089580 7 6 -0.000126226 0.000005779 0.000134630 8 6 -0.000108636 -0.000003329 0.000104410 9 6 -0.000031418 0.000031342 0.000031431 10 1 0.000008147 0.000012994 -0.000000829 11 1 -0.000019391 -0.000008762 0.000012212 12 1 -0.000015360 -0.000002423 0.000008620 13 1 -0.000000664 0.000006457 0.000000138 14 6 -0.000048853 0.000021432 0.000050767 15 1 -0.000001428 0.000004877 0.000002479 16 1 -0.000004599 -0.000002708 0.000009253 17 6 -0.000061672 0.000016918 0.000074350 18 1 0.000003155 0.000001333 0.000007039 19 1 -0.000008914 -0.000001123 0.000007297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319235 RMS 0.000087664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031784306 at pt 286 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 14.24919 # 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 16 0 1.777989 0.355534 -1.257508 2 8 0 1.298349 -0.772038 -1.947923 3 8 0 2.799569 0.656489 -0.337560 4 6 0 -1.201117 -1.648131 0.558000 5 6 0 -1.860466 -0.408461 0.110829 6 6 0 -1.343616 0.872789 0.662330 7 6 0 -0.258855 0.786892 1.655502 8 6 0 0.279133 -0.389842 2.029689 9 6 0 -0.199368 -1.643103 1.458061 10 1 0 -1.566329 -2.576647 0.117292 11 1 0 0.089488 1.730336 2.076789 12 1 0 1.084633 -0.448645 2.761417 13 1 0 0.285078 -2.560914 1.787865 14 6 0 -2.884575 -0.465313 -0.756861 15 1 0 -3.263858 -1.390207 -1.166524 16 1 0 -3.413575 0.403939 -1.118975 17 6 0 -1.819313 2.071216 0.284567 18 1 0 -2.610088 2.200943 -0.439412 19 1 0 -1.454160 3.006820 0.680620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406466 0.000000 3 O 1.407304 2.624428 0.000000 4 C 4.023160 3.646165 4.703062 0.000000 5 C 3.961615 3.787976 4.801156 1.473596 0.000000 6 C 3.701047 4.061878 4.267616 2.527098 1.487578 7 C 3.580563 4.223721 3.652842 2.832261 2.525874 8 C 3.688878 4.123866 3.612655 2.437272 2.874066 9 C 3.908812 3.821340 4.184018 1.346713 2.469539 10 H 4.655344 3.965867 5.451708 1.090755 2.188056 11 H 3.982293 4.890964 3.785071 3.922552 3.498824 12 H 4.156826 4.725266 3.710254 3.393886 3.962428 13 H 4.473114 4.264142 4.603452 2.134131 3.471147 14 C 4.760666 4.359995 5.808937 2.441710 1.343472 15 H 5.336301 4.669738 6.453007 2.701002 2.136578 16 H 5.193638 4.926694 6.267181 3.452275 2.141158 17 C 4.273422 4.773669 4.870581 3.780274 2.486096 18 H 4.830117 5.137129 5.626730 4.218459 2.770142 19 H 4.607868 5.363330 4.965376 4.663435 3.486243 6 7 8 9 10 6 C 0.000000 7 C 1.473253 0.000000 8 C 2.469255 1.346904 0.000000 9 C 2.876144 2.438729 1.458213 0.000000 10 H 3.499325 3.922878 3.441672 2.130199 0.000000 11 H 2.188577 1.090372 2.129164 3.441853 5.013129 12 H 3.471130 2.134141 1.089823 2.184977 4.306668 13 H 3.963557 3.394287 2.184505 1.088960 2.493746 14 C 2.485794 3.779142 4.216587 3.674698 2.638114 15 H 3.486142 4.661934 4.875376 4.042710 2.436685 16 H 2.770848 4.218605 4.917343 4.600285 3.718140 17 C 1.343584 2.442125 3.675014 4.218705 4.657747 18 H 2.140509 3.452028 4.599589 4.918197 4.921861 19 H 2.136971 2.703188 4.044948 4.878596 5.612933 11 12 13 14 15 11 H 0.000000 12 H 2.491382 0.000000 13 H 4.305410 2.459425 0.000000 14 C 4.657843 5.304071 4.573169 0.000000 15 H 5.612646 5.935034 4.763814 1.080327 0.000000 16 H 4.923788 6.001517 5.560585 1.080077 1.801009 17 C 2.640413 4.573552 5.305185 2.941655 4.021669 18 H 3.720275 5.560268 6.001502 2.699081 3.721890 19 H 2.441629 4.766069 5.937221 4.020963 5.101058 16 17 18 19 16 H 0.000000 17 C 2.700262 0.000000 18 H 2.082456 1.079953 0.000000 19 H 3.721940 1.079606 1.800021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604497 0.6738323 0.6572509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0390064841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\IRC_PM6.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134599754418E-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=1.53D-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 16 0.000246402 -0.000117003 -0.000267073 2 8 0.000307316 -0.000035817 -0.000178287 3 8 -0.000081673 0.000010688 -0.000068316 4 6 0.000005543 0.000026415 -0.000006717 5 6 -0.000033784 0.000016823 0.000040219 6 6 -0.000066312 0.000013766 0.000082659 7 6 -0.000115268 0.000005412 0.000122659 8 6 -0.000098267 -0.000002638 0.000090757 9 6 -0.000023486 0.000033106 0.000024092 10 1 0.000008311 0.000013879 -0.000000592 11 1 -0.000018454 -0.000009581 0.000010524 12 1 -0.000014167 -0.000002464 0.000007139 13 1 -0.000000170 0.000007227 -0.000000526 14 6 -0.000046016 0.000021153 0.000047620 15 1 -0.000001276 0.000005084 0.000002386 16 1 -0.000003893 -0.000003445 0.000009189 17 6 -0.000059059 0.000017294 0.000070509 18 1 0.000002901 0.000001412 0.000007016 19 1 -0.000008649 -0.000001313 0.000006743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307316 RMS 0.000079852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035668270 at pt 382 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 14.55235 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 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 -14.55235 2 -0.01986 -14.24919 3 -0.01981 -13.94602 4 -0.01975 -13.64285 5 -0.01970 -13.33968 6 -0.01963 -13.03650 7 -0.01957 -12.73332 8 -0.01949 -12.43014 9 -0.01941 -12.12695 10 -0.01933 -11.82377 11 -0.01924 -11.52058 12 -0.01915 -11.21740 13 -0.01905 -10.91422 14 -0.01894 -10.61105 15 -0.01883 -10.30787 16 -0.01871 -10.00469 17 -0.01857 -9.70152 18 -0.01844 -9.39834 19 -0.01828 -9.09515 20 -0.01812 -8.79197 21 -0.01794 -8.48878 22 -0.01775 -8.18559 23 -0.01754 -7.88240 24 -0.01732 -7.57920 25 -0.01707 -7.27601 26 -0.01680 -6.97282 27 -0.01650 -6.66964 28 -0.01617 -6.36646 29 -0.01582 -6.06329 30 -0.01543 -5.76012 31 -0.01501 -5.45696 32 -0.01455 -5.15379 33 -0.01404 -4.85062 34 -0.01349 -4.54745 35 -0.01288 -4.24427 36 -0.01222 -3.94108 37 -0.01149 -3.63789 38 -0.01070 -3.33470 39 -0.00984 -3.03150 40 -0.00891 -2.72830 41 -0.00790 -2.42510 42 -0.00683 -2.12191 43 -0.00569 -1.81873 44 -0.00450 -1.51557 45 -0.00330 -1.21242 46 -0.00213 -0.90928 47 -0.00109 -0.60617 48 -0.00031 -0.30309 49 0.00000 0.00000 50 -0.00040 0.30315 51 -0.00176 0.60628 52 -0.00422 0.90944 53 -0.00772 1.21261 54 -0.01203 1.51578 55 -0.01678 1.81893 56 -0.02156 2.12202 57 -0.02596 2.42494 58 -0.02970 2.72748 59 -0.03265 3.02955 60 -0.03490 3.33154 61 -0.03654 3.63325 62 -0.03770 3.93441 63 -0.03853 4.23601 64 -0.03914 4.53804 65 -0.03958 4.83987 66 -0.03989 5.14152 67 -0.04012 5.44337 68 -0.04028 5.74565 69 -0.04040 6.04831 70 -0.04048 6.35089 71 -0.04052 6.64969 -------------------------------------------------------------------------- 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 16 0 1.777989 0.355534 -1.257508 2 8 0 1.298349 -0.772038 -1.947923 3 8 0 2.799569 0.656489 -0.337560 4 6 0 -1.201117 -1.648131 0.558000 5 6 0 -1.860466 -0.408461 0.110829 6 6 0 -1.343616 0.872789 0.662330 7 6 0 -0.258855 0.786892 1.655502 8 6 0 0.279133 -0.389842 2.029689 9 6 0 -0.199368 -1.643103 1.458061 10 1 0 -1.566329 -2.576647 0.117292 11 1 0 0.089488 1.730336 2.076789 12 1 0 1.084633 -0.448645 2.761417 13 1 0 0.285078 -2.560914 1.787865 14 6 0 -2.884575 -0.465313 -0.756861 15 1 0 -3.263858 -1.390207 -1.166524 16 1 0 -3.413575 0.403939 -1.118975 17 6 0 -1.819313 2.071216 0.284567 18 1 0 -2.610088 2.200943 -0.439412 19 1 0 -1.454160 3.006820 0.680620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406466 0.000000 3 O 1.407304 2.624428 0.000000 4 C 4.023160 3.646165 4.703062 0.000000 5 C 3.961615 3.787976 4.801156 1.473596 0.000000 6 C 3.701047 4.061878 4.267616 2.527098 1.487578 7 C 3.580563 4.223721 3.652842 2.832261 2.525874 8 C 3.688878 4.123866 3.612655 2.437272 2.874066 9 C 3.908812 3.821340 4.184018 1.346713 2.469539 10 H 4.655344 3.965867 5.451708 1.090755 2.188056 11 H 3.982293 4.890964 3.785071 3.922552 3.498824 12 H 4.156826 4.725266 3.710254 3.393886 3.962428 13 H 4.473114 4.264142 4.603452 2.134131 3.471147 14 C 4.760666 4.359995 5.808937 2.441710 1.343472 15 H 5.336301 4.669738 6.453007 2.701002 2.136578 16 H 5.193638 4.926694 6.267181 3.452275 2.141158 17 C 4.273422 4.773669 4.870581 3.780274 2.486096 18 H 4.830117 5.137129 5.626730 4.218459 2.770142 19 H 4.607868 5.363330 4.965376 4.663435 3.486243 6 7 8 9 10 6 C 0.000000 7 C 1.473253 0.000000 8 C 2.469255 1.346904 0.000000 9 C 2.876144 2.438729 1.458213 0.000000 10 H 3.499325 3.922878 3.441672 2.130199 0.000000 11 H 2.188577 1.090372 2.129164 3.441853 5.013129 12 H 3.471130 2.134141 1.089823 2.184977 4.306668 13 H 3.963557 3.394287 2.184505 1.088960 2.493746 14 C 2.485794 3.779142 4.216587 3.674698 2.638114 15 H 3.486142 4.661934 4.875376 4.042710 2.436685 16 H 2.770848 4.218605 4.917343 4.600285 3.718140 17 C 1.343584 2.442125 3.675014 4.218705 4.657747 18 H 2.140509 3.452028 4.599589 4.918197 4.921861 19 H 2.136971 2.703188 4.044948 4.878596 5.612933 11 12 13 14 15 11 H 0.000000 12 H 2.491382 0.000000 13 H 4.305410 2.459425 0.000000 14 C 4.657843 5.304071 4.573169 0.000000 15 H 5.612646 5.935034 4.763814 1.080327 0.000000 16 H 4.923788 6.001517 5.560585 1.080077 1.801009 17 C 2.640413 4.573552 5.305185 2.941655 4.021669 18 H 3.720275 5.560268 6.001502 2.699081 3.721890 19 H 2.441629 4.766069 5.937221 4.020963 5.101058 16 17 18 19 16 H 0.000000 17 C 2.700262 0.000000 18 H 2.082456 1.079953 0.000000 19 H 3.721940 1.079606 1.800021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604497 0.6738323 0.6572509 ********************************************************************** 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 0.23796 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 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 2 1PX 0.10947 0.28320 -0.00756 -0.00230 0.00482 3 1PY -0.17143 0.26800 0.00274 -0.00185 -0.00057 4 1PZ 0.04497 0.30358 0.00669 0.00212 -0.00137 5 1D 0 0.00118 0.01812 0.00015 0.00008 -0.00011 6 1D+1 0.08018 0.03571 -0.00150 -0.00074 0.00067 7 1D-1 0.06865 -0.02885 -0.00139 -0.00046 -0.00007 8 1D+2 -0.00217 0.05794 0.00027 -0.00029 0.00042 9 1D-2 0.05619 -0.01297 -0.00091 -0.00027 0.00020 10 2 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 11 1PX 0.10943 -0.04764 -0.00381 -0.00064 0.00008 12 1PY 0.19119 -0.15294 -0.00329 -0.00102 -0.00083 13 1PZ 0.13997 -0.07883 -0.00004 0.00078 -0.00017 14 3 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 15 1PX -0.17789 -0.13669 0.00015 0.00020 0.00061 16 1PY -0.08346 -0.02114 0.00093 -0.00027 -0.00065 17 1PZ -0.16842 -0.11829 0.00397 0.00240 -0.00220 18 4 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 19 1PX 0.00187 -0.00047 0.03544 0.13770 -0.02857 20 1PY 0.00173 -0.00090 0.10381 -0.04086 0.02274 21 1PZ 0.00027 0.00070 0.04342 0.11851 -0.02103 22 5 C 1S 0.00372 -0.00372 0.39341 -0.29420 0.30983 23 1PX 0.00212 -0.00080 0.04964 0.11772 -0.07127 24 1PY 0.00019 0.00026 0.01428 -0.10813 -0.17648 25 1PZ 0.00053 0.00062 0.04398 0.09264 -0.07547 26 6 C 1S 0.00467 -0.00118 0.39662 -0.30006 -0.30263 27 1PX 0.00232 0.00078 0.01891 0.12524 -0.07422 28 1PY -0.00134 0.00104 -0.06324 -0.08136 -0.17603 29 1PZ -0.00016 0.00120 0.01039 0.10985 -0.07620 30 7 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 31 1PX 0.00165 0.00189 -0.04184 0.10041 0.02526 32 1PY -0.00224 0.00015 -0.09911 -0.14040 -0.01923 33 1PZ -0.00249 -0.00013 -0.05013 0.07807 0.02462 34 8 C 1S 0.00693 0.00204 0.33218 0.37223 -0.17147 35 1PX 0.00008 0.00101 -0.09145 -0.03972 0.01564 36 1PY 0.00087 0.00148 0.01927 -0.03686 -0.14314 37 1PZ -0.00361 -0.00036 -0.08295 -0.04129 0.00113 38 9 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16979 39 1PX 0.00053 0.00077 -0.06145 -0.00039 -0.09577 40 1PY 0.00246 0.00022 0.09914 0.06867 -0.05845 41 1PZ -0.00161 0.00124 -0.04482 0.00679 -0.09171 42 10 H 1S 0.00116 -0.00126 0.10790 0.03353 0.17292 43 11 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 44 12 H 1S 0.00247 0.00134 0.09713 0.14261 -0.06860 45 13 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 46 14 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 47 1PX 0.00077 -0.00105 0.08189 -0.07374 0.07966 48 1PY 0.00006 -0.00002 0.00971 -0.04144 -0.04782 49 1PZ 0.00038 -0.00049 0.06994 -0.06492 0.06303 50 15 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 51 16 H 1S 0.00026 -0.00071 0.06894 -0.14853 0.09364 52 17 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 53 1PX 0.00081 0.00015 0.03608 -0.01262 -0.06913 54 1PY -0.00094 0.00051 -0.09951 0.10737 0.06285 55 1PZ 0.00014 0.00029 0.02736 -0.00637 -0.05985 56 18 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09073 57 19 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 6 7 8 9 10 O O O O O Eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 1 1 S 1S 0.00017 -0.00257 0.00180 -0.51975 -0.00619 2 1PX -0.00204 0.00319 -0.00033 0.03587 -0.00051 3 1PY -0.00028 -0.00183 -0.00086 -0.05595 0.00054 4 1PZ 0.00161 -0.00139 -0.00005 0.01591 0.00031 5 1D 0 0.00025 0.00007 -0.00010 -0.00048 -0.00012 6 1D+1 -0.00036 0.00018 -0.00003 0.01392 0.00006 7 1D-1 0.00001 0.00008 -0.00031 0.01122 0.00024 8 1D+2 -0.00028 -0.00020 0.00026 -0.00082 0.00003 9 1D-2 -0.00013 -0.00008 -0.00008 0.00836 0.00013 10 2 O 1S 0.00084 0.00238 -0.00411 0.52014 0.00694 11 1PX -0.00007 0.00171 0.00061 -0.09320 -0.00127 12 1PY 0.00035 -0.00077 0.00149 -0.24900 -0.00328 13 1PZ 0.00001 -0.00104 0.00088 -0.14294 -0.00219 14 3 O 1S -0.00337 0.00126 -0.00076 0.52088 0.00671 15 1PX -0.00113 0.00115 0.00023 0.22329 0.00322 16 1PY -0.00002 -0.00093 -0.00118 0.05235 0.00177 17 1PZ 0.00199 0.00032 -0.00113 0.19716 0.00171 18 4 C 1S -0.28921 -0.20615 -0.27734 0.00167 -0.13960 19 1PX -0.13408 0.10098 0.04615 -0.00397 0.19679 20 1PY 0.08373 -0.09144 0.19359 0.00211 -0.13131 21 1PZ -0.10915 0.08155 0.06098 -0.00089 0.16203 22 5 C 1S 0.14188 -0.16907 0.22202 0.00491 -0.20057 23 1PX -0.14818 -0.19094 0.08152 0.00016 -0.07588 24 1PY 0.00421 0.05983 0.28693 -0.00076 0.17733 25 1PZ -0.12237 -0.15736 0.09429 0.00349 -0.04287 26 6 C 1S -0.14000 -0.17032 0.22442 0.00140 0.19716 27 1PX 0.07248 -0.13559 -0.13183 -0.00553 0.14305 28 1PY -0.16450 0.18712 -0.24696 -0.00163 0.01684 29 1PZ 0.06086 -0.11150 -0.13747 0.00180 0.13719 30 7 C 1S 0.28626 -0.20877 -0.27753 0.00072 0.13999 31 1PX 0.12098 0.11051 -0.09318 -0.00206 -0.18286 32 1PY -0.10914 -0.06961 -0.16035 -0.00246 0.16072 33 1PZ 0.10106 0.09418 -0.09959 0.00636 -0.15242 34 8 C 1S 0.28866 0.28628 0.09335 0.00497 -0.23714 35 1PX 0.01446 0.08453 0.00484 -0.00140 -0.10143 36 1PY 0.20084 -0.20040 -0.23177 0.00135 -0.08326 37 1PZ 0.03357 0.05549 -0.01947 0.00539 -0.10205 38 9 C 1S -0.29143 0.28500 0.09427 -0.00300 0.24079 39 1PX 0.11231 0.16552 0.14130 -0.00151 0.00987 40 1PY 0.12542 0.01152 0.12023 0.00192 -0.16676 41 1PZ 0.11540 0.15050 0.13982 0.00248 -0.01054 42 10 H 1S -0.11843 -0.08369 -0.24873 0.00074 -0.07515 43 11 H 1S 0.11782 -0.08481 -0.25006 -0.00016 0.07675 44 12 H 1S 0.14094 0.19215 0.04473 0.00380 -0.19215 45 13 H 1S -0.14175 0.19124 0.04572 -0.00235 0.19578 46 14 C 1S 0.34864 0.29473 -0.16872 -0.00547 0.25676 47 1PX 0.02705 -0.07858 0.10021 0.00288 -0.17407 48 1PY -0.00893 0.04623 0.12619 -0.00011 0.05068 49 1PZ 0.02288 -0.06292 0.09608 0.00368 -0.13951 50 15 H 1S 0.15419 0.14293 -0.18506 -0.00397 0.16677 51 16 H 1S 0.13945 0.19964 -0.07477 -0.00418 0.21404 52 17 C 1S -0.34467 0.29850 -0.16995 0.00171 -0.25437 53 1PX -0.02043 -0.06865 -0.02568 -0.00227 0.11622 54 1PY 0.02539 0.06662 -0.18536 -0.00054 -0.16896 55 1PZ -0.01621 -0.05882 -0.03445 0.00104 0.10100 56 18 H 1S -0.13709 0.20176 -0.07569 0.00103 -0.21285 57 19 H 1S -0.15349 0.14574 -0.18735 0.00023 -0.16586 11 12 13 14 15 O O O O O Eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 1 1 S 1S -0.00208 0.00054 0.00003 -0.00093 0.12214 2 1PX -0.00373 0.00159 0.00122 -0.38136 -0.29549 3 1PY -0.00159 0.00025 0.00258 -0.12058 0.45053 4 1PZ 0.00349 -0.00120 -0.00211 0.46235 -0.12924 5 1D 0 -0.00022 0.00017 0.00004 0.01331 0.02691 6 1D+1 -0.00015 0.00005 0.00006 0.01328 0.04223 7 1D-1 -0.00044 0.00021 0.00053 -0.02956 0.06597 8 1D+2 0.00017 -0.00015 0.00000 -0.02307 0.01776 9 1D-2 0.00027 -0.00007 0.00023 0.01833 0.08491 10 2 O 1S 0.00047 -0.00026 0.00135 0.00079 0.08478 11 1PX -0.00324 0.00162 0.00080 -0.34463 -0.40876 12 1PY -0.00122 0.00031 0.00053 -0.10880 0.29346 13 1PZ 0.00278 -0.00081 -0.00301 0.41743 -0.26369 14 3 O 1S 0.00282 -0.00103 -0.00018 0.00067 0.09032 15 1PX 0.00093 -0.00084 0.00029 -0.34549 -0.13249 16 1PY -0.00022 0.00027 0.00321 -0.10867 0.55309 17 1PZ 0.00213 -0.00032 -0.00220 0.41976 0.03249 18 4 C 1S -0.01011 0.07411 -0.17518 -0.00335 0.00071 19 1PX 0.13777 0.15712 0.08743 0.02175 0.00252 20 1PY 0.20722 -0.23012 0.16992 0.00196 0.00194 21 1PZ 0.14573 0.11095 0.10408 -0.02815 -0.00461 22 5 C 1S -0.09894 -0.02677 0.21168 0.00015 -0.00052 23 1PX 0.12214 -0.02324 -0.13608 0.02368 0.01170 24 1PY 0.00904 0.30761 0.01169 0.00348 0.00069 25 1PZ 0.10903 0.00388 -0.10248 -0.02663 -0.00684 26 6 C 1S -0.09830 -0.02406 -0.20859 -0.00381 -0.00134 27 1PX 0.06172 -0.20342 0.06411 0.02840 0.01179 28 1PY -0.14874 -0.13479 -0.14956 -0.00150 -0.00162 29 1PZ 0.04414 -0.19011 0.06469 -0.03204 -0.01455 30 7 C 1S -0.00725 0.07383 0.17530 -0.00505 -0.00288 31 1PX -0.05107 0.21844 0.04894 0.03366 0.00980 32 1PY -0.27722 -0.05439 0.20290 0.00897 0.00295 33 1PZ -0.07505 0.20071 0.07256 -0.03638 -0.00956 34 8 C 1S -0.03361 -0.03026 -0.18690 -0.00740 0.00091 35 1PX -0.27935 0.02757 -0.12184 0.03637 0.00775 36 1PY 0.06138 0.31928 0.00103 0.00180 -0.00204 37 1PZ -0.24967 0.06095 -0.10802 -0.03192 -0.00228 38 9 C 1S -0.03163 -0.02917 0.18751 -0.00140 0.00053 39 1PX -0.18932 -0.17406 0.06875 0.02932 0.00313 40 1PY 0.29358 -0.20956 -0.14489 -0.00412 0.00001 41 1PZ -0.13924 -0.18113 0.04866 -0.02623 -0.00098 42 10 H 1S -0.18507 0.09309 -0.24115 0.00065 0.00003 43 11 H 1S -0.18579 0.09413 0.24334 0.00203 0.00086 44 12 H 1S -0.26430 0.01206 -0.20526 0.00154 0.00327 45 13 H 1S -0.26063 0.01274 0.20891 0.00597 0.00074 46 14 C 1S 0.08838 -0.03426 -0.03245 -0.00017 -0.00019 47 1PX -0.21288 -0.02582 0.26358 0.01179 0.00103 48 1PY 0.05420 0.34050 0.08543 0.00237 0.00049 49 1PZ -0.17225 0.00735 0.23508 -0.01476 -0.00868 50 15 H 1S 0.10124 -0.19753 -0.19394 -0.00032 0.00178 51 16 H 1S 0.18692 0.17795 -0.10879 0.00085 0.00212 52 17 C 1S 0.08722 -0.03369 0.03056 -0.00077 -0.00084 53 1PX -0.13785 -0.22282 -0.08661 0.01319 0.00595 54 1PY 0.21525 -0.16021 0.35071 0.00466 0.00118 55 1PZ -0.11782 -0.21225 -0.05461 -0.01968 -0.01055 56 18 H 1S 0.18633 0.17910 0.10966 0.00258 0.00181 57 19 H 1S 0.10293 -0.20207 0.19342 0.00080 -0.00065 16 17 18 19 20 O O O O O Eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 1 1 S 1S 0.00000 -0.00032 0.00070 0.00067 0.00214 2 1PX -0.20913 0.00202 -0.00745 -0.00387 -0.03816 3 1PY -0.20508 -0.00043 0.00095 0.00087 -0.00215 4 1PZ -0.22641 0.00296 0.00242 0.00305 0.03814 5 1D 0 -0.01330 0.00043 0.00028 0.00040 0.00345 6 1D+1 -0.02636 0.00025 0.00051 0.00057 0.00751 7 1D-1 0.02062 -0.00006 0.00059 0.00015 0.00238 8 1D+2 -0.04252 -0.00033 -0.00053 -0.00017 -0.00357 9 1D-2 0.00869 -0.00034 0.00130 0.00057 0.00763 10 2 O 1S -0.33451 0.00179 -0.00138 0.00026 -0.00063 11 1PX 0.12142 0.00113 -0.00642 -0.00463 -0.04638 12 1PY 0.49917 -0.00408 0.00496 0.00082 0.00772 13 1PZ 0.23151 0.00038 0.00442 0.00245 0.04354 14 3 O 1S 0.33232 -0.00310 0.00272 -0.00002 -0.00099 15 1PX 0.43437 -0.00598 -0.00258 -0.00476 -0.05728 16 1PY 0.01762 -0.00188 0.00448 0.00082 0.00502 17 1PZ 0.36166 0.00092 0.00667 0.00403 0.04620 18 4 C 1S 0.00018 0.06316 -0.02873 0.07133 -0.00297 19 1PX 0.00139 0.16769 0.15169 0.02324 -0.23769 20 1PY 0.00240 0.37502 -0.06200 -0.14585 -0.03739 21 1PZ -0.00009 0.20310 0.13238 0.03345 0.25820 22 5 C 1S 0.00030 0.04389 -0.05589 0.01010 -0.00803 23 1PX 0.00359 0.11358 -0.29794 -0.10696 -0.26602 24 1PY 0.00001 -0.07415 -0.04424 0.11505 -0.03151 25 1PZ -0.00030 0.10156 -0.25719 -0.03716 0.30985 26 6 C 1S -0.00046 -0.04765 -0.05655 -0.00736 0.00833 27 1PX 0.00074 -0.11740 -0.11863 0.08330 -0.28133 28 1PY -0.00123 0.11425 0.35904 -0.04117 -0.01775 29 1PZ 0.00002 -0.08761 -0.09019 0.11937 0.30598 30 7 C 1S 0.00122 -0.06482 -0.02247 -0.07458 0.00400 31 1PX -0.00192 0.12729 0.12053 -0.11239 -0.25078 32 1PY 0.00411 0.40385 -0.16575 -0.04964 -0.03193 33 1PZ 0.00401 0.17173 0.08663 -0.07831 0.26166 34 8 C 1S -0.00053 -0.02784 0.04833 0.06524 0.00110 35 1PX 0.00130 0.19526 -0.21770 0.08343 -0.24040 36 1PY -0.00022 -0.13356 0.08588 -0.04525 -0.02715 37 1PZ 0.00531 0.17922 -0.19555 0.10027 0.25149 38 9 C 1S -0.00010 0.03129 0.05041 -0.06555 -0.00016 39 1PX -0.00033 -0.20541 -0.15887 -0.10397 -0.22596 40 1PY -0.00164 0.18812 0.19942 0.07404 -0.02898 41 1PZ -0.00061 -0.15172 -0.12165 -0.05723 0.26076 42 10 H 1S -0.00184 -0.29789 -0.05692 0.10362 0.00474 43 11 H 1S 0.00361 0.29561 -0.06804 -0.11003 -0.00324 44 12 H 1S 0.00321 0.18160 -0.19462 0.13583 -0.00451 45 13 H 1S 0.00072 -0.19683 -0.17745 -0.13183 0.00222 46 14 C 1S 0.00021 0.02316 0.02211 0.03794 -0.00498 47 1PX -0.00084 -0.10851 0.27358 0.02275 -0.16571 48 1PY 0.00051 0.05007 -0.06680 0.47259 -0.05934 49 1PZ -0.00270 -0.07886 0.22309 0.09149 0.19867 50 15 H 1S 0.00069 0.02138 -0.08293 -0.30233 0.02253 51 16 H 1S 0.00136 0.09460 -0.18900 0.24259 -0.02465 52 17 C 1S -0.00027 -0.02185 0.02464 -0.03786 0.00462 53 1PX 0.00017 0.08492 0.17123 0.26355 -0.21104 54 1PY 0.00183 -0.10666 -0.27050 0.30117 -0.03422 55 1PZ -0.00012 0.08191 0.14282 0.29091 0.17018 56 18 H 1S 0.00011 -0.10128 -0.18122 -0.25275 0.02728 57 19 H 1S 0.00105 -0.02724 -0.08254 0.31002 -0.02621 21 22 23 24 25 O O O O O Eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 1 1 S 1S 0.00018 0.00074 -0.00035 -0.00008 -0.00041 2 1PX 0.00025 0.00039 -0.00044 0.04319 0.00004 3 1PY 0.00082 0.00075 0.00068 0.03836 -0.00086 4 1PZ 0.00001 -0.00095 0.00336 0.04494 -0.00013 5 1D 0 0.00059 0.00200 -0.17032 -0.04408 0.00157 6 1D+1 0.00023 -0.00024 -0.01325 -0.09393 0.00076 7 1D-1 0.00018 0.00026 -0.05831 0.07927 0.00027 8 1D+2 0.00001 -0.00016 0.04705 -0.15583 0.00019 9 1D-2 -0.00020 -0.00174 0.09651 0.03265 -0.00071 10 2 O 1S 0.00054 0.00029 0.00048 -0.00315 -0.00030 11 1PX 0.00049 0.00544 -0.41388 0.53685 0.00098 12 1PY -0.00005 0.00132 -0.14587 -0.26880 0.00256 13 1PZ -0.00217 -0.00892 0.53475 0.34125 -0.00493 14 3 O 1S -0.00058 -0.00008 -0.00018 0.00235 0.00000 15 1PX -0.00261 -0.00273 0.42509 -0.11218 -0.00376 16 1PY -0.00035 -0.00334 0.15937 0.67072 -0.00396 17 1PZ 0.00120 0.00511 -0.51892 0.11233 0.00385 18 4 C 1S -0.07210 -0.02077 -0.00156 0.00008 -0.02781 19 1PX 0.18419 0.22357 0.01359 -0.00155 -0.00441 20 1PY 0.04437 -0.20918 -0.00252 -0.00223 -0.31048 21 1PZ 0.17496 0.16108 -0.00866 0.00102 -0.07139 22 5 C 1S 0.06547 -0.06504 -0.00076 0.00028 0.01947 23 1PX 0.05216 -0.19068 0.00674 -0.00372 0.05561 24 1PY 0.16195 0.15686 0.00582 0.00163 0.38115 25 1PZ 0.06481 -0.15723 -0.01198 0.00501 0.05329 26 6 C 1S 0.06501 0.06441 0.00065 0.00068 0.02336 27 1PX -0.07975 0.20027 -0.00545 0.00054 -0.21859 28 1PY -0.14483 -0.13140 -0.00336 -0.00186 -0.25648 29 1PZ -0.08380 0.16408 0.00652 -0.00155 -0.18799 30 7 C 1S -0.06957 0.01987 0.00090 -0.00107 -0.02751 31 1PX 0.08313 -0.23199 -0.01713 0.00577 0.15075 32 1PY -0.23792 0.12894 0.00194 0.00058 0.19374 33 1PZ 0.05624 -0.22040 0.01765 -0.00680 0.19259 34 8 C 1S -0.01758 0.02831 0.00194 0.00033 0.02021 35 1PX 0.11482 0.20628 -0.01054 0.00493 -0.14283 36 1PY 0.34306 -0.14897 -0.00353 -0.00085 -0.21582 37 1PZ 0.14654 0.15450 0.01873 -0.00605 -0.13660 38 9 C 1S -0.01255 -0.02775 -0.00083 -0.00032 0.01901 39 1PX -0.13765 -0.19600 0.00033 0.00168 0.05978 40 1PY -0.33192 0.14163 0.00256 0.00180 0.27987 41 1PZ -0.15603 -0.17827 -0.00578 -0.00132 0.06671 42 10 H 1S -0.16555 0.02068 0.00094 0.00163 0.24517 43 11 H 1S -0.15496 -0.02917 0.00201 -0.00002 0.24099 44 12 H 1S 0.11636 0.23858 0.00388 -0.00014 -0.14965 45 13 H 1S 0.12413 -0.23453 -0.00338 -0.00112 -0.15301 46 14 C 1S 0.02812 0.03801 0.00048 -0.00004 -0.02423 47 1PX -0.01484 0.18852 0.00935 -0.00358 -0.04077 48 1PY -0.33374 -0.20836 -0.00329 -0.00173 -0.18436 49 1PZ -0.03928 0.12910 -0.00730 0.00372 -0.07586 50 15 H 1S 0.24261 0.07343 0.00234 0.00102 0.16598 51 16 H 1S -0.18862 -0.20878 -0.00353 -0.00087 -0.11587 52 17 C 1S 0.02930 -0.03680 -0.00057 -0.00016 -0.02535 53 1PX 0.18849 -0.20960 -0.00595 0.00077 0.06799 54 1PY 0.17649 0.09370 0.00201 0.00121 0.15974 55 1PZ 0.18248 -0.20115 0.00416 -0.00084 0.09694 56 18 H 1S -0.18188 0.20569 0.00091 -0.00012 -0.11057 57 19 H 1S 0.22764 -0.07359 0.00078 0.00079 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57 19 H 1S 0.00000 0.84238 Gross orbital populations: 1 1 1 S 1S 1.90101 2 1PX 0.79689 3 1PY 0.85338 4 1PZ 0.76958 5 1D 0 0.06585 6 1D+1 0.14428 7 1D-1 0.13699 8 1D+2 0.06529 9 1D-2 0.12218 10 2 O 1S 1.86942 11 1PX 1.57191 12 1PY 1.59307 13 1PZ 1.53422 14 3 O 1S 1.86953 15 1PX 1.55152 16 1PY 1.62400 17 1PZ 1.53175 18 4 C 1S 1.11449 19 1PX 0.99374 20 1PY 1.04314 21 1PZ 0.99890 22 5 C 1S 1.09009 23 1PX 0.95822 24 1PY 0.94815 25 1PZ 0.95770 26 6 C 1S 1.09017 27 1PX 0.94946 28 1PY 0.95186 29 1PZ 0.94756 30 7 C 1S 1.11421 31 1PX 1.00763 32 1PY 1.05430 33 1PZ 1.01903 34 8 C 1S 1.10906 35 1PX 1.02453 36 1PY 0.97111 37 1PZ 1.01747 38 9 C 1S 1.10790 39 1PX 1.00827 40 1PY 1.03887 41 1PZ 1.00233 42 10 H 1S 0.84635 43 11 H 1S 0.84424 44 12 H 1S 0.84924 45 13 H 1S 0.84865 46 14 C 1S 1.12461 47 1PX 1.03760 48 1PY 1.15296 49 1PZ 1.03422 50 15 H 1S 0.84178 51 16 H 1S 0.84301 52 17 C 1S 1.12377 53 1PX 1.09462 54 1PY 1.06267 55 1PZ 1.09392 56 18 H 1S 0.84090 57 19 H 1S 0.84238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.855457 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.568622 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.576793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150282 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.954159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.939052 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.195177 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.122169 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.157372 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846346 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849236 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848653 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349388 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841784 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843014 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.374978 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840902 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842380 Mulliken charges: 1 1 S 1.144543 2 O -0.568622 3 O -0.576793 4 C -0.150282 5 C 0.045841 6 C 0.060948 7 C -0.195177 8 C -0.122169 9 C -0.157372 10 H 0.153654 11 H 0.155763 12 H 0.150764 13 H 0.151347 14 C -0.349388 15 H 0.158216 16 H 0.156986 17 C -0.374978 18 H 0.159098 19 H 0.157620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.144543 2 O -0.568622 3 O -0.576793 4 C 0.003373 5 C 0.045841 6 C 0.060948 7 C -0.039413 8 C 0.028596 9 C -0.006025 14 C -0.034187 17 C -0.058260 APT charges: 1 1 S 1.144543 2 O -0.568622 3 O -0.576793 4 C -0.150282 5 C 0.045841 6 C 0.060948 7 C -0.195177 8 C -0.122169 9 C -0.157372 10 H 0.153654 11 H 0.155763 12 H 0.150764 13 H 0.151347 14 C -0.349388 15 H 0.158216 16 H 0.156986 17 C -0.374978 18 H 0.159098 19 H 0.157620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.144543 2 O -0.568622 3 O -0.576793 4 C 0.003373 5 C 0.045841 6 C 0.060948 7 C -0.039413 8 C 0.028596 9 C -0.006025 14 C -0.034187 17 C -0.058260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0531 Y= 0.8417 Z= -0.3465 Tot= 1.3920 N-N= 3.270390064841D+02 E-N=-5.827100088292D+02 KE=-3.416345334794D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188838 -0.899455 2 O -1.119734 -0.875588 3 O -1.090491 -1.103850 4 O -1.013457 -1.021475 5 O -0.990742 -1.004166 6 O -0.903177 -0.910127 7 O -0.836601 -0.853449 8 O -0.767621 -0.773437 9 O -0.737151 -0.586230 10 O -0.720252 -0.732817 11 O -0.628630 -0.625178 12 O -0.606108 -0.578033 13 O -0.592474 -0.609938 14 O -0.561293 -0.382107 15 O -0.545649 -0.372392 16 O -0.541874 -0.361596 17 O -0.527693 -0.528167 18 O -0.524696 -0.497968 19 O -0.507594 -0.526198 20 O -0.493173 -0.492382 21 O -0.487289 -0.488951 22 O -0.448780 -0.444170 23 O -0.441591 -0.269023 24 O -0.440837 -0.265279 25 O -0.427027 -0.440969 26 O -0.400694 -0.421784 27 O -0.399171 -0.416797 28 O -0.353095 -0.240859 29 O -0.320003 -0.359340 30 V -0.029355 -0.311690 31 V -0.014824 -0.116575 32 V 0.015373 -0.078972 33 V 0.037404 -0.274234 34 V 0.038055 -0.270521 35 V 0.093560 -0.238307 36 V 0.111281 -0.001421 37 V 0.139323 -0.218831 38 V 0.142233 -0.214371 39 V 0.153121 -0.230538 40 V 0.167257 -0.199471 41 V 0.188473 -0.202568 42 V 0.196309 -0.206992 43 V 0.198618 -0.221785 44 V 0.211317 -0.207368 45 V 0.214184 -0.223413 46 V 0.216849 -0.235455 47 V 0.219284 -0.235839 48 V 0.222206 -0.249776 49 V 0.224469 -0.210621 50 V 0.226506 -0.222577 51 V 0.227689 -0.233069 52 V 0.237955 -0.238593 53 V 0.304133 -0.042813 54 V 0.312101 -0.115234 55 V 0.315456 -0.086391 56 V 0.326832 -0.092781 57 V 0.353170 -0.038633 Total kinetic energy from orbitals=-3.416345334794D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.878 4.335 93.110 49.894 11.136 61.109 This type of calculation cannot be archived. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 16:20:56 2018.