Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9304. 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 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_e ndo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcfc) pm6 geom=connectivity int egral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,131=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,131=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=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=200,44=3,131=1/23(-8); 2/29=1/2; 6/7=3,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44279 0.72139 0. C -0.35503 0.49045 0.77256 C 0.58314 1.55722 1.11188 C 0.31005 2.89096 0.58355 C -0.86307 3.06602 -0.26717 C -1.7058 2.04139 -0.53572 H -2.14681 -0.07389 -0.24539 H -0.14208 -0.50145 1.17006 H -1.03718 4.06419 -0.66997 H -2.58883 2.17152 -1.15755 O 2.84006 3.02465 -0.21788 S 3.13832 1.61279 -0.05817 O 2.8899 0.5103 -0.9276 C 1.2021 3.9143 0.75581 H 1.13075 4.84196 0.20097 H 1.95941 3.93444 1.53189 C 1.75116 1.27187 1.77743 H 2.31778 2.02195 2.31667 H 1.98278 0.26538 2.10235 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 = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442786 0.721393 0.000000 2 6 0 -0.355033 0.490447 0.772555 3 6 0 0.583137 1.557219 1.111883 4 6 0 0.310053 2.890955 0.583551 5 6 0 -0.863068 3.066018 -0.267170 6 6 0 -1.705797 2.041385 -0.535717 7 1 0 -2.146807 -0.073894 -0.245394 8 1 0 -0.142084 -0.501455 1.170063 9 1 0 -1.037181 4.064190 -0.669971 10 1 0 -2.588826 2.171519 -1.157546 11 8 0 2.840063 3.024654 -0.217878 12 16 0 3.138316 1.612793 -0.058172 13 8 0 2.889899 0.510295 -0.927599 14 6 0 1.202102 3.914299 0.755810 15 1 0 1.130750 4.841963 0.200973 16 1 0 1.959411 3.934443 1.531889 17 6 0 1.751158 1.271870 1.777434 18 1 0 2.317784 2.021949 2.316668 19 1 0 1.982784 0.265377 2.102353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457489 1.460585 0.000000 4 C 2.849557 2.498099 1.460329 0.000000 5 C 2.429963 2.823596 2.503951 1.459653 0.000000 6 C 1.448636 2.437529 2.861507 2.457271 1.353581 7 H 1.090112 2.136622 3.457647 3.938736 3.392272 8 H 2.134533 1.089601 2.183453 3.472300 3.913096 9 H 3.433317 3.913802 3.476397 2.182393 1.090372 10 H 2.180868 3.397223 3.948294 3.457240 2.138022 11 O 4.867780 4.196642 3.002556 2.657276 3.703690 12 S 4.667384 3.762081 2.810882 3.169318 4.262231 13 O 4.435895 3.663400 3.252182 3.821874 4.588316 14 C 4.214419 3.761344 2.462871 1.368451 2.455809 15 H 4.862363 4.633568 3.452417 2.150893 2.710802 16 H 4.923954 4.218335 2.778800 2.169929 3.457913 17 C 3.696427 2.460984 1.374284 2.474586 3.772738 18 H 4.604377 3.445828 2.162517 2.791030 4.228962 19 H 4.045042 2.698964 2.146834 3.463878 4.642963 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438156 2.491032 0.000000 9 H 2.134669 4.305261 5.003203 0.000000 10 H 1.087817 2.463591 4.306867 2.495503 0.000000 11 O 4.661833 5.871169 4.822139 4.039560 5.575271 12 S 4.886427 5.550900 4.091409 4.880412 5.858409 13 O 4.859859 5.116159 3.823185 5.302688 5.729657 14 C 3.692117 5.303139 4.634363 2.658892 4.590136 15 H 4.053634 5.925139 5.577756 2.462397 4.776200 16 H 4.614370 6.007206 4.921828 3.720831 5.570226 17 C 4.230054 4.593152 2.664197 4.643455 5.315914 18 H 4.932107 5.557814 3.705836 4.934222 6.013930 19 H 4.870241 4.762409 2.443821 5.589003 5.929582 11 12 13 14 15 11 O 0.000000 12 S 1.451831 0.000000 13 O 2.613080 1.425874 0.000000 14 C 2.102963 3.115834 4.155691 0.000000 15 H 2.529782 3.811170 4.809535 1.083280 0.000000 16 H 2.159849 3.050929 4.317369 1.084537 1.811521 17 C 2.870407 2.325916 3.032150 2.885760 3.951670 18 H 2.775269 2.545692 3.624594 2.694812 3.719905 19 H 3.705673 2.796185 3.172294 3.967023 5.028553 16 17 18 19 16 H 0.000000 17 C 2.681969 0.000000 18 H 2.098081 1.083724 0.000000 19 H 3.713222 1.082705 1.801028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575141 0.8107543 0.6888726 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.726470578437 1.363235241975 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.670915308212 0.926810550490 1.459917372591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.101969057877 2.942717476721 2.101154361811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.585915086604 5.463113250291 1.102751574572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.630962324133 5.793934376292 -0.504878130923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.223489338373 3.857658619575 -1.012358414731 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -4.056877460237 -0.139639385069 -0.463727454653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.268500017940 -0.947612580172 2.211098628223 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.959988210308 7.680206089807 -1.266061706976 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -4.892172315769 4.103576240152 -2.187444926217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 5.366941100066 5.715767744532 -0.411729750381 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S12 Shell 12 SPD 6 bf 33 - 41 5.930557588378 3.047737116830 -0.109929148602 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 42 - 45 5.461117491625 0.964317834775 -1.752908071139 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 2.271643393719 7.396953150023 1.428273908496 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 2.136807654685 9.149984053360 0.379783930104 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 3.702750001688 7.435019793244 2.894850675980 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 3.309208865336 2.403486014428 3.358863479279 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 4.379976825109 3.820929902457 4.377868060820 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 3.746918570592 0.501489889761 3.972871404651 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 341.0623749792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825146146E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01744 0.28019 -0.16934 0.37492 -0.15798 2 1PX 0.00948 0.07614 -0.03872 0.01535 -0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06649 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30299 -0.16230 0.15000 -0.36708 6 1PX 0.01453 -0.00725 0.01903 -0.15422 -0.04002 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 9 3 C 1S 0.09724 0.38047 -0.12676 -0.27199 -0.30996 10 1PX 0.03425 -0.03686 0.04714 -0.15042 -0.04023 11 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06817 0.38382 -0.10968 -0.27890 0.29208 14 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02354 0.30725 -0.15145 0.14488 0.38240 18 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 19 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01384 -0.05438 0.01746 21 6 C 1S 0.01505 0.27694 -0.16401 0.36625 0.17674 22 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 26 8 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 27 9 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 28 10 H 1S 0.00299 0.07872 -0.04974 0.13847 0.07087 29 11 O 1S 0.39510 0.16918 0.59368 0.15448 0.03066 30 1PX 0.02486 -0.01491 0.04289 0.05875 -0.02198 31 1PY -0.23576 -0.03171 -0.17858 -0.06510 0.01467 32 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 33 12 S 1S 0.62511 -0.05900 0.05843 0.03922 -0.00586 34 1PX -0.12197 -0.02339 -0.01400 0.03445 0.01738 35 1PY 0.01077 0.16723 0.42121 0.08142 -0.00054 36 1PZ -0.18347 0.09978 0.09833 -0.05423 -0.04740 37 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 38 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 39 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 40 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 41 1D-2 -0.00389 -0.01390 -0.03385 -0.00481 -0.00161 42 13 O 1S 0.47509 -0.28189 -0.47893 -0.02377 0.05897 43 1PX 0.02956 -0.02665 -0.03268 0.00838 0.00905 44 1PY 0.22482 -0.07528 -0.09054 0.00981 0.01409 45 1PZ 0.14907 -0.05981 -0.10117 -0.01354 -0.00149 46 14 C 1S 0.04406 0.20568 -0.00362 -0.33846 0.31398 47 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08910 48 1PY -0.02947 -0.08543 0.00445 0.08566 -0.03169 49 1PZ -0.00117 -0.00996 0.00107 -0.01456 -0.04007 50 15 H 1S 0.01078 0.06884 -0.00174 -0.11759 0.14625 51 16 H 1S 0.02620 0.08192 0.01765 -0.15044 0.09582 52 17 C 1S 0.09885 0.18263 -0.02665 -0.30869 -0.30686 53 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 54 1PY 0.01570 0.03645 0.01517 -0.05434 0.02753 55 1PZ -0.04586 -0.04854 0.01270 0.04141 0.04128 56 18 H 1S 0.04545 0.07305 0.00803 -0.13946 -0.09544 57 19 H 1S 0.03501 0.05693 -0.01691 -0.10552 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30189 0.27569 0.10343 -0.14674 0.19183 2 1PX 0.08464 -0.16802 -0.14115 0.00149 -0.04886 3 1PY -0.14293 0.05062 0.14544 0.10890 -0.12683 4 1PZ 0.09581 -0.12550 -0.13064 -0.02701 0.00519 5 2 C 1S 0.28025 -0.19862 -0.29884 0.04900 -0.12705 6 1PX -0.16265 -0.12119 -0.01988 0.15538 -0.18488 7 1PY -0.05311 -0.07509 0.18804 0.06584 -0.06201 8 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 10 1PX -0.14826 0.22227 -0.01403 -0.04674 0.09432 11 1PY 0.01979 -0.00031 0.30596 -0.10000 0.13131 12 1PZ -0.08519 0.12751 -0.08085 0.02867 0.05403 13 4 C 1S 0.10888 -0.19991 0.21730 -0.14606 0.16045 14 1PX 0.13705 0.17437 0.10164 0.08221 -0.11980 15 1PY 0.14117 0.14448 -0.25720 -0.06327 0.03446 16 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 17 5 C 1S -0.30083 -0.17142 -0.28633 -0.07348 0.10648 18 1PX 0.13936 -0.14440 0.05282 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07632 0.08888 20 1PZ 0.07017 -0.08815 0.08589 -0.08115 0.10134 21 6 C 1S -0.26365 0.30221 0.10913 0.16770 -0.18833 22 1PX -0.03377 -0.11955 -0.06544 -0.05363 0.07109 23 1PY -0.20568 -0.15400 -0.22695 0.06319 -0.09169 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 26 8 H 1S 0.11608 -0.07447 -0.25268 0.02460 -0.06669 27 9 H 1S -0.12568 -0.06555 -0.24986 -0.04251 0.05752 28 10 H 1S -0.12726 0.19353 0.05821 0.12449 -0.15392 29 11 O 1S 0.05732 -0.05197 -0.03151 0.41805 0.29725 30 1PX -0.03521 -0.04909 0.00430 -0.07435 -0.01833 31 1PY 0.03716 0.03396 -0.03244 0.25308 0.15718 32 1PZ 0.00896 0.05785 -0.01114 -0.02187 -0.04156 33 12 S 1S -0.04023 0.03297 -0.00696 -0.41635 -0.31013 34 1PX 0.01674 -0.03053 -0.00519 -0.01563 -0.02092 35 1PY 0.00275 -0.03433 0.01493 -0.00276 -0.00061 36 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 37 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 38 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 39 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 40 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 41 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 42 13 O 1S 0.06569 -0.01846 -0.00128 0.40032 0.31364 43 1PX 0.00669 -0.00848 -0.00029 -0.03160 -0.03584 44 1PY 0.00565 -0.00714 0.00759 -0.14192 -0.15212 45 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11187 46 14 C 1S 0.36729 0.27447 -0.15001 0.12078 -0.20912 47 1PX -0.01727 0.09132 -0.02568 0.14434 -0.10422 48 1PY -0.00272 0.05761 -0.17512 0.07431 -0.11821 49 1PZ -0.00293 0.05002 0.04926 0.02346 -0.07159 50 15 H 1S 0.16777 0.13581 -0.17390 0.08564 -0.13452 51 16 H 1S 0.15464 0.19283 -0.06937 0.12476 -0.16430 52 17 C 1S -0.33200 0.31790 -0.16510 -0.09024 0.23977 53 1PX 0.02960 0.09549 -0.07814 -0.16668 0.10617 54 1PY 0.00327 0.02338 0.14302 -0.01677 0.00501 55 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13811 56 18 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18003 57 19 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18477 0.01428 -0.02107 2 1PX 0.25916 0.12190 -0.10275 -0.04041 -0.13822 3 1PY 0.22780 -0.24828 -0.12713 -0.01216 -0.11629 4 1PZ 0.11134 0.14844 -0.04243 0.07615 -0.02685 5 2 C 1S -0.00620 0.07845 -0.18115 -0.00658 -0.00804 6 1PX -0.11177 -0.19915 -0.05141 -0.07877 0.04877 7 1PY 0.22486 -0.20048 0.18750 0.05286 -0.05404 8 1PZ -0.12768 -0.07264 -0.10220 0.08094 0.08923 9 3 C 1S -0.10236 -0.02697 0.20188 0.05862 0.02353 10 1PX -0.15141 0.08170 0.16005 -0.10873 -0.12602 11 1PY 0.05269 0.27299 -0.03030 0.07568 0.08706 12 1PZ -0.09880 -0.01192 0.05993 0.20844 -0.02676 13 4 C 1S -0.09190 -0.02705 -0.21228 -0.01082 0.06878 14 1PX -0.11644 0.17190 -0.10945 -0.11267 -0.09374 15 1PY -0.15451 -0.16600 -0.14002 0.01968 -0.13597 16 1PZ -0.02313 0.17010 -0.05927 0.21459 0.02852 17 5 C 1S -0.00557 0.08366 0.17286 0.01085 0.01848 18 1PX -0.00723 -0.23844 -0.00777 -0.08596 0.04000 19 1PY -0.27423 0.02785 0.20117 0.05546 0.01574 20 1PZ 0.07677 -0.16295 -0.07574 0.05895 0.05471 21 6 C 1S -0.03858 -0.03063 -0.19098 -0.01699 -0.01867 22 1PX 0.30360 0.01605 0.14047 -0.04012 -0.10128 23 1PY 0.00764 0.30612 -0.03166 0.03912 0.03066 24 1PZ 0.20126 -0.07349 0.09188 0.05558 -0.04724 25 7 H 1S -0.25527 0.03184 0.21004 0.02026 0.12016 26 8 H 1S -0.17605 0.10698 -0.24343 -0.02849 0.06250 27 9 H 1S -0.18350 0.11602 0.24060 0.03695 -0.00013 28 10 H 1S -0.25328 0.02633 -0.21268 -0.00536 0.07161 29 11 O 1S 0.01548 -0.02771 0.00329 -0.09497 0.27029 30 1PX -0.02268 -0.07670 -0.04004 0.45799 0.05676 31 1PY 0.06263 -0.00537 0.04540 -0.12521 0.48180 32 1PZ 0.09597 0.13691 0.01595 -0.15937 -0.00979 33 12 S 1S 0.03072 -0.00735 0.01927 -0.00647 0.07336 34 1PX 0.00190 -0.06359 -0.04072 0.39722 0.22149 35 1PY -0.03499 0.00451 -0.02760 0.18220 -0.30997 36 1PZ 0.08731 0.08971 -0.00889 -0.21497 -0.00505 37 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01556 38 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 39 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06066 40 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01039 41 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02735 42 13 O 1S 0.00681 0.05619 -0.05058 0.08531 -0.25814 43 1PX 0.00313 -0.04404 -0.01649 0.29474 0.30340 44 1PY -0.02290 -0.05165 0.05080 0.00583 0.20713 45 1PZ 0.04022 0.00127 0.03780 -0.26846 0.35891 46 14 C 1S 0.06475 -0.05332 0.01708 0.04891 -0.03255 47 1PX 0.22168 0.17263 0.20518 -0.07226 0.13490 48 1PY 0.15025 -0.20803 0.29068 0.13078 -0.00039 49 1PZ 0.09525 0.21579 -0.00984 0.19772 0.06729 50 15 H 1S 0.07234 -0.22059 0.18061 0.03611 -0.04288 51 16 H 1S 0.19354 0.16451 0.10399 0.08800 0.09189 52 17 C 1S 0.06815 -0.05980 -0.02747 0.04064 -0.01657 53 1PX 0.25318 0.06635 -0.26016 -0.09832 0.07588 54 1PY 0.02640 0.32442 0.11955 0.11920 -0.06327 55 1PZ 0.14571 -0.02014 -0.21400 0.22734 0.09509 56 18 H 1S 0.18854 0.14151 -0.11889 0.11850 0.02531 57 19 H 1S 0.07796 -0.21223 -0.17338 -0.02489 0.06888 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03194 0.05397 -0.04949 0.00716 2 1PX -0.17869 0.23995 0.09808 0.12995 -0.09952 3 1PY -0.04144 0.11256 0.13240 0.02550 0.33998 4 1PZ -0.10192 0.12753 0.00214 0.02961 -0.01310 5 2 C 1S 0.02377 0.05967 -0.02715 0.05498 0.06996 6 1PX 0.18484 -0.11685 -0.03917 -0.06127 0.08357 7 1PY 0.06891 0.40581 0.02037 -0.12806 -0.03324 8 1PZ 0.10007 -0.17743 -0.07193 -0.05218 0.21985 9 3 C 1S 0.03931 0.04620 -0.03068 0.01777 -0.04984 10 1PX -0.21368 -0.15733 0.19040 0.15517 -0.01937 11 1PY -0.03503 -0.03196 -0.13918 0.07408 -0.14790 12 1PZ -0.14804 -0.08090 0.08457 0.01858 0.20633 13 4 C 1S 0.02347 -0.04403 -0.02538 -0.01000 -0.05467 14 1PX -0.17793 0.17300 0.15875 -0.01771 -0.13881 15 1PY -0.12358 0.06544 0.24164 -0.02059 0.22697 16 1PZ -0.05115 0.06958 0.03756 -0.13014 0.01359 17 5 C 1S 0.01947 -0.06579 0.01680 -0.06879 0.04244 18 1PX 0.14708 -0.06089 -0.08302 0.07924 0.08196 19 1PY 0.17232 0.40626 -0.01152 -0.10182 0.18470 20 1PZ 0.06742 -0.17331 -0.05848 0.00144 0.14732 21 6 C 1S -0.03620 -0.03056 0.01381 0.05908 0.02612 22 1PX -0.20464 -0.23915 0.18039 -0.03971 -0.03047 23 1PY -0.11154 -0.06665 -0.04195 0.00138 -0.28761 24 1PZ -0.09229 -0.14956 0.11778 -0.08938 0.20259 25 7 H 1S 0.11426 -0.17798 -0.09179 -0.11135 -0.13535 26 8 H 1S 0.02139 -0.29556 -0.05238 0.08177 0.12641 27 9 H 1S 0.09216 0.29313 0.02059 -0.10802 0.09915 28 10 H 1S 0.13023 0.17882 -0.15483 0.09508 -0.07939 29 11 O 1S -0.08593 0.05092 0.05636 0.05410 0.03581 30 1PX 0.12503 -0.02935 0.23422 0.11550 -0.12702 31 1PY -0.12768 0.06866 0.09117 0.10287 0.05871 32 1PZ 0.40024 -0.05093 0.28492 0.05761 0.02350 33 12 S 1S 0.07592 -0.00170 0.08338 0.05281 -0.02533 34 1PX 0.04416 0.00839 0.24944 0.12813 -0.11598 35 1PY 0.07935 -0.05550 -0.06344 -0.05517 -0.05339 36 1PZ 0.34095 -0.00659 0.24282 0.13854 -0.02363 37 1D 0 -0.04884 0.00614 -0.04651 -0.01241 0.00823 38 1D+1 -0.01744 0.00050 -0.03382 -0.02081 0.01473 39 1D-1 0.01011 0.00270 0.02946 0.00885 0.02580 40 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00855 41 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 42 13 O 1S 0.20929 -0.04084 0.06795 0.02771 -0.06068 43 1PX -0.03617 0.02998 0.24970 0.14107 -0.10619 44 1PY -0.37227 0.03603 -0.27037 -0.14048 0.12736 45 1PZ 0.02254 0.05638 0.17383 0.10488 0.08065 46 14 C 1S -0.02745 -0.02140 0.01516 -0.03231 -0.04341 47 1PX 0.13822 -0.11001 -0.10613 -0.15901 0.01855 48 1PY 0.10660 -0.08607 -0.26422 0.25770 -0.12938 49 1PZ 0.09387 -0.08807 0.07901 -0.37963 0.16334 50 15 H 1S 0.01230 -0.01758 -0.18779 0.29804 -0.17256 51 16 H 1S 0.12419 -0.11247 -0.01216 -0.27503 0.09300 52 17 C 1S -0.06368 0.02050 -0.01738 0.02974 -0.02586 53 1PX 0.20499 0.13067 -0.18681 -0.00440 -0.06034 54 1PY 0.00257 0.02104 -0.13435 0.43047 0.38982 55 1PZ 0.02515 0.09363 -0.20411 -0.08185 0.05955 56 18 H 1S 0.07339 0.09710 -0.20745 0.17895 0.18922 57 19 H 1S 0.00472 0.02795 0.00584 -0.28426 -0.27240 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00164 -0.03049 -0.00689 0.01486 0.00818 2 1PX -0.11073 0.28664 -0.07795 -0.02811 -0.05026 3 1PY -0.03925 0.07554 0.01364 0.31419 0.07630 4 1PZ 0.32504 0.08947 0.24443 -0.01786 0.02510 5 2 C 1S -0.02773 -0.00491 -0.00712 -0.01802 -0.00694 6 1PX -0.25214 -0.22494 -0.18171 -0.06697 -0.02085 7 1PY 0.09004 -0.15409 0.06968 -0.30204 -0.05380 8 1PZ 0.17331 -0.21049 0.14180 0.10410 0.06673 9 3 C 1S 0.02285 -0.05794 -0.00766 0.00237 0.01047 10 1PX -0.08804 0.26406 0.00372 0.03810 -0.01316 11 1PY 0.08963 0.09197 -0.01523 0.34541 0.09019 12 1PZ 0.21231 0.04260 0.10915 -0.05562 -0.02377 13 4 C 1S 0.02279 0.06338 0.00112 0.01128 0.01115 14 1PX -0.14894 -0.27710 -0.01790 0.11987 0.10695 15 1PY 0.06818 -0.04913 -0.01513 -0.28992 -0.06183 16 1PZ 0.27284 -0.08629 -0.15362 0.15395 0.04625 17 5 C 1S -0.03335 0.00308 0.00503 -0.01065 -0.01873 18 1PX -0.22446 0.26398 0.03538 -0.10742 -0.08861 19 1PY -0.01658 0.07996 -0.01518 0.25271 0.05091 20 1PZ 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18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621895 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101494 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848863 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529623 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058297 2 C -0.243017 3 C 0.191559 4 C -0.141905 5 C -0.079282 6 C -0.209053 7 H 0.142547 8 H 0.161784 9 H 0.143517 10 H 0.153603 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C -0.101494 15 H 0.147419 16 H 0.151137 17 C -0.529623 18 H 0.173326 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084250 2 C -0.081233 3 C 0.191559 4 C -0.141905 5 C 0.064235 6 C -0.055450 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C 0.197062 17 C -0.182706 APT charges: 1 1 C -0.058297 2 C -0.243017 3 C 0.191559 4 C -0.141905 5 C -0.079282 6 C -0.209053 7 H 0.142547 8 H 0.161784 9 H 0.143517 10 H 0.153603 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C -0.101494 15 H 0.147419 16 H 0.151137 17 C -0.529623 18 H 0.173326 19 H 0.173591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084250 2 C -0.081233 3 C 0.191559 4 C -0.141905 5 C 0.064235 6 C -0.055450 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C 0.197062 17 C -0.182706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3978 Z= 2.4956 Tot= 2.8931 N-N= 3.410623749792D+02 E-N=-6.107049623297D+02 KE=-3.438850915855D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910243 2 O -1.097431 -1.073345 3 O -1.081538 -0.901460 4 O -1.015896 -1.014808 5 O -0.989764 -1.004419 6 O -0.902933 -0.910538 7 O -0.846322 -0.860951 8 O -0.773031 -0.778208 9 O -0.746393 -0.663240 10 O -0.713355 -0.678525 11 O -0.633002 -0.623532 12 O -0.610604 -0.581179 13 O -0.591270 -0.608799 14 O -0.564092 -0.457031 15 O -0.542228 -0.411860 16 O -0.534580 -0.438538 17 O -0.527143 -0.524046 18 O -0.517156 -0.439421 19 O -0.510290 -0.510888 20 O -0.496221 -0.483939 21 O -0.478661 -0.444148 22 O -0.454123 -0.442671 23 O -0.439602 -0.332750 24 O -0.433487 -0.429642 25 O -0.424429 -0.287686 26 O -0.399857 -0.381534 27 O -0.378276 -0.372101 28 O -0.341875 -0.293110 29 O -0.310618 -0.335643 30 V -0.035468 -0.293179 31 V -0.008136 -0.172467 32 V 0.022673 -0.138759 33 V 0.031840 -0.272284 34 V 0.045121 -0.197326 35 V 0.093211 -0.224263 36 V 0.104191 -0.046683 37 V 0.140925 -0.216700 38 V 0.143112 -0.210922 39 V 0.158659 -0.229719 40 V 0.169284 -0.198195 41 V 0.181688 -0.213876 42 V 0.187313 -0.207648 43 V 0.193704 -0.211951 44 V 0.206814 -0.223421 45 V 0.208169 -0.236793 46 V 0.212829 -0.253336 47 V 0.214350 -0.248324 48 V 0.214706 -0.242262 49 V 0.223194 -0.221078 50 V 0.224977 -0.220833 51 V 0.226759 -0.233532 52 V 0.233130 -0.242233 53 V 0.284568 -0.064573 54 V 0.294006 -0.120917 55 V 0.300047 -0.096022 56 V 0.305197 -0.103163 57 V 0.335975 -0.038827 Total kinetic energy from orbitals=-3.438850915855D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.476 5.274 124.270 19.026 1.582 50.910 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000329 0.000000114 0.000000072 2 6 0.000000001 -0.000000100 -0.000000040 3 6 -0.000001099 0.000000209 0.000002026 4 6 0.000002570 0.000001462 0.000000458 5 6 -0.000001020 -0.000000560 -0.000000828 6 6 0.000000674 0.000000600 0.000000615 7 1 -0.000000079 -0.000000106 -0.000000033 8 1 -0.000000054 0.000000053 -0.000000115 9 1 0.000000137 -0.000000212 -0.000000168 10 1 -0.000000031 0.000000112 -0.000000064 11 8 -0.000000754 0.000001683 0.000001162 12 16 -0.000002855 0.000000013 0.000002441 13 8 0.000000012 0.000000137 0.000000296 14 6 0.000000733 -0.000004066 -0.000003581 15 1 -0.000000361 0.000000523 0.000001174 16 1 -0.000000135 -0.000000386 0.000000241 17 6 0.000001876 0.000000365 -0.000003631 18 1 0.000000065 -0.000000642 -0.000000185 19 1 -0.000000008 0.000000802 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004066 RMS 0.000001233 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557584 -1.160411 -0.210930 2 6 0 -1.468668 -1.391585 0.562225 3 6 0 -0.531090 -0.325682 0.897332 4 6 0 -0.802561 1.003934 0.369984 5 6 0 -1.974692 1.182663 -0.477632 6 6 0 -2.819899 0.158127 -0.745865 7 1 0 -3.261334 -1.956320 -0.455310 8 1 0 -1.256415 -2.383509 0.959836 9 1 0 -2.148843 2.180917 -0.880047 10 1 0 -3.703228 0.290364 -1.366706 11 8 0 1.709887 1.146749 -0.421394 12 16 0 2.019370 -0.269565 -0.262559 13 8 0 1.773755 -1.370151 -1.137849 14 6 0 0.104721 2.022312 0.532889 15 1 0 0.039655 2.945259 -0.031295 16 1 0 0.842531 2.051467 1.328331 17 6 0 0.648374 -0.611606 1.552447 18 1 0 1.201836 0.136678 2.108473 19 1 0 0.876583 -1.618892 1.878096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355341 0.000000 3 C 2.455952 1.458595 0.000000 4 C 2.846394 2.493825 1.455909 0.000000 5 C 2.429175 2.822076 2.499924 1.457494 0.000000 6 C 1.446896 2.436910 2.858813 2.455638 1.354989 7 H 1.090163 2.137277 3.455843 3.935705 3.392515 8 H 2.135346 1.089523 2.182809 3.468239 3.911498 9 H 3.432093 3.912231 3.472642 2.181821 1.090311 10 H 2.180152 3.397496 3.945610 3.455306 2.138805 11 O 4.855780 4.184956 2.988155 2.638006 3.685184 12 S 4.663130 3.755743 2.802381 3.159938 4.255321 13 O 4.434373 3.661149 3.247335 3.814085 4.582968 14 C 4.215550 3.759136 2.459705 1.373606 2.459700 15 H 4.861527 4.629850 3.447775 2.153856 2.713587 16 H 4.924051 4.217009 2.779107 2.173036 3.457321 17 C 3.699845 2.463894 1.379153 2.472530 3.771087 18 H 4.603837 3.443554 2.164179 2.791431 4.227571 19 H 4.045706 2.698775 2.148449 3.460223 4.639821 6 7 8 9 10 6 C 0.000000 7 H 2.179490 0.000000 8 H 3.437122 2.490949 0.000000 9 H 2.135415 4.305202 5.001558 0.000000 10 H 1.087750 2.464448 4.306888 2.495423 0.000000 11 O 4.647754 5.860309 4.813467 4.021153 5.561369 12 S 4.882113 5.546902 4.085802 4.874439 5.854980 13 O 4.857050 5.114838 3.822186 5.297482 5.727741 14 C 3.696457 5.304373 4.631008 2.664600 4.594407 15 H 4.056570 5.924676 5.572962 2.468627 4.779221 16 H 4.615238 6.007116 4.920405 3.720485 5.570335 17 C 4.231269 4.596211 2.668155 4.641081 5.317089 18 H 4.931740 5.556394 3.703203 4.933277 6.013330 19 H 4.868978 4.762457 2.444897 5.585616 5.928631 11 12 13 14 15 11 O 0.000000 12 S 1.458408 0.000000 13 O 2.617665 1.427497 0.000000 14 C 2.062481 3.090521 4.133503 0.000000 15 H 2.485255 3.782572 4.780620 1.083683 0.000000 16 H 2.152291 3.050094 4.319339 1.085330 1.814403 17 C 2.848626 2.300188 3.013231 2.876210 3.940821 18 H 2.771026 2.540706 3.624394 2.691049 3.717177 19 H 3.691994 2.776517 3.156376 3.957742 5.017738 16 17 18 19 16 H 0.000000 17 C 2.679531 0.000000 18 H 2.098605 1.084165 0.000000 19 H 3.711461 1.082937 1.800247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663283 0.8141189 0.6909762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281497261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -2.105779 -3.558493 -0.399060 Rot= 1.000000 0.000027 -0.000017 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) = -0.557958722101E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147112 0.000235886 -0.000061595 2 6 0.000201007 0.000172508 0.000189697 3 6 -0.000352303 0.000147412 -0.000561375 4 6 -0.000156443 -0.000771369 -0.000285486 5 6 0.000406683 0.000042911 0.000198319 6 6 -0.000025506 -0.000189764 0.000126920 7 1 0.000001540 0.000005437 0.000007587 8 1 0.000001946 0.000008297 0.000004871 9 1 0.000023115 -0.000003964 0.000007071 10 1 0.000003249 0.000014540 0.000013733 11 8 -0.002411641 0.001277173 0.001138000 12 16 -0.001203978 -0.000226610 0.001943594 13 8 -0.000261046 0.000301330 0.000125078 14 6 0.002407429 -0.000873786 -0.001284699 15 1 0.000156620 -0.000119491 -0.000118084 16 1 -0.000187642 0.000063461 0.000007042 17 6 0.001600515 0.000013603 -0.001421092 18 1 -0.000097048 -0.000089861 0.000043090 19 1 0.000040614 -0.000007713 -0.000072669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411641 RMS 0.000709762 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 = 0.000002720 at pt 29 Maximum DWI gradient std dev = 0.152956099 at pt 5 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.26567 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558175 -1.159100 -0.210901 2 6 0 -1.467966 -1.390360 0.563217 3 6 0 -0.531664 -0.325194 0.893913 4 6 0 -0.801500 0.999706 0.367806 5 6 0 -1.972208 1.182443 -0.476485 6 6 0 -2.819822 0.157646 -0.744860 7 1 0 -3.261258 -1.955929 -0.454428 8 1 0 -1.256275 -2.382373 0.960658 9 1 0 -2.146535 2.180676 -0.878672 10 1 0 -3.703168 0.292114 -1.365076 11 8 0 1.694250 1.152880 -0.413526 12 16 0 2.015165 -0.269205 -0.256109 13 8 0 1.772017 -1.368062 -1.137051 14 6 0 0.122444 2.013133 0.521104 15 1 0 0.061722 2.931935 -0.051093 16 1 0 0.838295 2.052745 1.337248 17 6 0 0.659981 -0.611518 1.538906 18 1 0 1.198728 0.134547 2.113024 19 1 0 0.883482 -1.619492 1.866527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356943 0.000000 3 C 2.454132 1.456229 0.000000 4 C 2.842755 2.488932 1.450848 0.000000 5 C 2.428316 2.820382 2.495221 1.454915 0.000000 6 C 1.444781 2.436165 2.855587 2.453715 1.356718 7 H 1.090214 2.138075 3.453695 3.932208 3.392863 8 H 2.136326 1.089432 2.182087 3.463633 3.909713 9 H 3.430666 3.910473 3.468321 2.181173 1.090235 10 H 2.179255 3.397817 3.942403 3.453005 2.139744 11 O 4.844526 4.173933 2.974692 2.619677 3.667118 12 S 4.659335 3.749732 2.795000 3.151668 4.249117 13 O 4.433056 3.659085 3.243353 3.807087 4.578280 14 C 4.217181 3.756987 2.456546 1.379930 2.464304 15 H 4.860655 4.625966 3.442968 2.157344 2.716348 16 H 4.924299 4.215796 2.779914 2.176611 3.456295 17 C 3.703809 2.467129 1.384925 2.470515 3.769419 18 H 4.603094 3.440713 2.166068 2.791988 4.225929 19 H 4.046315 2.698226 2.150307 3.456230 4.636324 6 7 8 9 10 6 C 0.000000 7 H 2.178627 0.000000 8 H 3.435865 2.490839 0.000000 9 H 2.136322 4.305124 4.999712 0.000000 10 H 1.087681 2.465413 4.306879 2.495268 0.000000 11 O 4.634342 5.850080 4.805413 4.003043 5.547836 12 S 4.878338 5.543014 4.080236 4.869215 5.851856 13 O 4.854543 5.113259 3.820964 5.292953 5.725891 14 C 3.701679 5.306087 4.627586 2.671275 4.599445 15 H 4.059715 5.924195 5.568000 2.475010 4.782217 16 H 4.616101 6.007154 4.919280 3.719661 5.570212 17 C 4.232757 4.599668 2.672515 4.638703 5.318528 18 H 4.931205 5.554582 3.699983 4.932310 6.012536 19 H 4.867444 4.762235 2.445638 5.581970 5.927465 11 12 13 14 15 11 O 0.000000 12 S 1.466320 0.000000 13 O 2.623869 1.429219 0.000000 14 C 2.020926 3.065212 4.111332 0.000000 15 H 2.441627 3.755699 4.753356 1.084109 0.000000 16 H 2.146538 3.052092 4.323877 1.086325 1.817562 17 C 2.827509 2.275035 2.994951 2.865949 3.929640 18 H 2.768754 2.538184 3.626222 2.687319 3.715046 19 H 3.679950 2.758544 3.142323 3.947823 5.006799 16 17 18 19 16 H 0.000000 17 C 2.677827 0.000000 18 H 2.100292 1.084653 0.000000 19 H 3.710458 1.083189 1.799109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6748090 0.8172783 0.6929200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7719380681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000275 -0.000141 -0.000155 Rot= 1.000000 0.000025 -0.000009 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619877279325E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371788 0.000566013 -0.000181012 2 6 0.000478825 0.000435344 0.000473673 3 6 -0.000901511 0.000328821 -0.001346264 4 6 -0.000443081 -0.001840963 -0.000700041 5 6 0.000946781 0.000119627 0.000535260 6 6 -0.000083887 -0.000494387 0.000299981 7 1 0.000008159 0.000010013 0.000012141 8 1 0.000005791 0.000019364 0.000010265 9 1 0.000048987 -0.000008363 0.000020392 10 1 0.000007369 0.000031891 0.000025820 11 8 -0.005871666 0.003287860 0.002832632 12 16 -0.002766510 -0.000674682 0.004601563 13 8 -0.000621576 0.000637361 0.000279456 14 6 0.005962938 -0.002195438 -0.003117117 15 1 0.000357172 -0.000245907 -0.000283391 16 1 -0.000461226 0.000152169 0.000001467 17 6 0.003853593 0.000089950 -0.003399230 18 1 -0.000237031 -0.000207459 0.000097866 19 1 0.000088659 -0.000011213 -0.000163462 ------------------------------------------------------------------- Cartesian Forces: Max 0.005962938 RMS 0.001727514 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 = 0.000011199 at pt 70 Maximum DWI gradient std dev = 0.106103586 at pt 55 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 0.53126 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558951 -1.157656 -0.211111 2 6 0 -1.467148 -1.388972 0.564361 3 6 0 -0.533052 -0.324442 0.890279 4 6 0 -0.801236 0.995043 0.365736 5 6 0 -1.969782 1.182329 -0.474964 6 6 0 -2.819879 0.156768 -0.743880 7 1 0 -3.260955 -1.955743 -0.453843 8 1 0 -1.255972 -2.381194 0.961259 9 1 0 -2.144382 2.180345 -0.877308 10 1 0 -3.702928 0.293723 -1.363857 11 8 0 1.678851 1.160352 -0.405711 12 16 0 2.011454 -0.269377 -0.250027 13 8 0 1.770338 -1.366562 -1.136457 14 6 0 0.141038 2.003959 0.509332 15 1 0 0.081781 2.919418 -0.069162 16 1 0 0.831517 2.056123 1.347507 17 6 0 0.671725 -0.611132 1.525869 18 1 0 1.193738 0.131924 2.119655 19 1 0 0.888859 -1.619780 1.856646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359006 0.000000 3 C 2.451851 1.453266 0.000000 4 C 2.838385 2.483228 1.445029 0.000000 5 C 2.427399 2.818586 2.489667 1.451672 0.000000 6 C 1.442094 2.435301 2.851599 2.451300 1.358954 7 H 1.090262 2.139091 3.450979 3.927985 3.393386 8 H 2.137581 1.089324 2.181256 3.458383 3.907808 9 H 3.428984 3.908591 3.463338 2.180399 1.090138 10 H 2.178074 3.398264 3.938448 3.450095 2.140921 11 O 4.834252 4.163821 2.962552 2.602554 3.649356 12 S 4.656088 3.743981 2.788878 3.144702 4.243617 13 O 4.432003 3.657130 3.240259 3.800889 4.574158 14 C 4.219572 3.755166 2.453767 1.387952 2.469711 15 H 4.859645 4.621987 3.438194 2.161498 2.718651 16 H 4.924727 4.214957 2.781761 2.180744 3.454300 17 C 3.708511 2.470690 1.391996 2.468871 3.767943 18 H 4.601974 3.436914 2.168280 2.793050 4.224128 19 H 4.046798 2.697043 2.152579 3.452034 4.632499 6 7 8 9 10 6 C 0.000000 7 H 2.177469 0.000000 8 H 3.434321 2.490678 0.000000 9 H 2.137513 4.305029 4.997723 0.000000 10 H 1.087613 2.466488 4.306848 2.495022 0.000000 11 O 4.621700 5.840723 4.798368 3.984959 5.534675 12 S 4.875169 5.539284 4.074685 4.864729 5.849090 13 O 4.852293 5.111458 3.819482 5.288926 5.724063 14 C 3.708057 5.308531 4.624440 2.678997 4.605411 15 H 4.062894 5.923601 5.563078 2.480954 4.784822 16 H 4.616724 6.007350 4.919002 3.717688 5.569446 17 C 4.234706 4.603608 2.677297 4.636600 5.320420 18 H 4.930474 5.552074 3.695771 4.931618 6.011520 19 H 4.865553 4.761532 2.445766 5.578172 5.926014 11 12 13 14 15 11 O 0.000000 12 S 1.476139 0.000000 13 O 2.632043 1.430982 0.000000 14 C 1.978344 3.040253 4.089456 0.000000 15 H 2.399627 3.731590 4.728633 1.084542 0.000000 16 H 2.143398 3.058156 4.332001 1.087207 1.820531 17 C 2.807750 2.250662 2.977517 2.855465 3.918794 18 H 2.769562 2.538720 3.630453 2.684369 3.714498 19 H 3.670351 2.742605 3.130462 3.937763 4.996442 16 17 18 19 16 H 0.000000 17 C 2.677984 0.000000 18 H 2.104747 1.084994 0.000000 19 H 3.711438 1.083481 1.797384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6826435 0.8202010 0.6946614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0826194086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000222 -0.000126 -0.000110 Rot= 1.000000 0.000021 0.000002 0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745501311542E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637643 0.000942587 -0.000315250 2 6 0.000739875 0.000793639 0.000808013 3 6 -0.001455302 0.000439283 -0.002236774 4 6 -0.000641382 -0.002988367 -0.001245862 5 6 0.001528102 0.000169354 0.000996105 6 6 -0.000152061 -0.000835318 0.000522296 7 1 0.000020453 0.000009432 0.000011986 8 1 0.000013083 0.000035535 0.000014321 9 1 0.000076064 -0.000013918 0.000040784 10 1 0.000012777 0.000051927 0.000031067 11 8 -0.010631063 0.006127286 0.005279124 12 16 -0.004742617 -0.001219239 0.008151328 13 8 -0.001121753 0.000946796 0.000432020 14 6 0.010669916 -0.004281458 -0.005739752 15 1 0.000616820 -0.000373807 -0.000524639 16 1 -0.000716211 0.000238604 0.000060954 17 6 0.006650148 0.000254940 -0.006185011 18 1 -0.000375733 -0.000294173 0.000186044 19 1 0.000146525 -0.000003102 -0.000286754 ------------------------------------------------------------------- Cartesian Forces: Max 0.010669916 RMS 0.003096105 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 = 0.000014008 at pt 69 Maximum DWI gradient std dev = 0.068972961 at pt 37 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.79689 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559886 -1.156105 -0.211493 2 6 0 -1.466227 -1.387521 0.565638 3 6 0 -0.534999 -0.323677 0.886472 4 6 0 -0.801529 0.990133 0.363596 5 6 0 -1.967386 1.182353 -0.473198 6 6 0 -2.820034 0.155587 -0.742909 7 1 0 -3.260480 -1.955701 -0.453509 8 1 0 -1.255604 -2.380089 0.961657 9 1 0 -2.142413 2.179973 -0.876042 10 1 0 -3.702531 0.295181 -1.362997 11 8 0 1.663574 1.168841 -0.397943 12 16 0 2.008093 -0.269969 -0.244190 13 8 0 1.768691 -1.365431 -1.135976 14 6 0 0.160224 1.994951 0.497628 15 1 0 0.099448 2.908320 -0.084998 16 1 0 0.823206 2.060846 1.357780 17 6 0 0.683525 -0.610617 1.513374 18 1 0 1.187697 0.128967 2.127086 19 1 0 0.893123 -1.619841 1.848316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361461 0.000000 3 C 2.449210 1.449787 0.000000 4 C 2.833529 2.477072 1.438936 0.000000 5 C 2.426507 2.816841 2.483659 1.447893 0.000000 6 C 1.438964 2.434394 2.847097 2.448506 1.361617 7 H 1.090302 2.140289 3.447796 3.923269 3.394093 8 H 2.139058 1.089213 2.180310 3.452862 3.905949 9 H 3.427145 3.906748 3.458106 2.179539 1.090029 10 H 2.176655 3.398849 3.933999 3.446721 2.142322 11 O 4.824702 4.154411 2.951450 2.586235 3.631764 12 S 4.653250 3.738401 2.783631 3.138668 4.238645 13 O 4.431147 3.655226 3.237675 3.795186 4.570421 14 C 4.222677 3.753809 2.451647 1.397352 2.475791 15 H 4.858766 4.618323 3.433960 2.166203 2.720562 16 H 4.925109 4.214288 2.784386 2.185084 3.451323 17 C 3.713817 2.474513 1.400050 2.467747 3.766767 18 H 4.600515 3.432370 2.170643 2.794374 4.222043 19 H 4.047362 2.695509 2.155161 3.447928 4.628632 6 7 8 9 10 6 C 0.000000 7 H 2.176071 0.000000 8 H 3.432585 2.490448 0.000000 9 H 2.138932 4.304928 4.995771 0.000000 10 H 1.087564 2.467599 4.306801 2.494701 0.000000 11 O 4.609601 5.831994 4.792183 3.966926 5.521747 12 S 4.872435 5.535646 4.069201 4.860880 5.846567 13 O 4.850195 5.109476 3.817847 5.285280 5.722188 14 C 3.715390 5.311641 4.621782 2.687627 4.612160 15 H 4.066172 5.923142 5.558680 2.486399 4.787151 16 H 4.616936 6.007488 4.919377 3.714707 5.567988 17 C 4.237075 4.607934 2.682470 4.634935 5.322731 18 H 4.929451 5.549017 3.690976 4.931028 6.010210 19 H 4.863551 4.760633 2.445643 5.574513 5.924515 11 12 13 14 15 11 O 0.000000 12 S 1.487450 0.000000 13 O 2.641643 1.432701 0.000000 14 C 1.935088 3.015755 4.067923 0.000000 15 H 2.360130 3.710767 4.707003 1.085075 0.000000 16 H 2.141134 3.066425 4.341905 1.088002 1.823087 17 C 2.789283 2.227006 2.960809 2.845095 3.908817 18 H 2.771925 2.540699 3.635706 2.681926 3.715158 19 H 3.662788 2.728350 3.120472 3.927877 4.987170 16 17 18 19 16 H 0.000000 17 C 2.679633 0.000000 18 H 2.111123 1.085272 0.000000 19 H 3.713888 1.083813 1.795220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6898784 0.8229460 0.6962331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3672958669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000160 -0.000101 -0.000069 Rot= 1.000000 0.000017 0.000011 0.000028 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) = -0.953669790124E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995971 0.001409317 -0.000504327 2 6 0.001042551 0.001242224 0.001235722 3 6 -0.002144669 0.000479644 -0.003298029 4 6 -0.000907499 -0.004285495 -0.001952006 5 6 0.002180688 0.000245940 0.001626825 6 6 -0.000250247 -0.001303812 0.000797037 7 1 0.000039752 0.000005433 0.000008082 8 1 0.000022893 0.000055169 0.000015516 9 1 0.000110030 -0.000022741 0.000065290 10 1 0.000024093 0.000076525 0.000030396 11 8 -0.016525880 0.010084013 0.008315353 12 16 -0.006891178 -0.002161208 0.012402492 13 8 -0.001749404 0.001161413 0.000558760 14 6 0.016522331 -0.006963291 -0.009078608 15 1 0.000906248 -0.000529935 -0.000794274 16 1 -0.000996771 0.000375318 0.000214958 17 6 0.009943504 0.000493202 -0.009559823 18 1 -0.000535702 -0.000366099 0.000342798 19 1 0.000205233 0.000004382 -0.000426161 ------------------------------------------------------------------- Cartesian Forces: Max 0.016525880 RMS 0.004791630 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 = 0.000013330 at pt 68 Maximum DWI gradient std dev = 0.045511496 at pt 28 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.06255 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560962 -1.154481 -0.212000 2 6 0 -1.465222 -1.386047 0.567026 3 6 0 -0.537311 -0.323063 0.882586 4 6 0 -0.802220 0.985169 0.361317 5 6 0 -1.965013 1.182515 -0.471253 6 6 0 -2.820267 0.154174 -0.741937 7 1 0 -3.259884 -1.955766 -0.453369 8 1 0 -1.255242 -2.379098 0.961891 9 1 0 -2.140616 2.179584 -0.874902 10 1 0 -3.702012 0.296506 -1.362439 11 8 0 1.648367 1.178143 -0.390221 12 16 0 2.005006 -0.270882 -0.238526 13 8 0 1.767057 -1.364541 -1.135559 14 6 0 0.179841 1.986064 0.485979 15 1 0 0.114891 2.898633 -0.098721 16 1 0 0.813816 2.066479 1.367531 17 6 0 0.695259 -0.610043 1.501379 18 1 0 1.181118 0.125795 2.134622 19 1 0 0.896627 -1.619774 1.841128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364240 0.000000 3 C 2.446331 1.445867 0.000000 4 C 2.828421 2.470739 1.432958 0.000000 5 C 2.425679 2.815196 2.477494 1.443678 0.000000 6 C 1.435497 2.433478 2.842309 2.445452 1.364629 7 H 1.090325 2.141634 3.444255 3.918280 3.394969 8 H 2.140703 1.089109 2.179218 3.447348 3.904198 9 H 3.425218 3.905002 3.452911 2.178571 1.089915 10 H 2.175056 3.399566 3.929292 3.443020 2.143919 11 O 4.815739 4.145579 2.941232 2.570491 3.614291 12 S 4.650754 3.732960 2.779027 3.133368 4.234097 13 O 4.430444 3.653338 3.235382 3.789849 4.566962 14 C 4.226370 3.752857 2.450240 1.407756 2.482415 15 H 4.858061 4.615025 3.430402 2.171192 2.722102 16 H 4.925306 4.213640 2.787585 2.189355 3.447378 17 C 3.719550 2.478482 1.408720 2.467161 3.765845 18 H 4.598794 3.427264 2.173032 2.795847 4.219643 19 H 4.048056 2.693751 2.157879 3.444074 4.624815 6 7 8 9 10 6 C 0.000000 7 H 2.174485 0.000000 8 H 3.430714 2.490132 0.000000 9 H 2.140534 4.304831 4.993924 0.000000 10 H 1.087545 2.468728 4.306744 2.494319 0.000000 11 O 4.597924 5.823770 4.786764 3.948948 5.508997 12 S 4.870047 5.532093 4.063839 4.857566 5.844242 13 O 4.848193 5.107354 3.816138 5.281919 5.720250 14 C 3.723473 5.315271 4.619588 2.697030 4.619528 15 H 4.069512 5.922843 5.554872 2.491345 4.789237 16 H 4.616636 6.007426 4.920234 3.710792 5.565811 17 C 4.239742 4.612500 2.687946 4.633672 5.325343 18 H 4.928131 5.545547 3.685870 4.930436 6.008622 19 H 4.861524 4.759642 2.445439 5.571067 5.923044 11 12 13 14 15 11 O 0.000000 12 S 1.499959 0.000000 13 O 2.652330 1.434356 0.000000 14 C 1.891304 2.991645 4.046627 0.000000 15 H 2.323060 3.692954 4.688212 1.085760 0.000000 16 H 2.138997 3.075974 4.352703 1.088818 1.825068 17 C 2.772034 2.204027 2.944734 2.834866 3.899738 18 H 2.774993 2.543222 3.641224 2.679772 3.716623 19 H 3.656824 2.715321 3.111825 3.918198 4.978968 16 17 18 19 16 H 0.000000 17 C 2.682488 0.000000 18 H 2.118866 1.085594 0.000000 19 H 3.717474 1.084221 1.792787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6965984 0.8255497 0.6976616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6324107293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000100 -0.000075 -0.000037 Rot= 1.000000 0.000013 0.000018 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125827597900E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428728 0.001925103 -0.000721554 2 6 0.001355012 0.001710593 0.001729529 3 6 -0.002857585 0.000335434 -0.004418715 4 6 -0.001176299 -0.005522498 -0.002826140 5 6 0.002834802 0.000372329 0.002366589 6 6 -0.000371918 -0.001859923 0.001110756 7 1 0.000064764 -0.000002276 0.000001231 8 1 0.000031768 0.000074986 0.000013307 9 1 0.000149680 -0.000033949 0.000090855 10 1 0.000042808 0.000105652 0.000024555 11 8 -0.023051438 0.014921338 0.011644527 12 16 -0.008995304 -0.003497554 0.017005762 13 8 -0.002462628 0.001302534 0.000669150 14 6 0.023019004 -0.010005908 -0.012823555 15 1 0.001199218 -0.000710528 -0.001050963 16 1 -0.001309827 0.000554606 0.000392639 17 6 0.013392127 0.000757720 -0.013154529 18 1 -0.000705902 -0.000437165 0.000526415 19 1 0.000270444 0.000009503 -0.000579859 ------------------------------------------------------------------- Cartesian Forces: Max 0.023051438 RMS 0.006668231 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 = 0.000008717 at pt 65 Maximum DWI gradient std dev = 0.030020474 at pt 28 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32825 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562152 -1.152828 -0.212577 2 6 0 -1.464174 -1.384589 0.568493 3 6 0 -0.539747 -0.322742 0.878718 4 6 0 -0.803098 0.980370 0.358853 5 6 0 -1.962688 1.182797 -0.469183 6 6 0 -2.820558 0.152615 -0.740955 7 1 0 -3.259205 -1.955911 -0.453360 8 1 0 -1.254934 -2.378234 0.962010 9 1 0 -2.138959 2.179201 -0.873872 10 1 0 -3.701405 0.297744 -1.362112 11 8 0 1.633178 1.188100 -0.382526 12 16 0 2.002123 -0.272028 -0.232959 13 8 0 1.765414 -1.363792 -1.135172 14 6 0 0.199739 1.977167 0.474343 15 1 0 0.128597 2.890042 -0.110742 16 1 0 0.803713 2.072645 1.376302 17 6 0 0.706799 -0.609449 1.489774 18 1 0 1.174425 0.122483 2.141749 19 1 0 0.899756 -1.619667 1.834556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367237 0.000000 3 C 2.443376 1.441639 0.000000 4 C 2.823356 2.464549 1.427485 0.000000 5 C 2.424943 2.813673 2.471486 1.439191 0.000000 6 C 1.431830 2.432576 2.837499 2.442315 1.367872 7 H 1.090322 2.143065 3.440512 3.913298 3.395982 8 H 2.142450 1.089021 2.177952 3.442118 3.902585 9 H 3.423276 3.903376 3.448009 2.177460 1.089800 10 H 2.173358 3.400394 3.924589 3.439170 2.145642 11 O 4.807247 4.137240 2.931720 2.555041 3.596914 12 S 4.648530 3.727645 2.774797 3.128579 4.229899 13 O 4.429844 3.651458 3.233157 3.784766 4.563705 14 C 4.230457 3.752182 2.449477 1.418669 2.489449 15 H 4.857499 4.612023 3.427491 2.176103 2.723351 16 H 4.925166 4.212877 2.791121 2.193196 3.442473 17 C 3.725493 2.482484 1.417557 2.467042 3.765079 18 H 4.596877 3.421784 2.175284 2.797371 4.216955 19 H 4.048889 2.691904 2.160512 3.440582 4.621105 6 7 8 9 10 6 C 0.000000 7 H 2.172787 0.000000 8 H 3.428770 2.489725 0.000000 9 H 2.142263 4.304757 4.992211 0.000000 10 H 1.087562 2.469885 4.306695 2.493892 0.000000 11 O 4.586553 5.815947 4.782019 3.930995 5.496372 12 S 4.867919 5.528618 4.058630 4.854673 5.842077 13 O 4.846239 5.105122 3.814416 5.278750 5.718244 14 C 3.732041 5.319213 4.617727 2.707029 4.627305 15 H 4.072861 5.922656 5.551548 2.495891 4.791123 16 H 4.615694 6.007016 4.921381 3.705935 5.562848 17 C 4.242539 4.617133 2.693609 4.632680 5.328088 18 H 4.926538 5.541786 3.680646 4.929764 6.006786 19 H 4.859525 4.758633 2.445292 5.567833 5.921642 11 12 13 14 15 11 O 0.000000 12 S 1.513428 0.000000 13 O 2.663853 1.435955 0.000000 14 C 1.847052 2.967784 4.025404 0.000000 15 H 2.287846 3.677462 4.671588 1.086613 0.000000 16 H 2.136331 3.086001 4.363653 1.089693 1.826259 17 C 2.755879 2.181634 2.929171 2.824676 3.891325 18 H 2.778121 2.545577 3.646435 2.677706 3.718448 19 H 3.651974 2.702954 3.103888 3.908634 4.971554 16 17 18 19 16 H 0.000000 17 C 2.686242 0.000000 18 H 2.127550 1.086034 0.000000 19 H 3.721879 1.084734 1.790222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7029201 0.8280527 0.6989768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8855636802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000056 -0.000055 -0.000023 Rot= 1.000000 0.000009 0.000022 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166249491219E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001874997 0.002399470 -0.000905888 2 6 0.001614489 0.002103978 0.002219563 3 6 -0.003376070 -0.000069350 -0.005426144 4 6 -0.001290452 -0.006432075 -0.003819230 5 6 0.003392496 0.000543817 0.003098353 6 6 -0.000496575 -0.002384210 0.001435368 7 1 0.000090511 -0.000013133 -0.000006581 8 1 0.000033721 0.000090029 0.000009492 9 1 0.000188123 -0.000044085 0.000114532 10 1 0.000067138 0.000136962 0.000016446 11 8 -0.029403526 0.019964369 0.014842417 12 16 -0.010883217 -0.004982096 0.021504941 13 8 -0.003197105 0.001446616 0.000788869 14 6 0.029285080 -0.013100731 -0.016535508 15 1 0.001459470 -0.000886489 -0.001264573 16 1 -0.001607299 0.000743383 0.000538552 17 6 0.016497265 0.000980070 -0.016539506 18 1 -0.000850123 -0.000505204 0.000675654 19 1 0.000351071 0.000008680 -0.000746756 ------------------------------------------------------------------- Cartesian Forces: Max 0.029403526 RMS 0.008493047 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 = 0.000003829 at pt 37 Maximum DWI gradient std dev = 0.020268009 at pt 28 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59397 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563422 -1.151188 -0.213165 2 6 0 -1.463138 -1.383182 0.570007 3 6 0 -0.542071 -0.322800 0.874936 4 6 0 -0.803930 0.975911 0.356172 5 6 0 -1.960439 1.183175 -0.467040 6 6 0 -2.820885 0.151005 -0.739950 7 1 0 -3.258483 -1.956113 -0.453426 8 1 0 -1.254722 -2.377495 0.962071 9 1 0 -2.137401 2.178847 -0.872912 10 1 0 -3.700738 0.298948 -1.361934 11 8 0 1.617965 1.198555 -0.374845 12 16 0 1.999363 -0.273325 -0.227407 13 8 0 1.763736 -1.363091 -1.134785 14 6 0 0.219765 1.968117 0.462663 15 1 0 0.141090 2.882167 -0.121537 16 1 0 0.793197 2.079047 1.383842 17 6 0 0.718054 -0.608865 1.478410 18 1 0 1.167947 0.119077 2.148119 19 1 0 0.902865 -1.619592 1.828114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370330 0.000000 3 C 2.440501 1.437273 0.000000 4 C 2.818600 2.458781 1.422793 0.000000 5 C 2.424312 2.812288 2.465893 1.434625 0.000000 6 C 1.428110 2.431707 2.832903 2.439274 1.371211 7 H 1.090293 2.144512 3.436735 3.908586 3.397091 8 H 2.144225 1.088949 2.176519 3.437392 3.901124 9 H 3.421388 3.901884 3.443587 2.176200 1.089684 10 H 2.171648 3.401296 3.920119 3.435355 2.147401 11 O 4.799107 4.129323 2.922710 2.539593 3.579625 12 S 4.646488 3.722441 2.770649 3.124037 4.225973 13 O 4.429286 3.649580 3.230779 3.779787 4.560574 14 C 4.234729 3.751651 2.449217 1.429603 2.496752 15 H 4.857029 4.609228 3.425125 2.180615 2.724403 16 H 4.924605 4.211936 2.794780 2.196322 3.436694 17 C 3.731437 2.486435 1.426159 2.467260 3.764374 18 H 4.594817 3.416113 2.177249 2.798847 4.214044 19 H 4.049860 2.690110 2.162882 3.437499 4.617548 6 7 8 9 10 6 C 0.000000 7 H 2.171068 0.000000 8 H 3.426815 2.489227 0.000000 9 H 2.144054 4.304728 4.990645 0.000000 10 H 1.087609 2.471088 4.306663 2.493428 0.000000 11 O 4.575374 5.808429 4.777846 3.913032 5.483816 12 S 4.865958 5.525197 4.053574 4.852076 5.840017 13 O 4.844288 5.102803 3.812730 5.275677 5.716156 14 C 3.740818 5.323251 4.616044 2.717425 4.635258 15 H 4.076147 5.922516 5.548563 2.500149 4.792833 16 H 4.614046 6.006178 4.922665 3.700176 5.559090 17 C 4.245305 4.621679 2.699353 4.631812 5.330797 18 H 4.924708 5.537846 3.675447 4.928956 6.004742 19 H 4.857600 4.757677 2.445328 5.564791 5.920334 11 12 13 14 15 11 O 0.000000 12 S 1.527623 0.000000 13 O 2.675965 1.437514 0.000000 14 C 1.802389 2.944015 4.004076 0.000000 15 H 2.253858 3.663539 4.656379 1.087643 0.000000 16 H 2.132718 3.095902 4.374213 1.090734 1.826584 17 C 2.740650 2.159665 2.913949 2.814404 3.883301 18 H 2.780852 2.547225 3.650924 2.675586 3.720274 19 H 3.647787 2.690708 3.096073 3.899069 4.964602 16 17 18 19 16 H 0.000000 17 C 2.690624 0.000000 18 H 2.136829 1.086652 0.000000 19 H 3.726840 1.085365 1.787636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7089807 0.8304991 0.7002123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1345343852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000031 -0.000043 -0.000027 Rot= 1.000000 0.000007 0.000022 0.000010 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) = -0.215657325334E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002266633 0.002746934 -0.000999381 2 6 0.001764958 0.002346710 0.002632878 3 6 -0.003519636 -0.000712913 -0.006192819 4 6 -0.001109850 -0.006854545 -0.004842744 5 6 0.003777583 0.000735913 0.003708210 6 6 -0.000601689 -0.002753995 0.001741398 7 1 0.000111188 -0.000024998 -0.000012735 8 1 0.000024500 0.000096104 0.000007309 9 1 0.000218631 -0.000049134 0.000134524 10 1 0.000092669 0.000167590 0.000009784 11 8 -0.034758475 0.024447738 0.017488707 12 16 -0.012456119 -0.006316590 0.025505167 13 8 -0.003890518 0.001670779 0.000939220 14 6 0.034444618 -0.015912018 -0.019739369 15 1 0.001653388 -0.001026414 -0.001416907 16 1 -0.001848562 0.000898813 0.000584797 17 6 0.018851657 0.001109836 -0.019363399 18 1 -0.000938224 -0.000569716 0.000737629 19 1 0.000450513 -0.000000096 -0.000922270 ------------------------------------------------------------------- Cartesian Forces: Max 0.034758475 RMS 0.010036675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007707 at pt 73 Maximum DWI gradient std dev = 0.015340323 at pt 38 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85969 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564742 -1.149595 -0.213713 2 6 0 -1.462155 -1.381858 0.571545 3 6 0 -0.544109 -0.323271 0.871262 4 6 0 -0.804529 0.971880 0.353247 5 6 0 -1.958285 1.183629 -0.464864 6 6 0 -2.821229 0.149426 -0.738910 7 1 0 -3.257747 -1.956354 -0.453522 8 1 0 -1.254642 -2.376878 0.962123 9 1 0 -2.135910 2.178544 -0.871981 10 1 0 -3.700022 0.300168 -1.361837 11 8 0 1.602722 1.209380 -0.367185 12 16 0 1.996656 -0.274713 -0.221786 13 8 0 1.761995 -1.362354 -1.134372 14 6 0 0.239784 1.958818 0.450901 15 1 0 0.152745 2.874726 -0.131499 16 1 0 0.782477 2.085481 1.389960 17 6 0 0.728992 -0.608317 1.467140 18 1 0 1.161884 0.115574 2.153533 19 1 0 0.906225 -1.619605 1.821422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373418 0.000000 3 C 2.437815 1.432915 0.000000 4 C 2.814330 2.453612 1.419005 0.000000 5 C 2.423799 2.811052 2.460868 1.430138 0.000000 6 C 1.424455 2.430886 2.828669 2.436456 1.374536 7 H 1.090240 2.145917 3.433052 3.904320 3.398268 8 H 2.145968 1.088888 2.174951 3.433295 3.899822 9 H 3.419608 3.900535 3.439738 2.174809 1.089564 10 H 2.169991 3.402239 3.916017 3.431704 2.149119 11 O 4.791249 4.121795 2.914044 2.523942 3.562439 12 S 4.644550 3.717327 2.766334 3.119503 4.222252 13 O 4.428717 3.647694 3.228061 3.774746 4.557494 14 C 4.239022 3.751169 2.449310 1.440198 2.504206 15 H 4.856609 4.606591 3.423202 2.184530 2.725324 16 H 4.923552 4.210774 2.798386 2.198516 3.430086 17 C 3.737236 2.490297 1.434263 2.467685 3.763664 18 H 4.592630 3.410362 2.178811 2.800191 4.210962 19 H 4.050962 2.688482 2.164892 3.434824 4.614178 6 7 8 9 10 6 C 0.000000 7 H 2.169402 0.000000 8 H 3.424897 2.488639 0.000000 9 H 2.145854 4.304765 4.989232 0.000000 10 H 1.087676 2.472354 4.306652 2.492930 0.000000 11 O 4.564320 5.801162 4.774183 3.895056 5.471297 12 S 4.864086 5.521809 4.048664 4.849672 5.838009 13 O 4.842294 5.100412 3.811122 5.272615 5.713961 14 C 3.749580 5.327220 4.614424 2.728042 4.643190 15 H 4.079305 5.922372 5.545817 2.504181 4.794361 16 H 4.611626 6.004854 4.923976 3.693511 5.554506 17 C 4.247929 4.626039 2.705116 4.630954 5.333350 18 H 4.922658 5.533784 3.670336 4.927984 6.002502 19 H 4.855789 4.756830 2.445649 5.561918 5.919137 11 12 13 14 15 11 O 0.000000 12 S 1.542354 0.000000 13 O 2.688449 1.439042 0.000000 14 C 1.757418 2.920234 3.982511 0.000000 15 H 2.220666 3.650633 4.642012 1.088876 0.000000 16 H 2.127889 3.105233 4.383979 1.091967 1.826008 17 C 2.726201 2.137929 2.898885 2.803970 3.875473 18 H 2.782942 2.547804 3.654411 2.673345 3.721915 19 H 3.643935 2.678148 3.087918 3.889419 4.957887 16 17 18 19 16 H 0.000000 17 C 2.695434 0.000000 18 H 2.146515 1.087450 0.000000 19 H 3.732176 1.086108 1.785078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149038 0.8329266 0.7013959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3857236764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000019 -0.000038 -0.000043 Rot= 1.000000 0.000006 0.000020 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) = -0.272021285243E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002554639 0.002924811 -0.000970096 2 6 0.001778175 0.002405560 0.002921061 3 6 -0.003234101 -0.001480338 -0.006690489 4 6 -0.000585637 -0.006812872 -0.005799919 5 6 0.003961488 0.000917303 0.004125519 6 6 -0.000671223 -0.002896288 0.002010263 7 1 0.000122096 -0.000035367 -0.000015023 8 1 0.000003121 0.000091415 0.000009909 9 1 0.000236616 -0.000046249 0.000150588 10 1 0.000114554 0.000195066 0.000007838 11 8 -0.038496320 0.027776863 0.019268755 12 16 -0.013682269 -0.007285770 0.028776458 13 8 -0.004502861 0.002019127 0.001127925 14 6 0.037858865 -0.018128843 -0.022098597 15 1 0.001756102 -0.001110776 -0.001501464 16 1 -0.001991076 0.000992825 0.000525750 17 6 0.020276087 0.001115547 -0.021452665 18 1 -0.000952829 -0.000623112 0.000699738 19 1 0.000563852 -0.000018904 -0.001095552 ------------------------------------------------------------------- Cartesian Forces: Max 0.038496320 RMS 0.011140796 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 = 0.000013430 at pt 36 Maximum DWI gradient std dev = 0.012662712 at pt 38 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12543 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566096 -1.148067 -0.214182 2 6 0 -1.461255 -1.380641 0.573091 3 6 0 -0.545754 -0.324137 0.867664 4 6 0 -0.804757 0.968271 0.350056 5 6 0 -1.956227 1.184144 -0.462678 6 6 0 -2.821579 0.147938 -0.737816 7 1 0 -3.257028 -1.956619 -0.453612 8 1 0 -1.254726 -2.376377 0.962210 9 1 0 -2.134465 2.178309 -0.871034 10 1 0 -3.699267 0.301444 -1.361759 11 8 0 1.587483 1.220456 -0.359576 12 16 0 1.993939 -0.276152 -0.216012 13 8 0 1.760162 -1.361505 -1.133905 14 6 0 0.259657 1.949246 0.439044 15 1 0 0.163759 2.867559 -0.140913 16 1 0 0.771711 2.091815 1.394602 17 6 0 0.739645 -0.607834 1.455815 18 1 0 1.156353 0.111949 2.157896 19 1 0 0.910029 -1.619753 1.814209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376431 0.000000 3 C 2.435371 1.428676 0.000000 4 C 2.810617 2.449106 1.416092 0.000000 5 C 2.423406 2.809971 2.456452 1.425842 0.000000 6 C 1.420947 2.430126 2.824854 2.433924 1.377773 7 H 1.090170 2.147248 3.429544 3.900577 3.399494 8 H 2.147635 1.088833 2.173308 3.429850 3.898682 9 H 3.417972 3.899337 3.436467 2.173333 1.089443 10 H 2.168431 3.403197 3.912329 3.428289 2.150742 11 O 4.783645 4.114654 2.905613 2.507984 3.545396 12 S 4.642646 3.712270 2.761647 3.114758 4.218664 13 O 4.428087 3.645783 3.224850 3.769457 4.554385 14 C 4.243222 3.750687 2.449627 1.450244 2.511698 15 H 4.856205 4.604093 3.421631 2.187777 2.726126 16 H 4.921989 4.209390 2.801822 2.199700 3.422719 17 C 3.742815 2.494072 1.441755 2.468194 3.762915 18 H 4.590318 3.404600 2.179917 2.801343 4.207751 19 H 4.052197 2.687105 2.166535 3.432506 4.611017 6 7 8 9 10 6 C 0.000000 7 H 2.167844 0.000000 8 H 3.423051 2.487964 0.000000 9 H 2.147622 4.304883 4.987974 0.000000 10 H 1.087753 2.473692 4.306662 2.492396 0.000000 11 O 4.553371 5.794130 4.771004 3.877108 5.458817 12 S 4.862237 5.518431 4.043881 4.847386 5.836005 13 O 4.840212 5.097956 3.809621 5.269487 5.711627 14 C 3.758155 5.331013 4.612816 2.738721 4.650938 15 H 4.082264 5.922184 5.543270 2.507982 4.795663 16 H 4.608427 6.003037 4.925256 3.685980 5.549108 17 C 4.250356 4.630176 2.710887 4.630046 5.335677 18 H 4.920405 5.529637 3.665342 4.926839 6.000077 19 H 4.854118 4.756139 2.446333 5.559204 5.918056 11 12 13 14 15 11 O 0.000000 12 S 1.557451 0.000000 13 O 2.701097 1.440545 0.000000 14 C 1.712323 2.896417 3.960651 0.000000 15 H 2.188094 3.638423 4.628123 1.090342 0.000000 16 H 2.121767 3.113710 4.392699 1.093443 1.824607 17 C 2.712401 2.116193 2.883769 2.793362 3.867757 18 H 2.784300 2.547079 3.656720 2.670988 3.723326 19 H 3.640203 2.664943 3.079090 3.879668 4.951302 16 17 18 19 16 H 0.000000 17 C 2.700533 0.000000 18 H 2.156487 1.088416 0.000000 19 H 3.737772 1.086949 1.782579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7207986 0.8353658 0.7025484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6438915439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000017 -0.000038 -0.000068 Rot= 1.000000 0.000006 0.000017 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) = -0.332678712137E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002721393 0.002933892 -0.000815806 2 6 0.001660980 0.002288365 0.003069271 3 6 -0.002573627 -0.002250569 -0.006960559 4 6 0.000225533 -0.006434640 -0.006623398 5 6 0.003959802 0.001064100 0.004329875 6 6 -0.000700027 -0.002799683 0.002235464 7 1 0.000121281 -0.000041375 -0.000011923 8 1 -0.000028252 0.000077487 0.000019344 9 1 0.000241427 -0.000035607 0.000164403 10 1 0.000129031 0.000217902 0.000012589 11 8 -0.040236915 0.029611981 0.019983987 12 16 -0.014551311 -0.007815502 0.031231262 13 8 -0.005018146 0.002501084 0.001352927 14 6 0.039187664 -0.019479713 -0.023387960 15 1 0.001753978 -0.001130243 -0.001518633 16 1 -0.002024956 0.001013738 0.000369000 17 6 0.020791380 0.000990792 -0.022770146 18 1 -0.000896772 -0.000663825 0.000574346 19 1 0.000680324 -0.000048184 -0.001254043 ------------------------------------------------------------------- Cartesian Forces: Max 0.040236915 RMS 0.011723980 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 = 0.000016565 at pt 71 Maximum DWI gradient std dev = 0.010917197 at pt 29 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39116 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567478 -1.146607 -0.214537 2 6 0 -1.460458 -1.379546 0.574645 3 6 0 -0.546942 -0.325374 0.864066 4 6 0 -0.804519 0.965014 0.346561 5 6 0 -1.954255 1.184711 -0.460491 6 6 0 -2.821928 0.146583 -0.736645 7 1 0 -3.256361 -1.956886 -0.453662 8 1 0 -1.255012 -2.375993 0.962375 9 1 0 -2.133058 2.178159 -0.870026 10 1 0 -3.698484 0.302809 -1.361641 11 8 0 1.572322 1.231683 -0.352078 12 16 0 1.991150 -0.277620 -0.209980 13 8 0 1.758194 -1.360468 -1.133357 14 6 0 0.279232 1.939450 0.427104 15 1 0 0.174140 2.860635 -0.149943 16 1 0 0.761067 2.097928 1.397699 17 6 0 0.750107 -0.607450 1.444266 18 1 0 1.151446 0.108160 2.161134 19 1 0 0.914414 -1.620086 1.806273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379334 0.000000 3 C 2.433182 1.424624 0.000000 4 C 2.807454 2.445248 1.413951 0.000000 5 C 2.423134 2.809049 2.452619 1.421792 0.000000 6 C 1.417633 2.429435 2.821450 2.431687 1.380879 7 H 1.090089 2.148490 3.426251 3.897357 3.400759 8 H 2.149204 1.088783 2.171651 3.427025 3.897705 9 H 3.416498 3.898299 3.433732 2.171824 1.089325 10 H 2.166986 3.404157 3.909042 3.425129 2.152245 11 O 4.776308 4.107929 2.897363 2.491703 3.528556 12 S 4.640716 3.707219 2.756405 3.109605 4.215138 13 O 4.427348 3.643811 3.220990 3.763712 4.551150 14 C 4.247259 3.750203 2.450088 1.459634 2.519111 15 H 4.855783 4.601746 3.420355 2.190358 2.726761 16 H 4.919910 4.207779 2.805003 2.199873 3.414646 17 C 3.748158 2.497793 1.448632 2.468697 3.762116 18 H 4.587881 3.398861 2.180564 2.802262 4.204434 19 H 4.053570 2.686035 2.167855 3.430486 4.608077 6 7 8 9 10 6 C 0.000000 7 H 2.166425 0.000000 8 H 3.421299 2.487209 0.000000 9 H 2.149333 4.305087 4.986879 0.000000 10 H 1.087832 2.475100 4.306691 2.491824 0.000000 11 O 4.542551 5.787355 4.768326 3.859265 5.446414 12 S 4.860355 5.515043 4.039203 4.845164 5.833967 13 O 4.837986 5.095436 3.808254 5.266220 5.709111 14 C 3.766415 5.334567 4.611233 2.749304 4.658373 15 H 4.084938 5.921916 5.540938 2.511465 4.796656 16 H 4.604456 6.000732 4.926464 3.677631 5.542924 17 C 4.252573 4.634102 2.716701 4.629062 5.337758 18 H 4.917957 5.525427 3.660476 4.925525 5.997471 19 H 4.852608 4.755640 2.447442 5.556648 5.917097 11 12 13 14 15 11 O 0.000000 12 S 1.572770 0.000000 13 O 2.713705 1.442032 0.000000 14 C 1.667375 2.872619 3.938506 0.000000 15 H 2.156213 3.626813 4.614547 1.092066 0.000000 16 H 2.114294 3.121052 4.400115 1.095141 1.822471 17 C 2.699130 2.094160 2.868348 2.782633 3.860163 18 H 2.784902 2.544821 3.657689 2.668565 3.724557 19 H 3.636469 2.650821 3.069331 3.869866 4.944861 16 17 18 19 16 H 0.000000 17 C 2.705801 0.000000 18 H 2.166657 1.089528 0.000000 19 H 3.743537 1.087877 1.780153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7267653 0.8378440 0.7036841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9126990426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000020 -0.000040 -0.000098 Rot= 1.000000 0.000006 0.000012 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) = -0.394683739938E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002770226 0.002801188 -0.000551130 2 6 0.001439202 0.002023212 0.003083173 3 6 -0.001639977 -0.002929443 -0.007070199 4 6 0.001208489 -0.005874891 -0.007270548 5 6 0.003805870 0.001160860 0.004329781 6 6 -0.000691321 -0.002492401 0.002417743 7 1 0.000108503 -0.000040948 -0.000002411 8 1 -0.000066226 0.000057860 0.000036392 9 1 0.000234543 -0.000019267 0.000178525 10 1 0.000134487 0.000235536 0.000025484 11 8 -0.039760654 0.029793852 0.019505531 12 16 -0.015039767 -0.007928153 0.032854010 13 8 -0.005437342 0.003101173 0.001604096 14 6 0.038271409 -0.019737105 -0.023484648 15 1 0.001644400 -0.001083071 -0.001474383 16 1 -0.001953757 0.000969959 0.000163252 17 6 0.020508887 0.000739411 -0.023349796 18 1 -0.000783904 -0.000691092 0.000391401 19 1 0.000787382 -0.000086683 -0.001386276 ------------------------------------------------------------------- Cartesian Forces: Max 0.039760654 RMS 0.011753996 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 = 0.000017979 at pt 47 Maximum DWI gradient std dev = 0.009614996 at pt 29 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65689 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568895 -1.145207 -0.214742 2 6 0 -1.459773 -1.378588 0.576216 3 6 0 -0.547620 -0.326972 0.860354 4 6 0 -0.803742 0.962005 0.342688 5 6 0 -1.952343 1.185327 -0.458296 6 6 0 -2.822274 0.145397 -0.735359 7 1 0 -3.255787 -1.957128 -0.453631 8 1 0 -1.255547 -2.375727 0.962675 9 1 0 -2.131684 2.178116 -0.868896 10 1 0 -3.697686 0.304301 -1.361419 11 8 0 1.557365 1.242970 -0.344794 12 16 0 1.988230 -0.279116 -0.203547 13 8 0 1.756029 -1.359155 -1.132695 14 6 0 0.298311 1.929548 0.415117 15 1 0 0.183772 2.853997 -0.158696 16 1 0 0.750620 2.103775 1.399283 17 6 0 0.760523 -0.607214 1.432280 18 1 0 1.147234 0.104133 2.163193 19 1 0 0.919511 -1.620669 1.797404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382112 0.000000 3 C 2.431233 1.420793 0.000000 4 C 2.804788 2.441984 1.412458 0.000000 5 C 2.422983 2.808292 2.449313 1.418003 0.000000 6 C 1.414532 2.428821 2.818419 2.429714 1.383835 7 H 1.090002 2.149642 3.423176 3.894610 3.402060 8 H 2.150668 1.088736 2.170030 3.424758 3.896895 9 H 3.415194 3.897430 3.431477 2.170321 1.089213 10 H 2.165666 3.405114 3.906111 3.422203 2.153616 11 O 4.769311 4.101700 2.889301 2.475156 3.512016 12 S 4.638710 3.702106 2.750401 3.103846 4.211604 13 O 4.426441 3.641721 3.216278 3.757255 4.547662 14 C 4.251084 3.749743 2.450657 1.468300 2.526293 15 H 4.855301 4.599577 3.419351 2.192305 2.727124 16 H 4.917331 4.205963 2.807918 2.199107 3.405900 17 C 3.753284 2.501515 1.454947 2.469126 3.761266 18 H 4.585307 3.393146 2.180772 2.802942 4.201019 19 H 4.055092 2.685310 2.168913 3.428702 4.605360 6 7 8 9 10 6 C 0.000000 7 H 2.165159 0.000000 8 H 3.419652 2.486384 0.000000 9 H 2.150975 4.305379 4.985956 0.000000 10 H 1.087910 2.476573 4.306740 2.491209 0.000000 11 O 4.531936 5.780908 4.766227 3.841649 5.434168 12 S 4.858393 5.511622 4.034593 4.842971 5.831868 13 O 4.835536 5.092837 3.807043 5.262717 5.706348 14 C 3.774234 5.337844 4.609739 2.759593 4.665351 15 H 4.087220 5.921526 5.538874 2.514466 4.797208 16 H 4.599730 5.997960 4.927603 3.668493 5.535974 17 C 4.254588 4.637852 2.722629 4.627995 5.339592 18 H 4.915313 5.521155 3.655723 4.924050 5.994681 19 H 4.851271 4.755362 2.449032 5.554252 5.916263 11 12 13 14 15 11 O 0.000000 12 S 1.588188 0.000000 13 O 2.726043 1.443509 0.000000 14 C 1.622983 2.848994 3.916150 0.000000 15 H 2.125275 3.615864 4.601229 1.094069 0.000000 16 H 2.105618 3.127125 4.406091 1.097051 1.819738 17 C 2.686286 2.071435 2.852288 2.771899 3.852769 18 H 2.784808 2.540789 3.657146 2.666192 3.725745 19 H 3.632671 2.635475 3.058370 3.860136 4.938651 16 17 18 19 16 H 0.000000 17 C 2.711208 0.000000 18 H 2.177023 1.090776 0.000000 19 H 3.749468 1.088891 1.777808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7329012 0.8403894 0.7048117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1948082092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000024 -0.000043 -0.000129 Rot= 1.000000 0.000005 0.000007 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) = -0.455009097233E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002713102 0.002562970 -0.000195800 2 6 0.001144996 0.001644641 0.002974830 3 6 -0.000543980 -0.003456712 -0.007085623 4 6 0.002224511 -0.005272316 -0.007712246 5 6 0.003532202 0.001195823 0.004143303 6 6 -0.000652653 -0.002019375 0.002559912 7 1 0.000083816 -0.000032845 0.000014518 8 1 -0.000107280 0.000036034 0.000061129 9 1 0.000217616 0.000000668 0.000194982 10 1 0.000130194 0.000247653 0.000047757 11 8 -0.036946364 0.028272331 0.017754082 12 16 -0.015090877 -0.007690128 0.033641877 13 8 -0.005770449 0.003788878 0.001864139 14 6 0.035061597 -0.018708388 -0.022305551 15 1 0.001434413 -0.000973528 -0.001376218 16 1 -0.001795125 0.000873991 -0.000051650 17 6 0.019550838 0.000371861 -0.023228480 18 1 -0.000633247 -0.000708018 0.000181002 19 1 0.000872895 -0.000133539 -0.001481964 ------------------------------------------------------------------- Cartesian Forces: Max 0.036946364 RMS 0.011227133 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 = 0.000018569 at pt 47 Maximum DWI gradient std dev = 0.008949700 at pt 29 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92260 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570372 -1.143848 -0.214744 2 6 0 -1.459210 -1.377786 0.577824 3 6 0 -0.547710 -0.328956 0.856348 4 6 0 -0.802343 0.959102 0.338315 5 6 0 -1.950459 1.185993 -0.456076 6 6 0 -2.822621 0.144412 -0.733900 7 1 0 -3.255365 -1.957303 -0.453454 8 1 0 -1.256396 -2.375585 0.963188 9 1 0 -2.130338 2.178206 -0.867554 10 1 0 -3.696893 0.305977 -1.361002 11 8 0 1.542827 1.254215 -0.337901 12 16 0 1.985107 -0.280655 -0.196502 13 8 0 1.753560 -1.357437 -1.131872 14 6 0 0.316578 1.919756 0.403161 15 1 0 0.192448 2.847736 -0.167286 16 1 0 0.740374 2.109363 1.399384 17 6 0 0.771099 -0.607195 1.419552 18 1 0 1.143782 0.099729 2.164004 19 1 0 0.925488 -1.621610 1.787288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384765 0.000000 3 C 2.429496 1.417199 0.000000 4 C 2.802535 2.439239 1.411486 0.000000 5 C 2.422951 2.807710 2.446473 1.414463 0.000000 6 C 1.411653 2.428291 2.815704 2.427939 1.386631 7 H 1.089911 2.150709 3.420306 3.892253 3.403394 8 H 2.152030 1.088688 2.168488 3.422977 3.896263 9 H 3.414064 3.896744 3.429638 2.168849 1.089109 10 H 2.164474 3.406073 3.903478 3.419455 2.154844 11 O 4.762802 4.096121 2.881494 2.458492 3.495950 12 S 4.636574 3.696835 2.743353 3.097241 4.207982 13 O 4.425283 3.639418 3.210395 3.749726 4.543731 14 C 4.254639 3.749362 2.451342 1.476159 2.533012 15 H 4.854706 4.597630 3.418630 2.193668 2.727057 16 H 4.914248 4.203967 2.810596 2.197486 3.396458 17 C 3.758237 2.505313 1.460777 2.469429 3.760369 18 H 4.582562 3.387416 2.180569 2.803403 4.197513 19 H 4.056776 2.684965 2.169773 3.427098 4.602867 6 7 8 9 10 6 C 0.000000 7 H 2.164052 0.000000 8 H 3.418121 2.485500 0.000000 9 H 2.152543 4.305764 4.985219 0.000000 10 H 1.087985 2.478109 4.306815 2.490548 0.000000 11 O 4.521684 5.774933 4.764865 3.824453 5.422229 12 S 4.856308 5.508150 4.030007 4.840785 5.829693 13 O 4.832739 5.090130 3.806013 5.258831 5.703235 14 C 3.781445 5.340801 4.608453 2.769280 4.671670 15 H 4.088968 5.920955 5.537166 2.516740 4.797132 16 H 4.594222 5.994724 4.928704 3.658516 5.528225 17 C 4.256417 4.641482 2.728774 4.626840 5.341190 18 H 4.912454 5.516790 3.651028 4.922426 5.991690 19 H 4.850108 4.755329 2.451171 5.552014 5.915550 11 12 13 14 15 11 O 0.000000 12 S 1.603568 0.000000 13 O 2.737796 1.444988 0.000000 14 C 1.579812 2.825844 3.893744 0.000000 15 H 2.095696 3.605733 4.588134 1.096342 0.000000 16 H 2.096036 3.131836 4.410499 1.099097 1.816555 17 C 2.673771 2.047455 2.835111 2.761362 3.845704 18 H 2.784170 2.534662 3.654855 2.664082 3.727129 19 H 3.628760 2.618467 3.045814 3.850695 4.932824 16 17 18 19 16 H 0.000000 17 C 2.716807 0.000000 18 H 2.187695 1.092175 0.000000 19 H 3.755648 1.090001 1.775549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7393217 0.8430362 0.7059355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4924708430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000028 -0.000047 -0.000162 Rot= 1.000000 0.000003 0.000000 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510686609933E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002564482 0.002254041 0.000231472 2 6 0.000811538 0.001186030 0.002753723 3 6 0.000615408 -0.003807531 -0.007054805 4 6 0.003128908 -0.004720767 -0.007921251 5 6 0.003159574 0.001158200 0.003785276 6 6 -0.000595207 -0.001429689 0.002662351 7 1 0.000046996 -0.000016195 0.000040372 8 1 -0.000147908 0.000014850 0.000093178 9 1 0.000191483 0.000022549 0.000214883 10 1 0.000114907 0.000253484 0.000080300 11 8 -0.031771210 0.025081517 0.014707682 12 16 -0.014600610 -0.007177899 0.033556716 13 8 -0.006029627 0.004524990 0.002108953 14 6 0.029611476 -0.016272291 -0.019837435 15 1 0.001135516 -0.000807038 -0.001232076 16 1 -0.001565478 0.000745259 -0.000224218 17 6 0.017999970 -0.000098861 -0.022403879 18 1 -0.000465439 -0.000721140 -0.000031306 19 1 0.000924185 -0.000189509 -0.001529938 ------------------------------------------------------------------- Cartesian Forces: Max 0.033556716 RMS 0.010169257 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 = 0.000018727 at pt 47 Maximum DWI gradient std dev = 0.009141393 at pt 39 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18828 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571952 -1.142497 -0.214456 2 6 0 -1.458782 -1.377177 0.579495 3 6 0 -0.547072 -0.331409 0.851768 4 6 0 -0.800209 0.956118 0.333237 5 6 0 -1.948565 1.186706 -0.453809 6 6 0 -2.822984 0.143680 -0.732168 7 1 0 -3.255209 -1.957337 -0.453006 8 1 0 -1.257674 -2.375578 0.964049 9 1 0 -2.129022 2.178480 -0.865845 10 1 0 -3.696154 0.307928 -1.360232 11 8 0 1.529118 1.265258 -0.331720 12 16 0 1.981704 -0.282277 -0.188518 13 8 0 1.750608 -1.355112 -1.130819 14 6 0 0.333478 1.910463 0.391389 15 1 0 0.199794 2.842026 -0.175842 16 1 0 0.730211 2.114803 1.398103 17 6 0 0.782108 -0.607521 1.405647 18 1 0 1.141189 0.094692 2.163451 19 1 0 0.932594 -1.623103 1.775432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387292 0.000000 3 C 2.427928 1.413851 0.000000 4 C 2.800576 2.436929 1.410914 0.000000 5 C 2.423033 2.807329 2.444051 1.411146 0.000000 6 C 1.409005 2.427861 2.813243 2.426265 1.389243 7 H 1.089821 2.151696 3.417613 3.890170 3.404750 8 H 2.153297 1.088638 2.167069 3.421607 3.895834 9 H 3.413120 3.896270 3.428163 2.167420 1.089015 10 H 2.163416 3.407045 3.901078 3.416795 2.155904 11 O 4.757080 4.091493 2.874118 2.442028 3.480712 12 S 4.634267 3.691286 2.734834 3.089480 4.204201 13 O 4.423737 3.636735 3.202803 3.740576 4.539059 14 C 4.257832 3.749154 2.452205 1.483038 2.538878 15 H 4.853915 4.595985 3.418257 2.194497 2.726315 16 H 4.910665 4.201872 2.813164 2.195149 3.386264 17 C 3.763064 2.509280 1.466199 2.469566 3.759442 18 H 4.579573 3.381591 2.179977 2.803705 4.193939 19 H 4.058630 2.685037 2.170493 3.425626 4.600611 6 7 8 9 10 6 C 0.000000 7 H 2.163105 0.000000 8 H 3.416724 2.484575 0.000000 9 H 2.154034 4.306241 4.984697 0.000000 10 H 1.088057 2.479701 4.306933 2.489837 0.000000 11 O 4.512105 5.769715 4.764548 3.808051 5.410896 12 S 4.854072 5.504638 4.025406 4.838612 5.827463 13 O 4.829393 5.087269 3.805205 5.254332 5.699609 14 C 3.787764 5.343365 4.607587 2.777837 4.676989 15 H 4.089958 5.920114 5.535969 2.517892 4.796128 16 H 4.587872 5.991035 4.929870 3.647565 5.519594 17 C 4.258080 4.645053 2.735279 4.625598 5.342562 18 H 4.909345 5.512257 3.646278 4.920680 5.988464 19 H 4.849118 4.755559 2.453943 5.549944 5.914946 11 12 13 14 15 11 O 0.000000 12 S 1.618704 0.000000 13 O 2.748445 1.446482 0.000000 14 C 1.539069 2.803757 3.871609 0.000000 15 H 2.068236 3.596753 4.575256 1.098832 0.000000 16 H 2.086209 3.135218 4.413271 1.101192 1.813145 17 C 2.661535 2.021429 2.816121 2.751406 3.839215 18 H 2.783270 2.525932 3.650416 2.662635 3.729123 19 H 3.624715 2.599143 3.031049 3.841954 4.927661 16 17 18 19 16 H 0.000000 17 C 2.722829 0.000000 18 H 2.198980 1.093759 0.000000 19 H 3.762351 1.091235 1.773384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461697 0.8458254 0.7070517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8066972911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000026 -0.000050 -0.000197 Rot= 1.000000 -0.000002 -0.000009 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) = -0.559039247085E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002340350 0.001905343 0.000713161 2 6 0.000473644 0.000677803 0.002421707 3 6 0.001747091 -0.003979854 -0.007001411 4 6 0.003779016 -0.004264025 -0.007859088 5 6 0.002693123 0.001036722 0.003262180 6 6 -0.000536623 -0.000776911 0.002719298 7 1 -0.000002827 0.000009549 0.000077679 8 1 -0.000184180 -0.000003221 0.000131226 9 1 0.000155900 0.000044757 0.000237873 10 1 0.000086134 0.000251127 0.000123738 11 8 -0.024446248 0.020411999 0.010498332 12 16 -0.013402593 -0.006453832 0.032482181 13 8 -0.006223407 0.005258727 0.002303442 14 6 0.022217169 -0.012463497 -0.016192203 15 1 0.000770235 -0.000597732 -0.001049141 16 1 -0.001283480 0.000598671 -0.000330201 17 6 0.015875050 -0.000659405 -0.020801888 18 1 -0.000303277 -0.000739126 -0.000221832 19 1 0.000925623 -0.000257095 -0.001515054 ------------------------------------------------------------------- Cartesian Forces: Max 0.032482181 RMS 0.008668055 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 = 0.000018239 at pt 35 Maximum DWI gradient std dev = 0.010449058 at pt 59 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.45383 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573705 -1.141111 -0.213705 2 6 0 -1.458515 -1.376838 0.581248 3 6 0 -0.545446 -0.334498 0.846153 4 6 0 -0.797177 0.952801 0.327147 5 6 0 -1.946640 1.187454 -0.451495 6 6 0 -2.823398 0.143290 -0.730005 7 1 0 -3.255550 -1.957087 -0.452014 8 1 0 -1.259574 -2.375733 0.965493 9 1 0 -2.127774 2.179023 -0.863512 10 1 0 -3.695598 0.310290 -1.358812 11 8 0 1.517053 1.275776 -0.326847 12 16 0 1.977974 -0.284031 -0.179122 13 8 0 1.746858 -1.351838 -1.129433 14 6 0 0.347953 1.902403 0.380130 15 1 0 0.205125 2.837194 -0.184504 16 1 0 0.719965 2.120304 1.395483 17 6 0 0.793837 -0.608439 1.390035 18 1 0 1.139605 0.088558 2.161373 19 1 0 0.941135 -1.625531 1.761083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389664 0.000000 3 C 2.426470 1.410794 0.000000 4 C 2.798757 2.434985 1.410629 0.000000 5 C 2.423215 2.807208 2.442042 1.408052 0.000000 6 C 1.406627 2.427567 2.810982 2.424552 1.391600 7 H 1.089734 2.152593 3.415069 3.888206 3.406081 8 H 2.154469 1.088583 2.165839 3.420590 3.895666 9 H 3.412389 3.896073 3.427026 2.166051 1.088934 10 H 2.162517 3.408045 3.898856 3.414106 2.156732 11 O 4.752731 4.088399 2.867546 2.426455 3.467060 12 S 4.631800 3.685356 2.724223 3.080183 4.200244 13 O 4.421564 3.633383 3.192582 3.728955 4.533159 14 C 4.260481 3.749292 2.453378 1.488581 2.543208 15 H 4.852799 4.594795 3.418369 2.194843 2.724521 16 H 4.906585 4.199851 2.815862 2.192287 3.375251 17 C 3.767766 2.513496 1.471234 2.469519 3.758547 18 H 4.576216 3.375560 2.179031 2.804001 4.190412 19 H 4.060609 2.685550 2.171125 3.424280 4.598655 6 7 8 9 10 6 C 0.000000 7 H 2.162318 0.000000 8 H 3.415514 2.483649 0.000000 9 H 2.155441 4.306811 4.984459 0.000000 10 H 1.088126 2.481315 4.307125 2.489087 0.000000 11 O 4.503841 5.765832 4.765850 3.793235 5.400819 12 S 4.851727 5.501215 4.020831 4.836548 5.825316 13 O 4.825163 5.084222 3.804696 5.248855 5.695227 14 C 3.792670 5.345406 4.607520 2.784311 4.680709 15 H 4.089822 5.918866 5.535562 2.517272 4.793733 16 H 4.580579 5.986909 4.931310 3.635399 5.509944 17 C 4.259584 4.648606 2.742273 4.624309 5.343711 18 H 4.905961 5.507435 3.641280 4.918916 5.984985 19 H 4.848294 4.756038 2.457415 5.548093 5.914426 11 12 13 14 15 11 O 0.000000 12 S 1.633178 0.000000 13 O 2.757048 1.448004 0.000000 14 C 1.503088 2.783923 3.850429 0.000000 15 H 2.044369 3.589579 4.562655 1.101384 0.000000 16 H 2.077257 3.137323 4.414236 1.103093 1.809794 17 C 2.649716 1.992404 2.794389 2.742817 3.833816 18 H 2.782659 2.513882 3.643199 2.662625 3.732478 19 H 3.620596 2.576636 3.013168 3.834737 4.923712 16 17 18 19 16 H 0.000000 17 C 2.729748 0.000000 18 H 2.211487 1.095592 0.000000 19 H 3.770127 1.092634 1.771362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535991 0.8487890 0.7081338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1344428747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.000014 -0.000052 -0.000233 Rot= 1.000000 -0.000009 -0.000022 0.000003 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) = -0.598213813471E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002064218 0.001546196 0.001225874 2 6 0.000174172 0.000155373 0.001972056 3 6 0.002738398 -0.003983436 -0.006914651 4 6 0.004034560 -0.003892783 -0.007471693 5 6 0.002128926 0.000821671 0.002579734 6 6 -0.000507164 -0.000131056 0.002715596 7 1 -0.000066908 0.000043624 0.000129973 8 1 -0.000210225 -0.000015582 0.000170994 9 1 0.000109448 0.000064764 0.000260261 10 1 0.000039462 0.000236481 0.000177431 11 8 -0.015782619 0.014821394 0.005638887 12 16 -0.011261377 -0.005543299 0.030184278 13 8 -0.006348220 0.005914807 0.002392045 14 6 0.013778914 -0.007710120 -0.011855735 15 1 0.000383158 -0.000378462 -0.000838463 16 1 -0.000957428 0.000454549 -0.000336244 17 6 0.013135056 -0.001286709 -0.018251656 18 1 -0.000178544 -0.000776067 -0.000366440 19 1 0.000854607 -0.000341345 -0.001412248 ------------------------------------------------------------------- Cartesian Forces: Max 0.030184278 RMS 0.006937733 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 = 0.000016390 at pt 35 Maximum DWI gradient std dev = 0.012422855 at pt 30 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 3.71903 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575727 -1.139650 -0.212197 2 6 0 -1.458441 -1.376932 0.583021 3 6 0 -0.542457 -0.338449 0.838885 4 6 0 -0.793111 0.948891 0.319742 5 6 0 -1.944740 1.188176 -0.449239 6 6 0 -2.823963 0.143379 -0.727205 7 1 0 -3.256877 -1.956282 -0.449899 8 1 0 -1.262359 -2.376095 0.967870 9 1 0 -2.126745 2.179956 -0.860193 10 1 0 -3.695565 0.313196 -1.356193 11 8 0 1.508106 1.285120 -0.324234 12 16 0 1.974098 -0.285924 -0.167889 13 8 0 1.741850 -1.347122 -1.127612 14 6 0 0.358247 1.896801 0.369982 15 1 0 0.207364 2.833780 -0.193369 16 1 0 0.709528 2.126228 1.391683 17 6 0 0.806184 -0.610413 1.372602 18 1 0 1.139160 0.080569 2.157783 19 1 0 0.951083 -1.629583 1.743608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391762 0.000000 3 C 2.425054 1.408169 0.000000 4 C 2.796907 2.433399 1.410525 0.000000 5 C 2.423450 2.807459 2.440542 1.405290 0.000000 6 C 1.404642 2.427486 2.808927 2.422666 1.393520 7 H 1.089658 2.153356 3.412686 3.886196 3.407245 8 H 2.155525 1.088524 2.164924 3.419912 3.895878 9 H 3.411930 3.896273 3.426251 2.164797 1.088869 10 H 2.161834 3.409077 3.896806 3.411320 2.157207 11 O 4.750764 4.087791 2.862452 2.413163 3.456468 12 S 4.629440 3.679196 2.710978 3.069201 4.196358 13 O 4.418428 3.628914 3.178458 3.713830 4.525359 14 C 4.262297 3.750076 2.455093 1.492207 2.545000 15 H 4.851196 4.594321 3.419184 2.194776 2.721220 16 H 4.902172 4.198351 2.819163 2.189316 3.363641 17 C 3.772136 2.517840 1.475687 2.469350 3.757874 18 H 4.572322 3.369230 2.177821 2.804648 4.187338 19 H 4.062462 2.686373 2.171684 3.423176 4.597188 6 7 8 9 10 6 C 0.000000 7 H 2.161687 0.000000 8 H 3.414621 2.482824 0.000000 9 H 2.156720 4.307436 4.984634 0.000000 10 H 1.088188 2.482810 4.307441 2.488374 0.000000 11 O 4.498087 5.764334 4.769644 3.781551 5.393308 12 S 4.849590 5.498429 4.016642 4.834952 5.823752 13 O 4.819603 5.081106 3.804616 5.241929 5.689849 14 C 3.795362 5.346735 4.608847 2.787237 4.681973 15 H 4.088054 5.917049 5.536367 2.514002 4.789401 16 H 4.572411 5.982531 4.933443 3.621917 5.499341 17 C 4.260912 4.652025 2.749602 4.623160 5.344635 18 H 4.902392 5.502173 3.635709 4.917493 5.981363 19 H 4.847606 4.756588 2.461377 5.546656 5.913924 11 12 13 14 15 11 O 0.000000 12 S 1.646139 0.000000 13 O 2.762019 1.449534 0.000000 14 C 1.475895 2.768496 3.831473 0.000000 15 H 2.026673 3.585325 4.550538 1.103657 0.000000 16 H 2.071126 3.138452 4.413241 1.104495 1.806984 17 C 2.639127 1.960211 2.769347 2.737155 3.830577 18 H 2.783428 2.498037 3.632541 2.665475 3.738493 19 H 3.616868 2.550646 2.991488 3.830625 4.922053 16 17 18 19 16 H 0.000000 17 C 2.738413 0.000000 18 H 2.226255 1.097651 0.000000 19 H 3.779988 1.094234 1.769614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616018 0.8518645 0.7090968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4590024011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000023 -0.000055 -0.000256 Rot= 1.000000 -0.000021 -0.000040 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628056489631E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001786360 0.001212082 0.001717599 2 6 -0.000029902 -0.000317368 0.001404268 3 6 0.003383803 -0.003822292 -0.006733064 4 6 0.003798824 -0.003552359 -0.006731195 5 6 0.001490729 0.000518686 0.001785111 6 6 -0.000553290 0.000397428 0.002633004 7 1 -0.000143676 0.000080310 0.000198644 8 1 -0.000216313 -0.000019089 0.000199981 9 1 0.000052440 0.000076704 0.000271047 10 1 -0.000029232 0.000203999 0.000235830 11 8 -0.007757359 0.009561042 0.001371539 12 16 -0.007992570 -0.004425031 0.026398108 13 8 -0.006371766 0.006376667 0.002291396 14 6 0.006343062 -0.003181009 -0.007934429 15 1 0.000064023 -0.000217606 -0.000624256 16 1 -0.000603380 0.000320279 -0.000279739 17 6 0.009800412 -0.001939596 -0.014590684 18 1 -0.000134604 -0.000833105 -0.000418934 19 1 0.000685157 -0.000439741 -0.001194228 ------------------------------------------------------------------- Cartesian Forces: Max 0.026398108 RMS 0.005326400 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 = 0.000012655 at pt 35 Maximum DWI gradient std dev = 0.016334974 at pt 30 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98357 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578130 -1.138123 -0.209583 2 6 0 -1.458542 -1.377672 0.584533 3 6 0 -0.537932 -0.343357 0.829571 4 6 0 -0.788138 0.944319 0.311049 5 6 0 -1.943070 1.188727 -0.447323 6 6 0 -2.824900 0.144025 -0.723632 7 1 0 -3.259935 -1.954584 -0.445739 8 1 0 -1.266061 -2.376714 0.971321 9 1 0 -2.126265 2.181287 -0.855748 10 1 0 -3.696721 0.316519 -1.351672 11 8 0 1.503500 1.292650 -0.324449 12 16 0 1.970864 -0.287748 -0.155163 13 8 0 1.735175 -1.340515 -1.125437 14 6 0 0.363283 1.894549 0.361210 15 1 0 0.206069 2.832071 -0.202479 16 1 0 0.699814 2.132351 1.386534 17 6 0 0.817796 -0.614061 1.354989 18 1 0 1.139308 0.069897 2.153758 19 1 0 0.960743 -1.636068 1.724335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.423614 1.406191 0.000000 4 C 2.794940 2.432257 1.410524 0.000000 5 C 2.423644 2.808184 2.439703 1.403115 0.000000 6 C 1.403226 2.427713 2.807170 2.420626 1.394766 7 H 1.089603 2.153904 3.410538 3.884088 3.408011 8 H 2.156425 1.088457 2.164441 3.419594 3.896570 9 H 3.411773 3.896980 3.425920 2.163814 1.088828 10 H 2.161387 3.410076 3.895023 3.408610 2.157286 11 O 4.752005 4.090300 2.859322 2.403497 3.450325 12 S 4.628115 3.673678 2.695709 3.057358 4.193354 13 O 4.414108 3.622872 3.159651 3.694735 4.515129 14 C 4.263193 3.751846 2.457594 1.493728 2.543851 15 H 4.849150 4.594807 3.420820 2.194486 2.716492 16 H 4.897806 4.197852 2.823358 2.186799 3.352356 17 C 3.775558 2.521590 1.478967 2.469288 3.757759 18 H 4.567717 3.362551 2.176553 2.806286 4.185506 19 H 4.063448 2.686793 2.172033 3.422624 4.596487 6 7 8 9 10 6 C 0.000000 7 H 2.161166 0.000000 8 H 3.414230 2.482294 0.000000 9 H 2.157773 4.307986 4.985329 0.000000 10 H 1.088237 2.483829 4.307889 2.487897 0.000000 11 O 4.495968 5.766242 4.776370 3.774540 5.389834 12 S 4.848602 5.497639 4.013779 4.834607 5.823941 13 O 4.812441 5.078404 3.804933 5.233216 5.683523 14 C 3.795488 5.347401 4.612015 2.785868 4.680574 15 H 4.084601 5.914763 5.538629 2.508000 4.783347 16 H 4.563973 5.978283 4.936469 3.607900 5.488582 17 C 4.261994 4.654837 2.756194 4.622643 5.345358 18 H 4.898961 5.496294 3.629031 4.917221 5.977963 19 H 4.846892 4.756552 2.464598 5.546048 5.913238 11 12 13 14 15 11 O 0.000000 12 S 1.656727 0.000000 13 O 2.762030 1.450965 0.000000 14 C 1.460310 2.759235 3.815474 0.000000 15 H 2.016934 3.584691 4.538776 1.105174 0.000000 16 H 2.068446 3.138355 4.409395 1.105030 1.805091 17 C 2.631776 1.927850 2.742596 2.736293 3.830893 18 H 2.787341 2.480022 3.619039 2.672975 3.748652 19 H 3.615174 2.524049 2.967878 3.831490 4.924064 16 17 18 19 16 H 0.000000 17 C 2.749126 0.000000 18 H 2.243993 1.099637 0.000000 19 H 3.792515 1.096060 1.768221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697449 0.8547645 0.7097975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7477694145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000098 -0.000073 -0.000232 Rot= 1.000000 -0.000031 -0.000059 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) = -0.650287672169E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001596517 0.000937582 0.002086060 2 6 -0.000106222 -0.000643082 0.000761898 3 6 0.003357983 -0.003466538 -0.006352459 4 6 0.003148009 -0.003177974 -0.005767521 5 6 0.000900641 0.000177680 0.001022311 6 6 -0.000711777 0.000673155 0.002486916 7 1 -0.000220192 0.000107015 0.000274991 8 1 -0.000196440 -0.000015932 0.000196342 9 1 -0.000001944 0.000070915 0.000256802 10 1 -0.000111434 0.000160383 0.000287580 11 8 -0.002579174 0.005960086 -0.000993606 12 16 -0.003963258 -0.003101754 0.021377816 13 8 -0.006217299 0.006537964 0.001936983 14 6 0.002119133 -0.000413368 -0.005633510 15 1 -0.000108720 -0.000147252 -0.000463996 16 1 -0.000289192 0.000253553 -0.000133691 17 6 0.006335393 -0.002558541 -0.010095590 18 1 -0.000200588 -0.000862273 -0.000328822 19 1 0.000441600 -0.000491619 -0.000918504 ------------------------------------------------------------------- Cartesian Forces: Max 0.021377816 RMS 0.004046624 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 = 0.000007725 at pt 70 Maximum DWI gradient std dev = 0.029283240 at pt 59 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26419 NET REACTION COORDINATE UP TO THIS POINT = 4.24776 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581186 -1.136553 -0.205646 2 6 0 -1.458720 -1.379171 0.585342 3 6 0 -0.532374 -0.349130 0.818421 4 6 0 -0.782630 0.939185 0.301287 5 6 0 -1.941769 1.188925 -0.446014 6 6 0 -2.826586 0.145083 -0.719190 7 1 0 -3.265474 -1.951842 -0.438548 8 1 0 -1.270335 -2.377672 0.975322 9 1 0 -2.126565 2.182763 -0.850531 10 1 0 -3.699871 0.320020 -1.344595 11 8 0 1.502426 1.298845 -0.326625 12 16 0 1.969512 -0.289119 -0.142072 13 8 0 1.726681 -1.331748 -1.123274 14 6 0 0.365118 1.894553 0.352527 15 1 0 0.202697 2.831141 -0.212684 16 1 0 0.691130 2.138853 1.380547 17 6 0 0.826543 -0.619857 1.340289 18 1 0 1.137897 0.055937 2.152012 19 1 0 0.967494 -1.645517 1.705777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394436 0.000000 3 C 2.422060 1.404787 0.000000 4 C 2.792932 2.431575 1.410606 0.000000 5 C 2.423733 2.809297 2.439427 1.401582 0.000000 6 C 1.402335 2.428212 2.805692 2.418621 1.395397 7 H 1.089583 2.154220 3.408591 3.881998 3.408324 8 H 2.157172 1.088383 2.164298 3.419607 3.897645 9 H 3.411805 3.898091 3.425978 2.163176 1.088805 10 H 2.161080 3.410962 3.893512 3.406257 2.157166 11 O 4.756226 4.095344 2.857860 2.396897 3.448016 12 S 4.629367 3.670166 2.680594 3.046242 4.192269 13 O 4.408838 3.615023 3.136725 3.671941 4.502221 14 C 4.263786 3.754711 2.461029 1.494216 2.541123 15 H 4.846921 4.596071 3.423102 2.194204 2.711097 16 H 4.894112 4.198892 2.828958 2.185400 3.342281 17 C 3.777500 2.523674 1.480640 2.469731 3.758473 18 H 4.562035 3.355058 2.175397 2.809579 4.185421 19 H 4.062721 2.685671 2.172009 3.422895 4.596529 6 7 8 9 10 6 C 0.000000 7 H 2.160667 0.000000 8 H 3.414321 2.482124 0.000000 9 H 2.158568 4.308341 4.986425 0.000000 10 H 1.088283 2.484146 4.308387 2.487810 0.000000 11 O 4.497291 5.771687 4.785399 3.771653 5.390571 12 S 4.850171 5.500694 4.013382 4.836317 5.827436 13 O 4.803807 5.076906 3.805281 5.222421 5.676688 14 C 3.794232 5.348061 4.616761 2.781887 4.677981 15 H 4.080197 5.912373 5.541923 2.500540 4.776712 16 H 4.556132 5.974747 4.940703 3.594307 5.478634 17 C 4.262856 4.656506 2.760437 4.623334 5.346063 18 H 4.895802 5.489250 3.620308 4.918879 5.974948 19 H 4.845798 4.754996 2.465257 5.546497 5.912055 11 12 13 14 15 11 O 0.000000 12 S 1.665491 0.000000 13 O 2.757709 1.452171 0.000000 14 C 1.452441 2.754475 3.800113 0.000000 15 H 2.012513 3.586453 4.525632 1.105911 0.000000 16 H 2.068393 3.138101 4.403016 1.105799 1.804498 17 C 2.629988 1.900831 2.717752 2.740592 3.835400 18 H 2.796667 2.464442 3.605529 2.686233 3.764060 19 H 3.617468 2.501680 2.945903 3.837478 4.930098 16 17 18 19 16 H 0.000000 17 C 2.762324 0.000000 18 H 2.265678 1.101151 0.000000 19 H 3.808360 1.097919 1.767232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775164 0.8570986 0.7101317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9767846956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000220 -0.000119 -0.000151 Rot= 1.000000 -0.000031 -0.000073 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) = -0.667113757392E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001562225 0.000709837 0.002244834 2 6 -0.000162903 -0.000805362 0.000132875 3 6 0.002576333 -0.002881953 -0.005684289 4 6 0.002440281 -0.002741953 -0.004832098 5 6 0.000491146 -0.000131888 0.000433435 6 6 -0.000966086 0.000689456 0.002337819 7 1 -0.000274453 0.000116949 0.000336401 8 1 -0.000155369 -0.000014435 0.000144930 9 1 -0.000031884 0.000042726 0.000208033 10 1 -0.000180877 0.000123045 0.000326236 11 8 0.000200349 0.003713117 -0.001723100 12 16 -0.000311472 -0.001668686 0.016290332 13 8 -0.005801925 0.006425188 0.001374140 14 6 0.000516611 0.000610707 -0.004248356 15 1 -0.000157730 -0.000106998 -0.000385030 16 1 -0.000144278 0.000151269 -0.000310801 17 6 0.003654683 -0.002965243 -0.005811263 18 1 -0.000332481 -0.000817977 -0.000157238 19 1 0.000202280 -0.000447798 -0.000676859 ------------------------------------------------------------------- Cartesian Forces: Max 0.016290332 RMS 0.003074643 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 = 0.000003427 at pt 71 Maximum DWI gradient std dev = 0.031189157 at pt 59 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 4.51213 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585253 -1.135055 -0.200499 2 6 0 -1.459041 -1.381300 0.585065 3 6 0 -0.526885 -0.355283 0.806403 4 6 0 -0.777108 0.933721 0.290912 5 6 0 -1.940913 1.188557 -0.445479 6 6 0 -2.829413 0.146302 -0.713862 7 1 0 -3.273858 -1.948273 -0.427995 8 1 0 -1.274569 -2.379030 0.978673 9 1 0 -2.127429 2.183864 -0.845521 10 1 0 -3.705566 0.323663 -1.334654 11 8 0 1.504214 1.303965 -0.329619 12 16 0 1.970608 -0.289748 -0.129508 13 8 0 1.716803 -1.320905 -1.121588 14 6 0 0.365692 1.895315 0.343201 15 1 0 0.198452 2.829989 -0.224490 16 1 0 0.685723 2.144387 1.370887 17 6 0 0.831772 -0.627444 1.330083 18 1 0 1.132891 0.039518 2.154743 19 1 0 0.970903 -1.657443 1.688431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395027 0.000000 3 C 2.420490 1.403787 0.000000 4 C 2.791185 2.431231 1.410629 0.000000 5 C 2.423708 2.810407 2.439288 1.400591 0.000000 6 C 1.401796 2.428723 2.804358 2.416931 1.395621 7 H 1.089612 2.154369 3.406936 3.880268 3.408335 8 H 2.157733 1.088311 2.164314 3.419766 3.898704 9 H 3.411873 3.899194 3.426056 2.162800 1.088787 10 H 2.160848 3.411611 3.892185 3.404483 2.157006 11 O 4.763322 4.102217 2.858149 2.393025 3.449007 12 S 4.634162 3.669413 2.667901 3.037033 4.193473 13 O 4.403480 3.605870 3.111866 3.646654 4.487026 14 C 4.264602 3.758239 2.465044 1.494453 2.538100 15 H 4.844705 4.597567 3.425612 2.193898 2.705553 16 H 4.891143 4.200953 2.835033 2.184475 3.333469 17 C 3.778414 2.524119 1.481304 2.470952 3.760088 18 H 4.555369 3.346750 2.174569 2.814527 4.186851 19 H 4.060442 2.682965 2.171857 3.423848 4.596951 6 7 8 9 10 6 C 0.000000 7 H 2.160207 0.000000 8 H 3.414603 2.482222 0.000000 9 H 2.159114 4.308501 4.987489 0.000000 10 H 1.088340 2.483967 4.308802 2.487994 0.000000 11 O 4.502016 5.780718 4.795593 3.772163 5.395637 12 S 4.855081 5.508559 4.015511 4.839973 5.835032 13 O 4.794477 5.077535 3.805131 5.209389 5.670280 14 C 3.792773 5.349228 4.622153 2.777044 4.675514 15 H 4.075491 5.910172 5.545382 2.492565 4.770271 16 H 4.549143 5.971945 4.945490 3.581599 5.469772 17 C 4.263879 4.657427 2.761922 4.625319 5.347229 18 H 4.892868 5.480994 3.609485 4.922346 5.972211 19 H 4.844266 4.752035 2.463044 5.547631 5.910430 11 12 13 14 15 11 O 0.000000 12 S 1.672569 0.000000 13 O 2.749973 1.453246 0.000000 14 C 1.448660 2.752037 3.783541 0.000000 15 H 2.011174 3.589195 4.510000 1.106281 0.000000 16 H 2.065904 3.134825 4.391333 1.104805 1.803528 17 C 2.633843 1.881858 2.697194 2.748723 3.843388 18 H 2.812252 2.455196 3.595282 2.704489 3.784264 19 H 3.623105 2.484935 2.926744 3.846819 4.938927 16 17 18 19 16 H 0.000000 17 C 2.775976 0.000000 18 H 2.290166 1.102532 0.000000 19 H 3.825712 1.099395 1.767305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849419 0.8585357 0.7100307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1422217556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000327 -0.000191 -0.000096 Rot= 1.000000 -0.000019 -0.000089 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) = -0.680250205727E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001670780 0.000497017 0.002216019 2 6 -0.000285224 -0.000859754 -0.000360601 3 6 0.001595060 -0.002299646 -0.004732520 4 6 0.001881424 -0.002243871 -0.004049207 5 6 0.000256562 -0.000359880 0.000030779 6 6 -0.001268978 0.000581380 0.002215265 7 1 -0.000284452 0.000117531 0.000357710 8 1 -0.000102696 -0.000021711 0.000059194 9 1 -0.000037757 0.000003734 0.000128272 10 1 -0.000215748 0.000095213 0.000346084 11 8 0.001641811 0.002147532 -0.001768920 12 16 0.002130124 -0.000406434 0.012087789 13 8 -0.005127064 0.006185597 0.000804863 14 6 0.000161146 0.000409366 -0.004016091 15 1 -0.000127723 -0.000108321 -0.000374764 16 1 -0.000103832 0.000326316 0.000285334 17 6 0.002027762 -0.002826574 -0.002590701 18 1 -0.000473099 -0.000878393 -0.000209392 19 1 0.000003464 -0.000359101 -0.000429113 ------------------------------------------------------------------- Cartesian Forces: Max 0.012087789 RMS 0.002423885 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 = 0.000001863 at pt 34 Maximum DWI gradient std dev = 0.052606648 at pt 59 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26441 NET REACTION COORDINATE UP TO THIS POINT = 4.77654 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590601 -1.133754 -0.194525 2 6 0 -1.459745 -1.383859 0.583806 3 6 0 -0.522512 -0.361489 0.794964 4 6 0 -0.771838 0.928109 0.280070 5 6 0 -1.940182 1.187485 -0.445988 6 6 0 -2.833610 0.147453 -0.707630 7 1 0 -3.284317 -1.944497 -0.415367 8 1 0 -1.278182 -2.381045 0.979922 9 1 0 -2.128149 2.183992 -0.842260 10 1 0 -3.713728 0.327537 -1.322120 11 8 0 1.508426 1.308356 -0.332902 12 16 0 1.973962 -0.289764 -0.118207 13 8 0 1.706490 -1.308445 -1.120768 14 6 0 0.366509 1.895623 0.333268 15 1 0 0.195703 2.827058 -0.239210 16 1 0 0.673454 2.154851 1.368975 17 6 0 0.833765 -0.635763 1.324632 18 1 0 1.125927 0.021509 2.158514 19 1 0 0.970142 -1.670183 1.675052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395416 0.000000 3 C 2.419189 1.402938 0.000000 4 C 2.790057 2.431187 1.410795 0.000000 5 C 2.423721 2.811246 2.439071 1.399809 0.000000 6 C 1.401364 2.429039 2.803210 2.415757 1.395828 7 H 1.089642 2.154466 3.405640 3.879182 3.408364 8 H 2.158125 1.088234 2.164222 3.420041 3.899470 9 H 3.411870 3.899999 3.426083 2.162510 1.088756 10 H 2.160615 3.412019 3.891100 3.403295 2.156984 11 O 4.773371 4.110769 2.860974 2.391636 3.452578 12 S 4.642562 3.671541 2.659212 3.030059 4.196455 13 O 4.399254 3.596708 3.087913 3.620308 4.470259 14 C 4.266167 3.762044 2.469428 1.494907 2.535650 15 H 4.842883 4.598879 3.428145 2.193580 2.700549 16 H 4.890143 4.205888 2.844606 2.186201 3.325805 17 C 3.779169 2.523621 1.481642 2.472805 3.762195 18 H 4.547967 3.337734 2.173317 2.819927 4.188551 19 H 4.057334 2.679020 2.171463 3.425141 4.597288 6 7 8 9 10 6 C 0.000000 7 H 2.159817 0.000000 8 H 3.414746 2.482334 0.000000 9 H 2.159465 4.308524 4.988222 0.000000 10 H 1.088410 2.483694 4.309026 2.488121 0.000000 11 O 4.510144 5.792948 4.806285 3.775032 5.404762 12 S 4.863264 5.520503 4.019426 4.844692 5.846391 13 O 4.785691 5.080385 3.804161 5.194145 5.665311 14 C 3.792140 5.351215 4.627425 2.772786 4.674135 15 H 4.071417 5.908410 5.548239 2.485457 4.764866 16 H 4.543284 5.970970 4.953241 3.569228 5.461541 17 C 4.265344 4.658217 2.761368 4.628107 5.349106 18 H 4.889640 5.471773 3.597372 4.926459 5.969148 19 H 4.842469 4.748212 2.458351 5.548958 5.908685 11 12 13 14 15 11 O 0.000000 12 S 1.678335 0.000000 13 O 2.740002 1.454091 0.000000 14 C 1.446595 2.750210 3.765079 0.000000 15 H 2.009595 3.590463 4.490212 1.106560 0.000000 16 H 2.076081 3.143115 4.388667 1.110902 1.807309 17 C 2.642383 1.871243 2.682188 2.758450 3.852772 18 H 2.830095 2.449390 3.586018 2.724068 3.805982 19 H 3.632262 2.475679 2.913704 3.857425 4.948669 16 17 18 19 16 H 0.000000 17 C 2.795566 0.000000 18 H 2.319322 1.101237 0.000000 19 H 3.848713 1.100644 1.766303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7916512 0.8588714 0.7094709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2178877169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000505 -0.000196 0.000013 Rot= 1.000000 -0.000010 -0.000076 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690808507569E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001798016 0.000334059 0.002069105 2 6 -0.000466765 -0.000863824 -0.000685019 3 6 0.000862541 -0.001666311 -0.003782781 4 6 0.001735868 -0.001826641 -0.003374026 5 6 0.000043389 -0.000546185 -0.000244350 6 6 -0.001500559 0.000477179 0.002110242 7 1 -0.000275639 0.000116170 0.000354685 8 1 -0.000067763 -0.000041883 -0.000007033 9 1 -0.000021666 -0.000029293 0.000029278 10 1 -0.000214744 0.000078881 0.000356884 11 8 0.002028720 0.001288680 -0.000399652 12 16 0.003110909 0.000399106 0.009315991 13 8 -0.004298877 0.005853412 0.000274975 14 6 0.000405582 0.000596303 -0.001666707 15 1 -0.000037395 -0.000123774 -0.000235211 16 1 -0.000204842 -0.000695982 -0.002665208 17 6 0.001152852 -0.002851602 -0.001595105 18 1 -0.000388223 -0.000315823 0.000481653 19 1 -0.000065373 -0.000182473 -0.000337720 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315991 RMS 0.002014582 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 = 0.000004563 at pt -1 Maximum DWI gradient std dev = 0.187799946 at pt 39 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26357 NET REACTION COORDINATE UP TO THIS POINT = 5.04011 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596711 -1.132712 -0.188127 2 6 0 -1.460637 -1.386362 0.581241 3 6 0 -0.519017 -0.366415 0.784366 4 6 0 -0.767511 0.923211 0.270778 5 6 0 -1.940611 1.185990 -0.446537 6 6 0 -2.838790 0.148680 -0.701122 7 1 0 -3.300005 -1.938948 -0.396159 8 1 0 -1.281493 -2.383138 0.979568 9 1 0 -2.129576 2.183444 -0.839874 10 1 0 -3.726254 0.332224 -1.304215 11 8 0 1.513324 1.310294 -0.333294 12 16 0 1.977536 -0.288996 -0.108052 13 8 0 1.697741 -1.295560 -1.120718 14 6 0 0.366722 1.895580 0.322410 15 1 0 0.189503 2.824535 -0.253164 16 1 0 0.692414 2.146526 1.329571 17 6 0 0.835232 -0.643938 1.320052 18 1 0 1.112385 0.002497 2.175159 19 1 0 0.969076 -1.684563 1.656226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395324 0.000000 3 C 2.418629 1.402926 0.000000 4 C 2.789872 2.431242 1.410198 0.000000 5 C 2.423556 2.811352 2.438445 1.399914 0.000000 6 C 1.401332 2.429016 2.802382 2.415509 1.395547 7 H 1.089915 2.154979 3.405935 3.879469 3.408185 8 H 2.157980 1.088264 2.164866 3.420308 3.899601 9 H 3.411727 3.900072 3.425469 2.162627 1.088731 10 H 2.160452 3.411965 3.890583 3.403532 2.157093 11 O 4.783486 4.117375 2.861980 2.391013 3.458026 12 S 4.652097 3.674285 2.652392 3.024606 4.200242 13 O 4.397564 3.588909 3.067030 3.596759 4.455359 14 C 4.267685 3.765286 2.472763 1.494875 2.533493 15 H 4.840147 4.599006 3.429378 2.192128 2.694366 16 H 4.886221 4.204394 2.842479 2.179203 3.318134 17 C 3.780442 2.523500 1.482555 2.475019 3.764941 18 H 4.542160 3.330157 2.175287 2.829910 4.194608 19 H 4.052286 2.673579 2.170732 3.425739 4.596517 6 7 8 9 10 6 C 0.000000 7 H 2.159609 0.000000 8 H 3.414674 2.482805 0.000000 9 H 2.159282 4.308236 4.988315 0.000000 10 H 1.088577 2.482836 4.308794 2.488375 0.000000 11 O 4.519462 5.807724 4.814151 3.780176 5.417793 12 S 4.872401 5.536947 4.023633 4.849422 5.860882 13 O 4.779332 5.090815 3.803928 5.179836 5.665958 14 C 3.791383 5.353955 4.632051 2.768623 4.673590 15 H 4.065886 5.906597 5.550074 2.476561 4.759147 16 H 4.537015 5.967298 4.953450 3.559703 5.454645 17 C 4.267532 4.660753 2.760665 4.631356 5.352273 18 H 4.889392 5.463522 3.584877 4.935308 5.968852 19 H 4.839186 4.743633 2.451721 5.549202 5.905740 11 12 13 14 15 11 O 0.000000 12 S 1.680463 0.000000 13 O 2.728466 1.454974 0.000000 14 C 1.444715 2.748161 3.746679 0.000000 15 H 2.012920 3.593354 4.472429 1.107091 0.000000 16 H 2.034280 3.106455 4.343105 1.087852 1.793786 17 C 2.648091 1.862880 2.669437 2.768382 3.862937 18 H 2.857170 2.458964 3.590320 2.751809 3.835670 19 H 3.636422 2.465213 2.897188 3.867728 4.958374 16 17 18 19 16 H 0.000000 17 C 2.794133 0.000000 18 H 2.342703 1.107203 0.000000 19 H 3.854931 1.101739 1.770876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8001327 0.8586470 0.7086861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3504742462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000601 -0.000544 -0.000245 Rot= 1.000000 0.000028 -0.000219 0.000117 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) = -0.697349213975E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002135522 0.000253767 0.002236662 2 6 -0.000578543 -0.000743952 -0.000778086 3 6 0.000678738 -0.001827774 -0.002807923 4 6 0.000807862 -0.001509192 -0.003089045 5 6 0.000132000 -0.000618213 -0.000430716 6 6 -0.001924093 0.000471424 0.002312468 7 1 0.000015605 0.000101355 0.000136406 8 1 0.000025506 -0.000001796 -0.000091553 9 1 -0.000007967 -0.000025270 -0.000029646 10 1 -0.000031071 0.000040145 0.000193035 11 8 0.003874203 -0.000465421 -0.003411939 12 16 0.003758346 0.001022796 0.007310275 13 8 -0.003544095 0.005485039 0.000010923 14 6 -0.000824969 -0.002013910 -0.009212852 15 1 0.000041732 -0.000194262 -0.000527240 16 1 0.000156948 0.003225577 0.009018016 17 6 0.000290600 -0.001557896 0.001337574 18 1 -0.000642342 -0.001768328 -0.002180541 19 1 -0.000092936 0.000125911 0.000004183 ------------------------------------------------------------------- Cartesian Forces: Max 0.009212852 RMS 0.002573975 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 = 0.000077995 at pt 22 Maximum DWI gradient std dev = 0.548766987 at pt 26 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26066 NET REACTION COORDINATE UP TO THIS POINT = 5.30077 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603863 -1.131437 -0.181441 2 6 0 -1.462243 -1.388836 0.579143 3 6 0 -0.517966 -0.371829 0.777120 4 6 0 -0.763916 0.918223 0.261611 5 6 0 -1.939560 1.184096 -0.448379 6 6 0 -2.844765 0.149895 -0.693697 7 1 0 -3.321479 -1.930950 -0.368749 8 1 0 -1.286253 -2.386359 0.977239 9 1 0 -2.130753 2.182424 -0.838094 10 1 0 -3.745368 0.340576 -1.276003 11 8 0 1.520485 1.313270 -0.337829 12 16 0 1.982167 -0.288855 -0.101800 13 8 0 1.691479 -1.284409 -1.121063 14 6 0 0.368467 1.894694 0.310895 15 1 0 0.184843 2.813883 -0.282071 16 1 0 0.656489 2.185248 1.357540 17 6 0 0.831938 -0.653091 1.321258 18 1 0 1.103128 -0.029716 2.181783 19 1 0 0.964203 -1.704280 1.630970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395721 0.000000 3 C 2.418018 1.401840 0.000000 4 C 2.789769 2.431257 1.410842 0.000000 5 C 2.423685 2.811336 2.437966 1.398897 0.000000 6 C 1.400804 2.428823 2.801694 2.415134 1.396119 7 H 1.090541 2.156188 3.406400 3.880242 3.408747 8 H 2.157189 1.088350 2.165328 3.421290 3.899660 9 H 3.411260 3.899918 3.425522 2.162359 1.088618 10 H 2.160538 3.412490 3.890881 3.403967 2.158108 11 O 4.797009 4.127818 2.870184 2.394552 3.464220 12 S 4.663471 3.679348 2.651424 3.021602 4.203528 13 O 4.399575 3.584351 3.052467 3.576639 4.441900 14 C 4.270200 3.768955 2.477954 1.496067 2.531489 15 H 4.832449 4.595370 3.429954 2.188438 2.682714 16 H 4.898853 4.227174 2.873129 2.196352 3.317095 17 C 3.780429 2.520976 1.482375 2.477626 3.766706 18 H 4.532151 3.316140 2.172110 2.841039 4.201076 19 H 4.042781 2.663360 2.168251 3.426232 4.593283 6 7 8 9 10 6 C 0.000000 7 H 2.159344 0.000000 8 H 3.413733 2.482182 0.000000 9 H 2.159128 4.307895 4.988225 0.000000 10 H 1.089278 2.482463 4.308193 2.488202 0.000000 11 O 4.531610 5.828425 4.826432 3.786454 5.436498 12 S 4.882839 5.558454 4.030685 4.854427 5.880442 13 O 4.776754 5.110161 3.805793 5.168023 5.676609 14 C 3.791884 5.358468 4.637837 2.765694 4.675165 15 H 4.055218 5.900445 5.549100 2.463714 4.748864 16 H 4.539715 5.978912 4.981814 3.548173 5.451120 17 C 4.268837 4.662609 2.758496 4.634704 5.355826 18 H 4.887382 5.449500 3.565646 4.946837 5.966683 19 H 4.832213 4.734695 2.440728 5.548107 5.900169 11 12 13 14 15 11 O 0.000000 12 S 1.683943 0.000000 13 O 2.718572 1.454142 0.000000 14 C 1.444313 2.746312 3.729284 0.000000 15 H 2.009699 3.590244 4.446332 1.109160 0.000000 16 H 2.093110 3.163586 4.387847 1.123763 1.818229 17 C 2.663314 1.865687 2.665016 2.779720 3.874184 18 H 2.885523 2.460612 3.581788 2.782679 3.872968 19 H 3.645713 2.458082 2.877309 3.879447 4.967990 16 17 18 19 16 H 0.000000 17 C 2.843987 0.000000 18 H 2.405188 1.096651 0.000000 19 H 3.911250 1.103818 1.768292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8040591 0.8571648 0.7071876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2018302227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001819 -0.000672 -0.000112 Rot= 1.000000 -0.000001 -0.000325 0.000122 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704319695469E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002983275 0.000386064 0.002847841 2 6 -0.001207072 -0.001118265 -0.001062398 3 6 0.000615716 -0.000807220 -0.002522613 4 6 0.002511591 -0.001474458 -0.002365158 5 6 -0.000559686 -0.000816602 -0.000643960 6 6 -0.002631481 0.000775383 0.002905119 7 1 0.000653750 0.000113622 -0.000389380 8 1 0.000149710 0.000076845 -0.000046480 9 1 0.000096699 -0.000018759 -0.000221333 10 1 0.000616897 -0.000153346 -0.000186389 11 8 0.001704813 0.000578029 0.002106484 12 16 0.003087486 0.002292455 0.008128334 13 8 -0.003142002 0.004456625 -0.000962701 14 6 0.000503474 0.002129590 0.002288240 15 1 0.000812110 -0.000633354 0.000660608 16 1 -0.000924728 -0.003249033 -0.008707724 17 6 0.000534689 -0.004346515 -0.003577778 18 1 0.000364407 0.001050894 0.001163710 19 1 -0.000203099 0.000758046 0.000585578 ------------------------------------------------------------------- Cartesian Forces: Max 0.008707724 RMS 0.002348678 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= -0.0060355075 Current lowest Hessian eigenvalue = 0.0001415423 Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000186674 at pt 25 Maximum DWI gradient std dev = 0.639779371 at pt 27 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25740 NET REACTION COORDINATE UP TO THIS POINT = 5.55817 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614393 -1.130596 -0.171514 2 6 0 -1.465532 -1.391753 0.577252 3 6 0 -0.515921 -0.376801 0.767189 4 6 0 -0.759972 0.912760 0.250116 5 6 0 -1.941309 1.181196 -0.451374 6 6 0 -2.855280 0.151141 -0.682907 7 1 0 -3.324773 -1.932473 -0.368226 8 1 0 -1.283308 -2.390119 0.969325 9 1 0 -2.126806 2.177366 -0.849334 10 1 0 -3.750997 0.340018 -1.271216 11 8 0 1.529346 1.313733 -0.336930 12 16 0 1.987211 -0.288351 -0.091124 13 8 0 1.678388 -1.269876 -1.125239 14 6 0 0.369065 1.891491 0.301904 15 1 0 0.194929 2.812150 -0.285368 16 1 0 0.666421 2.164076 1.334049 17 6 0 0.834367 -0.658077 1.313025 18 1 0 1.101974 -0.027782 2.170838 19 1 0 0.957511 -1.701040 1.649363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395971 0.000000 3 C 2.419287 1.402841 0.000000 4 C 2.791406 2.432202 1.410636 0.000000 5 C 2.423993 2.811494 2.438028 1.399894 0.000000 6 C 1.400857 2.428976 2.802517 2.416797 1.396411 7 H 1.089194 2.154782 3.405720 3.880193 3.408199 8 H 2.158633 1.087962 2.164068 3.420548 3.899441 9 H 3.411714 3.900134 3.425182 2.162465 1.088640 10 H 2.159611 3.411630 3.890327 3.404221 2.157474 11 O 4.813800 4.138197 2.874039 2.397161 3.475069 12 S 4.678739 3.685872 2.647677 3.017636 4.209823 13 O 4.399654 3.577368 3.032138 3.549803 4.423127 14 C 4.272956 3.771108 2.478880 1.495100 2.531753 15 H 4.842571 4.601526 3.432579 2.192319 2.692783 16 H 4.887260 4.214484 2.859252 2.185246 3.309689 17 C 3.784320 2.523723 1.483352 2.477745 3.768342 18 H 4.529259 3.315421 2.170168 2.835601 4.195139 19 H 4.049629 2.667624 2.168603 3.426308 4.596035 6 7 8 9 10 6 C 0.000000 7 H 2.158911 0.000000 8 H 3.414523 2.483156 0.000000 9 H 2.159621 4.307827 4.988079 0.000000 10 H 1.088160 2.482191 4.308499 2.488340 0.000000 11 O 4.549314 5.839632 4.830719 3.791552 5.450049 12 S 4.898273 5.567504 4.029675 4.855901 5.891901 13 O 4.771697 5.103306 3.796549 5.141897 5.664918 14 C 3.794084 5.358752 4.637669 2.763412 4.675114 15 H 4.067282 5.908182 5.551850 2.472137 4.759587 16 H 4.530165 5.967335 4.967409 3.545342 5.443177 17 C 4.272245 4.663598 2.757290 4.635092 5.357244 18 H 4.882185 5.447089 3.565647 4.940560 5.961069 19 H 4.838123 4.739428 2.441014 5.549643 5.904723 11 12 13 14 15 11 O 0.000000 12 S 1.684260 0.000000 13 O 2.705306 1.458821 0.000000 14 C 1.445048 2.743096 3.707467 0.000000 15 H 2.007132 3.586517 4.423683 1.105813 0.000000 16 H 2.063951 3.128898 4.343294 1.108173 1.806880 17 C 2.663340 1.854017 2.651754 2.781937 3.873786 18 H 2.875971 2.442951 3.569198 2.777351 3.862757 19 H 3.655300 2.466834 2.898963 3.881778 4.969266 16 17 18 19 16 H 0.000000 17 C 2.827224 0.000000 18 H 2.386244 1.097601 0.000000 19 H 3.888866 1.102751 1.758579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148874 0.8555607 0.7059974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3251616874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000995 -0.000775 -0.000581 Rot= 1.000000 0.000103 -0.000229 0.000133 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) = -0.714259533055E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362358 0.000358727 0.001970346 2 6 -0.000351696 -0.000060912 -0.000960864 3 6 -0.000369237 -0.001301380 -0.002398130 4 6 0.000291626 -0.001271259 -0.002634912 5 6 0.000085670 -0.001153074 -0.000344355 6 6 -0.001105527 0.000581461 0.002044487 7 1 -0.000308563 -0.000102424 0.000246502 8 1 -0.000147906 -0.000096526 0.000078077 9 1 -0.000076660 0.000001110 0.000000120 10 1 -0.000238998 0.000163515 0.000178400 11 8 0.001954926 -0.000152384 0.000755564 12 16 0.003152989 -0.001418867 0.002384724 13 8 -0.001354499 0.006163688 0.000763840 14 6 0.001853487 -0.000925179 -0.001914211 15 1 -0.000255790 0.000374326 -0.000369667 16 1 -0.000843216 0.000072847 -0.000928928 17 6 -0.001326918 -0.002496191 -0.000032380 18 1 0.000006429 0.001357913 0.001969838 19 1 0.000396242 -0.000095390 -0.000808453 ------------------------------------------------------------------- Cartesian Forces: Max 0.006163688 RMS 0.001436025 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 = 0.000032585 at pt 23 Maximum DWI gradient std dev = 0.316685315 at pt 39 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26269 NET REACTION COORDINATE UP TO THIS POINT = 5.82086 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.622722 -1.128970 -0.163630 2 6 0 -1.466591 -1.394292 0.572449 3 6 0 -0.515628 -0.382490 0.758223 4 6 0 -0.756843 0.907639 0.239619 5 6 0 -1.940376 1.178278 -0.453664 6 6 0 -2.862201 0.152875 -0.673690 7 1 0 -3.342997 -1.926893 -0.345492 8 1 0 -1.286552 -2.394476 0.962466 9 1 0 -2.124234 2.172856 -0.856990 10 1 0 -3.768212 0.348875 -1.245503 11 8 0 1.535150 1.314206 -0.333338 12 16 0 1.992383 -0.288444 -0.085991 13 8 0 1.676261 -1.254955 -1.126074 14 6 0 0.370991 1.889552 0.289324 15 1 0 0.192842 2.805146 -0.308963 16 1 0 0.653341 2.173134 1.317991 17 6 0 0.829861 -0.663507 1.316060 18 1 0 1.067240 -0.035215 2.205565 19 1 0 0.966764 -1.710810 1.625200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396011 0.000000 3 C 2.418035 1.400924 0.000000 4 C 2.791396 2.431749 1.411229 0.000000 5 C 2.423450 2.809892 2.436097 1.398083 0.000000 6 C 1.400229 2.427821 2.800606 2.415850 1.396289 7 H 1.090207 2.155732 3.405493 3.881381 3.408979 8 H 2.157532 1.088529 2.164285 3.421558 3.898394 9 H 3.410469 3.898761 3.424371 2.161732 1.088881 10 H 2.160236 3.411896 3.889616 3.403842 2.157754 11 O 4.825538 4.143291 2.876799 2.397251 3.480264 12 S 4.691663 3.690656 2.647954 3.015771 4.213437 13 O 4.407202 3.575180 3.019296 3.530145 4.410536 14 C 4.275390 3.773659 2.483572 1.496207 2.529893 15 H 4.840020 4.600639 3.435380 2.191661 2.686682 16 H 4.881771 4.216216 2.865491 2.180134 3.294825 17 C 3.785032 2.522042 1.483406 2.478881 3.768064 18 H 4.519425 3.306729 2.172756 2.842744 4.194021 19 H 4.052512 2.670147 2.171076 3.427379 4.595646 6 7 8 9 10 6 C 0.000000 7 H 2.159703 0.000000 8 H 3.413016 2.481603 0.000000 9 H 2.158360 4.307547 4.987249 0.000000 10 H 1.089147 2.483938 4.308101 2.486064 0.000000 11 O 4.560836 5.856722 4.836883 3.795074 5.467134 12 S 4.909902 5.587319 4.035598 4.857877 5.910591 13 O 4.773288 5.123842 3.799838 5.125043 5.677043 14 C 3.794334 5.363017 4.642571 2.760515 4.675722 15 H 4.062124 5.907258 5.553486 2.463528 4.753980 16 H 4.517441 5.962225 4.975203 3.527814 5.426744 17 C 4.272810 4.665795 2.756898 4.636138 5.359924 18 H 4.875038 5.434752 3.556929 4.943716 5.953065 19 H 4.839338 4.743876 2.446231 5.549630 5.907895 11 12 13 14 15 11 O 0.000000 12 S 1.684852 0.000000 13 O 2.692384 1.454597 0.000000 14 C 1.440139 2.741065 3.687141 0.000000 15 H 2.006312 3.585855 4.399161 1.108150 0.000000 16 H 2.059668 3.134256 4.332622 1.103765 1.805125 17 C 2.670074 1.859536 2.651457 2.789777 3.883045 18 H 2.913058 2.484199 3.599791 2.803831 3.892951 19 H 3.648240 2.450142 2.877620 3.886144 4.973308 16 17 18 19 16 H 0.000000 17 C 2.842128 0.000000 18 H 2.415761 1.114594 0.000000 19 H 3.908661 1.100524 1.776102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8227746 0.8537480 0.7046966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3311367529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001119 -0.000215 -0.000117 Rot= 1.000000 0.000092 -0.000076 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) = -0.719165491469E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002246697 0.000190096 0.001707218 2 6 -0.001178619 -0.001214452 -0.000624130 3 6 0.000898639 -0.000681493 -0.001563408 4 6 0.000957519 -0.001511749 -0.002099015 5 6 -0.000508650 -0.000447467 -0.001304308 6 6 -0.002343823 0.000283692 0.002062009 7 1 0.000199946 0.000232286 0.000036914 8 1 0.000024735 0.000157649 0.000054808 9 1 -0.000089507 0.000076505 0.000184506 10 1 0.000340513 -0.000073562 0.000097186 11 8 0.004078461 -0.000658383 -0.000184642 12 16 0.002196166 0.002360176 0.007344717 13 8 -0.001843243 0.003143655 -0.001706251 14 6 -0.000893109 -0.000506068 -0.002856833 15 1 0.000072409 -0.000250844 0.000028329 16 1 -0.000019786 0.000647431 0.001084697 17 6 0.000849444 0.002131820 0.002842408 18 1 -0.000135348 -0.003399975 -0.005979173 19 1 -0.000359050 -0.000479318 0.000874968 ------------------------------------------------------------------- Cartesian Forces: Max 0.007344717 RMS 0.001897250 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 = 0.000065653 at pt 23 Maximum DWI gradient std dev = 0.566865443 at pt 26 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 6.08262 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631268 -1.127791 -0.155875 2 6 0 -1.471081 -1.396911 0.571676 3 6 0 -0.514687 -0.387408 0.751360 4 6 0 -0.753159 0.901286 0.229033 5 6 0 -1.941367 1.175533 -0.456678 6 6 0 -2.870107 0.154510 -0.665446 7 1 0 -3.359120 -1.921315 -0.326453 8 1 0 -1.293472 -2.396307 0.964281 9 1 0 -2.126095 2.171471 -0.856376 10 1 0 -3.782652 0.355591 -1.224716 11 8 0 1.545598 1.313942 -0.330311 12 16 0 1.996604 -0.287126 -0.078380 13 8 0 1.673305 -1.240671 -1.129479 14 6 0 0.370520 1.887506 0.275158 15 1 0 0.191954 2.794039 -0.338418 16 1 0 0.648158 2.185027 1.299735 17 6 0 0.827256 -0.669360 1.315448 18 1 0 1.081144 -0.048948 2.170197 19 1 0 0.962938 -1.719578 1.621036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395633 0.000000 3 C 2.418917 1.402167 0.000000 4 C 2.791523 2.431980 1.410825 0.000000 5 C 2.423169 2.810009 2.436711 1.399018 0.000000 6 C 1.400357 2.427890 2.801610 2.416451 1.395933 7 H 1.090205 2.155534 3.406663 3.881582 3.408438 8 H 2.157216 1.088337 2.165068 3.421499 3.898325 9 H 3.410429 3.898938 3.424808 2.162507 1.088933 10 H 2.160677 3.411986 3.890568 3.404262 2.156969 11 O 4.841353 4.154835 2.882599 2.401548 3.491998 12 S 4.704245 3.698517 2.646715 3.011315 4.217831 13 O 4.414748 3.578478 3.008807 3.510166 4.399609 14 C 4.276510 3.777143 2.487085 1.495798 2.527314 15 H 4.835768 4.599784 3.436358 2.190377 2.680411 16 H 4.883462 4.225106 2.875821 2.181303 3.287812 17 C 3.786336 2.522871 1.482735 2.478899 3.769527 18 H 4.511820 3.299413 2.162020 2.834736 4.187529 19 H 4.052894 2.670154 2.171265 3.428059 4.597125 6 7 8 9 10 6 C 0.000000 7 H 2.159421 0.000000 8 H 3.412983 2.481635 0.000000 9 H 2.158272 4.307211 4.987249 0.000000 10 H 1.089016 2.484061 4.308210 2.485412 0.000000 11 O 4.577668 5.875641 4.847911 3.807024 5.487134 12 S 4.921845 5.604988 4.044797 4.862779 5.926801 13 O 4.775400 5.141345 3.810656 5.113975 5.685472 14 C 3.793372 5.364632 4.647023 2.755738 4.673887 15 H 4.055894 5.902951 5.553666 2.455447 4.746476 16 H 4.512551 5.963624 4.987092 3.513613 5.417727 17 C 4.274715 4.667866 2.757381 4.637825 5.362295 18 H 4.867715 5.427243 3.550089 4.937285 5.945216 19 H 4.840706 4.744850 2.445543 5.551573 5.909760 11 12 13 14 15 11 O 0.000000 12 S 1.682348 0.000000 13 O 2.679743 1.455534 0.000000 14 C 1.440964 2.738277 3.668208 0.000000 15 H 2.005768 3.580218 4.370248 1.109127 0.000000 16 H 2.054566 3.135132 4.322895 1.102433 1.806256 17 C 2.675449 1.859094 2.649502 2.797924 3.890246 18 H 2.885433 2.439445 3.557909 2.801073 3.894404 19 H 3.653696 2.451203 2.880852 3.895306 4.980624 16 17 18 19 16 H 0.000000 17 C 2.860044 0.000000 18 H 2.436355 1.086263 0.000000 19 H 3.930428 1.102158 1.762542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8320063 0.8515212 0.7029769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3809504657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000672 -0.000249 -0.001037 Rot= 1.000000 0.000365 -0.000317 0.000093 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.724819501671E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002351129 0.000138202 0.001948362 2 6 -0.000599979 -0.000494881 -0.000418883 3 6 -0.000680392 -0.000903813 -0.001532584 4 6 0.000280237 -0.001100817 -0.002064825 5 6 -0.000307431 -0.000644614 -0.000819829 6 6 -0.002199533 0.000515443 0.002043240 7 1 0.000299759 0.000136960 -0.000140623 8 1 0.000103796 0.000104631 0.000025046 9 1 0.000027831 -0.000032961 0.000013510 10 1 0.000337362 -0.000199193 -0.000093337 11 8 0.003424381 -0.000313358 0.000259159 12 16 0.002544963 0.000339768 0.003915732 13 8 -0.001011883 0.003070681 -0.001587531 14 6 -0.000194845 -0.000431680 -0.003769530 15 1 0.000079824 -0.000382940 0.000401454 16 1 -0.000352051 0.000886083 0.001785538 17 6 0.000162392 -0.004136596 -0.007276171 18 1 0.001047154 0.003630015 0.006516963 19 1 -0.000610456 -0.000180931 0.000794309 ------------------------------------------------------------------- Cartesian Forces: Max 0.007276171 RMS 0.001980510 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 = 0.000074119 at pt 22 Maximum DWI gradient std dev = 0.660770738 at pt 26 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26173 NET REACTION COORDINATE UP TO THIS POINT = 6.34435 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640363 -1.126604 -0.147256 2 6 0 -1.473471 -1.398214 0.570187 3 6 0 -0.514351 -0.390225 0.743469 4 6 0 -0.752376 0.896947 0.219946 5 6 0 -1.943281 1.172871 -0.460473 6 6 0 -2.879275 0.155199 -0.656841 7 1 0 -3.374564 -1.916181 -0.306245 8 1 0 -1.295409 -2.397231 0.962750 9 1 0 -2.127736 2.167856 -0.862411 10 1 0 -3.797731 0.358208 -1.204653 11 8 0 1.558526 1.314640 -0.328811 12 16 0 1.999780 -0.288557 -0.069316 13 8 0 1.669692 -1.229510 -1.134245 14 6 0 0.368620 1.886891 0.265250 15 1 0 0.189012 2.783798 -0.362527 16 1 0 0.629371 2.206511 1.295674 17 6 0 0.832239 -0.672577 1.305200 18 1 0 1.061498 -0.054401 2.204882 19 1 0 0.945907 -1.723132 1.631872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396472 0.000000 3 C 2.419829 1.402134 0.000000 4 C 2.791790 2.431134 1.409803 0.000000 5 C 2.423141 2.809531 2.436101 1.399057 0.000000 6 C 1.399919 2.427957 2.802003 2.417156 1.396532 7 H 1.089845 2.156519 3.407530 3.881551 3.408020 8 H 2.157663 1.088047 2.164765 3.420271 3.897555 9 H 3.409941 3.898366 3.424272 2.162942 1.088839 10 H 2.159225 3.411343 3.890490 3.404983 2.157884 11 O 4.860381 4.166628 2.890185 2.411612 3.507148 12 S 4.715858 3.701861 2.644203 3.010557 4.223329 13 O 4.422817 3.579529 3.000043 3.496008 4.390784 14 C 4.278468 3.778651 2.488692 1.496220 2.526140 15 H 4.831453 4.595980 3.434002 2.187622 2.674201 16 H 4.887010 4.235838 2.890687 2.186635 3.281921 17 C 3.791402 2.526478 1.486125 2.480360 3.771842 18 H 4.515080 3.302140 2.175271 2.852223 4.199883 19 H 4.047527 2.661980 2.167545 3.426736 4.594796 6 7 8 9 10 6 C 0.000000 7 H 2.158436 0.000000 8 H 3.412712 2.482870 0.000000 9 H 2.158207 4.306189 4.986381 0.000000 10 H 1.088518 2.481744 4.307168 2.486129 0.000000 11 O 4.598476 5.896956 4.857063 3.821156 5.511021 12 S 4.934296 5.620397 4.045977 4.868198 5.942931 13 O 4.778958 5.157676 3.814811 5.102593 5.693727 14 C 3.794447 5.366693 4.648570 2.753607 4.675036 15 H 4.050992 5.898478 5.550038 2.448793 4.742023 16 H 4.508968 5.966091 5.001006 3.501495 5.409907 17 C 4.279036 4.673381 2.760179 4.639832 5.366423 18 H 4.874739 5.426843 3.547781 4.951558 5.950401 19 H 4.837184 4.739202 2.434262 5.550542 5.905925 11 12 13 14 15 11 O 0.000000 12 S 1.682939 0.000000 13 O 2.670914 1.458912 0.000000 14 C 1.447845 2.739560 3.655589 0.000000 15 H 2.008764 3.578299 4.346793 1.109416 0.000000 16 H 2.073093 3.156989 4.335091 1.109920 1.810195 17 C 2.673297 1.843886 2.638635 2.801305 3.891218 18 H 2.922484 2.471270 3.591734 2.830348 3.925327 19 H 3.667103 2.462253 2.901540 3.902971 4.986275 16 17 18 19 16 H 0.000000 17 C 2.886242 0.000000 18 H 2.474898 1.115405 0.000000 19 H 3.956680 1.106030 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8384606 0.8488298 0.7009543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1872537742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001672 -0.000069 0.000374 Rot= 1.000000 0.000462 -0.000124 0.000095 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728965663300E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001720041 0.000098023 0.002591227 2 6 -0.000899447 -0.000144837 -0.000359166 3 6 0.001112039 -0.001376149 -0.001430335 4 6 0.001091427 -0.000209597 -0.002262041 5 6 -0.000811697 -0.000911062 -0.000592020 6 6 -0.001635419 0.000813595 0.002113793 7 1 0.000367643 -0.000110014 -0.000261577 8 1 0.000109451 -0.000036643 -0.000032694 9 1 0.000078944 -0.000004479 -0.000021169 10 1 0.000245987 -0.000025784 -0.000376145 11 8 -0.001605363 0.001780101 0.003962225 12 16 0.003977881 -0.001137055 0.001662568 13 8 -0.000384547 0.004073845 -0.000101009 14 6 0.002842977 -0.000387654 -0.003327514 15 1 0.000431235 -0.000446216 0.000623967 16 1 -0.000189794 -0.001173906 -0.002220142 17 6 -0.003498250 0.000514752 0.007361407 18 1 -0.000429907 -0.002677434 -0.006045317 19 1 0.000916881 0.001360517 -0.001286058 ------------------------------------------------------------------- Cartesian Forces: Max 0.007361407 RMS 0.002016137 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 = 0.000117908 at pt 23 Maximum DWI gradient std dev = 0.720221143 at pt 26 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25743 NET REACTION COORDINATE UP TO THIS POINT = 6.60177 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650258 -1.125427 -0.136748 2 6 0 -1.477417 -1.400443 0.569252 3 6 0 -0.515238 -0.394630 0.737377 4 6 0 -0.748237 0.893007 0.207785 5 6 0 -1.944527 1.170300 -0.463535 6 6 0 -2.888041 0.156939 -0.646877 7 1 0 -3.388028 -1.912593 -0.287911 8 1 0 -1.297774 -2.399707 0.960632 9 1 0 -2.126459 2.163792 -0.870208 10 1 0 -3.810127 0.362196 -1.187262 11 8 0 1.557978 1.316172 -0.317723 12 16 0 2.008066 -0.287535 -0.068694 13 8 0 1.667265 -1.218028 -1.137192 14 6 0 0.375210 1.882277 0.247146 15 1 0 0.198606 2.770939 -0.391221 16 1 0 0.620115 2.214237 1.276217 17 6 0 0.819037 -0.676946 1.316233 18 1 0 1.058679 -0.060393 2.188738 19 1 0 0.945050 -1.725113 1.629162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.420015 1.402039 0.000000 4 C 2.794720 2.433573 1.411654 0.000000 5 C 2.423883 2.809549 2.435993 1.399525 0.000000 6 C 1.400441 2.427811 2.801889 2.418884 1.396687 7 H 1.089396 2.155797 3.407102 3.884018 3.408631 8 H 2.158066 1.088108 2.163918 3.422096 3.897627 9 H 3.410468 3.898342 3.424308 2.162511 1.088810 10 H 2.159143 3.410832 3.890156 3.406330 2.158073 11 O 4.868615 4.168974 2.887612 2.402885 3.508573 12 S 4.733570 3.714045 2.651091 3.011201 4.231333 13 O 4.432885 3.582492 2.992542 3.478517 4.382120 14 C 4.283354 3.783151 2.493498 1.497445 2.528470 15 H 4.833472 4.596954 3.435714 2.186767 2.675872 16 H 4.883152 4.238556 2.895784 2.181648 3.270158 17 C 3.787914 2.520938 1.481575 2.479871 3.770567 18 H 4.505374 3.293972 2.166882 2.845715 4.191468 19 H 4.050222 2.664050 2.167466 3.426673 4.594829 6 7 8 9 10 6 C 0.000000 7 H 2.159121 0.000000 8 H 3.413133 2.483003 0.000000 9 H 2.158088 4.306685 4.986404 0.000000 10 H 1.088297 2.482270 4.307375 2.486164 0.000000 11 O 4.606435 5.906673 4.857702 3.820834 5.521116 12 S 4.950123 5.639742 4.055781 4.872958 5.960262 13 O 4.783487 5.172976 3.819514 5.089236 5.701004 14 C 3.798010 5.371153 4.652239 2.754284 4.678165 15 H 4.052869 5.900007 5.549977 2.450302 4.744014 16 H 4.498658 5.961747 5.006633 3.486166 5.396836 17 C 4.276866 4.668992 2.752316 4.639640 5.364370 18 H 4.864621 5.416422 3.540269 4.944618 5.939800 19 H 4.838911 4.741928 2.435625 5.550189 5.907691 11 12 13 14 15 11 O 0.000000 12 S 1.684183 0.000000 13 O 2.665642 1.457275 0.000000 14 C 1.427757 2.733873 3.632863 0.000000 15 H 1.992396 3.568254 4.315703 1.108342 0.000000 16 H 2.055906 3.161338 4.324524 1.108676 1.807744 17 C 2.681113 1.866402 2.651708 2.808835 3.897210 18 H 2.902857 2.459457 3.573836 2.830349 3.925857 19 H 3.662712 2.465634 2.903695 3.904863 4.985340 16 17 18 19 16 H 0.000000 17 C 2.898294 0.000000 18 H 2.489773 1.094912 0.000000 19 H 3.968455 1.101117 1.759924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8449258 0.8461997 0.6992542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2532464708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001842 -0.000208 -0.000442 Rot= 1.000000 0.000627 -0.000276 0.000105 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733489115985E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001514469 0.000696390 0.001958804 2 6 -0.001070516 0.000094441 -0.000237000 3 6 -0.001022818 0.000395016 -0.001602273 4 6 -0.000886580 -0.001855708 -0.001821716 5 6 0.000055447 -0.000986232 -0.000612255 6 6 -0.001246894 0.000176456 0.002206280 7 1 0.000160231 -0.000143959 -0.000290104 8 1 -0.000028855 -0.000016581 0.000014777 9 1 -0.000022521 0.000028391 0.000051290 10 1 0.000148946 0.000061754 -0.000305145 11 8 0.009541693 -0.003214327 -0.001537831 12 16 -0.001735533 -0.001197747 0.005423938 13 8 0.000239221 0.003345087 -0.000537389 14 6 -0.005583396 0.002002676 0.001006847 15 1 -0.000425336 0.000851595 0.000112038 16 1 -0.000363741 -0.000316333 -0.000587906 17 6 0.003170344 -0.001360055 -0.005363514 18 1 0.000365107 0.001953981 0.002169332 19 1 0.000219670 -0.000514843 -0.000048175 ------------------------------------------------------------------- Cartesian Forces: Max 0.009541693 RMS 0.002150814 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 = 0.000115911 at pt 23 Maximum DWI gradient std dev = 0.695132133 at pt 26 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25387 NET REACTION COORDINATE UP TO THIS POINT = 6.85564 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658233 -1.123925 -0.127474 2 6 0 -1.480566 -1.400488 0.569378 3 6 0 -0.516209 -0.396395 0.731248 4 6 0 -0.751622 0.888921 0.201418 5 6 0 -1.947133 1.166683 -0.467496 6 6 0 -2.896061 0.157373 -0.638725 7 1 0 -3.404948 -1.907395 -0.261955 8 1 0 -1.300279 -2.401022 0.957843 9 1 0 -2.126112 2.157786 -0.881723 10 1 0 -3.827383 0.368165 -1.163582 11 8 0 1.580357 1.313324 -0.316631 12 16 0 2.005688 -0.290963 -0.059861 13 8 0 1.668687 -1.209024 -1.139860 14 6 0 0.361169 1.887205 0.239962 15 1 0 0.191025 2.759888 -0.425769 16 1 0 0.602330 2.234157 1.256552 17 6 0 0.826785 -0.676504 1.301878 18 1 0 1.049831 -0.054529 2.183066 19 1 0 0.958110 -1.726391 1.607543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396062 0.000000 3 C 2.419704 1.401566 0.000000 4 C 2.791932 2.430668 1.410027 0.000000 5 C 2.422429 2.807696 2.434696 1.397800 0.000000 6 C 1.399880 2.426946 2.801282 2.416531 1.395883 7 H 1.090639 2.156691 3.407988 3.882556 3.408435 8 H 2.157065 1.088337 2.164403 3.420078 3.895963 9 H 3.409057 3.896631 3.423055 2.161582 1.088992 10 H 2.160269 3.411573 3.890862 3.405102 2.158126 11 O 4.893017 4.185575 2.901169 2.426236 3.533759 12 S 4.738201 3.712270 2.645172 3.010506 4.232693 13 O 4.444593 3.588307 2.989177 3.472506 4.378380 14 C 4.280035 3.782780 2.495192 1.495446 2.519505 15 H 4.826101 4.592740 3.435257 2.186884 2.666789 16 H 4.880934 4.245151 2.906352 2.180860 3.257546 17 C 3.793228 2.526772 1.485837 2.480511 3.771292 18 H 4.497993 3.289149 2.162667 2.839411 4.183136 19 H 4.056006 2.670420 2.170345 3.426401 4.595225 6 7 8 9 10 6 C 0.000000 7 H 2.159674 0.000000 8 H 3.411882 2.482178 0.000000 9 H 2.157202 4.306418 4.984851 0.000000 10 H 1.089618 2.483859 4.307563 2.485259 0.000000 11 O 4.634468 5.935427 4.870186 3.843223 5.554666 12 S 4.956130 5.650546 4.051850 4.872740 5.973053 13 O 4.791149 5.196173 3.825700 5.079621 5.717944 14 C 3.791300 5.369781 4.654530 2.741890 4.671337 15 H 4.043332 5.894183 5.547374 2.437118 4.734164 16 H 4.488190 5.959580 5.019366 3.467340 5.381573 17 C 4.280289 4.676348 2.759841 4.639064 5.369460 18 H 4.855664 5.408909 3.539805 4.936991 5.930087 19 H 4.842409 4.750164 2.444904 5.549387 5.913310 11 12 13 14 15 11 O 0.000000 12 S 1.679456 0.000000 13 O 2.654759 1.456984 0.000000 14 C 1.457929 2.745679 3.633201 0.000000 15 H 2.008658 3.568555 4.294843 1.110731 0.000000 16 H 2.068666 3.174680 4.328442 1.100904 1.809908 17 C 2.673361 1.841952 2.637132 2.813728 3.898428 18 H 2.898441 2.449548 3.571789 2.832003 3.932494 19 H 3.650959 2.436823 2.884582 3.909564 4.984924 16 17 18 19 16 H 0.000000 17 C 2.919655 0.000000 18 H 2.509337 1.101405 0.000000 19 H 3.991956 1.101335 1.770525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8535266 0.8439651 0.6971225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1548213436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002161 -0.000095 -0.000897 Rot= 1.000000 0.000812 -0.000331 0.000047 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736171382903E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002472641 0.000193589 0.002571397 2 6 -0.000661440 -0.000699041 -0.000045938 3 6 0.000852092 -0.001161661 -0.001102822 4 6 0.002106597 -0.000243529 -0.001790440 5 6 -0.001551040 -0.000351184 -0.001496031 6 6 -0.002708271 0.000295916 0.001930417 7 1 0.000761451 0.000130534 -0.000593401 8 1 0.000072593 0.000095488 0.000136487 9 1 -0.000137125 0.000139666 0.000189283 10 1 0.000837446 -0.000279570 -0.000445187 11 8 -0.006278366 0.003649914 0.006026381 12 16 0.005054318 0.000955661 0.000365281 13 8 -0.000375680 0.002090716 -0.001571769 14 6 0.007030624 -0.003229789 -0.009020255 15 1 0.000141133 -0.000533648 0.001435032 16 1 0.000644486 0.000135967 0.001363310 17 6 -0.003472892 -0.000338631 0.000350751 18 1 0.000545629 -0.000106292 0.000550466 19 1 -0.000388915 -0.000744106 0.001147038 ------------------------------------------------------------------- Cartesian Forces: Max 0.009020255 RMS 0.002391808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000166819 at pt 31 Maximum DWI gradient std dev = 0.881257847 at pt 30 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25200 NET REACTION COORDINATE UP TO THIS POINT = 7.10764 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669389 -1.122721 -0.114789 2 6 0 -1.486544 -1.400851 0.573723 3 6 0 -0.516210 -0.398977 0.724024 4 6 0 -0.746465 0.884255 0.185087 5 6 0 -1.950354 1.163514 -0.473344 6 6 0 -2.906665 0.157008 -0.629839 7 1 0 -3.412625 -1.906747 -0.249992 8 1 0 -1.306357 -2.399636 0.966132 9 1 0 -2.129650 2.153349 -0.890362 10 1 0 -3.834935 0.366322 -1.156727 11 8 0 1.580316 1.315740 -0.307088 12 16 0 2.014646 -0.290449 -0.058314 13 8 0 1.666965 -1.197951 -1.146859 14 6 0 0.372444 1.879424 0.216973 15 1 0 0.193321 2.753557 -0.441977 16 1 0 0.595260 2.239708 1.243188 17 6 0 0.820880 -0.677413 1.304019 18 1 0 1.043707 -0.052780 2.184770 19 1 0 0.949487 -1.726662 1.619032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.421486 1.402816 0.000000 4 C 2.795624 2.433200 1.410728 0.000000 5 C 2.423313 2.808458 2.435536 1.400308 0.000000 6 C 1.399744 2.427391 2.802916 2.420631 1.397167 7 H 1.088750 2.155046 3.407536 3.884249 3.408024 8 H 2.157952 1.088128 2.164621 3.421615 3.896519 9 H 3.409614 3.897367 3.424004 2.163421 1.088956 10 H 2.159024 3.410615 3.890610 3.406958 2.157354 11 O 4.903372 4.190623 2.898080 2.417091 3.537858 12 S 4.757736 3.727036 2.651238 3.010467 4.243522 13 O 4.458115 3.598081 2.984093 3.454607 4.372086 14 C 4.286687 3.787256 2.497582 1.497777 2.526747 15 H 4.829875 4.594856 3.435325 2.184193 2.669187 16 H 4.879340 4.246853 2.909905 2.181067 3.253432 17 C 3.793849 2.526045 1.483823 2.479393 3.771971 18 H 4.496646 3.288608 2.164942 2.842795 4.184417 19 H 4.057972 2.670781 2.170727 3.427731 4.597850 6 7 8 9 10 6 C 0.000000 7 H 2.158556 0.000000 8 H 3.412409 2.481585 0.000000 9 H 2.158009 4.305865 4.985384 0.000000 10 H 1.087708 2.483416 4.307060 2.484434 0.000000 11 O 4.645409 5.942822 4.874216 3.847811 5.563113 12 S 4.974551 5.666077 4.065368 4.882586 5.987943 13 O 4.798053 5.206629 3.840497 5.070630 5.719961 14 C 3.799521 5.374001 4.657248 2.749855 4.677453 15 H 4.048120 5.895603 5.548621 2.440798 4.736730 16 H 4.484344 5.956997 5.021595 3.461882 5.375481 17 C 4.281432 4.674268 2.757781 4.640491 5.368545 18 H 4.855046 5.405937 3.537741 4.938992 5.928103 19 H 4.845156 4.749074 2.442950 5.552714 5.914061 11 12 13 14 15 11 O 0.000000 12 S 1.682371 0.000000 13 O 2.651672 1.459237 0.000000 14 C 1.432248 2.735134 3.606391 0.000000 15 H 2.002316 3.567968 4.275851 1.109238 0.000000 16 H 2.056066 3.179663 4.321848 1.110210 1.807035 17 C 2.673026 1.852234 2.644546 2.814281 3.900498 18 H 2.893121 2.455735 3.577655 2.838350 3.936811 19 H 3.655693 2.451685 2.905935 3.911854 4.989178 16 17 18 19 16 H 0.000000 17 C 2.926465 0.000000 18 H 2.518568 1.102515 0.000000 19 H 3.999853 1.103039 1.769411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8608149 0.8403227 0.6950334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1086141602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000836 -0.000070 -0.002154 Rot= 0.999999 0.001167 -0.000360 0.000060 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742709164982E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761170 0.000339841 0.002122561 2 6 -0.000289360 0.000608658 -0.000031187 3 6 -0.000747231 -0.000649121 -0.001431122 4 6 -0.001057327 -0.000999022 -0.002084226 5 6 0.000205793 -0.001307453 -0.000422329 6 6 -0.000362018 0.000876660 0.001783724 7 1 -0.000172204 -0.000326744 -0.000234256 8 1 -0.000012175 0.000084020 0.000117438 9 1 -0.000012391 -0.000008659 0.000192321 10 1 -0.000171621 0.000046253 -0.000381616 11 8 0.005603836 -0.000860149 -0.000128497 12 16 -0.000077571 -0.001251676 0.001513425 13 8 0.000820404 0.003304138 0.000281512 14 6 -0.003596106 0.001658049 0.000718993 15 1 0.000456055 0.000076996 -0.000017757 16 1 -0.000333146 -0.000777757 -0.001159318 17 6 0.000627369 -0.000887039 -0.000854544 18 1 0.000126604 -0.000220673 -0.000207535 19 1 -0.000247740 0.000293677 0.000222412 ------------------------------------------------------------------- Cartesian Forces: Max 0.005603836 RMS 0.001256291 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 = 0.000062149 at pt 24 Maximum DWI gradient std dev = 0.458854903 at pt 28 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.36890 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.678118 -1.121883 -0.103869 2 6 0 -1.490683 -1.400665 0.575886 3 6 0 -0.517007 -0.401841 0.715706 4 6 0 -0.746986 0.879336 0.172081 5 6 0 -1.952872 1.159508 -0.478637 6 6 0 -2.914328 0.156865 -0.622531 7 1 0 -3.423232 -1.905851 -0.234953 8 1 0 -1.313626 -2.397372 0.975824 9 1 0 -2.133652 2.149494 -0.894977 10 1 0 -3.843058 0.366277 -1.149478 11 8 0 1.600447 1.318034 -0.300651 12 16 0 2.015832 -0.290218 -0.053344 13 8 0 1.671836 -1.185765 -1.150841 14 6 0 0.367706 1.877208 0.207456 15 1 0 0.205464 2.745895 -0.459045 16 1 0 0.583663 2.233762 1.231192 17 6 0 0.818138 -0.682725 1.300189 18 1 0 1.041607 -0.059655 2.182681 19 1 0 0.937223 -1.730942 1.624094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396348 0.000000 3 C 2.420860 1.401871 0.000000 4 C 2.794690 2.431984 1.410614 0.000000 5 C 2.423051 2.807155 2.434332 1.398603 0.000000 6 C 1.400001 2.426699 2.801817 2.418831 1.396565 7 H 1.089489 2.155787 3.407630 3.883972 3.408484 8 H 2.157417 1.088451 2.164349 3.421096 3.895573 9 H 3.409428 3.896213 3.423033 2.162119 1.089079 10 H 2.159862 3.410665 3.889927 3.405203 2.156860 11 O 4.929303 4.208886 2.911110 2.434414 3.561303 12 S 4.767325 3.731578 2.649372 3.008627 4.246550 13 O 4.474631 3.609611 2.981538 3.444628 4.369287 14 C 4.285850 3.786001 2.497019 1.496509 2.524064 15 H 4.837447 4.598038 3.436604 2.188498 2.678698 16 H 4.866411 4.235729 2.902345 2.174124 3.242152 17 C 3.793158 2.524026 1.484294 2.482393 3.773134 18 H 4.493661 3.285207 2.167575 2.850137 4.187585 19 H 4.053085 2.665061 2.169439 3.429060 4.596610 6 7 8 9 10 6 C 0.000000 7 H 2.159630 0.000000 8 H 3.411908 2.481534 0.000000 9 H 2.157371 4.306329 4.984610 0.000000 10 H 1.088148 2.484991 4.307284 2.483284 0.000000 11 O 4.672805 5.969514 4.891365 3.871439 5.590894 12 S 4.983005 5.676854 4.072417 4.886590 5.996590 13 O 4.807771 5.226575 3.860528 5.066671 5.729127 14 C 3.797395 5.373870 4.657178 2.747052 4.674903 15 H 4.057450 5.903930 5.551547 2.452997 4.746557 16 H 4.470540 5.944846 5.011220 3.451304 5.361991 17 C 4.281713 4.673534 2.754931 4.642552 5.369174 18 H 4.854432 5.402609 3.531083 4.943136 5.928293 19 H 4.842064 4.743440 2.435304 5.552818 5.911186 11 12 13 14 15 11 O 0.000000 12 S 1.679339 0.000000 13 O 2.645171 1.457683 0.000000 14 C 1.445855 2.735338 3.595488 0.000000 15 H 2.002461 3.558090 4.252855 1.106870 0.000000 16 H 2.054008 3.173581 4.307130 1.105352 1.806160 17 C 2.679129 1.849483 2.643747 2.819612 3.902013 18 H 2.894351 2.449915 3.574588 2.847296 3.943217 19 H 3.666165 2.460261 2.921838 3.917903 4.991694 16 17 18 19 16 H 0.000000 17 C 2.926711 0.000000 18 H 2.524838 1.103152 0.000000 19 H 3.999782 1.103565 1.765252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8683420 0.8370128 0.6927969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9880934396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000340 -0.000388 -0.000348 Rot= 1.000000 0.000428 0.000034 0.000034 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746380861857E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001059616 0.000383628 0.001172569 2 6 -0.000958797 -0.000145450 0.000501124 3 6 -0.000144953 -0.000596290 -0.000565341 4 6 0.001209499 -0.000808198 -0.001658694 5 6 -0.000833507 -0.000349654 -0.000791028 6 6 -0.000810748 -0.000101928 0.000968410 7 1 -0.000033587 0.000049559 0.000057574 8 1 0.000108518 0.000104750 -0.000113032 9 1 0.000059418 -0.000009436 -0.000032907 10 1 -0.000179747 0.000025466 0.000025591 11 8 -0.002362452 0.000552817 0.003078094 12 16 0.002621623 -0.001526532 0.001615824 13 8 0.000236966 0.002072608 -0.000915175 14 6 0.003250839 -0.001040602 -0.002787456 15 1 -0.000571004 0.000564651 -0.000234644 16 1 -0.000109538 0.000467291 0.000754373 17 6 -0.000543907 -0.000029773 -0.000108531 18 1 -0.000249216 -0.000077940 -0.000315319 19 1 0.000370209 0.000465031 -0.000651434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250839 RMS 0.001084725 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 = 0.000033710 at pt 24 Maximum DWI gradient std dev = 0.420472826 at pt 38 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 7.63003 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687113 -1.119333 -0.093545 2 6 0 -1.495866 -1.400105 0.578816 3 6 0 -0.517884 -0.404526 0.708264 4 6 0 -0.742602 0.875521 0.159578 5 6 0 -1.953711 1.156859 -0.483469 6 6 0 -2.921427 0.158184 -0.614644 7 1 0 -3.439626 -1.899571 -0.211479 8 1 0 -1.319315 -2.394684 0.983042 9 1 0 -2.134148 2.145498 -0.902740 10 1 0 -3.857138 0.370924 -1.130906 11 8 0 1.596136 1.315460 -0.286129 12 16 0 2.023781 -0.294163 -0.047260 13 8 0 1.673582 -1.174148 -1.157609 14 6 0 0.369432 1.877846 0.195994 15 1 0 0.199733 2.739861 -0.482673 16 1 0 0.564919 2.251074 1.221900 17 6 0 0.817550 -0.684395 1.293622 18 1 0 1.034849 -0.062996 2.177996 19 1 0 0.940775 -1.733435 1.609451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396414 0.000000 3 C 2.420620 1.401565 0.000000 4 C 2.797256 2.433443 1.410700 0.000000 5 C 2.423008 2.806445 2.433053 1.399801 0.000000 6 C 1.399464 2.425869 2.800669 2.421006 1.396794 7 H 1.090392 2.156905 3.408470 3.887513 3.409353 8 H 2.157876 1.088005 2.162989 3.421247 3.894427 9 H 3.408766 3.895345 3.422026 2.162812 1.088923 10 H 2.160079 3.411055 3.890307 3.408856 2.158681 11 O 4.930672 4.205104 2.901077 2.421135 3.558863 12 S 4.782842 3.742058 2.653876 3.010618 4.256311 13 O 4.488976 3.620998 2.979316 3.431337 4.364093 14 C 4.290616 3.790891 2.501794 1.497532 2.525567 15 H 4.835151 4.597949 3.438092 2.185462 2.672680 16 H 4.864746 4.241639 2.913502 2.174922 3.232505 17 C 3.794215 2.524892 1.484707 2.480619 3.772022 18 H 4.486508 3.278683 2.165118 2.848537 4.183651 19 H 4.054490 2.666559 2.169291 3.426740 4.594797 6 7 8 9 10 6 C 0.000000 7 H 2.159961 0.000000 8 H 3.411231 2.483493 0.000000 9 H 2.156901 4.306356 4.983309 0.000000 10 H 1.089651 2.484917 4.307889 2.483922 0.000000 11 O 4.674996 5.975023 4.886289 3.870941 5.598570 12 S 4.998163 5.696765 4.080441 4.896138 6.016797 13 O 4.814980 5.250362 3.876793 5.058044 5.742545 14 C 3.800543 5.379949 4.661097 2.747138 4.679249 15 H 4.052667 5.902780 5.551520 2.444734 4.742391 16 H 4.461803 5.942963 5.019009 3.436597 5.350257 17 C 4.281515 4.676060 2.754585 4.641639 5.370730 18 H 4.847668 5.394769 3.522326 4.940741 5.921880 19 H 4.841635 4.746715 2.436728 5.550889 5.912516 11 12 13 14 15 11 O 0.000000 12 S 1.682506 0.000000 13 O 2.638868 1.459414 0.000000 14 C 1.433012 2.741107 3.584372 0.000000 15 H 2.004367 3.566797 4.236418 1.110161 0.000000 16 H 2.052544 3.196448 4.315478 1.109052 1.810482 17 C 2.664814 1.845329 2.642193 2.823239 3.906719 18 H 2.878732 2.446056 3.573360 2.852714 3.953807 19 H 3.649450 2.447263 2.916578 3.919903 4.993646 16 17 18 19 16 H 0.000000 17 C 2.947192 0.000000 18 H 2.547523 1.102485 0.000000 19 H 4.020917 1.102460 1.767049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759671 0.8346056 0.6910569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0191868136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001356 -0.000258 0.000376 Rot= 1.000000 0.000327 -0.000182 0.000100 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749338544107E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001432550 -0.000040667 0.001591411 2 6 -0.000784725 -0.000031552 0.000369767 3 6 0.000518994 0.000123050 -0.000967904 4 6 -0.001967773 -0.000788360 -0.001030253 5 6 -0.000027547 -0.000591900 -0.000526025 6 6 -0.001248507 0.000361830 0.000623277 7 1 0.000423081 0.000307104 -0.000045400 8 1 0.000021860 -0.000129141 -0.000088954 9 1 0.000080782 0.000041206 -0.000029769 10 1 0.000593613 -0.000060787 0.000197379 11 8 0.005589923 0.000169852 -0.000092011 12 16 -0.000532368 -0.000235495 -0.000323065 13 8 0.001283123 0.002534120 0.000261718 14 6 -0.002611888 0.000172237 -0.000215610 15 1 0.000578736 -0.000398668 0.000378530 16 1 -0.000093977 -0.000103163 -0.000659710 17 6 -0.000041245 -0.001123478 0.000026446 18 1 -0.000175761 0.000041110 0.000210540 19 1 -0.000173772 -0.000247297 0.000319633 ------------------------------------------------------------------- Cartesian Forces: Max 0.005589923 RMS 0.001067185 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 = 0.000044003 at pt 25 Maximum DWI gradient std dev = 0.470134867 at pt 29 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25916 NET REACTION COORDINATE UP TO THIS POINT = 7.88920 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697631 -1.117030 -0.081400 2 6 0 -1.502131 -1.401232 0.582027 3 6 0 -0.519050 -0.409139 0.703431 4 6 0 -0.745663 0.868958 0.151442 5 6 0 -1.956621 1.153359 -0.488056 6 6 0 -2.930027 0.159209 -0.607304 7 1 0 -3.452827 -1.893718 -0.192187 8 1 0 -1.325960 -2.395903 0.986370 9 1 0 -2.131437 2.140645 -0.913352 10 1 0 -3.865828 0.373610 -1.119132 11 8 0 1.617819 1.322043 -0.279415 12 16 0 2.023295 -0.291357 -0.047070 13 8 0 1.679054 -1.163389 -1.159951 14 6 0 0.367827 1.870882 0.183988 15 1 0 0.209089 2.724346 -0.506403 16 1 0 0.551572 2.258414 1.206195 17 6 0 0.813555 -0.691756 1.293172 18 1 0 1.026594 -0.070671 2.179419 19 1 0 0.936755 -1.742018 1.604928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396470 0.000000 3 C 2.421423 1.401940 0.000000 4 C 2.794377 2.431339 1.410524 0.000000 5 C 2.422629 2.806701 2.434677 1.398664 0.000000 6 C 1.399775 2.426597 2.802474 2.418861 1.396450 7 H 1.088962 2.155728 3.407808 3.883194 3.407469 8 H 2.158039 1.088071 2.162959 3.419527 3.894730 9 H 3.409570 3.895778 3.422745 2.161330 1.089116 10 H 2.159532 3.410435 3.890418 3.405166 2.156696 11 O 4.960988 4.229941 2.920477 2.444784 3.584495 12 S 4.792709 3.749161 2.653420 3.008797 4.256923 13 O 4.507859 3.634693 2.978715 3.424826 4.363128 14 C 4.288949 3.789710 2.500973 1.498255 2.523794 15 H 4.835889 4.597102 3.436948 2.187870 2.675563 16 H 4.858894 4.242675 2.918020 2.173916 3.222214 17 C 3.794566 2.524180 1.484420 2.484056 3.775062 18 H 4.480628 3.273608 2.163820 2.852453 4.184882 19 H 4.055007 2.666576 2.169938 3.429336 4.597326 6 7 8 9 10 6 C 0.000000 7 H 2.158738 0.000000 8 H 3.411954 2.482891 0.000000 9 H 2.158124 4.306070 4.983775 0.000000 10 H 1.087961 2.484063 4.307467 2.484526 0.000000 11 O 4.705592 6.005013 4.908276 3.889590 5.628058 12 S 5.005224 5.707585 4.088352 4.891511 6.022729 13 O 4.826832 5.273153 3.893057 5.049484 5.754107 14 C 3.798921 5.376905 4.660277 2.742854 4.675872 15 H 4.055140 5.902108 5.549928 2.446299 4.744085 16 H 4.451626 5.935561 5.023556 3.421241 5.336015 17 C 4.283732 4.674721 2.752411 4.643730 5.371297 18 H 4.844948 5.386393 3.516331 4.942501 5.917231 19 H 4.843619 4.745637 2.435172 5.552532 5.912799 11 12 13 14 15 11 O 0.000000 12 S 1.679719 0.000000 13 O 2.637511 1.455145 0.000000 14 C 1.441682 2.732991 3.568233 0.000000 15 H 2.000624 3.549196 4.207423 1.109161 0.000000 16 H 2.054437 3.199683 4.310290 1.108536 1.807589 17 C 2.678667 1.849334 2.643735 2.827733 3.908146 18 H 2.887051 2.449360 3.573671 2.861004 3.961575 19 H 3.661020 2.452362 2.920680 3.923747 4.993558 16 17 18 19 16 H 0.000000 17 C 2.963057 0.000000 18 H 2.568549 1.102981 0.000000 19 H 4.038664 1.102461 1.769608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8824758 0.8308704 0.6885264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8364015864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001334 -0.000018 -0.000564 Rot= 1.000000 0.000438 -0.000251 0.000054 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752301010058E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810202 0.000377506 0.001248652 2 6 -0.000717268 0.000048343 0.000413703 3 6 -0.000592466 -0.000444746 -0.000383996 4 6 0.002345385 -0.000406253 -0.001203418 5 6 -0.000366511 -0.000282673 -0.000767044 6 6 -0.000764084 -0.000063738 0.000839429 7 1 -0.000139112 -0.000202688 -0.000017220 8 1 -0.000055985 -0.000106359 -0.000046646 9 1 -0.000135893 -0.000036886 0.000019318 10 1 -0.000221349 0.000029842 -0.000117265 11 8 -0.001763639 -0.000518872 0.002830013 12 16 0.002814655 0.000297444 0.003169152 13 8 -0.000124859 0.000338755 -0.002625449 14 6 0.001112542 0.001021578 -0.001809901 15 1 -0.000456457 -0.000000977 0.000218882 16 1 0.000049882 -0.000360960 -0.000438655 17 6 -0.000154406 0.000514340 -0.001378671 18 1 -0.000036623 -0.000299943 -0.000057938 19 1 0.000016390 0.000096285 0.000107053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169152 RMS 0.001008928 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 = 0.000041140 at pt 25 Maximum DWI gradient std dev = 0.441514731 at pt 29 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25951 NET REACTION COORDINATE UP TO THIS POINT = 8.14870 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705833 -1.115085 -0.070627 2 6 0 -1.507043 -1.399630 0.586189 3 6 0 -0.520124 -0.409351 0.697084 4 6 0 -0.741036 0.867033 0.139226 5 6 0 -1.957070 1.150004 -0.494268 6 6 0 -2.936194 0.159504 -0.601086 7 1 0 -3.465792 -1.889714 -0.170709 8 1 0 -1.332652 -2.393833 0.993284 9 1 0 -2.133322 2.135489 -0.923214 10 1 0 -3.875579 0.376003 -1.106669 11 8 0 1.617044 1.316655 -0.265535 12 16 0 2.030829 -0.296284 -0.039565 13 8 0 1.682639 -1.151454 -1.173116 14 6 0 0.365357 1.875770 0.172554 15 1 0 0.204900 2.720965 -0.527356 16 1 0 0.538797 2.270904 1.191635 17 6 0 0.812734 -0.693362 1.286543 18 1 0 1.023557 -0.077755 2.177772 19 1 0 0.929667 -1.744961 1.600960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396234 0.000000 3 C 2.421728 1.402484 0.000000 4 C 2.798797 2.433990 1.410377 0.000000 5 C 2.422963 2.805449 2.432226 1.400046 0.000000 6 C 1.399654 2.425488 2.801113 2.422267 1.396847 7 H 1.089773 2.156334 3.409033 3.888447 3.408932 8 H 2.157018 1.088383 2.164741 3.422378 3.893776 9 H 3.408945 3.894558 3.421108 2.162457 1.089146 10 H 2.159869 3.410074 3.889651 3.408626 2.157496 11 O 4.963730 4.226530 2.910879 2.434447 3.585301 12 S 4.807012 3.758388 2.657592 3.011396 4.266362 13 O 4.524985 3.651139 2.983375 3.416245 4.359475 14 C 4.293782 3.795421 2.506189 1.497586 2.522906 15 H 4.836967 4.598916 3.438574 2.185449 2.672663 16 H 4.856527 4.245568 2.923981 2.171725 3.213727 17 C 3.794743 2.524020 1.484801 2.483016 3.773738 18 H 4.476573 3.268704 2.164565 2.856935 4.187043 19 H 4.050655 2.662061 2.168580 3.427890 4.593915 6 7 8 9 10 6 C 0.000000 7 H 2.159860 0.000000 8 H 3.410703 2.481794 0.000000 9 H 2.157055 4.306275 4.982850 0.000000 10 H 1.088545 2.485442 4.306771 2.482923 0.000000 11 O 4.709943 6.010409 4.904391 3.894647 5.635712 12 S 5.019399 5.724427 4.096278 4.902500 6.039564 13 O 4.835229 5.296810 3.915198 5.042618 5.764662 14 C 3.800569 5.382788 4.667584 2.740722 4.676671 15 H 4.053762 5.904197 5.553158 2.442696 4.741810 16 H 4.443807 5.933251 5.030053 3.410446 5.325371 17 C 4.283104 4.675535 2.753231 4.643777 5.371339 18 H 4.843343 5.380782 3.509836 4.947771 5.915656 19 H 4.839512 4.741289 2.430718 5.550788 5.909326 11 12 13 14 15 11 O 0.000000 12 S 1.680432 0.000000 13 O 2.630506 1.462016 0.000000 14 C 1.439185 2.745289 3.565129 0.000000 15 H 2.008679 3.560302 4.194800 1.109042 0.000000 16 H 2.048549 3.214415 4.314273 1.106678 1.808029 17 C 2.663837 1.843905 2.648868 2.835764 3.913735 18 H 2.875126 2.445185 3.579897 2.875827 3.977530 19 H 3.650998 2.450010 2.935084 3.933000 4.999951 16 17 18 19 16 H 0.000000 17 C 2.978410 0.000000 18 H 2.593002 1.103498 0.000000 19 H 4.055552 1.103808 1.766665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868127 0.8279531 0.6867493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7568850705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000699 -0.000357 -0.000314 Rot= 1.000000 0.000401 -0.000080 0.000141 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754917380474E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001024756 0.000264267 0.001307006 2 6 -0.000374180 0.000262170 0.000295397 3 6 0.000133606 -0.000319522 -0.000686513 4 6 -0.001537785 -0.000594879 -0.000739547 5 6 -0.000172568 -0.000541435 -0.000596967 6 6 -0.000457099 0.000317732 0.000616645 7 1 0.000172141 0.000128911 -0.000047925 8 1 0.000094622 0.000164723 0.000008273 9 1 -0.000004023 -0.000027987 0.000005370 10 1 0.000078994 -0.000006819 -0.000006172 11 8 0.001812655 0.001427128 0.001004710 12 16 -0.001017981 -0.001246697 -0.002286363 13 8 0.001630587 0.003234947 0.002364790 14 6 0.000488273 -0.001935885 -0.001511687 15 1 0.000547576 -0.000318319 -0.000005129 16 1 -0.000007775 0.000313691 0.000464650 17 6 -0.000222636 -0.001430926 0.000134059 18 1 -0.000173216 0.000012999 -0.000230882 19 1 0.000033565 0.000295903 -0.000089714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234947 RMS 0.000942098 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 = 0.000034892 at pt 24 Maximum DWI gradient std dev = 0.475660636 at pt 29 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 8.40757 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717260 -1.111443 -0.057673 2 6 0 -1.513192 -1.399927 0.588563 3 6 0 -0.521722 -0.414958 0.690455 4 6 0 -0.742533 0.860063 0.130371 5 6 0 -1.958701 1.146519 -0.499724 6 6 0 -2.944267 0.161294 -0.593501 7 1 0 -3.486345 -1.880181 -0.140252 8 1 0 -1.340639 -2.392632 0.999428 9 1 0 -2.132343 2.129406 -0.935541 10 1 0 -3.890059 0.382022 -1.087081 11 8 0 1.628075 1.324755 -0.257938 12 16 0 2.030653 -0.292140 -0.041586 13 8 0 1.690897 -1.144509 -1.166000 14 6 0 0.368124 1.866645 0.160031 15 1 0 0.214016 2.700022 -0.557159 16 1 0 0.521914 2.284010 1.175986 17 6 0 0.809943 -0.702342 1.280883 18 1 0 1.015741 -0.089856 2.174515 19 1 0 0.926496 -1.754664 1.589910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.421812 1.401270 0.000000 4 C 2.796738 2.431339 1.410010 0.000000 5 C 2.422646 2.804859 2.433032 1.399337 0.000000 6 C 1.399465 2.425420 2.801666 2.420724 1.396712 7 H 1.090536 2.157579 3.409684 3.887246 3.409374 8 H 2.157312 1.088140 2.162703 3.419505 3.892949 9 H 3.408208 3.893897 3.422244 2.163094 1.089107 10 H 2.159995 3.410664 3.891081 3.408466 2.158608 11 O 4.985690 4.243584 2.923641 2.446733 3.599332 12 S 4.818111 3.766047 2.658117 3.007939 4.265510 13 O 4.545474 3.661955 2.978985 3.408880 4.360309 14 C 4.293716 3.793874 2.505770 1.499214 2.523484 15 H 4.834163 4.594073 3.435252 2.184750 2.671586 16 H 4.852140 4.249484 2.934169 2.172501 3.202396 17 C 3.794768 2.522477 1.484765 2.484948 3.775479 18 H 4.467841 3.259913 2.161462 2.858740 4.186584 19 H 4.050336 2.660942 2.168218 3.428222 4.594323 6 7 8 9 10 6 C 0.000000 7 H 2.160301 0.000000 8 H 3.410511 2.483049 0.000000 9 H 2.156312 4.306111 4.981941 0.000000 10 H 1.089434 2.485363 4.307177 2.483119 0.000000 11 O 4.729963 6.036783 4.920690 3.904786 5.659154 12 S 5.025937 5.741853 4.106261 4.898324 6.049991 13 O 4.849497 5.328903 3.929007 5.038729 5.786501 14 C 3.801048 5.383846 4.665393 2.742564 4.678837 15 H 4.052310 5.902944 5.547526 2.444213 4.743140 16 H 4.432992 5.927825 5.036989 3.395221 5.310795 17 C 4.284073 4.676005 2.749782 4.646330 5.373372 18 H 4.838042 5.369561 3.498019 4.950556 5.909954 19 H 4.839523 4.741559 2.428080 5.551613 5.910238 11 12 13 14 15 11 O 0.000000 12 S 1.680246 0.000000 13 O 2.631688 1.451300 0.000000 14 C 1.433813 2.732216 3.546143 0.000000 15 H 1.995108 3.538223 4.163206 1.110238 0.000000 16 H 2.049366 3.224178 4.313486 1.109058 1.808773 17 C 2.673280 1.845893 2.637958 2.837465 3.912749 18 H 2.879740 2.445827 3.567516 2.881917 3.986004 19 H 3.659177 2.453551 2.924318 3.933219 4.996175 16 17 18 19 16 H 0.000000 17 C 3.002043 0.000000 18 H 2.622244 1.102756 0.000000 19 H 4.079940 1.102935 1.766725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8970952 0.8254312 0.6843910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7454534819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001989 -0.000196 -0.000635 Rot= 1.000000 0.000761 -0.000309 0.000056 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756589496389E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219370 0.000114585 0.001477290 2 6 -0.001356988 -0.000473606 0.000410318 3 6 0.000138841 -0.000207865 -0.000393988 4 6 0.001183423 -0.000061640 -0.001128621 5 6 -0.000264687 -0.000392258 -0.000704089 6 6 -0.001335042 0.000079950 0.000817836 7 1 0.000628202 0.000300149 -0.000267609 8 1 0.000016064 -0.000097624 -0.000040710 9 1 0.000096842 0.000069503 0.000148882 10 1 0.000607626 -0.000112100 -0.000081499 11 8 0.001990827 -0.002088703 0.001562797 12 16 0.003114090 0.002307049 0.005478225 13 8 -0.000590431 -0.001907586 -0.005604393 14 6 -0.002393299 0.002300375 -0.001366189 15 1 -0.000554095 0.000280105 0.000450631 16 1 0.000129573 -0.000494846 -0.000361954 17 6 -0.000555676 0.000194528 -0.000353893 18 1 0.000066424 0.000082255 0.000174010 19 1 0.000297675 0.000107729 -0.000217043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005604393 RMS 0.001443109 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 = 0.000051240 at pt 23 Maximum DWI gradient std dev = 0.705717054 at pt 26 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25666 NET REACTION COORDINATE UP TO THIS POINT = 8.66423 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724864 -1.110114 -0.046985 2 6 0 -1.519672 -1.399142 0.595486 3 6 0 -0.523807 -0.415224 0.687672 4 6 0 -0.742861 0.857971 0.121149 5 6 0 -1.961759 1.142978 -0.505366 6 6 0 -2.950752 0.160503 -0.588897 7 1 0 -3.491850 -1.877287 -0.128296 8 1 0 -1.348239 -2.390350 1.010525 9 1 0 -2.132965 2.124596 -0.945149 10 1 0 -3.892196 0.379911 -1.085598 11 8 0 1.637805 1.320709 -0.244691 12 16 0 2.037513 -0.296484 -0.034557 13 8 0 1.691855 -1.132485 -1.185232 14 6 0 0.361390 1.870299 0.146004 15 1 0 0.209478 2.695490 -0.579617 16 1 0 0.508401 2.295432 1.160204 17 6 0 0.806969 -0.702022 1.279479 18 1 0 1.009504 -0.090720 2.174995 19 1 0 0.929206 -1.755050 1.581350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395992 0.000000 3 C 2.422240 1.402975 0.000000 4 C 2.798208 2.433720 1.410659 0.000000 5 C 2.422574 2.805297 2.432908 1.399808 0.000000 6 C 1.399700 2.425540 2.801991 2.421861 1.396546 7 H 1.087857 2.154523 3.407743 3.885975 3.406664 8 H 2.156949 1.088182 2.164496 3.421851 3.893422 9 H 3.408870 3.894409 3.421431 2.161880 1.089172 10 H 2.159063 3.408803 3.888801 3.406331 2.155348 11 O 4.998087 4.251253 2.924950 2.452659 3.613364 12 S 4.831396 3.777086 2.663846 3.014547 4.276435 13 O 4.561087 3.681843 2.988543 3.405347 4.357620 14 C 4.294773 3.798641 2.510099 1.498264 2.519981 15 H 4.834944 4.597482 3.438062 2.185062 2.670221 16 H 4.848613 4.252277 2.938775 2.170618 3.194364 17 C 3.794718 2.523307 1.484402 2.485413 3.775652 18 H 4.463391 3.256309 2.160665 2.861657 4.187451 19 H 4.052117 2.663757 2.169111 3.428684 4.594631 6 7 8 9 10 6 C 0.000000 7 H 2.158130 0.000000 8 H 3.410725 2.480970 0.000000 9 H 2.157164 4.304519 4.982489 0.000000 10 H 1.086815 2.484280 4.305786 2.481642 0.000000 11 O 4.745462 6.045997 4.925849 3.918620 5.672136 12 S 5.039734 5.751659 4.115798 4.907515 6.060004 13 O 4.856051 5.342531 3.955470 5.029461 5.786095 14 C 3.799180 5.382109 4.671548 2.734427 4.672375 15 H 4.051333 5.900322 5.551648 2.438560 4.737262 16 H 4.425270 5.922315 5.042427 3.382087 5.298877 17 C 4.284302 4.673640 2.750946 4.645638 5.370876 18 H 4.835891 5.362756 3.493313 4.951569 5.905897 19 H 4.840805 4.741684 2.432325 5.550834 5.909026 11 12 13 14 15 11 O 0.000000 12 S 1.679058 0.000000 13 O 2.627870 1.463704 0.000000 14 C 1.443581 2.745349 3.543874 0.000000 15 H 2.010550 3.548339 4.149410 1.109298 0.000000 16 H 2.049236 3.237849 4.318825 1.109482 1.810077 17 C 2.665488 1.845371 2.653888 2.846075 3.918714 18 H 2.870850 2.445662 3.583574 2.895246 3.998861 19 H 3.646483 2.442728 2.936528 3.940278 4.999509 16 17 18 19 16 H 0.000000 17 C 3.014648 0.000000 18 H 2.640952 1.103023 0.000000 19 H 4.094002 1.102242 1.768858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8976645 0.8212085 0.6822604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4847889269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001224 -0.000157 -0.000694 Rot= 1.000000 0.000524 -0.000105 0.000054 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.759015903850E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466235 0.000700499 0.001021451 2 6 0.000055201 0.000694854 0.000582001 3 6 -0.000568360 -0.000160406 -0.000728386 4 6 0.000698870 -0.000833852 -0.000735238 5 6 -0.000141456 -0.000377752 -0.000526512 6 6 0.000170734 0.000100294 0.000709885 7 1 -0.000544378 -0.000582820 -0.000116570 8 1 0.000090974 0.000039056 -0.000025494 9 1 -0.000117304 -0.000002680 0.000030273 10 1 -0.000759968 0.000089620 -0.000355806 11 8 -0.002037027 0.001397212 0.002016211 12 16 -0.001403846 -0.001593965 -0.003264022 13 8 0.001769579 0.003751737 0.003712168 14 6 0.002502533 -0.001505238 -0.000899348 15 1 0.000504822 -0.000473681 0.000127204 16 1 0.000055707 -0.000267782 -0.000690586 17 6 0.000443892 -0.000613935 -0.001479920 18 1 0.000101683 0.000015455 0.000054824 19 1 -0.000355422 -0.000376617 0.000567865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003751737 RMS 0.001166954 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 = 0.000053844 at pt 25 Maximum DWI gradient std dev = 0.768339996 at pt 25 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25621 NET REACTION COORDINATE UP TO THIS POINT = 8.92044 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735735 -1.105147 -0.032688 2 6 0 -1.525407 -1.396852 0.599686 3 6 0 -0.523254 -0.419079 0.679594 4 6 0 -0.737594 0.852008 0.110160 5 6 0 -1.959781 1.139072 -0.511726 6 6 0 -2.956907 0.163292 -0.580841 7 1 0 -3.516752 -1.866195 -0.089823 8 1 0 -1.358715 -2.386136 1.022120 9 1 0 -2.129888 2.117388 -0.959350 10 1 0 -3.908935 0.388181 -1.062976 11 8 0 1.633927 1.323633 -0.238153 12 16 0 2.035025 -0.293275 -0.036397 13 8 0 1.703703 -1.128345 -1.177223 14 6 0 0.363430 1.867633 0.134430 15 1 0 0.212436 2.675578 -0.614305 16 1 0 0.496085 2.314479 1.135784 17 6 0 0.807176 -0.713362 1.269825 18 1 0 1.009374 -0.112767 2.173522 19 1 0 0.913758 -1.771777 1.572704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396382 0.000000 3 C 2.423450 1.402404 0.000000 4 C 2.800612 2.432623 1.409205 0.000000 5 C 2.422417 2.802646 2.431191 1.401031 0.000000 6 C 1.399402 2.424228 2.801878 2.424285 1.396848 7 H 1.091992 2.158972 3.412796 3.892600 3.410835 8 H 2.156324 1.088540 2.164401 3.420970 3.891151 9 H 3.407416 3.891769 3.420683 2.164144 1.089222 10 H 2.160537 3.410570 3.892435 3.413031 2.160304 11 O 5.003512 4.252576 2.921084 2.442922 3.608828 12 S 4.839350 3.781424 2.659561 3.003427 4.270367 13 O 4.584660 3.695491 2.984990 3.396922 4.359493 14 C 4.297694 3.800135 2.512462 1.498112 2.519053 15 H 4.829480 4.591139 3.433994 2.180096 2.662687 16 H 4.848075 4.260024 2.952880 2.170873 3.182318 17 C 3.795030 2.521347 1.484931 2.486267 3.776438 18 H 4.458478 3.248222 2.162081 2.870567 4.194466 19 H 4.042336 2.652708 2.166205 3.427864 4.590765 6 7 8 9 10 6 C 0.000000 7 H 2.161792 0.000000 8 H 3.409293 2.482716 0.000000 9 H 2.155393 4.306785 4.980226 0.000000 10 H 1.090590 2.486573 4.306748 2.483123 0.000000 11 O 4.747587 6.060239 4.930170 3.913627 5.681436 12 S 5.042247 5.770543 4.125288 4.899964 6.070330 13 O 4.872912 5.383308 3.974613 5.027790 5.815033 14 C 3.800135 5.389580 4.674219 2.734112 4.677142 15 H 4.044433 5.899969 5.546832 2.432513 4.734891 16 H 4.415604 5.923091 5.054600 3.365140 5.286716 17 C 4.285068 4.676967 2.747838 4.648517 5.375599 18 H 4.836746 5.355656 3.478761 4.964217 5.908945 19 H 4.833663 4.733110 2.417584 5.549837 5.905133 11 12 13 14 15 11 O 0.000000 12 S 1.678088 0.000000 13 O 2.626579 1.452102 0.000000 14 C 1.431403 2.737323 3.534494 0.000000 15 H 1.997468 3.531274 4.124389 1.111836 0.000000 16 H 2.040628 3.246957 4.319882 1.104526 1.809326 17 C 2.665870 1.841278 2.638942 2.854394 3.922827 18 H 2.875673 2.443009 3.569451 2.914983 4.022681 19 H 3.657788 2.456098 2.932596 3.951810 5.005380 16 17 18 19 16 H 0.000000 17 C 3.046730 0.000000 18 H 2.689218 1.103751 0.000000 19 H 4.130720 1.106047 1.767043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9073560 0.8206740 0.6809282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6090892527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002744 -0.000566 -0.001013 Rot= 0.999999 0.001134 -0.000452 0.000203 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.759883769916E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465867 -0.000185336 0.001793706 2 6 -0.001139079 -0.000206595 0.000454225 3 6 -0.000063911 -0.000481785 -0.000121095 4 6 -0.002135765 -0.000103918 -0.000767435 5 6 -0.000182972 -0.000783680 -0.000637393 6 6 -0.001244460 0.000495288 0.000462981 7 1 0.001278766 0.000757185 -0.000446230 8 1 0.000191470 0.000124829 -0.000182393 9 1 0.000111539 0.000089598 0.000270761 10 1 0.001215977 -0.000168315 0.000080989 11 8 0.004292423 -0.001340422 0.000641413 12 16 0.003057514 0.001992905 0.004516009 13 8 -0.000470637 -0.001760521 -0.004974253 14 6 -0.002811117 0.000889692 -0.003661283 15 1 -0.000087180 0.000199064 0.000937489 16 1 0.000043462 0.000421993 0.001629841 17 6 -0.001206038 -0.001368009 0.001003224 18 1 -0.000038148 0.000124518 -0.000271720 19 1 0.000654023 0.001303508 -0.000728837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974253 RMS 0.001538261 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 = 0.000076110 at pt 38 Maximum DWI gradient std dev = 1.191270042 at pt 65 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25161 NET REACTION COORDINATE UP TO THIS POINT = 9.17205 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744338 -1.104280 -0.020687 2 6 0 -1.532686 -1.394943 0.608743 3 6 0 -0.528927 -0.418348 0.678750 4 6 0 -0.744393 0.849788 0.101235 5 6 0 -1.967284 1.135337 -0.517371 6 6 0 -2.965607 0.160938 -0.576825 7 1 0 -3.519839 -1.865072 -0.079092 8 1 0 -1.363160 -2.381906 1.034040 9 1 0 -2.136135 2.112478 -0.967842 10 1 0 -3.912871 0.383534 -1.062822 11 8 0 1.650561 1.323794 -0.229108 12 16 0 2.043400 -0.295728 -0.032553 13 8 0 1.702791 -1.119896 -1.188817 14 6 0 0.360296 1.864137 0.113514 15 1 0 0.216722 2.666696 -0.637579 16 1 0 0.480767 2.323006 1.119316 17 6 0 0.802566 -0.710405 1.267716 18 1 0 1.002131 -0.107122 2.169530 19 1 0 0.920635 -1.765712 1.563897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395984 0.000000 3 C 2.422346 1.402201 0.000000 4 C 2.798754 2.432651 1.410007 0.000000 5 C 2.422063 2.803449 2.431772 1.399884 0.000000 6 C 1.399651 2.424788 2.801686 2.422410 1.396294 7 H 1.087942 2.154743 3.407769 3.886655 3.406607 8 H 2.156950 1.087985 2.162806 3.420065 3.891380 9 H 3.408011 3.892528 3.420448 2.162003 1.089146 10 H 2.159885 3.409163 3.889365 3.407590 2.155929 11 O 5.025348 4.269261 2.934184 2.463659 3.634201 12 S 4.855547 3.795777 2.671676 3.016935 4.285859 13 O 4.598014 3.711494 2.993417 3.395969 4.359629 14 C 4.297472 3.801346 2.513951 1.499797 2.519285 15 H 4.834118 4.594634 3.436017 2.184203 2.670093 16 H 4.842230 4.258852 2.954421 2.169764 3.175257 17 C 3.794160 2.521158 1.484942 2.487562 3.776952 18 H 4.452798 3.243430 2.159497 2.871213 4.192919 19 H 4.047274 2.658678 2.167973 3.428198 4.592150 6 7 8 9 10 6 C 0.000000 7 H 2.158617 0.000000 8 H 3.410099 2.481420 0.000000 9 H 2.156253 4.304116 4.980412 0.000000 10 H 1.087682 2.485645 4.306450 2.480938 0.000000 11 O 4.773065 6.076546 4.940675 3.937870 5.703590 12 S 5.059142 5.780539 4.134538 4.913526 6.082763 13 O 4.879447 5.390978 3.991719 5.023388 5.814794 14 C 3.799880 5.385123 4.674029 2.731881 4.672891 15 H 4.050893 5.900061 5.547857 2.439707 4.737847 16 H 4.407825 5.914476 5.054060 3.353912 5.275162 17 C 4.284938 4.672294 2.745704 4.647833 5.372472 18 H 4.832935 5.347421 3.472547 4.961697 5.903057 19 H 4.837101 4.735725 2.424079 5.549225 5.906072 11 12 13 14 15 11 O 0.000000 12 S 1.678037 0.000000 13 O 2.625908 1.460210 0.000000 14 C 1.440189 2.742114 3.521762 0.000000 15 H 2.006521 3.532529 4.104941 1.108538 0.000000 16 H 2.045749 3.259815 4.321387 1.112075 1.809565 17 C 2.664122 1.844540 2.648140 2.855880 3.921501 18 H 2.867306 2.443150 3.577028 2.919762 4.023778 19 H 3.645917 2.443381 2.933647 3.948847 4.998823 16 17 18 19 16 H 0.000000 17 C 3.054039 0.000000 18 H 2.698201 1.103197 0.000000 19 H 4.136272 1.102424 1.767585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9110251 0.8153720 0.6778996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3243224313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001800 0.000019 -0.001676 Rot= 0.999999 0.001443 -0.000256 0.000017 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762647016251E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495992 0.000720303 0.000900937 2 6 -0.000482235 0.000155106 0.000614443 3 6 0.000564538 0.000084552 -0.000620374 4 6 0.001882643 -0.000330698 -0.000967643 5 6 -0.000058008 -0.000018240 -0.000528945 6 6 -0.000367725 -0.000030875 0.000701205 7 1 -0.000460299 -0.000539039 -0.000204878 8 1 -0.000004741 -0.000163208 -0.000017798 9 1 -0.000066019 0.000068708 0.000017597 10 1 -0.000322610 -0.000047691 -0.000263392 11 8 -0.001627871 0.000076235 0.001622994 12 16 -0.000949938 -0.000482298 -0.000797881 13 8 0.001229879 0.001951075 0.000935080 14 6 0.000851949 -0.000185783 0.000715978 15 1 0.000101317 -0.000018960 -0.000246237 16 1 0.000053396 -0.000811207 -0.001392331 17 6 0.000277933 -0.000204926 -0.000926369 18 1 0.000058651 0.000166186 0.000092425 19 1 -0.000184868 -0.000389240 0.000365188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951075 RMS 0.000697291 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= -0.0006329988 Current lowest Hessian eigenvalue = 0.0001349600 Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000037070 at pt 33 Maximum DWI gradient std dev = 0.751704805 at pt 34 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25939 NET REACTION COORDINATE UP TO THIS POINT = 9.43144 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755756 -1.099029 -0.004604 2 6 0 -1.538828 -1.393637 0.614692 3 6 0 -0.525932 -0.422536 0.670682 4 6 0 -0.737407 0.843742 0.088084 5 6 0 -1.964149 1.131727 -0.525559 6 6 0 -2.972161 0.163861 -0.568202 7 1 0 -3.538339 -1.856003 -0.051924 8 1 0 -1.371382 -2.380220 1.042399 9 1 0 -2.130913 2.107218 -0.980651 10 1 0 -3.922736 0.387806 -1.049032 11 8 0 1.649550 1.322963 -0.219807 12 16 0 2.040816 -0.295464 -0.030486 13 8 0 1.718458 -1.111776 -1.196784 14 6 0 0.359065 1.862933 0.107156 15 1 0 0.217417 2.657214 -0.653571 16 1 0 0.472549 2.327330 1.105644 17 6 0 0.802274 -0.717649 1.263778 18 1 0 1.000672 -0.114547 2.166975 19 1 0 0.914941 -1.773647 1.563031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396867 0.000000 3 C 2.426061 1.404326 0.000000 4 C 2.802978 2.434227 1.409824 0.000000 5 C 2.423697 2.803307 2.432117 1.401567 0.000000 6 C 1.399773 2.424764 2.804056 2.426329 1.398095 7 H 1.089809 2.157823 3.413441 3.892742 3.410121 8 H 2.157350 1.088263 2.164598 3.421487 3.891482 9 H 3.409269 3.892515 3.420895 2.163429 1.089267 10 H 2.159478 3.409477 3.892602 3.412804 2.159515 11 O 5.031807 4.271072 2.927876 2.453979 3.631649 12 S 4.863485 3.799485 2.663828 3.005058 4.280388 13 O 4.630340 3.737754 2.999962 3.392081 4.364109 14 C 4.299747 3.803267 2.514786 1.497119 2.516410 15 H 4.834281 4.593722 3.433813 2.179546 2.665095 16 H 4.836790 4.258200 2.957688 2.168053 3.166668 17 C 3.796554 2.521712 1.484246 2.488135 3.778229 18 H 4.449238 3.239555 2.159692 2.874200 4.194413 19 H 4.048037 2.657957 2.167465 3.428768 4.592664 6 7 8 9 10 6 C 0.000000 7 H 2.160312 0.000000 8 H 3.410114 2.483556 0.000000 9 H 2.157417 4.307029 4.980634 0.000000 10 H 1.088550 2.485289 4.306443 2.484287 0.000000 11 O 4.777563 6.086723 4.942949 3.935205 5.710736 12 S 5.062613 5.793333 4.140094 4.907038 6.088370 13 O 4.901456 5.431251 4.021194 5.022579 5.838977 14 C 3.800003 5.389392 4.676908 2.728185 4.674034 15 H 4.049383 5.902271 5.547642 2.433954 4.737877 16 H 4.398679 5.909945 5.056194 3.343515 5.265255 17 C 4.287140 4.676306 2.745529 4.649830 5.375578 18 H 4.831367 5.344043 3.467648 4.964939 5.902119 19 H 4.837939 4.737780 2.422036 5.550555 5.907442 11 12 13 14 15 11 O 0.000000 12 S 1.675780 0.000000 13 O 2.624345 1.459634 0.000000 14 C 1.436601 2.739691 3.520952 0.000000 15 H 2.004839 3.525808 4.093103 1.108897 0.000000 16 H 2.037377 3.260261 4.322143 1.107033 1.807970 17 C 2.661390 1.840474 2.655013 2.862448 3.925300 18 H 2.860805 2.437923 3.581140 2.926592 4.031330 19 H 3.647897 2.447839 2.949626 3.956423 5.003238 16 17 18 19 16 H 0.000000 17 C 3.066858 0.000000 18 H 2.714424 1.104020 0.000000 19 H 4.150051 1.103349 1.767686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160578 0.8133689 0.6766724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2838808583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000994 -0.000598 -0.000209 Rot= 1.000000 0.000464 -0.000332 0.000171 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764137848411E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408811 0.000397358 0.000945341 2 6 -0.000062419 0.001156073 -0.000078776 3 6 -0.002160085 -0.000940837 -0.000115097 4 6 -0.002343974 -0.000926233 -0.000296376 5 6 -0.000748537 -0.001568083 0.000085472 6 6 0.000959082 0.000766266 0.000357124 7 1 0.000312442 0.000180703 0.000024725 8 1 -0.000021651 0.000129868 0.000039421 9 1 -0.000009836 -0.000124220 0.000027360 10 1 0.000214289 0.000165616 0.000013465 11 8 0.000935049 0.000101787 0.000736165 12 16 0.002155617 -0.001080255 -0.001192395 13 8 0.000371551 0.001699801 0.001153065 14 6 0.000513330 -0.000242003 -0.001741844 15 1 0.000153791 0.000466499 -0.000148690 16 1 -0.000235640 0.000318796 0.000858849 17 6 -0.000483546 -0.000576634 -0.000631339 18 1 -0.000079452 0.000019821 -0.000006308 19 1 0.000121177 0.000055675 -0.000030161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343974 RMS 0.000816431 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 = 0.000020304 at pt 34 Maximum DWI gradient std dev = 0.719552968 at pt 55 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 9.69015 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762865 -1.095020 0.003883 2 6 0 -1.546678 -1.391004 0.620668 3 6 0 -0.534167 -0.425607 0.668673 4 6 0 -0.744570 0.839564 0.083688 5 6 0 -1.969253 1.128086 -0.527962 6 6 0 -2.976093 0.164357 -0.566366 7 1 0 -3.549734 -1.847858 -0.031709 8 1 0 -1.384334 -2.375423 1.056270 9 1 0 -2.133757 2.100943 -0.989653 10 1 0 -3.926416 0.392322 -1.045202 11 8 0 1.656798 1.325125 -0.207781 12 16 0 2.053626 -0.294320 -0.030365 13 8 0 1.720022 -1.104463 -1.194411 14 6 0 0.355604 1.859280 0.090544 15 1 0 0.221366 2.640264 -0.689687 16 1 0 0.451320 2.342198 1.086330 17 6 0 0.798528 -0.725457 1.252744 18 1 0 0.994596 -0.128120 2.161551 19 1 0 0.912431 -1.784442 1.543110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395399 0.000000 3 C 2.420155 1.399812 0.000000 4 C 2.796873 2.430464 1.409658 0.000000 5 C 2.419686 2.800666 2.430096 1.399003 0.000000 6 C 1.398814 2.423102 2.799354 2.420367 1.394266 7 H 1.089585 2.155584 3.406901 3.886451 3.405940 8 H 2.155759 1.088663 2.162128 3.419263 3.889280 9 H 3.405447 3.889921 3.419384 2.161707 1.089344 10 H 2.160235 3.408595 3.887637 3.405666 2.153920 11 O 5.043344 4.280881 2.938292 2.467243 3.645488 12 S 4.882712 3.819522 2.683760 3.021358 4.295858 13 O 4.640288 3.748059 3.002215 3.389246 4.363390 14 C 4.296539 3.803163 2.519253 1.500083 2.514389 15 H 4.831048 4.592835 3.437374 2.184871 2.666768 16 H 4.828783 4.259769 2.967553 2.166415 3.152646 17 C 3.792064 2.518425 1.485639 2.489404 3.777187 18 H 4.439475 3.229128 2.157382 2.877259 4.194750 19 H 4.043800 2.655732 2.168806 3.429427 4.590889 6 7 8 9 10 6 C 0.000000 7 H 2.159613 0.000000 8 H 3.408391 2.480117 0.000000 9 H 2.153850 4.302985 4.978483 0.000000 10 H 1.088285 2.487461 4.305668 2.477115 0.000000 11 O 4.789535 6.099737 4.953824 3.947343 5.722208 12 S 5.078953 5.814734 4.163093 4.918505 6.104283 13 O 4.904879 5.447462 4.039546 5.016788 5.843362 14 C 3.795326 5.386045 4.678966 2.724361 4.666645 15 H 4.045871 5.898930 5.548312 2.434635 4.731144 16 H 4.384240 5.900425 5.062261 3.324234 5.244999 17 C 4.283538 4.670866 2.743334 4.649212 5.371692 18 H 4.826328 5.330931 3.454175 4.968440 5.896649 19 H 4.834080 4.732335 2.421033 5.548907 5.903566 11 12 13 14 15 11 O 0.000000 12 S 1.676768 0.000000 13 O 2.623039 1.456923 0.000000 14 C 1.437854 2.745158 3.506639 0.000000 15 H 2.005564 3.521884 4.064935 1.112078 0.000000 16 H 2.040182 3.281101 4.323293 1.110839 1.815478 17 C 2.659821 1.845947 2.642227 2.868406 3.928643 18 H 2.857300 2.440013 3.569589 2.940602 4.048629 19 H 3.645423 2.449207 2.934041 3.961908 5.004097 16 17 18 19 16 H 0.000000 17 C 3.091724 0.000000 18 H 2.748403 1.105072 0.000000 19 H 4.177372 1.103964 1.769922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9245970 0.8095822 0.6736728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1997137808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001310 -0.000310 -0.001190 Rot= 1.000000 0.000716 -0.000053 0.000029 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765031874169E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001802714 -0.000326377 0.000715198 2 6 -0.001478110 -0.001895749 0.000975491 3 6 0.003362309 0.001114240 -0.000394087 4 6 0.002565314 0.000239963 -0.000537360 5 6 0.000450064 0.001589023 -0.001080993 6 6 -0.002458224 -0.000776422 0.000226759 7 1 0.000147883 -0.000008839 -0.000306882 8 1 0.000096651 0.000020570 -0.000132420 9 1 -0.000011249 0.000200641 0.000096810 10 1 -0.000220261 -0.000257079 -0.000196969 11 8 -0.000115173 -0.000172824 0.001102924 12 16 -0.002644177 0.000507328 0.002036803 13 8 0.001056530 0.000245846 -0.001821205 14 6 0.000202403 0.000040440 -0.000741692 15 1 0.000090235 -0.000792565 0.001118226 16 1 0.000111949 -0.000249784 -0.000945914 17 6 0.000785538 0.000392151 0.000421280 18 1 -0.000075324 -0.000354257 -0.000317777 19 1 -0.000063646 0.000483695 -0.000218195 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362309 RMS 0.001053256 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 = 0.000039994 at pt 44 Maximum DWI gradient std dev = 0.887068976 at pt 53 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25509 NET REACTION COORDINATE UP TO THIS POINT = 9.94524 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772357 -1.091843 0.018795 2 6 0 -1.552038 -1.389779 0.628373 3 6 0 -0.529115 -0.426863 0.661597 4 6 0 -0.738041 0.835122 0.069557 5 6 0 -1.969157 1.124872 -0.536163 6 6 0 -2.985084 0.165760 -0.557706 7 1 0 -3.561838 -1.840841 -0.009075 8 1 0 -1.391306 -2.370895 1.070468 9 1 0 -2.134003 2.096266 -1.000084 10 1 0 -3.939347 0.393381 -1.030353 11 8 0 1.661946 1.324807 -0.200393 12 16 0 2.044228 -0.296743 -0.025851 13 8 0 1.730956 -1.095747 -1.207485 14 6 0 0.357567 1.857520 0.076332 15 1 0 0.225675 2.629181 -0.708753 16 1 0 0.443290 2.354796 1.066111 17 6 0 0.798445 -0.728558 1.252799 18 1 0 0.994588 -0.137531 2.164032 19 1 0 0.908953 -1.790057 1.535275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396255 0.000000 3 C 2.426423 1.405235 0.000000 4 C 2.802536 2.434143 1.409528 0.000000 5 C 2.422175 2.802428 2.432331 1.402319 0.000000 6 C 1.399704 2.424893 2.805296 2.427078 1.397307 7 H 1.088603 2.156175 3.412704 3.891117 3.407331 8 H 2.156222 1.088058 2.165597 3.421567 3.890445 9 H 3.407293 3.891410 3.420969 2.164099 1.089038 10 H 2.160663 3.410319 3.894249 3.413692 2.158923 11 O 5.054827 4.287835 2.934642 2.464265 3.652071 12 S 4.881974 3.815216 2.666760 3.005203 4.288201 13 O 4.667291 3.772914 3.008121 3.384529 4.367226 14 C 4.300985 3.807400 2.519354 1.498566 2.515068 15 H 4.833584 4.593497 3.433216 2.180175 2.666462 16 H 4.828723 4.265535 2.974362 2.167503 3.146410 17 C 3.795440 2.520296 1.484236 2.491174 3.780901 18 H 4.438764 3.226714 2.159327 2.887020 4.203391 19 H 4.042184 2.653143 2.165560 3.428189 4.590335 6 7 8 9 10 6 C 0.000000 7 H 2.158724 0.000000 8 H 3.409648 2.481448 0.000000 9 H 2.155665 4.303676 4.979389 0.000000 10 H 1.088955 2.485411 4.306644 2.481935 0.000000 11 O 4.802702 6.111125 4.959400 3.955235 5.738542 12 S 5.078460 5.814852 4.160158 4.912559 6.106428 13 O 4.924900 5.477684 4.069839 5.016958 5.865255 14 C 3.799654 5.389518 4.682558 2.724627 4.672464 15 H 4.049720 5.900500 5.548064 2.436586 4.738105 16 H 4.379773 5.899190 5.069311 3.313373 5.239257 17 C 4.288686 4.673497 2.743269 4.653425 5.377565 18 H 4.830904 5.327728 3.446199 4.978912 5.901667 19 H 4.834181 4.730282 2.417562 5.548975 5.903885 11 12 13 14 15 11 O 0.000000 12 S 1.675120 0.000000 13 O 2.622609 1.460413 0.000000 14 C 1.435884 2.737903 3.500881 0.000000 15 H 2.005665 3.512053 4.048418 1.108700 0.000000 16 H 2.037163 3.284211 4.328229 1.110988 1.809084 17 C 2.659645 1.836678 2.656577 2.875108 3.930669 18 H 2.859074 2.433655 3.581556 2.957112 4.061873 19 H 3.644436 2.440481 2.946266 3.967033 5.003218 16 17 18 19 16 H 0.000000 17 C 3.109350 0.000000 18 H 2.778678 1.103689 0.000000 19 H 4.197232 1.103985 1.770172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9266747 0.8079881 0.6729189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0846832751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002669 -0.000649 -0.001156 Rot= 0.999999 0.001034 -0.000469 0.000299 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766402920048E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267866 0.000462676 0.000925097 2 6 0.000461260 0.001623817 -0.000033869 3 6 -0.002909420 -0.000778584 0.000152902 4 6 -0.001302092 -0.000674456 -0.000472174 5 6 -0.000166483 -0.001260165 0.000252266 6 6 0.000780025 0.000758765 0.000189645 7 1 -0.000155205 -0.000331219 -0.000043541 8 1 0.000163738 0.000015229 -0.000077799 9 1 0.000106094 0.000071788 0.000001400 10 1 0.000372142 -0.000019027 0.000074506 11 8 -0.000044270 -0.000272518 0.000864391 12 16 0.003357770 -0.001005227 -0.002404610 13 8 0.000200398 0.001852928 0.001740674 14 6 -0.000047370 0.000532323 0.000011432 15 1 0.000044072 0.000368603 -0.000328794 16 1 -0.000118149 -0.000492557 -0.000571996 17 6 -0.000883952 -0.001094541 -0.000934208 18 1 -0.000158043 0.000105356 0.000236919 19 1 0.000031619 0.000136809 0.000417758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357770 RMS 0.000920879 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 = 0.000045368 at pt 63 Maximum DWI gradient std dev = 1.085921404 at pt 101 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25377 NET REACTION COORDINATE UP TO THIS POINT = 10.19901 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783641 -1.086984 0.032884 2 6 0 -1.560559 -1.385704 0.635712 3 6 0 -0.536552 -0.428112 0.660092 4 6 0 -0.742056 0.831766 0.063682 5 6 0 -1.971615 1.121537 -0.541458 6 6 0 -2.990940 0.167674 -0.552867 7 1 0 -3.579325 -1.832082 0.019420 8 1 0 -1.398709 -2.364804 1.081894 9 1 0 -2.130843 2.090250 -1.014442 10 1 0 -3.945347 0.396255 -1.022464 11 8 0 1.664013 1.322755 -0.193733 12 16 0 2.059771 -0.295729 -0.029211 13 8 0 1.733034 -1.092946 -1.203278 14 6 0 0.353101 1.855640 0.062273 15 1 0 0.228063 2.612976 -0.740704 16 1 0 0.430740 2.365391 1.041444 17 6 0 0.795001 -0.735504 1.242017 18 1 0 0.990799 -0.148675 2.158134 19 1 0 0.905371 -1.797008 1.522502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395911 0.000000 3 C 2.424235 1.402201 0.000000 4 C 2.801895 2.431941 1.408982 0.000000 5 C 2.422152 2.800171 2.429927 1.400706 0.000000 6 C 1.400087 2.423158 2.801830 2.424588 1.396069 7 H 1.090167 2.157425 3.411753 3.892061 3.409279 8 H 2.156684 1.088076 2.161483 3.418480 3.888196 9 H 3.408497 3.889793 3.418768 2.162142 1.089711 10 H 2.159471 3.407659 3.889789 3.410345 2.157085 11 O 5.063578 4.292038 2.938884 2.469110 3.657758 12 S 4.908012 3.838875 2.689527 3.021607 4.303849 13 O 4.682786 3.783562 3.010842 3.381682 4.366505 14 C 4.301052 3.807524 2.522775 1.499230 2.511514 15 H 4.833064 4.591637 3.434396 2.181944 2.665084 16 H 4.823726 4.266217 2.980728 2.164134 3.134336 17 C 3.793708 2.517743 1.485314 2.491456 3.779359 18 H 4.432100 3.218297 2.157548 2.889771 4.204418 19 H 4.041276 2.652617 2.167203 3.428210 4.588561 6 7 8 9 10 6 C 0.000000 7 H 2.161651 0.000000 8 H 3.408972 2.483491 0.000000 9 H 2.156180 4.307163 4.977765 0.000000 10 H 1.087963 2.486962 4.305477 2.482359 0.000000 11 O 4.809551 6.122991 4.960401 3.957719 5.745443 12 S 5.098886 5.844840 4.180515 4.921872 6.125915 13 O 4.932355 5.501133 4.080127 5.009784 5.873195 14 C 3.796081 5.391206 4.681945 2.717413 4.667238 15 H 4.046822 5.901909 5.544956 2.431587 4.733983 16 H 4.368029 5.894398 5.071810 3.296070 5.223729 17 C 4.286104 4.672467 2.737265 4.651564 5.373979 18 H 4.827406 5.319209 3.432094 4.982235 5.897346 19 H 4.832016 4.730009 2.413568 5.546661 5.900569 11 12 13 14 15 11 O 0.000000 12 S 1.674271 0.000000 13 O 2.619076 1.456278 0.000000 14 C 1.438053 2.747632 3.492849 0.000000 15 H 2.006439 3.510262 4.026508 1.110839 0.000000 16 H 2.033154 3.298728 4.323753 1.106639 1.810642 17 C 2.655747 1.846366 2.643320 2.881163 3.932546 18 H 2.854750 2.439016 3.569545 2.969270 4.075750 19 H 3.640593 2.448324 2.934384 3.972293 5.002880 16 17 18 19 16 H 0.000000 17 C 3.128652 0.000000 18 H 2.807345 1.105430 0.000000 19 H 4.216901 1.103469 1.768708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9351355 0.8037675 0.6695735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9909285873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001068 -0.000665 -0.001716 Rot= 0.999999 0.001386 -0.000520 0.000269 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767189328243E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603124 0.000533314 0.000670554 2 6 -0.000997580 -0.000432644 0.000519808 3 6 0.001881905 0.000173321 -0.000456846 4 6 0.000402473 -0.000013231 -0.000442657 5 6 -0.000482013 0.000123159 -0.000504402 6 6 -0.000426587 -0.000554559 0.000515911 7 1 0.000507403 0.000301499 -0.000281330 8 1 -0.000088298 -0.000239375 -0.000080627 9 1 -0.000154486 -0.000141846 0.000135231 10 1 -0.000110502 0.000083974 -0.000235834 11 8 0.000318899 0.000474707 0.000746191 12 16 -0.003304475 0.000598812 0.002676100 13 8 0.000967228 -0.000271624 -0.002275493 14 6 0.000947380 -0.001400799 -0.002221491 15 1 0.000045282 -0.000268206 0.000512553 16 1 0.000049534 0.000574576 0.001032661 17 6 0.001287563 0.000545842 0.000329148 18 1 -0.000217771 -0.000236475 -0.000497619 19 1 -0.000022830 0.000149557 -0.000141857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304475 RMS 0.000899141 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 = 0.000038951 at pt 100 Maximum DWI gradient std dev = 1.349561453 at pt 217 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25392 NET REACTION COORDINATE UP TO THIS POINT = 10.45293 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787517 -1.083489 0.044205 2 6 0 -1.562738 -1.384196 0.642671 3 6 0 -0.534309 -0.430675 0.656866 4 6 0 -0.740009 0.826322 0.054696 5 6 0 -1.973255 1.117301 -0.544892 6 6 0 -2.994613 0.166872 -0.547599 7 1 0 -3.585231 -1.824776 0.039330 8 1 0 -1.404398 -2.362597 1.092114 9 1 0 -2.134402 2.083345 -1.021262 10 1 0 -3.951196 0.398223 -1.013429 11 8 0 1.670947 1.326140 -0.184594 12 16 0 2.050313 -0.297464 -0.023194 13 8 0 1.745129 -1.082206 -1.218361 14 6 0 0.355416 1.851166 0.043550 15 1 0 0.229730 2.594540 -0.774652 16 1 0 0.418025 2.386773 1.019082 17 6 0 0.795492 -0.739237 1.241596 18 1 0 0.988378 -0.157204 2.159477 19 1 0 0.901359 -1.803296 1.517667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395948 0.000000 3 C 2.424556 1.402523 0.000000 4 C 2.799961 2.430841 1.408887 0.000000 5 C 2.419408 2.799343 2.431259 1.401810 0.000000 6 C 1.398758 2.423391 2.803729 2.425051 1.395169 7 H 1.088980 2.156063 3.410717 3.888939 3.405231 8 H 2.155748 1.088273 2.163058 3.418604 3.887555 9 H 3.404500 3.888357 3.420046 2.163822 1.089100 10 H 2.160604 3.409461 3.892568 3.411141 2.156120 11 O 5.073122 4.299652 2.942382 2.473820 3.667920 12 S 4.901733 3.831253 2.675911 3.009129 4.296839 13 O 4.705206 3.807443 3.022715 3.382168 4.372387 14 C 4.300027 3.808652 2.524790 1.500128 2.511479 15 H 4.827236 4.588255 3.432918 2.180552 2.662361 16 H 4.823754 4.276133 2.996023 2.169352 3.126626 17 C 3.793443 2.517127 1.485089 2.493485 3.782093 18 H 4.426032 3.211604 2.156664 2.895642 4.208235 19 H 4.036957 2.648213 2.164765 3.427719 4.587749 6 7 8 9 10 6 C 0.000000 7 H 2.158698 0.000000 8 H 3.408175 2.480653 0.000000 9 H 2.153413 4.301531 4.976512 0.000000 10 H 1.088840 2.486757 4.305999 2.477990 0.000000 11 O 4.821113 6.132359 4.969358 3.969138 5.758168 12 S 5.093318 5.839173 4.176568 4.916934 6.122309 13 O 4.947249 5.526837 4.110623 5.011020 5.889125 14 C 3.795919 5.388995 4.685321 2.717890 4.666386 15 H 4.042464 5.894645 5.543320 2.431308 4.728738 16 H 4.362172 5.892632 5.087541 3.281761 5.213015 17 C 4.288024 4.670607 2.738094 4.655296 5.376802 18 H 4.826748 5.309775 3.424675 4.988879 5.897052 19 H 4.829646 4.723920 2.410483 5.546889 5.899189 11 12 13 14 15 11 O 0.000000 12 S 1.675129 0.000000 13 O 2.621890 1.461979 0.000000 14 C 1.434686 2.737469 3.482584 0.000000 15 H 2.008510 3.498985 4.001471 1.112590 0.000000 16 H 2.035582 3.309960 4.336032 1.114656 1.815518 17 C 2.658237 1.835601 2.659102 2.887762 3.936929 18 H 2.856725 2.431344 3.583029 2.985186 4.093501 19 H 3.644630 2.441696 2.952587 3.978211 5.004675 16 17 18 19 16 H 0.000000 17 C 3.156570 0.000000 18 H 2.845632 1.103845 0.000000 19 H 4.247220 1.104375 1.768930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9368211 0.8027794 0.6694125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9059882028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001368 -0.000454 -0.001029 Rot= 1.000000 0.000928 -0.000261 -0.000031 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768014412569E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438549 -0.000461780 0.000982032 2 6 -0.000844734 -0.000395159 0.000333477 3 6 -0.000198396 0.000398265 -0.000075910 4 6 0.000660029 0.000508067 -0.000446958 5 6 0.000966159 0.000254713 -0.000305165 6 6 -0.001164606 0.000233409 0.000243749 7 1 0.000014717 -0.000288689 -0.000256659 8 1 0.000033268 -0.000062308 -0.000000719 9 1 0.000122290 0.000257590 0.000075503 10 1 0.000150429 -0.000204839 -0.000080338 11 8 -0.000518087 -0.000854482 0.000942917 12 16 0.002690210 -0.001611306 -0.003334301 13 8 0.000316644 0.002434402 0.002880808 14 6 -0.000946671 0.002232897 0.000218295 15 1 0.000331410 -0.000716414 0.001049475 16 1 -0.000140330 -0.001341996 -0.002054184 17 6 -0.001295475 -0.000849418 -0.000636628 18 1 0.000031115 0.000258214 0.000323682 19 1 0.000230578 0.000208835 0.000140927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334301 RMS 0.001028329 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 = 0.000034254 at pt 64 Maximum DWI gradient std dev = 1.282972059 at pt 126 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25526 NET REACTION COORDINATE UP TO THIS POINT = 10.70819 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800312 -1.080349 0.059085 2 6 0 -1.573950 -1.381762 0.652581 3 6 0 -0.537519 -0.431110 0.650540 4 6 0 -0.740514 0.824115 0.042386 5 6 0 -1.975832 1.113834 -0.554111 6 6 0 -3.005111 0.168529 -0.539717 7 1 0 -3.598895 -1.818575 0.060054 8 1 0 -1.417585 -2.356712 1.110891 9 1 0 -2.135441 2.077859 -1.035372 10 1 0 -3.963981 0.399351 -1.000562 11 8 0 1.671619 1.323501 -0.179374 12 16 0 2.061133 -0.296022 -0.027596 13 8 0 1.748588 -1.081489 -1.212415 14 6 0 0.349481 1.851723 0.028589 15 1 0 0.233382 2.582826 -0.794819 16 1 0 0.407106 2.391013 0.993408 17 6 0 0.791950 -0.743804 1.232223 18 1 0 0.985051 -0.164392 2.153952 19 1 0 0.900921 -1.808377 1.502835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.427255 1.406390 0.000000 4 C 2.805358 2.435743 1.409485 0.000000 5 C 2.422854 2.801002 2.430388 1.402054 0.000000 6 C 1.400073 2.423468 2.804512 2.428381 1.397578 7 H 1.087526 2.154599 3.412588 3.892874 3.407427 8 H 2.155766 1.088589 2.166652 3.423125 3.889545 9 H 3.407957 3.890172 3.419150 2.163160 1.089234 10 H 2.160206 3.408444 3.893129 3.414514 2.159293 11 O 5.082669 4.306310 2.940698 2.473246 3.672639 12 S 4.925072 3.854258 2.689072 3.018084 4.308364 13 O 4.723262 3.821993 3.019913 3.376607 4.373112 14 C 4.303391 3.813709 2.526840 1.498085 2.508206 15 H 4.832319 4.591228 3.430331 2.177717 2.663926 16 H 4.817763 4.274877 2.995706 2.162554 3.115187 17 C 3.793925 2.518027 1.484459 2.494499 3.781855 18 H 4.422264 3.206959 2.156293 2.900591 4.211210 19 H 4.039005 2.651399 2.166190 3.428882 4.587597 6 7 8 9 10 6 C 0.000000 7 H 2.158909 0.000000 8 H 3.409044 2.480315 0.000000 9 H 2.155816 4.303935 4.978673 0.000000 10 H 1.088618 2.485435 4.305606 2.482371 0.000000 11 O 4.830694 6.140707 4.975131 3.974354 5.769609 12 S 5.113209 5.861892 4.200485 4.925663 6.142655 13 O 4.961120 5.545994 4.128994 5.009840 5.905185 14 C 3.795971 5.390895 4.690930 2.712561 4.666315 15 H 4.047437 5.898262 5.545851 2.433964 4.735795 16 H 4.351221 5.885560 5.087650 3.267806 5.200868 17 C 4.288332 4.669972 2.738292 4.655469 5.376896 18 H 4.825772 5.304082 3.415684 4.993691 5.895904 19 H 4.830865 4.725470 2.414490 5.546604 5.899858 11 12 13 14 15 11 O 0.000000 12 S 1.672606 0.000000 13 O 2.618601 1.455486 0.000000 14 C 1.438859 2.746947 3.478695 0.000000 15 H 2.008282 3.495292 3.987159 1.107245 0.000000 16 H 2.028298 3.316385 4.327065 1.106810 1.806856 17 C 2.653332 1.843496 2.646779 2.895043 3.935399 18 H 2.851247 2.436068 3.571621 2.997639 4.099691 19 H 3.637645 2.444490 2.935896 3.984196 5.000749 16 17 18 19 16 H 0.000000 17 C 3.167367 0.000000 18 H 2.865480 1.105708 0.000000 19 H 4.258902 1.103822 1.770231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9440700 0.7988554 0.6659671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7860255361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.003189 -0.000585 -0.002801 Rot= 0.999998 0.001777 -0.000584 0.000213 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768816733506E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401833 0.001162872 0.000531450 2 6 0.001605607 0.001751699 -0.000027004 3 6 -0.001674988 -0.001073208 -0.000155850 4 6 -0.001124169 -0.001626976 -0.000025646 5 6 -0.001499570 -0.001210119 0.000247275 6 6 0.001185801 0.000764371 0.000049330 7 1 -0.000625149 -0.000584485 -0.000042610 8 1 0.000186310 0.000279995 -0.000185324 9 1 -0.000036882 0.000000574 -0.000025934 10 1 0.000312098 0.000065375 -0.000066149 11 8 -0.000549657 0.000619747 0.000487130 12 16 -0.001378191 0.000983691 0.002825654 13 8 0.000328317 -0.000673300 -0.002628810 14 6 0.002243617 -0.002150990 -0.001005789 15 1 0.000009091 0.000781016 -0.000889361 16 1 -0.000125555 0.000682577 0.001271384 17 6 0.001053700 0.000293096 0.000062542 18 1 -0.000212495 -0.000268025 -0.000487644 19 1 -0.000099717 0.000202090 0.000065358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825654 RMS 0.001001063 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 = 0.000040003 at pt 191 Maximum DWI gradient std dev = 1.615073044 at pt 1535 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10159 NET REACTION COORDINATE UP TO THIS POINT = 10.80978 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000301 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556630 -1.162962 -0.211491 2 6 0 -1.470041 -1.393681 0.560464 3 6 0 -0.531279 -0.326039 0.904012 4 6 0 -0.805975 1.011817 0.374697 5 6 0 -1.980086 1.183214 -0.479129 6 6 0 -2.820338 0.158483 -0.747990 7 1 0 -3.260923 -1.957627 -0.457900 8 1 0 -1.256395 -2.385560 0.957869 9 1 0 -2.154161 2.181304 -0.882316 10 1 0 -3.703067 0.286515 -1.370808 11 8 0 1.741596 1.136400 -0.436784 12 16 0 2.028620 -0.271008 -0.276207 13 8 0 1.777401 -1.375419 -1.139771 14 6 0 0.070841 2.040126 0.556309 15 1 0 -0.006797 2.972508 0.010820 16 1 0 0.847648 2.051259 1.313026 17 6 0 0.625299 -0.610813 1.580000 18 1 0 1.205089 0.141061 2.102441 19 1 0 0.860342 -1.616513 1.904189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352709 0.000000 3 C 2.459032 1.462586 0.000000 4 C 2.852731 2.502381 1.464750 0.000000 5 C 2.430756 2.825117 2.507981 1.461825 0.000000 6 C 1.450376 2.438149 2.864204 2.458915 1.352176 7 H 1.090063 2.135968 3.459457 3.941774 3.392031 8 H 2.133720 1.089679 2.184106 3.476369 3.914695 9 H 3.434545 3.915374 3.480156 2.182977 1.090434 10 H 2.181585 3.396950 3.950983 3.459189 2.137246 11 O 4.879813 4.208375 3.017022 2.676591 3.722218 12 S 4.671647 3.768426 2.819402 3.178717 4.269152 13 O 4.437417 3.665652 3.257031 3.829665 4.593665 14 C 4.213419 3.763690 2.466209 1.363528 2.452088 15 H 4.863454 4.637542 3.457353 2.148348 2.708412 16 H 4.923869 4.219673 2.778539 2.166881 3.458527 17 C 3.693100 2.458208 1.369572 2.476738 3.774464 18 H 4.604921 3.448108 2.160877 2.790644 4.230358 19 H 4.044442 2.699247 2.145294 3.467575 4.646150 6 7 8 9 10 6 C 0.000000 7 H 2.180870 0.000000 8 H 3.439190 2.491116 0.000000 9 H 2.133925 4.305322 5.004849 0.000000 10 H 1.087890 2.462735 4.306846 2.495588 0.000000 11 O 4.675940 5.882061 4.830860 4.057986 5.589191 12 S 4.890750 5.554904 4.097023 4.886395 5.861844 13 O 4.862669 5.117482 3.824186 5.307894 5.731573 14 C 3.687911 5.302009 4.637834 2.653339 4.585991 15 H 4.050992 5.925813 5.582767 2.456597 4.773454 16 H 4.613514 6.007304 4.923261 3.721196 5.570125 17 C 4.228921 4.590171 2.660367 4.645893 5.314811 18 H 4.932477 5.559236 3.708472 4.935173 6.014533 19 H 4.871558 4.762420 2.442853 5.592429 5.930583 11 12 13 14 15 11 O 0.000000 12 S 1.445325 0.000000 13 O 2.608583 1.424281 0.000000 14 C 2.143450 3.141229 4.177916 0.000000 15 H 2.574591 3.840013 4.838562 1.083015 0.000000 16 H 2.167474 3.051767 4.315411 1.084515 1.809562 17 C 2.892453 2.351654 3.051083 2.895314 3.962582 18 H 2.779605 2.550680 3.624802 2.698795 3.722988 19 H 3.719582 2.815916 3.188230 3.976318 5.039433 16 17 18 19 16 H 0.000000 17 C 2.684650 0.000000 18 H 2.097570 1.083705 0.000000 19 H 3.715130 1.082486 1.802005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487325 0.8073721 0.6867511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6966192096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= 0.033080 0.009343 0.020421 Rot= 0.999871 -0.015540 0.003932 -0.001301 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553537080930E-02 A.U. after 19 cycles NFock= 18 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048748 -0.000014539 -0.000110364 2 6 0.000061030 -0.000032336 0.000014477 3 6 -0.000351752 0.000119689 0.000083889 4 6 -0.000459012 -0.000007673 0.000171839 5 6 -0.000116585 0.000089856 0.000045336 6 6 -0.000065319 -0.000144287 -0.000078701 7 1 0.000004467 -0.000005100 -0.000012867 8 1 0.000001983 -0.000007946 -0.000010549 9 1 -0.000019885 -0.000000926 -0.000010640 10 1 0.000004328 -0.000016201 -0.000018470 11 8 0.001659022 -0.000082893 -0.000836803 12 16 0.001138670 -0.000567675 -0.001533812 13 8 0.000205439 -0.000367346 -0.000121038 14 6 -0.000878608 0.000837445 0.000969103 15 1 -0.000209210 0.000092873 0.000214856 16 1 -0.000147284 0.000059508 -0.000109231 17 6 -0.000617296 0.000088374 0.001211496 18 1 -0.000072072 -0.000053978 -0.000004138 19 1 -0.000089170 0.000013154 0.000135618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659022 RMS 0.000468736 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 = 0.000002136 at pt 57 Maximum DWI gradient std dev = 0.204790699 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.26563 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556235 -1.164241 -0.212106 2 6 0 -1.470714 -1.394523 0.559693 3 6 0 -0.532070 -0.325851 0.907209 4 6 0 -0.808377 1.015451 0.377209 5 6 0 -1.983112 1.183548 -0.479398 6 6 0 -2.820734 0.158316 -0.749147 7 1 0 -3.260307 -1.958643 -0.459785 8 1 0 -1.256192 -2.386441 0.956712 9 1 0 -2.157420 2.181476 -0.883021 10 1 0 -3.702836 0.284320 -1.373390 11 8 0 1.757553 1.132249 -0.444098 12 16 0 2.033590 -0.272108 -0.283342 13 8 0 1.779319 -1.378634 -1.140889 14 6 0 0.054727 2.048684 0.567987 15 1 0 -0.031607 2.986668 0.033774 16 1 0 0.848477 2.052193 1.306785 17 6 0 0.613921 -0.609708 1.593902 18 1 0 1.205105 0.143703 2.100878 19 1 0 0.850819 -1.614355 1.919261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351687 0.000000 3 C 2.460286 1.464200 0.000000 4 C 2.855408 2.505986 1.468447 0.000000 5 C 2.431467 2.826431 2.511272 1.463569 0.000000 6 C 1.451733 2.438631 2.866342 2.460272 1.351102 7 H 1.090017 2.135465 3.460919 3.944332 3.391899 8 H 2.133077 1.089745 2.184682 3.479832 3.916075 9 H 3.435549 3.916727 3.483299 2.183508 1.090483 10 H 2.182110 3.396718 3.953125 3.460786 2.136653 11 O 4.892489 4.220649 3.032237 2.696699 3.741184 12 S 4.676267 3.775006 2.828942 3.189188 4.276830 13 O 4.439102 3.668098 3.262756 3.838286 4.599808 14 C 4.212903 3.765995 2.469376 1.359748 2.449135 15 H 4.864591 4.641385 3.462099 2.146396 2.706096 16 H 4.923874 4.220977 2.778608 2.164281 3.458741 17 C 3.690401 2.455856 1.365803 2.478793 3.776098 18 H 4.605246 3.449841 2.159422 2.790178 4.231291 19 H 4.043926 2.699309 2.144032 3.470841 4.648977 6 7 8 9 10 6 C 0.000000 7 H 2.181391 0.000000 8 H 3.439990 2.491175 0.000000 9 H 2.133327 4.305354 5.006265 0.000000 10 H 1.087962 2.461988 4.306786 2.495591 0.000000 11 O 4.690663 5.893453 4.840052 4.076830 5.603429 12 S 4.895580 5.558856 4.102536 4.893287 5.865527 13 O 4.865816 5.118412 3.824909 5.314018 5.733541 14 C 3.684645 5.301362 4.641115 2.648896 4.582708 15 H 4.048675 5.926568 5.587640 2.451107 4.770820 16 H 4.612671 6.007469 4.924800 3.721207 5.569844 17 C 4.228072 4.587690 2.657088 4.648245 5.313991 18 H 4.932569 5.560284 3.710624 4.935863 6.014832 19 H 4.872685 4.762327 2.441744 5.595589 5.931466 11 12 13 14 15 11 O 0.000000 12 S 1.440228 0.000000 13 O 2.605863 1.422828 0.000000 14 C 2.182610 3.166502 4.200117 0.000000 15 H 2.620750 3.871076 4.869820 1.082890 0.000000 16 H 2.176766 3.055385 4.316034 1.084377 1.807858 17 C 2.914747 2.377705 3.070583 2.903833 3.972987 18 H 2.785556 2.558084 3.627159 2.702235 3.726235 19 H 3.735166 2.837611 3.206586 3.984666 5.050064 16 17 18 19 16 H 0.000000 17 C 2.687595 0.000000 18 H 2.097642 1.083583 0.000000 19 H 3.717352 1.082264 1.802574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396903 0.8038131 0.6844830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3110709437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000413 0.000197 0.000286 Rot= 1.000000 -0.000033 0.000033 -0.000056 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585044688626E-02 A.U. after 15 cycles NFock= 14 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076444 -0.000025492 -0.000202630 2 6 0.000096011 -0.000031658 0.000029248 3 6 -0.000598991 0.000241350 0.000124291 4 6 -0.000775638 -0.000034375 0.000300606 5 6 -0.000215973 0.000141144 0.000114706 6 6 -0.000115930 -0.000249304 -0.000132978 7 1 0.000009862 -0.000009759 -0.000023328 8 1 0.000004685 -0.000009590 -0.000016453 9 1 -0.000033776 -0.000001668 -0.000011043 10 1 0.000009033 -0.000025665 -0.000028941 11 8 0.002672605 -0.000098657 -0.001291381 12 16 0.001874783 -0.000934315 -0.002515632 13 8 0.000339299 -0.000630796 -0.000206633 14 6 -0.001370726 0.001319907 0.001515643 15 1 -0.000315403 0.000088896 0.000353550 16 1 -0.000247642 0.000109848 -0.000150229 17 6 -0.000979016 0.000211946 0.001905496 18 1 -0.000130599 -0.000085716 0.000015944 19 1 -0.000146140 0.000023902 0.000219764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672605 RMS 0.000754275 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 = 0.000004951 at pt 47 Maximum DWI gradient std dev = 0.129495619 at pt 27 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 0.53119 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555904 -1.165498 -0.213064 2 6 0 -1.471325 -1.395103 0.559033 3 6 0 -0.533574 -0.325219 0.910195 4 6 0 -0.811536 1.018704 0.379925 5 6 0 -1.986452 1.183928 -0.479141 6 6 0 -2.821304 0.157782 -0.750394 7 1 0 -3.259219 -1.960036 -0.462277 8 1 0 -1.255709 -2.387123 0.955346 9 1 0 -2.161286 2.181609 -0.883248 10 1 0 -3.702415 0.281840 -1.376540 11 8 0 1.773566 1.129132 -0.451038 12 16 0 2.038858 -0.273618 -0.290686 13 8 0 1.781316 -1.382392 -1.142190 14 6 0 0.039444 2.056866 0.579599 15 1 0 -0.058460 3.001241 0.058881 16 1 0 0.847224 2.054610 1.302178 17 6 0 0.602826 -0.607844 1.607773 18 1 0 1.203208 0.146678 2.101227 19 1 0 0.839579 -1.611186 1.936583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350986 0.000000 3 C 2.461218 1.465382 0.000000 4 C 2.857480 2.508757 1.471250 0.000000 5 C 2.432052 2.827466 2.513689 1.464828 0.000000 6 C 1.452663 2.438953 2.867848 2.461295 1.350383 7 H 1.089977 2.135132 3.462000 3.946308 3.391863 8 H 2.132617 1.089798 2.185170 3.482536 3.917160 9 H 3.436276 3.917791 3.485695 2.183983 1.090521 10 H 2.182419 3.396519 3.954647 3.461982 2.136263 11 O 4.905737 4.233358 3.048112 2.717617 3.760522 12 S 4.681166 3.781685 2.839399 3.200713 4.285216 13 O 4.440922 3.670694 3.269345 3.847723 4.606703 14 C 4.212811 3.768147 2.472240 1.357136 2.446877 15 H 4.865479 4.644801 3.466382 2.144912 2.703562 16 H 4.924056 4.222375 2.779179 2.162206 3.458454 17 C 3.688359 2.453922 1.363047 2.480662 3.777567 18 H 4.605287 3.450880 2.158160 2.789714 4.231798 19 H 4.043381 2.699003 2.143067 3.473570 4.651327 6 7 8 9 10 6 C 0.000000 7 H 2.181727 0.000000 8 H 3.440520 2.491207 0.000000 9 H 2.132874 4.305333 5.007376 0.000000 10 H 1.088029 2.461363 4.306673 2.495503 0.000000 11 O 4.705950 5.905252 4.849584 4.096043 5.617902 12 S 4.900879 5.562650 4.107758 4.901069 5.869398 13 O 4.869265 5.118881 3.825266 5.321021 5.735494 14 C 3.682294 5.301150 4.644098 2.645505 4.580252 15 H 4.046418 5.927119 5.592095 2.445666 4.768017 16 H 4.611844 6.007791 4.926623 3.720665 5.569332 17 C 4.227505 4.585730 2.654364 4.650435 5.313451 18 H 4.932399 5.560850 3.712070 4.936381 6.014838 19 H 4.873516 4.761972 2.440315 5.598387 5.932120 11 12 13 14 15 11 O 0.000000 12 S 1.436593 0.000000 13 O 2.604900 1.421537 0.000000 14 C 2.220378 3.191584 4.222223 0.000000 15 H 2.668544 3.904567 4.903426 1.082856 0.000000 16 H 2.188238 3.062328 4.319774 1.083804 1.806145 17 C 2.937077 2.403756 3.090479 2.911223 3.982695 18 H 2.793668 2.568308 3.632081 2.705276 3.729814 19 H 3.752654 2.861484 3.227702 3.992021 5.060309 16 17 18 19 16 H 0.000000 17 C 2.691055 0.000000 18 H 2.098907 1.083170 0.000000 19 H 3.720294 1.082065 1.802614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304664 0.8001072 0.6820892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9084099800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000555 0.000255 0.000414 Rot= 1.000000 -0.000041 0.000054 -0.000072 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) = -0.627761511060E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013044 -0.000114886 -0.000215270 2 6 0.000013342 -0.000046340 -0.000030137 3 6 -0.000480533 0.000236205 0.000310566 4 6 -0.000727278 0.000232565 0.000415485 5 6 -0.000412309 0.000106707 0.000124661 6 6 -0.000119158 -0.000198303 -0.000178625 7 1 0.000014416 -0.000013501 -0.000027980 8 1 0.000006749 -0.000004766 -0.000015485 9 1 -0.000040014 -0.000001269 -0.000000267 10 1 0.000010513 -0.000026069 -0.000030127 11 8 0.003255691 -0.000427727 -0.001441732 12 16 0.002222039 -0.000835884 -0.003055614 13 8 0.000415737 -0.000766570 -0.000257610 14 6 -0.002006467 0.001424615 0.001729254 15 1 -0.000290319 0.000006646 0.000367232 16 1 -0.000159858 0.000097364 -0.000084707 17 6 -0.001449685 0.000326534 0.002136667 18 1 -0.000095222 -0.000031300 0.000041227 19 1 -0.000144598 0.000035981 0.000212461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255691 RMS 0.000901359 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 = 0.000003791 at pt 35 Maximum DWI gradient std dev = 0.064284008 at pt 28 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.79687 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555550 -1.166814 -0.214194 2 6 0 -1.471986 -1.395561 0.558398 3 6 0 -0.535451 -0.324316 0.913486 4 6 0 -0.815146 1.022024 0.382985 5 6 0 -1.990070 1.184314 -0.478648 6 6 0 -2.822011 0.157174 -0.751656 7 1 0 -3.257980 -1.961578 -0.464956 8 1 0 -1.255207 -2.387605 0.954134 9 1 0 -2.165409 2.181822 -0.883021 10 1 0 -3.702200 0.279444 -1.379526 11 8 0 1.790065 1.126010 -0.457832 12 16 0 2.044422 -0.275167 -0.298341 13 8 0 1.783430 -1.386305 -1.143556 14 6 0 0.024446 2.064648 0.590989 15 1 0 -0.081923 3.013293 0.080726 16 1 0 0.844572 2.057529 1.299058 17 6 0 0.591614 -0.605681 1.621526 18 1 0 1.200628 0.149522 2.102612 19 1 0 0.828966 -1.608041 1.952277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350309 0.000000 3 C 2.462166 1.466544 0.000000 4 C 2.859482 2.511359 1.473869 0.000000 5 C 2.432592 2.828362 2.515933 1.466013 0.000000 6 C 1.453550 2.439219 2.869300 2.462292 1.349695 7 H 1.089927 2.134808 3.463076 3.948205 3.391817 8 H 2.132186 1.089841 2.185604 3.485030 3.918099 9 H 3.436990 3.918698 3.487826 2.184288 1.090543 10 H 2.182766 3.396328 3.956100 3.463084 2.135828 11 O 4.919427 4.246413 3.064634 2.739509 3.780642 12 S 4.686347 3.788721 2.850734 3.213103 4.294149 13 O 4.442818 3.673481 3.276652 3.857845 4.614053 14 C 4.212724 3.770068 2.474800 1.354712 2.444869 15 H 4.866118 4.647412 3.469699 2.143392 2.701682 16 H 4.924138 4.223606 2.779624 2.160121 3.458024 17 C 3.686377 2.452059 1.360427 2.482414 3.778876 18 H 4.605345 3.451775 2.156969 2.789574 4.232523 19 H 4.042675 2.698597 2.142118 3.476064 4.653343 6 7 8 9 10 6 C 0.000000 7 H 2.182058 0.000000 8 H 3.441002 2.491268 0.000000 9 H 2.132506 4.305375 5.008320 0.000000 10 H 1.088074 2.460884 4.306611 2.495453 0.000000 11 O 4.721887 5.917433 4.859302 4.115982 5.633043 12 S 4.906585 5.566615 4.113227 4.909310 5.873689 13 O 4.872986 5.119301 3.825731 5.328484 5.737817 14 C 3.680145 5.300928 4.646713 2.642329 4.577966 15 H 4.044547 5.927432 5.595457 2.441530 4.765782 16 H 4.610922 6.007986 4.928210 3.719799 5.568620 17 C 4.226910 4.583802 2.651681 4.652323 5.312871 18 H 4.932396 5.561325 3.713104 4.937050 6.014972 19 H 4.874101 4.761421 2.438808 5.600737 5.932535 11 12 13 14 15 11 O 0.000000 12 S 1.432979 0.000000 13 O 2.604225 1.420259 0.000000 14 C 2.257981 3.216510 4.244024 0.000000 15 H 2.712236 3.934336 4.933039 1.082410 0.000000 16 H 2.201896 3.071284 4.325252 1.083521 1.804497 17 C 2.959521 2.430180 3.110542 2.917934 3.990575 18 H 2.803005 2.580101 3.638135 2.708526 3.732846 19 H 3.769266 2.884296 3.247206 3.998624 5.068446 16 17 18 19 16 H 0.000000 17 C 2.694561 0.000000 18 H 2.100706 1.082901 0.000000 19 H 3.723350 1.081876 1.802709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214380 0.7962526 0.6796085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5041162571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000456 0.000199 0.000332 Rot= 1.000000 -0.000031 0.000047 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675810145685E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028640 -0.000107176 -0.000283451 2 6 0.000033906 -0.000004942 -0.000001790 3 6 -0.000692304 0.000338997 0.000314414 4 6 -0.000930460 0.000120143 0.000489493 5 6 -0.000461210 0.000129994 0.000199783 6 6 -0.000156751 -0.000259013 -0.000189987 7 1 0.000021821 -0.000021196 -0.000042762 8 1 0.000008766 -0.000006533 -0.000020936 9 1 -0.000063139 0.000000775 0.000002046 10 1 0.000009994 -0.000037385 -0.000044175 11 8 0.003509980 -0.000234958 -0.001483902 12 16 0.002498187 -0.001095373 -0.003340978 13 8 0.000465850 -0.000908928 -0.000314253 14 6 -0.001899694 0.001366209 0.001777992 15 1 -0.000395836 0.000168690 0.000391681 16 1 -0.000178466 0.000107236 -0.000036155 17 6 -0.001420165 0.000411955 0.002230145 18 1 -0.000127424 -0.000016565 0.000066562 19 1 -0.000194415 0.000048071 0.000286273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509980 RMS 0.000963907 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 = 0.000002371 at pt 35 Maximum DWI gradient std dev = 0.068842441 at pt 57 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 1.06248 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555125 -1.168100 -0.215716 2 6 0 -1.472525 -1.395731 0.557911 3 6 0 -0.537848 -0.323015 0.916331 4 6 0 -0.819270 1.024862 0.386028 5 6 0 -1.994010 1.184787 -0.477567 6 6 0 -2.822813 0.156234 -0.753019 7 1 0 -3.255899 -1.963601 -0.468679 8 1 0 -1.254292 -2.387935 0.952554 9 1 0 -2.170561 2.182056 -0.882088 10 1 0 -3.701540 0.276512 -1.383445 11 8 0 1.806169 1.123850 -0.464143 12 16 0 2.049983 -0.277206 -0.305882 13 8 0 1.785562 -1.390693 -1.145162 14 6 0 0.010397 2.071970 0.602268 15 1 0 -0.111148 3.028326 0.108691 16 1 0 0.841318 2.060915 1.296783 17 6 0 0.581100 -0.602512 1.634805 18 1 0 1.196403 0.153809 2.104983 19 1 0 0.815699 -1.603011 1.972667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349940 0.000000 3 C 2.462744 1.467244 0.000000 4 C 2.860834 2.513077 1.475531 0.000000 5 C 2.433001 2.828999 2.517306 1.466761 0.000000 6 C 1.454033 2.439346 2.870100 2.462951 1.349336 7 H 1.089907 2.134663 3.463752 3.949507 3.391872 8 H 2.131906 1.089880 2.185978 3.486744 3.918772 9 H 3.437366 3.919364 3.489333 2.184767 1.090574 10 H 2.182833 3.396140 3.956937 3.463892 2.135705 11 O 4.933117 4.259428 3.081160 2.761435 3.800692 12 S 4.691359 3.795432 2.862303 3.225947 4.303578 13 O 4.444657 3.676359 3.284497 3.868410 4.622115 14 C 4.212962 3.771733 2.476926 1.353344 2.443519 15 H 4.867058 4.650530 3.473592 2.142946 2.699538 16 H 4.924431 4.224713 2.780282 2.158803 3.457601 17 C 3.685136 2.450770 1.358812 2.483712 3.779914 18 H 4.605111 3.452199 2.155895 2.788633 4.232165 19 H 4.042354 2.698235 2.141571 3.477968 4.655098 6 7 8 9 10 6 C 0.000000 7 H 2.182228 0.000000 8 H 3.441226 2.491264 0.000000 9 H 2.132145 4.305269 5.009020 0.000000 10 H 1.088147 2.460386 4.306413 2.495266 0.000000 11 O 4.737848 5.929327 4.868890 4.136286 5.647828 12 S 4.912428 5.569814 4.117896 4.918636 5.877735 13 O 4.876871 5.118807 3.825652 5.337101 5.739742 14 C 3.678848 5.301080 4.648966 2.640456 4.576592 15 H 4.042843 5.928082 5.599533 2.437006 4.763388 16 H 4.610353 6.008392 4.929741 3.719351 5.568238 17 C 4.226585 4.582551 2.649881 4.654053 5.312582 18 H 4.931762 5.561489 3.714089 4.936885 6.014485 19 H 4.874739 4.761104 2.437540 5.603045 5.933089 11 12 13 14 15 11 O 0.000000 12 S 1.430892 0.000000 13 O 2.605214 1.419212 0.000000 14 C 2.293679 3.240876 4.265531 0.000000 15 H 2.762476 3.971008 4.969646 1.083056 0.000000 16 H 2.215827 3.081594 4.332238 1.083006 1.804061 17 C 2.981058 2.455546 3.130522 2.923130 3.998902 18 H 2.813042 2.593578 3.646373 2.710001 3.736004 19 H 3.788779 2.910842 3.272089 4.003997 5.077671 16 17 18 19 16 H 0.000000 17 C 2.697372 0.000000 18 H 2.101506 1.082444 0.000000 19 H 3.725833 1.081752 1.802459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6123772 0.7924017 0.6770867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0905741389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000683 0.000317 0.000549 Rot= 1.000000 -0.000050 0.000073 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725706880388E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099473 -0.000245260 -0.000245816 2 6 -0.000117043 -0.000040503 -0.000103756 3 6 -0.000260648 0.000190467 0.000557897 4 6 -0.000613262 0.000635489 0.000524670 5 6 -0.000714671 0.000049601 0.000184972 6 6 -0.000129510 -0.000115494 -0.000228896 7 1 0.000025377 -0.000016131 -0.000033399 8 1 0.000010556 0.000006296 -0.000009979 9 1 -0.000044134 0.000000042 0.000023262 10 1 0.000012842 -0.000020834 -0.000024121 11 8 0.003647100 -0.000808812 -0.001377497 12 16 0.002462627 -0.000638261 -0.003406590 13 8 0.000481252 -0.000882325 -0.000323439 14 6 -0.002580996 0.001431491 0.001780932 15 1 -0.000153876 -0.000273830 0.000367236 16 1 -0.000063725 0.000076191 -0.000031962 17 6 -0.001915712 0.000535143 0.002150549 18 1 -0.000033634 0.000041144 0.000056782 19 1 -0.000112014 0.000075585 0.000139155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003647100 RMS 0.001009250 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 = 0.000002644 at pt 32 Maximum DWI gradient std dev = 0.079476500 at pt 28 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 1.32798 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554654 -1.169617 -0.217200 2 6 0 -1.473365 -1.396030 0.557315 3 6 0 -0.540323 -0.321697 0.920386 4 6 0 -0.823685 1.028555 0.389727 5 6 0 -1.998355 1.185220 -0.476627 6 6 0 -2.823838 0.155566 -0.754288 7 1 0 -3.254386 -1.965422 -0.471736 8 1 0 -1.253901 -2.388059 0.951807 9 1 0 -2.175364 2.182527 -0.880838 10 1 0 -3.701939 0.274323 -1.385865 11 8 0 1.823656 1.120380 -0.470515 12 16 0 2.056094 -0.278744 -0.314064 13 8 0 1.787924 -1.394737 -1.146645 14 6 0 -0.004278 2.079042 0.613154 15 1 0 -0.126222 3.034593 0.122511 16 1 0 0.836510 2.064208 1.295958 17 6 0 0.569567 -0.599809 1.648268 18 1 0 1.193360 0.156612 2.107263 19 1 0 0.807338 -1.599992 1.983922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349193 0.000000 3 C 2.463859 1.468529 0.000000 4 C 2.862966 2.515707 1.478200 0.000000 5 C 2.433522 2.829753 2.519584 1.467979 0.000000 6 C 1.455002 2.439575 2.871716 2.464040 1.348594 7 H 1.089825 2.134289 3.464964 3.951496 3.391782 8 H 2.131463 1.089913 2.186328 3.489165 3.919561 9 H 3.438189 3.920095 3.491261 2.184724 1.090568 10 H 2.183346 3.395963 3.958516 3.464958 2.135098 11 O 4.947510 4.273067 3.098805 2.785115 3.822566 12 S 4.697024 3.803250 2.875255 3.239981 4.313719 13 O 4.446632 3.679604 3.293140 3.879857 4.630444 14 C 4.212801 3.773255 2.478968 1.350877 2.441901 15 H 4.867039 4.651265 3.474589 2.140572 2.698894 16 H 4.924151 4.225442 2.780156 2.156404 3.457041 17 C 3.683125 2.449023 1.356102 2.485286 3.780970 18 H 4.605391 3.453181 2.154788 2.789029 4.233387 19 H 4.041430 2.697854 2.140405 3.480080 4.656568 6 7 8 9 10 6 C 0.000000 7 H 2.182612 0.000000 8 H 3.441727 2.491392 0.000000 9 H 2.131925 4.305477 5.009784 0.000000 10 H 1.088143 2.460162 4.306492 2.495341 0.000000 11 O 4.755060 5.942111 4.878883 4.157966 5.664440 12 S 4.918959 5.574131 4.124040 4.927912 5.882991 13 O 4.881161 5.119187 3.826603 5.345570 5.742960 14 C 3.676897 5.300743 4.650939 2.637486 4.574471 15 H 4.041622 5.927790 5.600406 2.435510 4.762357 16 H 4.609183 6.008168 4.930613 3.718039 5.567169 17 C 4.225880 4.580603 2.647250 4.655364 5.311858 18 H 4.932175 5.562078 3.714770 4.937750 6.014960 19 H 4.874958 4.760399 2.436190 5.604534 5.933136 11 12 13 14 15 11 O 0.000000 12 S 1.426902 0.000000 13 O 2.604658 1.417938 0.000000 14 C 2.331248 3.265581 4.286727 0.000000 15 H 2.796054 3.991404 4.989357 1.081055 0.000000 16 H 2.232868 3.093376 4.340023 1.083220 1.801521 17 C 3.003504 2.482658 3.150849 2.928652 4.002617 18 H 2.823307 2.607042 3.653507 2.713381 3.736752 19 H 3.802313 2.930158 3.286963 4.009116 5.080922 16 17 18 19 16 H 0.000000 17 C 2.700439 0.000000 18 H 2.103445 1.082575 0.000000 19 H 3.728339 1.081464 1.802743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6038751 0.7882746 0.6744368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6908391296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000234 0.000079 0.000132 Rot= 1.000000 -0.000005 0.000028 -0.000033 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) = -0.774385506776E-02 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112468 0.000001792 -0.000448382 2 6 0.000176573 0.000122841 0.000134830 3 6 -0.001339685 0.000633293 0.000110429 4 6 -0.001467381 -0.000470772 0.000567283 5 6 -0.000402077 0.000212871 0.000390597 6 6 -0.000240128 -0.000449481 -0.000162677 7 1 0.000037760 -0.000036078 -0.000073293 8 1 0.000012225 -0.000010059 -0.000030840 9 1 -0.000111225 0.000004906 0.000007569 10 1 0.000006219 -0.000058217 -0.000069501 11 8 0.003482365 0.000459226 -0.001367242 12 16 0.002715934 -0.001752468 -0.003380057 13 8 0.000502604 -0.001052037 -0.000389837 14 6 -0.001002189 0.000970517 0.001638772 15 1 -0.000624763 0.000718793 0.000322426 16 1 -0.000283008 0.000134440 0.000089599 17 6 -0.000805683 0.000574075 0.002085692 18 1 -0.000265006 -0.000040271 0.000130853 19 1 -0.000280067 0.000036631 0.000443780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482365 RMS 0.000981341 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 = 0.000003705 at pt 26 Maximum DWI gradient std dev = 0.190307415 at pt 60 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26365 NET REACTION COORDINATE UP TO THIS POINT = 1.59163 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553861 -1.170544 -0.219810 2 6 0 -1.473140 -1.395275 0.557341 3 6 0 -0.543836 -0.319387 0.920850 4 6 0 -0.828616 1.029115 0.391927 5 6 0 -2.002589 1.185956 -0.473865 6 6 0 -2.824634 0.153644 -0.755782 7 1 0 -3.248736 -1.969137 -0.479692 8 1 0 -1.251238 -2.388071 0.948583 9 1 0 -2.184600 2.182899 -0.877079 10 1 0 -3.699327 0.269292 -1.393121 11 8 0 1.836222 1.121504 -0.475057 12 16 0 2.060493 -0.282285 -0.319731 13 8 0 1.789665 -1.399849 -1.148932 14 6 0 -0.014520 2.084882 0.623335 15 1 0 -0.181674 3.063589 0.176569 16 1 0 0.831245 2.070366 1.296116 17 6 0 0.562669 -0.593838 1.658853 18 1 0 1.182481 0.165700 2.113785 19 1 0 0.782825 -1.588443 2.024129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349973 0.000000 3 C 2.462879 1.467405 0.000000 4 C 2.861676 2.514048 1.476251 0.000000 5 C 2.433421 2.829568 2.517786 1.467108 0.000000 6 C 1.453980 2.439258 2.869999 2.463285 1.349409 7 H 1.090018 2.134830 3.464055 3.950470 3.392275 8 H 2.131746 1.089933 2.186467 3.487926 3.919382 9 H 3.437141 3.920085 3.490858 2.186386 1.090690 10 H 2.182173 3.395732 3.957035 3.464780 2.136404 11 O 4.958979 4.283912 3.112781 2.803848 3.839353 12 S 4.700133 3.807173 2.884952 3.251642 4.322976 13 O 4.447704 3.682022 3.301004 3.889667 4.639320 14 C 4.213899 3.774045 2.479757 1.353125 2.442198 15 H 4.869525 4.657719 3.482764 2.145694 2.695237 16 H 4.925492 4.226895 2.782551 2.157986 3.456245 17 C 3.684389 2.449519 1.358059 2.484904 3.781098 18 H 4.603419 3.451302 2.153735 2.784743 4.228656 19 H 4.042694 2.697805 2.141905 3.480292 4.657874 6 7 8 9 10 6 C 0.000000 7 H 2.182266 0.000000 8 H 3.441039 2.491080 0.000000 9 H 2.131251 4.304614 5.009787 0.000000 10 H 1.088422 2.459258 4.305612 2.494511 0.000000 11 O 4.768558 5.950537 4.886336 4.177941 5.675510 12 S 4.923885 5.573058 4.124381 4.940504 5.884890 13 O 4.884636 5.114436 3.824035 5.357684 5.742359 14 C 3.678095 5.302064 4.652156 2.640094 4.576053 15 H 4.040087 5.930083 5.608972 2.428478 4.758772 16 H 4.609725 6.009769 4.933069 3.718973 5.567939 17 C 4.226466 4.581663 2.648398 4.657113 5.312640 18 H 4.928644 5.560516 3.715162 4.934734 6.011753 19 H 4.876118 4.761043 2.435900 5.607640 5.934514 11 12 13 14 15 11 O 0.000000 12 S 1.430052 0.000000 13 O 2.610268 1.417700 0.000000 14 C 2.357924 3.286111 4.305736 0.000000 15 H 2.875450 4.058140 5.056225 1.088765 0.000000 16 H 2.246636 3.107567 4.351922 1.080816 1.807175 17 C 3.019588 2.501067 3.168412 2.929331 4.015966 18 H 2.836026 2.625566 3.669461 2.708784 3.743192 19 H 3.833979 2.971896 3.334308 4.011395 5.097562 16 17 18 19 16 H 0.000000 17 C 2.702164 0.000000 18 H 2.102309 1.080753 0.000000 19 H 3.730848 1.082190 1.801327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951391 0.7850684 0.6721960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2786541328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001847 0.000882 0.001609 Rot= 1.000000 -0.000140 0.000204 -0.000232 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.803465647004E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773759 -0.000984255 0.000058374 2 6 -0.000914956 -0.000364759 -0.000705351 3 6 0.002369630 -0.000888491 0.001778988 4 6 0.001364727 0.003543028 0.000432735 5 6 -0.001875451 -0.000368096 -0.000082244 6 6 0.000057190 0.000668618 -0.000427312 7 1 0.000012866 0.000066477 0.000089746 8 1 0.000010738 0.000056204 0.000050450 9 1 0.000174833 -0.000021067 0.000081159 10 1 0.000046139 0.000104023 0.000128754 11 8 0.003763280 -0.003687559 -0.000922531 12 16 0.001853094 0.001892938 -0.003112753 13 8 0.000441603 -0.000515432 -0.000273119 14 6 -0.006622793 0.002620529 0.001707448 15 1 0.001364807 -0.003292368 0.000357167 16 1 0.000781746 -0.000135900 -0.000176018 17 6 -0.004676852 0.000627298 0.002018047 18 1 0.000689757 0.000340329 -0.000141738 19 1 0.000385881 0.000338484 -0.000861803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006622793 RMS 0.001739798 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 = 0.000051427 at pt 24 Maximum DWI gradient std dev = 0.543952425 at pt 26 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25994 NET REACTION COORDINATE UP TO THIS POINT = 1.85156 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552937 -1.172987 -0.221509 2 6 0 -1.474426 -1.396298 0.556121 3 6 0 -0.545673 -0.318602 0.926654 4 6 0 -0.833324 1.034845 0.396533 5 6 0 -2.008354 1.186263 -0.473064 6 6 0 -2.825985 0.153324 -0.757200 7 1 0 -3.247459 -1.971112 -0.482586 8 1 0 -1.251085 -2.388339 0.948513 9 1 0 -2.189427 2.183895 -0.874676 10 1 0 -3.700830 0.267792 -1.394172 11 8 0 1.854114 1.115247 -0.480709 12 16 0 2.066585 -0.282088 -0.327816 13 8 0 1.792145 -1.402188 -1.149454 14 6 0 -0.033618 2.093062 0.636048 15 1 0 -0.180357 3.057810 0.175978 16 1 0 0.827879 2.071885 1.293918 17 6 0 0.548053 -0.591171 1.674263 18 1 0 1.182762 0.169312 2.112581 19 1 0 0.781430 -1.586016 2.025796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348244 0.000000 3 C 2.465231 1.470138 0.000000 4 C 2.865932 2.519312 1.481752 0.000000 5 C 2.434319 2.830887 2.522551 1.469633 0.000000 6 C 1.456235 2.439847 2.873656 2.465537 1.347671 7 H 1.089736 2.133769 3.466467 3.954323 3.391827 8 H 2.130928 1.089953 2.186754 3.492476 3.920729 9 H 3.439102 3.921249 3.494168 2.185247 1.090573 10 H 2.183721 3.395543 3.960443 3.466638 2.134597 11 O 4.972454 4.296749 3.129787 2.828134 3.863128 12 S 4.705847 3.815962 2.898089 3.266262 4.333853 13 O 4.448973 3.685038 3.309044 3.901576 4.647728 14 C 4.213009 3.775969 2.482493 1.347858 2.439671 15 H 4.866906 4.653837 3.478092 2.137148 2.695462 16 H 4.925001 4.227676 2.781358 2.154147 3.456988 17 C 3.680843 2.447222 1.352572 2.486911 3.782261 18 H 4.604910 3.454613 2.152201 2.785421 4.231190 19 H 4.042151 2.699042 2.139078 3.482935 4.659691 6 7 8 9 10 6 C 0.000000 7 H 2.183182 0.000000 8 H 3.442356 2.491512 0.000000 9 H 2.131250 4.305491 5.010971 0.000000 10 H 1.088205 2.459517 4.306327 2.495129 0.000000 11 O 4.785924 5.962521 4.894900 4.200885 5.692977 12 S 4.930639 5.578156 4.131857 4.949118 5.890888 13 O 4.888825 5.115271 3.825599 5.365484 5.746433 14 C 3.674375 5.300719 4.654332 2.634018 4.571853 15 H 4.038094 5.927130 5.603910 2.429807 4.758497 16 H 4.608544 6.009174 4.933051 3.717456 5.566846 17 C 4.224976 4.578444 2.644508 4.657455 5.310943 18 H 4.930107 5.562658 3.717558 4.934968 6.013026 19 H 4.876865 4.761536 2.436263 5.608116 5.934934 11 12 13 14 15 11 O 0.000000 12 S 1.421642 0.000000 13 O 2.605482 1.415991 0.000000 14 C 2.401416 3.313793 4.328764 0.000000 15 H 2.888574 4.056782 5.053624 1.078859 0.000000 16 H 2.262215 3.115382 4.355348 1.084167 1.799550 17 C 3.043281 2.531757 3.190437 2.936212 4.011297 18 H 2.840891 2.634472 3.671761 2.713032 3.735231 19 H 3.837973 2.981835 3.337297 4.016381 5.090381 16 17 18 19 16 H 0.000000 17 C 2.704595 0.000000 18 H 2.101413 1.083195 0.000000 19 H 3.730689 1.080628 1.802713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5871860 0.7807933 0.6695476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9266063792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000720 0.000378 0.000598 Rot= 1.000000 -0.000016 0.000077 -0.000104 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) = -0.862874574659E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211959 0.000189493 -0.000796298 2 6 0.000570289 0.000271563 0.000331636 3 6 -0.002293521 0.001098756 -0.000502738 4 6 -0.002242453 -0.001522269 0.000571787 5 6 -0.000270804 0.000385089 0.000745876 6 6 -0.000326155 -0.000857022 -0.000157284 7 1 -0.000006673 -0.000020222 -0.000032054 8 1 -0.000007833 -0.000023545 -0.000017765 9 1 -0.000089640 0.000006595 -0.000039188 10 1 -0.000033894 -0.000038759 -0.000025038 11 8 0.003198086 0.001780282 -0.001238971 12 16 0.002772908 -0.002936297 -0.003081189 13 8 0.000495080 -0.001152364 -0.000434710 14 6 0.000322240 0.000511753 0.002203055 15 1 -0.000544632 0.001535242 -0.000272307 16 1 -0.000834179 0.000166351 -0.000031482 17 6 0.000136508 0.001180781 0.002361038 18 1 -0.000509199 -0.000365870 0.000111496 19 1 -0.000124169 -0.000209556 0.000304138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198086 RMS 0.001154631 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= -0.0007764862 Current lowest Hessian eigenvalue = 0.0000337033 Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000038197 at pt 26 Maximum DWI gradient std dev = 0.347698329 at pt 38 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26387 NET REACTION COORDINATE UP TO THIS POINT = 2.11543 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551766 -1.174746 -0.225442 2 6 0 -1.474385 -1.395280 0.555901 3 6 0 -0.551225 -0.314946 0.929063 4 6 0 -0.841135 1.036558 0.400253 5 6 0 -2.015254 1.187120 -0.469204 6 6 0 -2.828136 0.150798 -0.758707 7 1 0 -3.242000 -1.975525 -0.490331 8 1 0 -1.249017 -2.387515 0.946752 9 1 0 -2.201043 2.184711 -0.869057 10 1 0 -3.701830 0.263311 -1.397873 11 8 0 1.871385 1.116867 -0.484259 12 16 0 2.072408 -0.286150 -0.334713 13 8 0 1.794633 -1.408161 -1.152201 14 6 0 -0.044235 2.097956 0.645728 15 1 0 -0.210307 3.073469 0.203276 16 1 0 0.813343 2.078908 1.301075 17 6 0 0.539730 -0.583799 1.685177 18 1 0 1.170902 0.175765 2.122613 19 1 0 0.766936 -1.577517 2.046000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349030 0.000000 3 C 2.464610 1.469216 0.000000 4 C 2.864894 2.517750 1.479950 0.000000 5 C 2.434272 2.830578 2.520861 1.468734 0.000000 6 C 1.455273 2.439507 2.872249 2.464940 1.348537 7 H 1.089879 2.134420 3.465902 3.953471 3.392297 8 H 2.131197 1.089994 2.186954 3.491318 3.920468 9 H 3.438488 3.921081 3.493341 2.186037 1.090682 10 H 2.182945 3.395536 3.959208 3.466229 2.135507 11 O 4.988260 4.311263 3.149064 2.854221 3.887302 12 S 4.710046 3.821401 2.912286 3.283058 4.347136 13 O 4.450230 3.688395 3.321118 3.915870 4.660172 14 C 4.213933 3.775724 2.481817 1.349768 2.440822 15 H 4.869657 4.657463 3.482004 2.141437 2.695993 16 H 4.923462 4.225987 2.780463 2.152968 3.454002 17 C 3.681987 2.447534 1.354316 2.486639 3.782255 18 H 4.603857 3.452580 2.151994 2.784920 4.229887 19 H 4.041714 2.697615 2.139901 3.482493 4.659404 6 7 8 9 10 6 C 0.000000 7 H 2.182787 0.000000 8 H 3.441692 2.491370 0.000000 9 H 2.131250 4.305182 5.010865 0.000000 10 H 1.088363 2.459159 4.305860 2.494752 0.000000 11 O 4.805633 5.975753 4.905649 4.227651 5.711740 12 S 4.938221 5.578633 4.133976 4.965185 5.896952 13 O 4.894403 5.111521 3.824728 5.380923 5.750241 14 C 3.676135 5.301847 4.654199 2.637030 4.573864 15 H 4.039857 5.929975 5.608389 2.429573 4.759349 16 H 4.606591 6.007776 4.932323 3.715803 5.564845 17 C 4.225485 4.579435 2.645426 4.658390 5.311650 18 H 4.928989 5.561406 3.716055 4.935177 6.012071 19 H 4.876269 4.760563 2.434854 5.608994 5.934541 11 12 13 14 15 11 O 0.000000 12 S 1.425212 0.000000 13 O 2.613006 1.415752 0.000000 14 C 2.430845 3.335477 4.348199 0.000000 15 H 2.938441 4.097226 5.093340 1.083960 0.000000 16 H 2.287442 3.139195 4.375059 1.079482 1.800603 17 C 3.061376 2.552969 3.210150 2.934839 4.016740 18 H 2.858695 2.657919 3.690836 2.711561 3.740091 19 H 3.857683 3.006606 3.363529 4.015950 5.097284 16 17 18 19 16 H 0.000000 17 C 2.704147 0.000000 18 H 2.103504 1.080123 0.000000 19 H 3.731824 1.081337 1.800848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5787317 0.7766234 0.6665633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4728383492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001386 0.000507 0.001011 Rot= 1.000000 -0.000088 0.000171 -0.000177 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) = -0.903730914138E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000525015 -0.000598742 -0.000102699 2 6 -0.000462200 -0.000135590 -0.000450757 3 6 0.000756746 -0.000179687 0.001351935 4 6 -0.000034763 0.001774973 0.000677447 5 6 -0.001309462 -0.000227705 0.000024373 6 6 -0.000046416 0.000375397 -0.000178585 7 1 0.000048577 0.000030848 0.000016473 8 1 0.000017230 0.000038886 0.000008030 9 1 0.000042912 -0.000032439 0.000060210 10 1 0.000035417 0.000031244 0.000019110 11 8 0.003312182 -0.002884081 -0.000748800 12 16 0.001887676 0.001194249 -0.002840132 13 8 0.000434869 -0.000394389 -0.000254559 14 6 -0.004256477 0.001189453 0.000712188 15 1 0.000319637 -0.000989693 0.000090065 16 1 0.001143587 -0.000115971 0.000586106 17 6 -0.002940996 0.000293175 0.001055709 18 1 0.000456934 0.000524020 0.000148288 19 1 0.000069532 0.000106050 -0.000174401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256477 RMS 0.001151585 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 = 0.000018150 at pt 22 Maximum DWI gradient std dev = 0.380504947 at pt 28 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26427 NET REACTION COORDINATE UP TO THIS POINT = 2.37970 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550512 -1.176630 -0.227658 2 6 0 -1.475080 -1.395443 0.555062 3 6 0 -0.554440 -0.313028 0.934399 4 6 0 -0.847067 1.041172 0.405531 5 6 0 -2.021037 1.187712 -0.467325 6 6 0 -2.829506 0.150190 -0.759880 7 1 0 -3.238751 -1.978011 -0.495089 8 1 0 -1.247651 -2.387321 0.945616 9 1 0 -2.207242 2.185550 -0.866002 10 1 0 -3.702318 0.261055 -1.400421 11 8 0 1.888743 1.111210 -0.490234 12 16 0 2.079123 -0.287410 -0.342866 13 8 0 1.797304 -1.411468 -1.153826 14 6 0 -0.059451 2.104505 0.656112 15 1 0 -0.221526 3.076744 0.213035 16 1 0 0.812161 2.079681 1.300586 17 6 0 0.528138 -0.580084 1.697226 18 1 0 1.167264 0.181480 2.124756 19 1 0 0.761324 -1.573288 2.053963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347992 0.000000 3 C 2.465865 1.470748 0.000000 4 C 2.867281 2.520686 1.482967 0.000000 5 C 2.434727 2.831260 2.523481 1.470223 0.000000 6 C 1.456554 2.439779 2.874209 2.466191 1.347466 7 H 1.089681 2.133715 3.467151 3.955596 3.391961 8 H 2.130678 1.089990 2.187089 3.493812 3.921146 9 H 3.439415 3.921607 3.495152 2.185514 1.090549 10 H 2.183797 3.395362 3.961072 3.467348 2.134495 11 O 5.001014 4.323340 3.166572 2.879576 3.910595 12 S 4.715666 3.829670 2.927066 3.299669 4.359218 13 O 4.451566 3.691755 3.331359 3.929343 4.669769 14 C 4.213346 3.776752 2.483329 1.346776 2.439352 15 H 4.869248 4.657127 3.481630 2.138202 2.696214 16 H 4.924090 4.226555 2.779703 2.152362 3.456606 17 C 3.679556 2.445861 1.351000 2.487597 3.782681 18 H 4.604364 3.454361 2.150756 2.784302 4.230443 19 H 4.041211 2.698117 2.138437 3.484201 4.660638 6 7 8 9 10 6 C 0.000000 7 H 2.183308 0.000000 8 H 3.442375 2.491515 0.000000 9 H 2.131002 4.305442 5.011380 0.000000 10 H 1.088294 2.459255 4.306178 2.494903 0.000000 11 O 4.822670 5.986193 4.913080 4.251176 5.728103 12 S 4.945709 5.582212 4.139715 4.976156 5.902906 13 O 4.899116 5.110456 3.825140 5.390526 5.753606 14 C 3.673906 5.300958 4.655333 2.633705 4.571446 15 H 4.038916 5.929219 5.607638 2.429324 4.758913 16 H 4.607624 6.008262 4.931829 3.717809 5.566270 17 C 4.224269 4.577107 2.642811 4.658452 5.310338 18 H 4.929125 5.562370 3.717650 4.934391 6.012157 19 H 4.876695 4.760469 2.434556 5.609585 5.934786 11 12 13 14 15 11 O 0.000000 12 S 1.419190 0.000000 13 O 2.610100 1.414421 0.000000 14 C 2.469049 3.360463 4.368694 0.000000 15 H 2.968357 4.113337 5.107644 1.080663 0.000000 16 H 2.303042 3.147896 4.379814 1.084283 1.801502 17 C 3.081672 2.579378 3.229625 2.938741 4.017115 18 H 2.867595 2.672172 3.699126 2.712889 3.737106 19 H 3.866593 3.022394 3.374811 4.019182 5.096843 16 17 18 19 16 H 0.000000 17 C 2.704135 0.000000 18 H 2.099648 1.082240 0.000000 19 H 3.730194 1.080782 1.802502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5715014 0.7723839 0.6638296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1075514674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000240 0.000159 0.000150 Rot= 1.000000 -0.000026 0.000011 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944159552080E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079020 0.000050037 -0.000609819 2 6 0.000327903 0.000203672 0.000195463 3 6 -0.001765815 0.000801981 -0.000225091 4 6 -0.001797408 -0.000897290 0.000511817 5 6 -0.000461012 0.000290554 0.000658647 6 6 -0.000315305 -0.000577693 -0.000107059 7 1 0.000019376 -0.000025620 -0.000058306 8 1 0.000007073 -0.000017346 -0.000025173 9 1 -0.000093944 0.000021995 -0.000005977 10 1 0.000000572 -0.000043077 -0.000043909 11 8 0.002785913 0.001219035 -0.000921278 12 16 0.002338571 -0.002377281 -0.002479305 13 8 0.000432855 -0.000867688 -0.000405359 14 6 0.000324099 0.000858299 0.001559118 15 1 -0.000314173 0.000568061 0.000102988 16 1 -0.000965877 0.000206880 -0.000233812 17 6 0.000045191 0.000790259 0.001706948 18 1 -0.000338821 -0.000181742 0.000089887 19 1 -0.000150178 -0.000023037 0.000290220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785913 RMS 0.000906873 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 = 0.000012176 at pt 25 Maximum DWI gradient std dev = 0.295972223 at pt 58 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 2.64461 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549212 -1.178462 -0.231430 2 6 0 -1.475247 -1.394676 0.554762 3 6 0 -0.560202 -0.309525 0.938020 4 6 0 -0.855219 1.043474 0.410001 5 6 0 -2.028163 1.188615 -0.463532 6 6 0 -2.831690 0.148058 -0.761211 7 1 0 -3.233074 -1.982239 -0.503299 8 1 0 -1.245270 -2.386809 0.943315 9 1 0 -2.218113 2.186515 -0.860568 10 1 0 -3.702701 0.256804 -1.404736 11 8 0 1.906862 1.111275 -0.493659 12 16 0 2.085255 -0.291290 -0.349806 13 8 0 1.799647 -1.416396 -1.156954 14 6 0 -0.070400 2.109619 0.664744 15 1 0 -0.242978 3.086021 0.231233 16 1 0 0.796042 2.088035 1.308631 17 6 0 0.519514 -0.573182 1.707987 18 1 0 1.157092 0.189492 2.132347 19 1 0 0.748592 -1.564468 2.073587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348424 0.000000 3 C 2.465528 1.470288 0.000000 4 C 2.866713 2.519913 1.482041 0.000000 5 C 2.434834 2.831260 2.522635 1.469669 0.000000 6 C 1.456063 2.439622 2.873400 2.465755 1.347971 7 H 1.089787 2.134170 3.466932 3.955154 3.392301 8 H 2.130820 1.090041 2.187339 3.493337 3.921199 9 H 3.439260 3.921727 3.494826 2.185949 1.090652 10 H 2.183386 3.395376 3.960371 3.467027 2.134997 11 O 5.016798 4.337930 3.186657 2.906938 3.935901 12 S 4.720103 3.835737 2.942324 3.317422 4.373015 13 O 4.452616 3.695318 3.344094 3.943935 4.681779 14 C 4.214156 3.777006 2.483313 1.348147 2.440102 15 H 4.870173 4.658304 3.482802 2.139812 2.696244 16 H 4.922653 4.225677 2.779396 2.150652 3.453354 17 C 3.680324 2.446191 1.352091 2.487616 3.782867 18 H 4.603850 3.453631 2.150473 2.783012 4.228793 19 H 4.041981 2.698354 2.139471 3.484406 4.661203 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442047 2.491533 0.000000 9 H 2.131116 4.305380 5.011558 0.000000 10 H 1.088398 2.458953 4.305927 2.494775 0.000000 11 O 4.842856 5.999072 4.923152 4.278573 5.746946 12 S 4.953648 5.582785 4.141951 4.991931 5.908784 13 O 4.904428 5.106440 3.824180 5.404740 5.756461 14 C 3.675023 5.301899 4.655726 2.635368 4.572668 15 H 4.039554 5.930216 5.609234 2.429465 4.759259 16 H 4.605236 6.006995 4.932001 3.714869 5.563673 17 C 4.224654 4.577897 2.643564 4.659185 5.310841 18 H 4.927959 5.562068 3.717858 4.933321 6.011080 19 H 4.877217 4.761149 2.435004 5.610747 5.935468 11 12 13 14 15 11 O 0.000000 12 S 1.421163 0.000000 13 O 2.615450 1.413833 0.000000 14 C 2.499631 3.382384 4.387305 0.000000 15 H 3.007807 4.143007 5.135284 1.082163 0.000000 16 H 2.331573 3.173905 4.400838 1.079711 1.798978 17 C 3.099899 2.601061 3.249252 2.938328 4.018950 18 H 2.882316 2.693274 3.716350 2.710624 3.736885 19 H 3.884835 3.046389 3.400447 4.019266 5.099463 16 17 18 19 16 H 0.000000 17 C 2.705186 0.000000 18 H 2.100793 1.080860 0.000000 19 H 3.732049 1.081105 1.801861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5635773 0.7681184 0.6608170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6740976153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001094 0.000448 0.000795 Rot= 1.000000 -0.000025 0.000157 -0.000140 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) = -0.979491171273E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352063 -0.000407195 -0.000210048 2 6 -0.000300938 -0.000018879 -0.000238477 3 6 0.000313655 -0.000060281 0.001086821 4 6 -0.000185894 0.001265014 0.000604772 5 6 -0.001058053 -0.000117678 0.000139012 6 6 -0.000112128 0.000164569 -0.000153740 7 1 0.000065136 0.000012656 -0.000015339 8 1 0.000016807 0.000042045 0.000005045 9 1 -0.000030362 -0.000024073 0.000067089 10 1 0.000012250 0.000004259 0.000024275 11 8 0.002748871 -0.001833483 -0.000582006 12 16 0.001804303 0.000508604 -0.002137114 13 8 0.000347067 -0.000518745 -0.000410221 14 6 -0.003093049 0.000388356 0.000436449 15 1 -0.000013946 -0.000200488 0.000013463 16 1 0.000987698 -0.000107713 0.000572144 17 6 -0.001959761 0.000583106 0.000848564 18 1 0.000120694 0.000156359 0.000053997 19 1 -0.000014414 0.000163565 -0.000104689 ------------------------------------------------------------------- Cartesian Forces: Max 0.003093049 RMS 0.000849507 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 = 0.000007573 at pt 23 Maximum DWI gradient std dev = 0.311564472 at pt 28 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 2.90980 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547829 -1.180329 -0.234321 2 6 0 -1.476028 -1.394259 0.554381 3 6 0 -0.564365 -0.306943 0.943026 4 6 0 -0.862080 1.047709 0.415302 5 6 0 -2.035130 1.189475 -0.460384 6 6 0 -2.833639 0.147075 -0.762241 7 1 0 -3.228570 -1.985413 -0.509548 8 1 0 -1.243933 -2.386006 0.942601 9 1 0 -2.227137 2.187738 -0.855275 10 1 0 -3.703856 0.254111 -1.406988 11 8 0 1.924787 1.106680 -0.499296 12 16 0 2.092476 -0.293423 -0.357326 13 8 0 1.802422 -1.420184 -1.159241 14 6 0 -0.084211 2.115292 0.673817 15 1 0 -0.259073 3.092503 0.244470 16 1 0 0.794567 2.089029 1.308549 17 6 0 0.509292 -0.568315 1.718174 18 1 0 1.151033 0.194654 2.136772 19 1 0 0.741819 -1.559022 2.081522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347804 0.000000 3 C 2.466390 1.471200 0.000000 4 C 2.868434 2.521802 1.483985 0.000000 5 C 2.435146 2.831612 2.524278 1.470704 0.000000 6 C 1.456841 2.439736 2.874660 2.466738 1.347342 7 H 1.089641 2.133731 3.467740 3.956697 3.392142 8 H 2.130481 1.090020 2.187308 3.494890 3.921533 9 H 3.439811 3.921989 3.496017 2.185729 1.090566 10 H 2.183841 3.395189 3.961534 3.467885 2.134387 11 O 5.030399 4.350917 3.205386 2.933700 3.960974 12 S 4.725903 3.844122 2.958023 3.335415 4.387111 13 O 4.453953 3.699379 3.355668 3.958441 4.693136 14 C 4.213698 3.777350 2.483998 1.345973 2.439187 15 H 4.870804 4.659191 3.483880 2.138687 2.696797 16 H 4.923491 4.225833 2.778666 2.150980 3.456227 17 C 3.678694 2.445014 1.349781 2.487905 3.782859 18 H 4.603720 3.453991 2.149236 2.782766 4.229246 19 H 4.040832 2.697805 2.137754 3.484800 4.661220 6 7 8 9 10 6 C 0.000000 7 H 2.183422 0.000000 8 H 3.442404 2.491584 0.000000 9 H 2.130916 4.305529 5.011804 0.000000 10 H 1.088316 2.459017 4.306043 2.494794 0.000000 11 O 4.861337 6.009845 4.931401 4.305100 5.764755 12 S 4.962318 5.585654 4.147329 5.006313 5.915999 13 O 4.909885 5.104161 3.825027 5.417273 5.760533 14 C 3.673621 5.301238 4.656059 2.633534 4.571167 15 H 4.039481 5.930572 5.609937 2.429263 4.759234 16 H 4.606868 6.007677 4.931058 3.717873 5.565687 17 C 4.223675 4.576300 2.641839 4.659025 5.309768 18 H 4.927895 5.562069 3.717756 4.933230 6.010966 19 H 4.876644 4.760194 2.433980 5.610498 5.934743 11 12 13 14 15 11 O 0.000000 12 S 1.417238 0.000000 13 O 2.614487 1.413078 0.000000 14 C 2.535659 3.406337 4.406708 0.000000 15 H 3.043998 4.166106 5.156017 1.081598 0.000000 16 H 2.347490 3.183675 4.406851 1.084355 1.802604 17 C 3.118719 2.624831 3.267626 2.940183 4.020420 18 H 2.894709 2.710177 3.727695 2.711995 3.737209 19 H 3.894355 3.061698 3.412726 4.020515 5.100316 16 17 18 19 16 H 0.000000 17 C 2.703822 0.000000 18 H 2.098017 1.081285 0.000000 19 H 3.729416 1.080551 1.801634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568800 0.7637365 0.6578246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2935310449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000294 0.000181 0.000179 Rot= 1.000000 -0.000039 0.000005 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101184058573E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009813 -0.000005765 -0.000461417 2 6 0.000151065 0.000154546 0.000108391 3 6 -0.001318940 0.000661670 -0.000170547 4 6 -0.001421676 -0.000575064 0.000382911 5 6 -0.000562502 0.000191077 0.000570322 6 6 -0.000249068 -0.000372033 -0.000056483 7 1 0.000040383 -0.000024270 -0.000063703 8 1 0.000011092 -0.000011364 -0.000018381 9 1 -0.000105581 0.000009272 0.000029315 10 1 -0.000012087 -0.000036742 -0.000043705 11 8 0.002374159 0.000705024 -0.000658340 12 16 0.001926594 -0.001879179 -0.001912676 13 8 0.000371566 -0.000589862 -0.000371740 14 6 0.000335832 0.001010458 0.001227784 15 1 -0.000141811 0.000025017 0.000257510 16 1 -0.001030422 0.000192539 -0.000406105 17 6 -0.000169896 0.000556188 0.001257296 18 1 -0.000125566 0.000053404 0.000098191 19 1 -0.000082955 -0.000064915 0.000231378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374159 RMS 0.000725202 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 = 0.000005358 at pt 24 Maximum DWI gradient std dev = 0.304767949 at pt 58 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.17510 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546212 -1.182302 -0.238272 2 6 0 -1.476260 -1.393432 0.554049 3 6 0 -0.569984 -0.303316 0.946639 4 6 0 -0.870346 1.050378 0.419449 5 6 0 -2.043201 1.190494 -0.456134 6 6 0 -2.836260 0.145093 -0.763206 7 1 0 -3.222016 -1.989941 -0.518522 8 1 0 -1.241506 -2.385183 0.940775 9 1 0 -2.240029 2.189195 -0.847748 10 1 0 -3.705286 0.249997 -1.410080 11 8 0 1.943336 1.105539 -0.502118 12 16 0 2.098853 -0.297455 -0.363882 13 8 0 1.804876 -1.424386 -1.162899 14 6 0 -0.095247 2.120413 0.681638 15 1 0 -0.276697 3.099042 0.259257 16 1 0 0.778006 2.097150 1.316166 17 6 0 0.500673 -0.561200 1.728367 18 1 0 1.142100 0.204327 2.142473 19 1 0 0.731123 -1.550010 2.099122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348016 0.000000 3 C 2.466193 1.470991 0.000000 4 C 2.868098 2.521400 1.483454 0.000000 5 C 2.435291 2.831706 2.523808 1.470329 0.000000 6 C 1.456592 2.439635 2.874134 2.466380 1.347627 7 H 1.089739 2.133986 3.467661 3.956473 3.392442 8 H 2.130571 1.090063 2.187497 3.494656 3.921675 9 H 3.439797 3.922193 3.495925 2.186030 1.090646 10 H 2.183590 3.395175 3.961110 3.467661 2.134730 11 O 5.045778 4.365086 3.224988 2.961272 3.987707 12 S 4.730260 3.850350 2.973246 3.353566 4.402171 13 O 4.454829 3.703338 3.368517 3.973045 4.705826 14 C 4.214426 3.777642 2.483961 1.347032 2.440040 15 H 4.871154 4.659203 3.483469 2.138949 2.697198 16 H 4.921536 4.224536 2.777745 2.148697 3.452866 17 C 3.679259 2.445383 1.350522 2.488000 3.783090 18 H 4.603730 3.454234 2.149175 2.781107 4.227461 19 H 4.042221 2.698946 2.139005 3.485402 4.662249 6 7 8 9 10 6 C 0.000000 7 H 2.183357 0.000000 8 H 3.442251 2.491622 0.000000 9 H 2.130960 4.305563 5.012066 0.000000 10 H 1.088419 2.458810 4.305915 2.494731 0.000000 11 O 4.882127 6.021887 4.940678 4.335241 5.784745 12 S 4.970981 5.585702 4.149546 5.024287 5.923028 13 O 4.915604 5.099481 3.824789 5.433097 5.764246 14 C 3.674590 5.302082 4.656335 2.635117 4.572321 15 H 4.040125 5.931070 5.609995 2.430629 4.760143 16 H 4.604046 6.005878 4.930584 3.714773 5.562760 17 C 4.223969 4.576923 2.642423 4.659667 5.310177 18 H 4.926848 5.562482 3.719034 4.931524 6.009981 19 H 4.877758 4.761608 2.435272 5.611902 5.936013 11 12 13 14 15 11 O 0.000000 12 S 1.418340 0.000000 13 O 2.618458 1.412382 0.000000 14 C 2.566528 3.428305 4.424746 0.000000 15 H 3.079333 4.191388 5.178501 1.081224 0.000000 16 H 2.376435 3.209569 4.427351 1.079694 1.798122 17 C 3.135978 2.645987 3.287165 2.939696 4.019946 18 H 2.906548 2.729281 3.743989 2.708589 3.733479 19 H 3.909967 3.083175 3.436496 4.020467 5.100440 16 17 18 19 16 H 0.000000 17 C 2.704376 0.000000 18 H 2.097172 1.081177 0.000000 19 H 3.730549 1.080884 1.802353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5497807 0.7594336 0.6547308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8813245601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000975 0.000416 0.000694 Rot= 1.000000 -0.000014 0.000135 -0.000130 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) = -0.104089384238E-01 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253120 -0.000295156 -0.000248280 2 6 -0.000172326 0.000025303 -0.000141915 3 6 0.000133129 -0.000002600 0.000880222 4 6 -0.000252990 0.000947431 0.000536203 5 6 -0.000896102 -0.000047147 0.000192468 6 6 -0.000156245 0.000062337 -0.000081850 7 1 0.000064207 0.000022325 -0.000016633 8 1 0.000016626 0.000029799 -0.000004358 9 1 -0.000037429 -0.000032165 0.000054876 10 1 0.000000868 -0.000001115 0.000015936 11 8 0.002293272 -0.001373373 -0.000438671 12 16 0.001604313 0.000213987 -0.001571873 13 8 0.000279046 -0.000455360 -0.000453022 14 6 -0.002537073 0.000039063 0.000255399 15 1 -0.000127377 0.000156433 -0.000093141 16 1 0.000981751 -0.000099865 0.000569913 17 6 -0.001336704 0.000670497 0.000602277 18 1 -0.000073288 -0.000038427 0.000014951 19 1 -0.000036797 0.000178034 -0.000072500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537073 RMS 0.000683239 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 = 0.000004800 at pt 23 Maximum DWI gradient std dev = 0.335172969 at pt 28 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 3.44048 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544714 -1.184121 -0.241488 2 6 0 -1.476761 -1.392795 0.553548 3 6 0 -0.574596 -0.300364 0.951231 4 6 0 -0.878018 1.054444 0.424980 5 6 0 -2.051150 1.191525 -0.452017 6 6 0 -2.838778 0.143929 -0.763856 7 1 0 -3.216736 -1.993391 -0.525544 8 1 0 -1.239458 -2.384339 0.939254 9 1 0 -2.250879 2.190519 -0.841142 10 1 0 -3.706947 0.247015 -1.412119 11 8 0 1.961659 1.101199 -0.507456 12 16 0 2.106341 -0.300274 -0.370515 13 8 0 1.807589 -1.428013 -1.165830 14 6 0 -0.108763 2.125965 0.689719 15 1 0 -0.295790 3.106841 0.273093 16 1 0 0.776583 2.099205 1.315336 17 6 0 0.491625 -0.555553 1.736962 18 1 0 1.133862 0.209729 2.148496 19 1 0 0.724535 -1.543644 2.106635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347647 0.000000 3 C 2.466773 1.471549 0.000000 4 C 2.869361 2.522697 1.484759 0.000000 5 C 2.435492 2.831923 2.524885 1.471105 0.000000 6 C 1.457072 2.439706 2.874967 2.467174 1.347241 7 H 1.089596 2.133699 3.468156 3.957575 3.392298 8 H 2.130345 1.090065 2.187496 3.495761 3.921897 9 H 3.440075 3.922315 3.496716 2.185973 1.090550 10 H 2.183876 3.395078 3.961902 3.468387 2.134376 11 O 5.059726 4.378181 3.244185 2.989212 4.014208 12 S 4.736047 3.858252 2.989053 3.372606 4.417786 13 O 4.456055 3.707351 3.380584 3.988201 4.718195 14 C 4.213986 3.777781 2.484444 1.345361 2.439181 15 H 4.871838 4.660479 3.485205 2.138783 2.697315 16 H 4.922900 4.225155 2.777803 2.149875 3.455936 17 C 3.678140 2.444582 1.348822 2.487832 3.782804 18 H 4.602908 3.453591 2.147666 2.780596 4.227397 19 H 4.041154 2.698247 2.137392 3.485140 4.661788 6 7 8 9 10 6 C 0.000000 7 H 2.183526 0.000000 8 H 3.442462 2.491606 0.000000 9 H 2.130757 4.305530 5.012196 0.000000 10 H 1.088388 2.458809 4.305982 2.494665 0.000000 11 O 4.901663 6.032627 4.948646 4.363879 5.803545 12 S 4.980585 5.588008 4.153696 5.040923 5.931170 13 O 4.921514 5.096416 3.824975 5.447050 5.768576 14 C 3.673462 5.301458 4.656563 2.633698 4.571116 15 H 4.039913 5.931451 5.611358 2.429720 4.759678 16 H 4.606189 6.007061 4.930317 3.718099 5.565218 17 C 4.223144 4.575834 2.641485 4.659276 5.309315 18 H 4.926255 5.561648 3.718078 4.931322 6.009393 19 H 4.876968 4.760699 2.434505 5.611279 5.935160 11 12 13 14 15 11 O 0.000000 12 S 1.415561 0.000000 13 O 2.618034 1.411939 0.000000 14 C 2.601926 3.452162 4.443672 0.000000 15 H 3.118964 4.218163 5.201884 1.081977 0.000000 16 H 2.392278 3.219915 4.434007 1.084413 1.803216 17 C 3.153290 2.667196 3.304413 2.940701 4.021948 18 H 2.921310 2.747951 3.757774 2.710002 3.735546 19 H 3.919074 3.097035 3.448971 4.020954 5.101956 16 17 18 19 16 H 0.000000 17 C 2.703092 0.000000 18 H 2.095691 1.080502 0.000000 19 H 3.728164 1.080384 1.801005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436908 0.7550288 0.6515712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4994497119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000390 0.000232 0.000204 Rot= 1.000000 -0.000045 0.000004 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106731177099E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064187 -0.000037776 -0.000348726 2 6 0.000093165 0.000108163 0.000012755 3 6 -0.000985093 0.000551877 -0.000159580 4 6 -0.001180430 -0.000371723 0.000279114 5 6 -0.000612975 0.000114323 0.000509361 6 6 -0.000229789 -0.000239336 -0.000008849 7 1 0.000035022 -0.000020403 -0.000051186 8 1 0.000012303 0.000004709 -0.000014247 9 1 -0.000090462 0.000008932 0.000036787 10 1 -0.000004205 -0.000026215 -0.000024227 11 8 0.002013545 0.000386969 -0.000463976 12 16 0.001586957 -0.001532242 -0.001433507 13 8 0.000314334 -0.000386695 -0.000342236 14 6 0.000382303 0.001030760 0.001006254 15 1 -0.000006028 -0.000245227 0.000277545 16 1 -0.001093777 0.000179738 -0.000491756 17 6 -0.000352127 0.000319098 0.000944186 18 1 0.000080771 0.000243028 0.000124969 19 1 -0.000027700 -0.000087981 0.000147319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013545 RMS 0.000601098 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 = 0.000003864 at pt 23 Maximum DWI gradient std dev = 0.368825081 at pt 28 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 3.70588 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543004 -1.186170 -0.245343 2 6 0 -1.476770 -1.391944 0.552833 3 6 0 -0.580062 -0.296552 0.954781 4 6 0 -0.886518 1.057472 0.428844 5 6 0 -2.060054 1.192567 -0.447508 6 6 0 -2.842038 0.142066 -0.764250 7 1 0 -3.210008 -1.997968 -0.534314 8 1 0 -1.236446 -2.383340 0.937093 9 1 0 -2.264944 2.192113 -0.832760 10 1 0 -3.709534 0.243065 -1.413804 11 8 0 1.980623 1.099191 -0.509544 12 16 0 2.112973 -0.304442 -0.376627 13 8 0 1.810167 -1.431540 -1.170014 14 6 0 -0.119916 2.131122 0.696545 15 1 0 -0.310315 3.111527 0.284188 16 1 0 0.759099 2.107483 1.322683 17 6 0 0.482907 -0.548418 1.746725 18 1 0 1.126115 0.220251 2.153040 19 1 0 0.715581 -1.534861 2.121581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347695 0.000000 3 C 2.466750 1.471574 0.000000 4 C 2.869216 2.522580 1.484556 0.000000 5 C 2.435672 2.832066 2.524730 1.470859 0.000000 6 C 1.457016 2.439641 2.874715 2.466881 1.347360 7 H 1.089686 2.133838 3.468261 3.957523 3.392556 8 H 2.130367 1.090081 2.187655 3.495705 3.922060 9 H 3.440229 3.922569 3.496796 2.186118 1.090639 10 H 2.183760 3.395019 3.961689 3.468145 2.134495 11 O 5.075025 4.391807 3.263351 3.017087 4.042232 12 S 4.740548 3.864300 3.004189 3.391245 4.433984 13 O 4.457052 3.711296 3.393544 4.002953 4.731443 14 C 4.214609 3.778055 2.484356 1.346130 2.440057 15 H 4.871909 4.659832 3.483886 2.138241 2.698031 16 H 4.920441 4.223479 2.776345 2.146981 3.452285 17 C 3.678477 2.444841 1.349264 2.488176 3.783164 18 H 4.603552 3.454685 2.148011 2.779296 4.226099 19 H 4.042559 2.699592 2.138579 3.486011 4.662963 6 7 8 9 10 6 C 0.000000 7 H 2.183578 0.000000 8 H 3.442407 2.491685 0.000000 9 H 2.130828 4.305693 5.012480 0.000000 10 H 1.088426 2.458711 4.305913 2.494643 0.000000 11 O 4.923315 6.044473 4.956845 4.395883 5.824821 12 S 4.990166 5.588114 4.155272 5.060336 5.939452 13 O 4.927869 5.091867 3.824614 5.463619 5.773286 14 C 3.674264 5.302175 4.656702 2.635078 4.572055 15 H 4.040612 5.931703 5.610487 2.431762 4.760876 16 H 4.602863 6.004746 4.929338 3.714556 5.561753 17 C 4.223390 4.576238 2.641707 4.659928 5.309609 18 H 4.925742 5.562763 3.720068 4.929758 6.008860 19 H 4.878192 4.762194 2.435845 5.612663 5.936465 11 12 13 14 15 11 O 0.000000 12 S 1.416111 0.000000 13 O 2.621045 1.411206 0.000000 14 C 2.632831 3.474114 4.461146 0.000000 15 H 3.150858 4.240029 5.220211 1.080502 0.000000 16 H 2.421948 3.246231 4.454545 1.079479 1.797282 17 C 3.169940 2.687985 3.323987 2.940443 4.020374 18 H 2.931224 2.765576 3.773464 2.706547 3.730337 19 H 3.932096 3.115715 3.470358 4.020972 5.100725 16 17 18 19 16 H 0.000000 17 C 2.703683 0.000000 18 H 2.094239 1.081509 0.000000 19 H 3.729182 1.080613 1.802761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5373423 0.7506879 0.6483741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.1030093601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000907 0.000410 0.000601 Rot= 1.000000 -0.000002 0.000119 -0.000127 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) = -0.109112409792E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154598 -0.000181901 -0.000260625 2 6 -0.000029892 0.000076194 -0.000070418 3 6 -0.000074361 0.000044213 0.000646479 4 6 -0.000344863 0.000591657 0.000457656 5 6 -0.000726736 0.000009294 0.000215666 6 6 -0.000188547 -0.000031864 -0.000010507 7 1 0.000057834 0.000025654 -0.000016164 8 1 0.000018155 0.000022395 -0.000010577 9 1 -0.000041289 -0.000039056 0.000047216 10 1 -0.000017649 -0.000006393 0.000010299 11 8 0.001916049 -0.001034982 -0.000325485 12 16 0.001400267 0.000013380 -0.001116534 13 8 0.000221182 -0.000383829 -0.000462700 14 6 -0.002136681 -0.000136729 0.000079478 15 1 -0.000205751 0.000429357 -0.000195289 16 1 0.001057903 -0.000098051 0.000648543 17 6 -0.000758431 0.000764546 0.000395487 18 1 -0.000254016 -0.000215440 -0.000006442 19 1 -0.000047772 0.000151553 -0.000026082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136681 RMS 0.000564862 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 = 0.000004010 at pt 23 Maximum DWI gradient std dev = 0.423715802 at pt 37 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 3.97128 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541407 -1.187954 -0.248776 2 6 0 -1.476749 -1.391103 0.551938 3 6 0 -0.584970 -0.293236 0.958642 4 6 0 -0.895000 1.061385 0.434405 5 6 0 -2.069095 1.193734 -0.442481 6 6 0 -2.845320 0.140712 -0.764306 7 1 0 -3.203981 -2.001749 -0.541891 8 1 0 -1.233278 -2.382422 0.934473 9 1 0 -2.277950 2.193563 -0.824606 10 1 0 -3.712209 0.239775 -1.415009 11 8 0 1.999257 1.094918 -0.514402 12 16 0 2.120566 -0.307927 -0.382101 13 8 0 1.812754 -1.434845 -1.173516 14 6 0 -0.133363 2.136783 0.703711 15 1 0 -0.331618 3.120345 0.297836 16 1 0 0.757532 2.110518 1.321566 17 6 0 0.475175 -0.541971 1.753497 18 1 0 1.115564 0.226101 2.160773 19 1 0 0.709572 -1.527691 2.128309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347557 0.000000 3 C 2.466987 1.471730 0.000000 4 C 2.870003 2.523281 1.485242 0.000000 5 C 2.435782 2.832159 2.525243 1.471375 0.000000 6 C 1.457219 2.439660 2.875073 2.467447 1.347202 7 H 1.089580 2.133702 3.468406 3.958199 3.392486 8 H 2.130266 1.090103 2.187598 3.496328 3.922178 9 H 3.440297 3.922579 3.497188 2.186203 1.090550 10 H 2.183869 3.394985 3.962063 3.468723 2.134402 11 O 5.089174 4.404543 3.282539 3.045994 4.070187 12 S 4.746178 3.871223 3.019558 3.411060 4.451054 13 O 4.458117 3.714826 3.405649 4.018519 4.744742 14 C 4.214236 3.778055 2.484740 1.345027 2.439294 15 H 4.872719 4.661444 3.486171 2.139011 2.697912 16 H 4.922285 4.224416 2.777059 2.149092 3.455745 17 C 3.677793 2.444335 1.348173 2.487597 3.782632 18 H 4.602055 3.453083 2.146310 2.778563 4.225552 19 H 4.041636 2.698815 2.137250 3.485295 4.662199 6 7 8 9 10 6 C 0.000000 7 H 2.183631 0.000000 8 H 3.442489 2.491633 0.000000 9 H 2.130667 4.305590 5.012518 0.000000 10 H 1.088450 2.458670 4.305935 2.494587 0.000000 11 O 4.943975 6.055063 4.963912 4.426935 5.844930 12 S 5.000737 5.589755 4.157543 5.079390 5.948793 13 O 4.934316 5.088021 3.823589 5.479136 5.778225 14 C 3.673430 5.301667 4.656853 2.634052 4.571187 15 H 4.040428 5.932239 5.612374 2.430435 4.760244 16 H 4.605599 6.006396 4.929470 3.718481 5.564810 17 C 4.222686 4.575582 2.641377 4.659342 5.308931 18 H 4.924630 5.561131 3.718234 4.929435 6.007811 19 H 4.877299 4.761366 2.435257 5.611838 5.935586 11 12 13 14 15 11 O 0.000000 12 S 1.414281 0.000000 13 O 2.620861 1.411038 0.000000 14 C 2.667836 3.497969 4.479718 0.000000 15 H 3.192971 4.269492 5.245280 1.082328 0.000000 16 H 2.438054 3.257179 4.461897 1.084495 1.803890 17 C 3.185216 2.706079 3.339722 2.940765 4.022739 18 H 2.948273 2.785933 3.789762 2.708053 3.733834 19 H 3.940214 3.127441 3.482481 4.020994 5.102837 16 17 18 19 16 H 0.000000 17 C 2.702219 0.000000 18 H 2.093676 1.079772 0.000000 19 H 3.726888 1.080309 1.800464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320377 0.7463302 0.6450720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7259166446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000559 0.000304 0.000285 Rot= 1.000000 -0.000052 0.000006 -0.000110 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) = -0.111268995904E-01 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114484 -0.000084834 -0.000235741 2 6 0.000029108 0.000039901 -0.000109872 3 6 -0.000595018 0.000441643 -0.000083755 4 6 -0.000902777 -0.000066556 0.000214081 5 6 -0.000664437 0.000034715 0.000422894 6 6 -0.000215733 -0.000102292 0.000038697 7 1 0.000029969 -0.000005680 -0.000031231 8 1 0.000013026 0.000016409 -0.000013893 9 1 -0.000067462 -0.000002677 0.000038356 10 1 0.000001462 -0.000014363 -0.000006446 11 8 0.001707270 0.000084457 -0.000307322 12 16 0.001290154 -0.001187108 -0.001061400 13 8 0.000268513 -0.000217500 -0.000296247 14 6 0.000352631 0.000976729 0.000805461 15 1 0.000116637 -0.000492016 0.000299301 16 1 -0.001164332 0.000172146 -0.000563064 17 6 -0.000635120 0.000060673 0.000710665 18 1 0.000300328 0.000429673 0.000134980 19 1 0.000021295 -0.000083322 0.000044537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707270 RMS 0.000506340 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 = 0.000003897 at pt 23 Maximum DWI gradient std dev = 0.473622250 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 4.23665 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539716 -1.190014 -0.252347 2 6 0 -1.476362 -1.390308 0.550565 3 6 0 -0.590141 -0.289282 0.962160 4 6 0 -0.903617 1.064828 0.438013 5 6 0 -2.078663 1.194729 -0.437878 6 6 0 -2.849354 0.139053 -0.763893 7 1 0 -3.197365 -2.006181 -0.550085 8 1 0 -1.229269 -2.381450 0.931247 9 1 0 -2.292793 2.195082 -0.815876 10 1 0 -3.716231 0.236105 -1.414881 11 8 0 2.018460 1.092092 -0.515860 12 16 0 2.127449 -0.312113 -0.387858 13 8 0 1.815527 -1.437751 -1.178100 14 6 0 -0.144690 2.141965 0.709490 15 1 0 -0.343543 3.123518 0.305370 16 1 0 0.739149 2.119097 1.328693 17 6 0 0.466207 -0.534997 1.763022 18 1 0 1.109185 0.237204 2.164059 19 1 0 0.702326 -1.519327 2.140428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467223 1.472092 0.000000 4 C 2.870144 2.523569 1.485467 0.000000 5 C 2.435978 2.832350 2.525489 1.471324 0.000000 6 C 1.457386 2.439642 2.875199 2.467292 1.347108 7 H 1.089623 2.133678 3.468752 3.958372 3.392625 8 H 2.130184 1.090108 2.187831 3.496592 3.922375 9 H 3.440554 3.922849 3.497499 2.186211 1.090614 10 H 2.183916 3.394881 3.962171 3.468544 2.134274 11 O 5.104352 4.417392 3.301142 3.073946 4.099150 12 S 4.750948 3.876931 3.034530 3.430072 4.468160 13 O 4.459432 3.718476 3.418616 4.033419 4.758424 14 C 4.214661 3.778302 2.484599 1.345323 2.440074 15 H 4.872451 4.660260 3.484162 2.137634 2.698756 16 H 4.919437 4.222546 2.775184 2.145571 3.451854 17 C 3.677817 2.444419 1.348194 2.488274 3.783157 18 H 4.603308 3.455027 2.146965 2.777691 4.224844 19 H 4.042852 2.700183 2.138176 3.486420 4.663439 6 7 8 9 10 6 C 0.000000 7 H 2.183771 0.000000 8 H 3.442544 2.491701 0.000000 9 H 2.130661 4.305752 5.012800 0.000000 10 H 1.088431 2.458645 4.305913 2.494509 0.000000 11 O 4.966428 6.066737 4.970649 4.460212 5.867507 12 S 5.011339 5.590155 4.158095 5.099781 5.958517 13 O 4.941558 5.083956 3.822394 5.496087 5.784308 14 C 3.673924 5.302119 4.656906 2.635129 4.571779 15 H 4.040970 5.932108 5.610784 2.432850 4.761454 16 H 4.601830 6.003654 4.928240 3.714515 5.560870 17 C 4.222865 4.575654 2.641189 4.660056 5.309092 18 H 4.924689 5.562888 3.720960 4.928158 6.007783 19 H 4.878497 4.762717 2.436480 5.613136 5.936785 11 12 13 14 15 11 O 0.000000 12 S 1.414233 0.000000 13 O 2.622947 1.410262 0.000000 14 C 2.698691 3.519842 4.496645 0.000000 15 H 3.221827 4.288348 5.259985 1.079954 0.000000 16 H 2.468551 3.284007 4.482607 1.079401 1.796740 17 C 3.201594 2.726846 3.359439 2.940961 4.020594 18 H 2.956277 2.801945 3.804526 2.704827 3.727727 19 H 3.950643 3.143338 3.501214 4.021204 5.100714 16 17 18 19 16 H 0.000000 17 C 2.703211 0.000000 18 H 2.091957 1.081917 0.000000 19 H 3.728056 1.080321 1.803190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264112 0.7419661 0.6417821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3453001749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000842 0.000420 0.000491 Rot= 1.000000 0.000006 0.000095 -0.000130 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) = -0.113225668251E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041745 -0.000059812 -0.000288195 2 6 0.000133235 0.000138123 0.000022163 3 6 -0.000353126 0.000090065 0.000362931 4 6 -0.000483086 0.000147612 0.000347195 5 6 -0.000543133 0.000086895 0.000259941 6 6 -0.000231916 -0.000167250 0.000047605 7 1 0.000044000 0.000022919 -0.000018322 8 1 0.000019659 0.000022554 -0.000016328 9 1 -0.000038030 -0.000036289 0.000033102 10 1 -0.000033973 -0.000012764 0.000002809 11 8 0.001600075 -0.000657246 -0.000236796 12 16 0.001215381 -0.000219284 -0.000763728 13 8 0.000174347 -0.000336895 -0.000451766 14 6 -0.001703881 -0.000153903 -0.000008807 15 1 -0.000267918 0.000636494 -0.000260969 16 1 0.001089363 -0.000091772 0.000690748 17 6 -0.000167412 0.000887358 0.000264114 18 1 -0.000436680 -0.000402251 -0.000026697 19 1 -0.000058651 0.000105447 0.000041000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703881 RMS 0.000480002 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 = 0.000004343 at pt 22 Maximum DWI gradient std dev = 0.540417130 at pt 28 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.50199 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538098 -1.191782 -0.255908 2 6 0 -1.475681 -1.389265 0.549144 3 6 0 -0.595214 -0.285643 0.964948 4 6 0 -0.912786 1.068471 0.443201 5 6 0 -2.088800 1.195959 -0.432093 6 6 0 -2.853559 0.137426 -0.763237 7 1 0 -3.190751 -2.010309 -0.557964 8 1 0 -1.224725 -2.380400 0.927370 9 1 0 -2.307923 2.196557 -0.806400 10 1 0 -3.720285 0.232443 -1.414856 11 8 0 2.037399 1.088011 -0.519789 12 16 0 2.134898 -0.316262 -0.391975 13 8 0 1.817848 -1.440636 -1.182115 14 6 0 -0.158127 2.147874 0.715797 15 1 0 -0.366564 3.133125 0.318527 16 1 0 0.736674 2.123335 1.327816 17 6 0 0.459882 -0.527678 1.767914 18 1 0 1.096475 0.243713 2.173298 19 1 0 0.696931 -1.511275 2.146634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347531 0.000000 3 C 2.467058 1.471767 0.000000 4 C 2.870389 2.523596 1.485495 0.000000 5 C 2.436025 2.832335 2.525404 1.471530 0.000000 6 C 1.457290 2.439606 2.875019 2.467577 1.347221 7 H 1.089578 2.133741 3.468508 3.958578 3.392682 8 H 2.130236 1.090130 2.187626 3.496632 3.922386 9 H 3.440475 3.922786 3.497479 2.186433 1.090559 10 H 2.183837 3.394920 3.962064 3.468914 2.134462 11 O 5.118814 4.429587 3.319942 3.103437 4.128542 12 S 4.756252 3.882437 3.048883 3.450128 4.486429 13 O 4.460275 3.721187 3.430271 4.048905 4.772428 14 C 4.214472 3.778237 2.484980 1.344965 2.439527 15 H 4.873434 4.662117 3.486849 2.139322 2.698544 16 H 4.921617 4.223648 2.776467 2.148488 3.455518 17 C 3.677605 2.444205 1.347800 2.487323 3.782424 18 H 4.601284 3.452605 2.145260 2.776795 4.223838 19 H 4.042239 2.699463 2.137334 3.485392 4.662536 6 7 8 9 10 6 C 0.000000 7 H 2.183713 0.000000 8 H 3.442485 2.491674 0.000000 9 H 2.130634 4.305674 5.012765 0.000000 10 H 1.088508 2.458579 4.305902 2.494540 0.000000 11 O 4.988422 6.077384 4.976504 4.493645 5.889318 12 S 5.022785 5.591053 4.157933 5.121002 5.969131 13 O 4.948514 5.079385 3.819730 5.512923 5.790016 14 C 3.673527 5.301864 4.657002 2.634592 4.571381 15 H 4.040986 5.932890 5.613029 2.431356 4.760884 16 H 4.605009 6.005651 4.928598 3.718845 5.564369 17 C 4.222320 4.575481 2.641401 4.659323 5.308635 18 H 4.923140 5.560640 3.718371 4.927689 6.006343 19 H 4.877657 4.762138 2.436134 5.612270 5.936039 11 12 13 14 15 11 O 0.000000 12 S 1.413444 0.000000 13 O 2.623153 1.410340 0.000000 14 C 2.733187 3.543597 4.514859 0.000000 15 H 3.265624 4.319767 5.286102 1.082585 0.000000 16 H 2.485443 3.296111 4.491167 1.084360 1.804293 17 C 3.214435 2.741441 3.373461 2.940657 4.023085 18 H 2.975044 2.823565 3.823115 2.706319 3.732206 19 H 3.957644 3.152830 3.513120 4.020919 5.103278 16 17 18 19 16 H 0.000000 17 C 2.701512 0.000000 18 H 2.092194 1.079181 0.000000 19 H 3.725913 1.080316 1.800091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5219744 0.7377294 0.6383743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9769992952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000821 0.000404 0.000428 Rot= 1.000000 -0.000053 0.000023 -0.000144 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) = -0.114992830161E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175853 -0.000150508 -0.000117084 2 6 -0.000066401 -0.000047604 -0.000255311 3 6 -0.000118237 0.000327207 0.000092461 4 6 -0.000556861 0.000384716 0.000208928 5 6 -0.000718075 -0.000061751 0.000299208 6 6 -0.000198355 0.000055631 0.000080581 7 1 0.000025658 0.000011508 -0.000009035 8 1 0.000010518 0.000022743 -0.000012382 9 1 -0.000039658 -0.000020634 0.000039698 10 1 0.000008813 -0.000003613 0.000008391 11 8 0.001450700 -0.000324421 -0.000174842 12 16 0.001034510 -0.000727096 -0.000790059 13 8 0.000232183 -0.000074433 -0.000240751 14 6 0.000130157 0.000781871 0.000589592 15 1 0.000206920 -0.000683267 0.000313304 16 1 -0.001127371 0.000146972 -0.000593697 17 6 -0.000999436 -0.000171818 0.000509245 18 1 0.000491694 0.000580424 0.000121647 19 1 0.000057389 -0.000045928 -0.000069895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450700 RMS 0.000441982 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 = 0.000005219 at pt 25 Maximum DWI gradient std dev = 0.580797529 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.76730 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536543 -1.193777 -0.259058 2 6 0 -1.474837 -1.388560 0.546965 3 6 0 -0.599969 -0.281604 0.968425 4 6 0 -0.921478 1.072409 0.446778 5 6 0 -2.098914 1.196894 -0.427397 6 6 0 -2.858407 0.136056 -0.761897 7 1 0 -3.184522 -2.014425 -0.565300 8 1 0 -1.219580 -2.379560 0.922699 9 1 0 -2.323186 2.197901 -0.797574 10 1 0 -3.725730 0.229101 -1.412904 11 8 0 2.056551 1.084267 -0.521053 12 16 0 2.142137 -0.320293 -0.397487 13 8 0 1.820985 -1.443054 -1.186842 14 6 0 -0.169791 2.153044 0.720652 15 1 0 -0.377293 3.135510 0.323655 16 1 0 0.718795 2.131766 1.333767 17 6 0 0.450690 -0.521019 1.777082 18 1 0 1.091245 0.254844 2.175485 19 1 0 0.691344 -1.503518 2.155575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347157 0.000000 3 C 2.467609 1.472540 0.000000 4 C 2.870930 2.524403 1.486215 0.000000 5 C 2.436220 2.832565 2.526087 1.471745 0.000000 6 C 1.457704 2.439639 2.875587 2.467660 1.346884 7 H 1.089552 2.133510 3.469135 3.959067 3.392658 8 H 2.130028 1.090143 2.188019 3.497349 3.922628 9 H 3.440785 3.923032 3.498025 2.186305 1.090571 10 H 2.184058 3.394766 3.962567 3.468921 2.134099 11 O 5.133677 4.441423 3.337850 3.131372 4.158046 12 S 4.761531 3.887890 3.063716 3.469601 4.504360 13 O 4.462171 3.724447 3.443132 4.064157 4.786616 14 C 4.214565 3.778396 2.484745 1.344549 2.440032 15 H 4.872847 4.660652 3.484535 2.137214 2.699313 16 H 4.918694 4.221821 2.774341 2.144640 3.451835 17 C 3.677231 2.444068 1.347267 2.488286 3.783045 18 H 4.602863 3.455088 2.145920 2.776310 4.223692 19 H 4.042975 2.700589 2.137729 3.486629 4.663637 6 7 8 9 10 6 C 0.000000 7 H 2.183934 0.000000 8 H 3.442665 2.491679 0.000000 9 H 2.130479 4.305756 5.013026 0.000000 10 H 1.088447 2.458606 4.305920 2.494381 0.000000 11 O 5.011379 6.088735 4.981521 4.527553 5.912824 12 S 5.034530 5.592096 4.157476 5.142030 5.980365 13 O 4.956902 5.076207 3.817361 5.530121 5.797694 14 C 3.673534 5.301893 4.656971 2.635172 4.571469 15 H 4.041172 5.932335 5.611087 2.433673 4.761815 16 H 4.601199 6.002768 4.927304 3.714920 5.560408 17 C 4.222355 4.575126 2.640823 4.660018 5.308595 18 H 4.923624 5.562703 3.721487 4.926753 6.006701 19 H 4.878584 4.763037 2.437019 5.613286 5.936881 11 12 13 14 15 11 O 0.000000 12 S 1.412580 0.000000 13 O 2.624142 1.409544 0.000000 14 C 2.764184 3.565479 4.531407 0.000000 15 H 3.293133 4.337066 5.298799 1.079770 0.000000 16 H 2.515393 3.322007 4.510834 1.079790 1.797007 17 C 3.230659 2.762251 3.393038 2.941369 4.020971 18 H 2.981790 2.838192 3.836746 2.703686 3.726140 19 H 3.965446 3.165904 3.528668 4.021319 5.100833 16 17 18 19 16 H 0.000000 17 C 2.702901 0.000000 18 H 2.090465 1.082127 0.000000 19 H 3.727118 1.080035 1.803373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5171036 0.7333389 0.6349909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6132080125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000758 0.000435 0.000344 Rot= 1.000000 0.000006 0.000055 -0.000138 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) = -0.116619289308E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071351 0.000058635 -0.000319907 2 6 0.000291146 0.000201792 0.000123408 3 6 -0.000669022 0.000141093 0.000033364 4 6 -0.000676499 -0.000365333 0.000198945 5 6 -0.000375038 0.000168161 0.000328117 6 6 -0.000270185 -0.000314223 0.000084878 7 1 0.000025061 0.000013784 -0.000025143 8 1 0.000019705 0.000029937 -0.000021281 9 1 -0.000035186 -0.000023280 0.000017106 10 1 -0.000040799 -0.000018741 -0.000003137 11 8 0.001336485 -0.000175938 -0.000167766 12 16 0.001046037 -0.000562821 -0.000513077 13 8 0.000143577 -0.000299725 -0.000412310 14 6 -0.001114424 0.000053181 0.000027907 15 1 -0.000276743 0.000683540 -0.000251304 16 1 0.000925620 -0.000064332 0.000602955 17 6 0.000339387 0.000939285 0.000206864 18 1 -0.000535037 -0.000504043 -0.000025863 19 1 -0.000062733 0.000039026 0.000116245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336485 RMS 0.000424901 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 = 0.000005370 at pt 27 Maximum DWI gradient std dev = 0.597982960 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 5.03256 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535070 -1.195530 -0.262563 2 6 0 -1.473548 -1.387317 0.545028 3 6 0 -0.605043 -0.277713 0.969977 4 6 0 -0.931045 1.075678 0.451085 5 6 0 -2.109977 1.198086 -0.421175 6 6 0 -2.863588 0.134125 -0.760502 7 1 0 -3.177761 -2.018780 -0.573011 8 1 0 -1.213779 -2.378286 0.917736 9 1 0 -2.340027 2.199276 -0.787297 10 1 0 -3.731339 0.225113 -1.411396 11 8 0 2.076056 1.080610 -0.523384 12 16 0 2.149221 -0.325114 -0.400352 13 8 0 1.822915 -1.445450 -1.191406 14 6 0 -0.182971 2.159177 0.725991 15 1 0 -0.400314 3.145007 0.335443 16 1 0 0.714208 2.137380 1.333524 17 6 0 0.445543 -0.512996 1.780432 18 1 0 1.077594 0.262283 2.185111 19 1 0 0.686474 -1.494732 2.161631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347521 0.000000 3 C 2.467093 1.471769 0.000000 4 C 2.870640 2.523783 1.485662 0.000000 5 C 2.436239 2.832472 2.525492 1.471632 0.000000 6 C 1.457343 2.439550 2.874924 2.467627 1.347251 7 H 1.089574 2.133799 3.468574 3.958810 3.392853 8 H 2.130218 1.090143 2.187624 3.496794 3.922537 9 H 3.440653 3.922949 3.497664 2.186617 1.090573 10 H 2.183828 3.394870 3.962007 3.468998 2.134486 11 O 5.148915 4.453297 3.356107 3.161056 4.188928 12 S 4.766465 3.891847 3.076689 3.489299 4.523421 13 O 4.462873 3.726292 3.454007 4.078990 4.800955 14 C 4.214696 3.778354 2.485177 1.345049 2.439884 15 H 4.873916 4.662373 3.487056 2.139433 2.699245 16 H 4.920730 4.222735 2.775835 2.147735 3.455034 17 C 3.677463 2.444089 1.347563 2.487176 3.782269 18 H 4.600833 3.452445 2.144624 2.775444 4.222448 19 H 4.042843 2.700118 2.137567 3.485591 4.662864 6 7 8 9 10 6 C 0.000000 7 H 2.183772 0.000000 8 H 3.442464 2.491746 0.000000 9 H 2.130653 4.305777 5.012948 0.000000 10 H 1.088547 2.458535 4.305886 2.494508 0.000000 11 O 5.035090 6.100105 4.986362 4.563207 5.936857 12 S 5.046668 5.592411 4.154833 5.164845 5.992157 13 O 4.964276 5.071280 3.813158 5.547740 5.804215 14 C 3.673717 5.302028 4.657027 2.635249 4.571645 15 H 4.041562 5.933313 5.613160 2.432579 4.761613 16 H 4.604193 6.004662 4.927601 3.718879 5.563653 17 C 4.222020 4.575414 2.641383 4.659298 5.308382 18 H 4.921988 5.560444 3.718768 4.926184 6.005171 19 H 4.878009 4.762899 2.436987 5.612627 5.936452 11 12 13 14 15 11 O 0.000000 12 S 1.412993 0.000000 13 O 2.625131 1.409750 0.000000 14 C 2.797757 3.588798 4.548992 0.000000 15 H 3.336424 4.368439 5.324125 1.082417 0.000000 16 H 2.533673 3.336085 4.521191 1.083744 1.803784 17 C 3.241253 2.773741 3.405649 2.940643 4.022991 18 H 3.000422 2.859727 3.856517 2.704859 3.730360 19 H 3.971477 3.173546 3.540732 4.020951 5.103259 16 17 18 19 16 H 0.000000 17 C 2.701185 0.000000 18 H 2.091229 1.079032 0.000000 19 H 3.725422 1.080355 1.800174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5135131 0.7292524 0.6315127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2556718487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001059 0.000474 0.000559 Rot= 1.000000 -0.000043 0.000050 -0.000163 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) = -0.118080635916E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224615 -0.000200556 -0.000012090 2 6 -0.000166507 -0.000122394 -0.000374470 3 6 0.000316387 0.000221128 0.000314678 4 6 -0.000211784 0.000838024 0.000262477 5 6 -0.000727411 -0.000146431 0.000160726 6 6 -0.000177713 0.000194986 0.000115563 7 1 0.000025747 0.000023503 0.000007173 8 1 0.000006569 0.000021545 -0.000009703 9 1 -0.000018827 -0.000041321 0.000044819 10 1 0.000010393 0.000000936 0.000015998 11 8 0.001230438 -0.000878383 -0.000065264 12 16 0.000837405 -0.000097471 -0.000587492 13 8 0.000196238 0.000023747 -0.000203894 14 6 -0.000258433 0.000381430 0.000322452 15 1 0.000207347 -0.000661689 0.000267325 16 1 -0.000869158 0.000097791 -0.000491985 17 6 -0.001224521 -0.000263881 0.000310405 18 1 0.000532736 0.000588126 0.000080765 19 1 0.000066478 0.000020911 -0.000157481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230438 RMS 0.000411175 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 = 0.000005396 at pt 32 Maximum DWI gradient std dev = 0.620203922 at pt 54 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 5.29784 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533724 -1.197376 -0.265332 2 6 0 -1.472303 -1.386653 0.542077 3 6 0 -0.609442 -0.273623 0.973304 4 6 0 -0.939970 1.080062 0.454936 5 6 0 -2.120682 1.199024 -0.416148 6 6 0 -2.869249 0.133051 -0.758252 7 1 0 -3.171921 -2.022561 -0.579643 8 1 0 -1.207610 -2.377561 0.911592 9 1 0 -2.355791 2.200491 -0.778127 10 1 0 -3.738035 0.222005 -1.407938 11 8 0 2.094677 1.075735 -0.524972 12 16 0 2.157054 -0.328867 -0.405551 13 8 0 1.826657 -1.447536 -1.196005 14 6 0 -0.195026 2.164232 0.730019 15 1 0 -0.411804 3.147661 0.339742 16 1 0 0.698394 2.145168 1.337388 17 6 0 0.436502 -0.506541 1.788723 18 1 0 1.072431 0.272947 2.186969 19 1 0 0.682346 -1.487407 2.167502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346978 0.000000 3 C 2.467874 1.472862 0.000000 4 C 2.871509 2.525006 1.486747 0.000000 5 C 2.436407 2.832722 2.526482 1.472080 0.000000 6 C 1.457938 2.439634 2.875830 2.467949 1.346731 7 H 1.089502 2.133385 3.469399 3.959573 3.392704 8 H 2.129922 1.090185 2.188189 3.497903 3.922825 9 H 3.440947 3.923148 3.498354 2.186402 1.090523 10 H 2.184160 3.394684 3.962834 3.469255 2.134020 11 O 5.162998 4.463776 3.373108 3.188937 4.218566 12 S 4.772564 3.897325 3.091568 3.509569 4.542421 13 O 4.465608 3.729313 3.466779 4.094946 4.816009 14 C 4.214338 3.778299 2.484766 1.343889 2.439975 15 H 4.873193 4.661073 3.485060 2.137100 2.699782 16 H 4.918120 4.221162 2.773723 2.144158 3.452140 17 C 3.676770 2.443821 1.346535 2.488166 3.782803 18 H 4.602171 3.454795 2.144858 2.775091 4.222535 19 H 4.043008 2.700865 2.137311 3.486644 4.663596 6 7 8 9 10 6 C 0.000000 7 H 2.184073 0.000000 8 H 3.442760 2.491651 0.000000 9 H 2.130338 4.305767 5.013186 0.000000 10 H 1.088482 2.458584 4.305928 2.494327 0.000000 11 O 5.058026 6.110603 4.989396 4.597372 5.960622 12 S 5.059791 5.594361 4.153670 5.186736 6.005024 13 O 4.974074 5.069155 3.809684 5.565572 5.813612 14 C 3.673161 5.301542 4.656842 2.635284 4.571216 15 H 4.041349 5.932513 5.611453 2.434307 4.762107 16 H 4.600913 6.002026 4.926382 3.715711 5.560331 17 C 4.221866 4.574734 2.640678 4.659789 5.308124 18 H 4.922472 5.562195 3.721608 4.925436 6.005542 19 H 4.878499 4.763252 2.437544 5.613163 5.936803 11 12 13 14 15 11 O 0.000000 12 S 1.411048 0.000000 13 O 2.624693 1.409042 0.000000 14 C 2.828881 3.610725 4.565264 0.000000 15 H 3.364975 4.386426 5.337140 1.080019 0.000000 16 H 2.561578 3.359520 4.538566 1.080491 1.798007 17 C 3.256736 2.794048 3.424413 2.941549 4.021487 18 H 3.007338 2.873977 3.869552 2.702981 3.725477 19 H 3.976655 3.183956 3.553057 4.021269 5.101149 16 17 18 19 16 H 0.000000 17 C 2.702564 0.000000 18 H 2.089714 1.081945 0.000000 19 H 3.726251 1.079820 1.803161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5095443 0.7248185 0.6280246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9102724472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000679 0.000452 0.000203 Rot= 1.000000 0.000003 0.000006 -0.000155 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) = -0.119436147028E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154247 0.000136495 -0.000328737 2 6 0.000391624 0.000241925 0.000194046 3 6 -0.000899262 0.000167204 -0.000255221 4 6 -0.000831471 -0.000794133 0.000031954 5 6 -0.000270428 0.000216304 0.000380823 6 6 -0.000284171 -0.000412141 0.000101684 7 1 0.000011089 0.000009907 -0.000029843 8 1 0.000019128 0.000042402 -0.000026690 9 1 -0.000034795 -0.000008971 0.000006868 10 1 -0.000035820 -0.000020019 -0.000002057 11 8 0.001118538 0.000457284 -0.000116453 12 16 0.000879365 -0.001083301 -0.000354410 13 8 0.000132504 -0.000252964 -0.000336945 14 6 -0.000519128 0.000436659 0.000130041 15 1 -0.000215097 0.000529811 -0.000174885 16 1 0.000625924 -0.000024716 0.000417059 17 6 0.000605990 0.000843803 0.000203157 18 1 -0.000488195 -0.000459139 0.000000358 19 1 -0.000051550 -0.000026411 0.000159252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118538 RMS 0.000416720 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 = 0.000004957 at pt 31 Maximum DWI gradient std dev = 0.593585414 at pt 109 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 5.56301 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532555 -1.199096 -0.268551 2 6 0 -1.470575 -1.385269 0.539686 3 6 0 -0.614303 -0.269617 0.973696 4 6 0 -0.949437 1.082976 0.458010 5 6 0 -2.132314 1.200083 -0.409838 6 6 0 -2.875276 0.130904 -0.756130 7 1 0 -3.165524 -2.026896 -0.586679 8 1 0 -1.200877 -2.376052 0.905795 9 1 0 -2.373746 2.201688 -0.767463 10 1 0 -3.745131 0.217905 -1.404786 11 8 0 2.115316 1.072873 -0.525168 12 16 0 2.163472 -0.334378 -0.407505 13 8 0 1.827929 -1.449445 -1.201160 14 6 0 -0.207658 2.170573 0.734240 15 1 0 -0.433134 3.156172 0.349260 16 1 0 0.691692 2.151985 1.337410 17 6 0 0.432096 -0.498282 1.791052 18 1 0 1.059368 0.281272 2.195694 19 1 0 0.678071 -1.478385 2.173187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347483 0.000000 3 C 2.467144 1.471817 0.000000 4 C 2.870889 2.523982 1.485851 0.000000 5 C 2.436434 2.832585 2.525578 1.471758 0.000000 6 C 1.457426 2.439489 2.874842 2.467678 1.347240 7 H 1.089545 2.133832 3.468650 3.959005 3.392962 8 H 2.130184 1.090149 2.187635 3.496943 3.922653 9 H 3.440852 3.923088 3.497803 2.186769 1.090595 10 H 2.183863 3.394811 3.961936 3.469043 2.134426 11 O 5.179806 4.476046 3.391119 3.218610 4.251099 12 S 4.776998 3.899723 3.102893 3.528202 4.561617 13 O 4.466123 3.730254 3.476563 4.108498 4.830084 14 C 4.214902 3.778468 2.485403 1.345142 2.440300 15 H 4.874178 4.662320 3.486943 2.139284 2.699949 16 H 4.919820 4.221840 2.775261 2.146958 3.454563 17 C 3.677263 2.443935 1.347334 2.487169 3.782137 18 H 4.600642 3.452584 2.144279 2.774450 4.221356 19 H 4.043292 2.700681 2.137786 3.485855 4.663097 6 7 8 9 10 6 C 0.000000 7 H 2.183817 0.000000 8 H 3.442447 2.491833 0.000000 9 H 2.130683 4.305871 5.013095 0.000000 10 H 1.088563 2.458531 4.305883 2.494449 0.000000 11 O 5.083961 6.123693 4.993984 4.635148 5.987448 12 S 5.072180 5.594186 4.148739 5.210330 6.017572 13 O 4.981535 5.064150 3.804146 5.583273 5.820698 14 C 3.673913 5.302127 4.657007 2.635909 4.571877 15 H 4.042053 5.933476 5.612902 2.433944 4.762291 16 H 4.603363 6.003607 4.926585 3.718853 5.562886 17 C 4.221697 4.575275 2.641269 4.659247 5.308062 18 H 4.921108 5.560482 3.719398 4.924893 6.004222 19 H 4.878216 4.763502 2.437731 5.612838 5.936666 11 12 13 14 15 11 O 0.000000 12 S 1.412982 0.000000 13 O 2.627097 1.409202 0.000000 14 C 2.861339 3.633265 4.581911 0.000000 15 H 3.405783 4.415766 5.359843 1.081875 0.000000 16 H 2.580772 3.375331 4.550348 1.083047 1.802794 17 C 3.265981 2.803245 3.436043 2.940905 4.022738 18 H 3.024028 2.893910 3.889046 2.703823 3.728529 19 H 3.981923 3.189850 3.565001 4.021191 5.103000 16 17 18 19 16 H 0.000000 17 C 2.701314 0.000000 18 H 2.090791 1.079310 0.000000 19 H 3.725359 1.080340 1.800636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5066215 0.7209110 0.6245179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.5621078954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001190 0.000486 0.000611 Rot= 1.000000 -0.000032 0.000072 -0.000148 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) = -0.120640484630E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241040 -0.000206150 0.000051799 2 6 -0.000228703 -0.000163772 -0.000432079 3 6 0.000602304 0.000152652 0.000487086 4 6 0.000042912 0.001165798 0.000343969 5 6 -0.000668363 -0.000177708 0.000062622 6 6 -0.000166157 0.000269057 0.000140587 7 1 0.000023373 0.000022365 0.000012877 8 1 0.000002374 0.000016350 -0.000007045 9 1 -0.000003304 -0.000064722 0.000049636 10 1 0.000002562 -0.000002550 0.000015232 11 8 0.001027779 -0.001696486 0.000028748 12 16 0.000710299 0.000819870 -0.000421403 13 8 0.000153130 0.000076644 -0.000205607 14 6 -0.000569908 -0.000145428 0.000068418 15 1 0.000134985 -0.000455173 0.000180675 16 1 -0.000569531 0.000049863 -0.000336371 17 6 -0.001213684 -0.000198361 0.000121868 18 1 0.000426027 0.000458800 0.000026666 19 1 0.000052865 0.000078951 -0.000187678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696486 RMS 0.000448312 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 = 0.000005041 at pt 33 Maximum DWI gradient std dev = 0.617376119 at pt 54 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26504 NET REACTION COORDINATE UP TO THIS POINT = 5.82805 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531250 -1.200833 -0.271309 2 6 0 -1.468806 -1.384600 0.535851 3 6 0 -0.618484 -0.265429 0.976728 4 6 0 -0.959000 1.087670 0.462354 5 6 0 -2.144037 1.201137 -0.403942 6 6 0 -2.881905 0.130029 -0.752924 7 1 0 -3.159410 -2.030684 -0.593562 8 1 0 -1.193374 -2.375442 0.897772 9 1 0 -2.391032 2.202973 -0.756830 10 1 0 -3.753298 0.214797 -1.399744 11 8 0 2.131921 1.066350 -0.527562 12 16 0 2.172228 -0.337498 -0.412120 13 8 0 1.832815 -1.451205 -1.205221 14 6 0 -0.220180 2.175377 0.737373 15 1 0 -0.447042 3.159723 0.353739 16 1 0 0.677594 2.159428 1.339234 17 6 0 0.423571 -0.491574 1.798144 18 1 0 1.052957 0.291756 2.198123 19 1 0 0.675127 -1.470826 2.176941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346872 0.000000 3 C 2.468046 1.473080 0.000000 4 C 2.871842 2.525356 1.487081 0.000000 5 C 2.436593 2.832876 2.526733 1.472296 0.000000 6 C 1.458117 2.439650 2.875963 2.468105 1.346667 7 H 1.089534 2.133340 3.469617 3.959911 3.392876 8 H 2.129875 1.090237 2.188353 3.498237 3.923026 9 H 3.441116 3.923290 3.498593 2.186555 1.090509 10 H 2.184210 3.394628 3.962991 3.469498 2.134060 11 O 5.191431 4.483664 3.406061 3.245641 4.279868 12 S 4.784128 3.905406 3.118038 3.549704 4.582314 13 O 4.469893 3.733158 3.489389 4.125642 4.846887 14 C 4.213938 3.777978 2.484647 1.343353 2.439870 15 H 4.873300 4.661334 3.485566 2.137125 2.699987 16 H 4.917508 4.220497 2.773294 2.143834 3.452331 17 C 3.676500 2.443762 1.346010 2.487941 3.782468 18 H 4.601354 3.454361 2.143822 2.773868 4.221195 19 H 4.043226 2.701307 2.137035 3.486557 4.663478 6 7 8 9 10 6 C 0.000000 7 H 2.184282 0.000000 8 H 3.442865 2.491632 0.000000 9 H 2.130274 4.305916 5.013379 0.000000 10 H 1.088525 2.458621 4.305941 2.494384 0.000000 11 O 5.105482 6.131408 4.993505 4.669216 6.010129 12 S 5.087140 5.596978 4.146843 5.234134 6.032602 13 O 4.993341 5.062828 3.799291 5.603119 5.832500 14 C 3.672767 5.301076 4.656478 2.635526 4.571003 15 H 4.041325 5.932507 5.611687 2.434714 4.762208 16 H 4.600611 6.001278 4.925490 3.716429 5.560252 17 C 4.221435 4.574589 2.640860 4.659448 5.307700 18 H 4.921176 5.561589 3.721674 4.923978 6.004220 19 H 4.878455 4.763696 2.438421 5.612943 5.936745 11 12 13 14 15 11 O 0.000000 12 S 1.409163 0.000000 13 O 2.624265 1.408742 0.000000 14 C 2.891779 3.655064 4.597886 0.000000 15 H 3.436562 4.435952 5.374826 1.080545 0.000000 16 H 2.606687 3.396440 4.565682 1.080968 1.799055 17 C 3.279405 2.822552 3.453557 2.941475 4.021970 18 H 3.032082 2.908968 3.902415 2.702351 3.725183 19 H 3.984200 3.198277 3.574863 4.021036 5.101501 16 17 18 19 16 H 0.000000 17 C 2.702394 0.000000 18 H 2.089685 1.081534 0.000000 19 H 3.725654 1.079677 1.802748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5038382 0.7164494 0.6209516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2447427964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.000799 0.000577 0.000175 Rot= 1.000000 0.000008 -0.000033 -0.000228 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) = -0.121744736375E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198215 0.000162546 -0.000330584 2 6 0.000448255 0.000255148 0.000219145 3 6 -0.001019198 0.000144857 -0.000450651 4 6 -0.000904122 -0.001112999 -0.000140917 5 6 -0.000269942 0.000207396 0.000395169 6 6 -0.000270614 -0.000454891 0.000122106 7 1 0.000012358 0.000040589 -0.000016678 8 1 0.000013802 0.000063904 -0.000029388 9 1 -0.000019926 -0.000013959 -0.000001547 10 1 -0.000020405 -0.000013755 0.000001445 11 8 0.000947933 0.001672440 -0.000098430 12 16 0.000700998 -0.002198733 -0.000274021 13 8 0.000147255 -0.000205797 -0.000212990 14 6 -0.000158009 0.000943914 0.000235982 15 1 -0.000096700 0.000259066 -0.000090180 16 1 0.000427555 -0.000004801 0.000252715 17 6 0.000629004 0.000665212 0.000234055 18 1 -0.000343548 -0.000332228 0.000031640 19 1 -0.000026481 -0.000077910 0.000153129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198733 RMS 0.000531046 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 = 0.000005786 at pt 37 Maximum DWI gradient std dev = 0.615235657 at pt 109 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 6.09255 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530305 -1.202565 -0.274098 2 6 0 -1.466519 -1.383229 0.532868 3 6 0 -0.622860 -0.261444 0.976086 4 6 0 -0.967682 1.090305 0.463957 5 6 0 -2.155783 1.201885 -0.397807 6 6 0 -2.888592 0.127736 -0.749901 7 1 0 -3.153529 -2.034764 -0.599601 8 1 0 -1.185444 -2.373870 0.890786 9 1 0 -2.409604 2.203787 -0.745963 10 1 0 -3.761997 0.210820 -1.394298 11 8 0 2.154713 1.065561 -0.525087 12 16 0 2.176924 -0.343883 -0.413515 13 8 0 1.832573 -1.452793 -1.210992 14 6 0 -0.232090 2.182128 0.740440 15 1 0 -0.465788 3.166897 0.360393 16 1 0 0.670342 2.167119 1.338490 17 6 0 0.419555 -0.483493 1.799909 18 1 0 1.041478 0.300796 2.205156 19 1 0 0.671622 -1.462006 2.181872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347395 0.000000 3 C 2.467188 1.471940 0.000000 4 C 2.871197 2.524275 1.486070 0.000000 5 C 2.436586 2.832677 2.525622 1.471962 0.000000 6 C 1.457552 2.439427 2.874723 2.467770 1.347136 7 H 1.089456 2.133773 3.468680 3.959185 3.392951 8 H 2.130155 1.090173 2.187721 3.497159 3.922761 9 H 3.440997 3.923201 3.497895 2.186982 1.090617 10 H 2.183935 3.394728 3.961809 3.469121 2.134273 11 O 5.211218 4.497685 3.424818 3.275388 4.314530 12 S 4.786938 3.905197 3.126752 3.565866 4.600217 13 O 4.469350 3.732278 3.497395 4.136934 4.859585 14 C 4.215119 3.778713 2.485814 1.345219 2.440713 15 H 4.874116 4.662066 3.486727 2.138891 2.700412 16 H 4.919284 4.221395 2.775180 2.146499 3.454474 17 C 3.676988 2.443807 1.347078 2.487174 3.781907 18 H 4.600482 3.452903 2.144003 2.773414 4.220173 19 H 4.043691 2.701308 2.137979 3.486093 4.663183 6 7 8 9 10 6 C 0.000000 7 H 2.183847 0.000000 8 H 3.442470 2.491908 0.000000 9 H 2.130595 4.305829 5.013229 0.000000 10 H 1.088570 2.458542 4.305910 2.494237 0.000000 11 O 5.134685 6.147764 4.999103 4.709282 6.040990 12 S 5.098533 5.595305 4.138546 5.257127 6.044866 13 O 5.000008 5.057045 3.791342 5.619866 5.839556 14 C 3.674051 5.302140 4.657103 2.636557 4.572023 15 H 4.042182 5.933196 5.612426 2.435165 4.762596 16 H 4.602877 6.002833 4.925948 3.719188 5.562451 17 C 4.221252 4.575043 2.641221 4.659086 5.307580 18 H 4.920139 5.560539 3.720295 4.923459 6.003127 19 H 4.878288 4.764076 2.438666 5.612862 5.936692 11 12 13 14 15 11 O 0.000000 12 S 1.414028 0.000000 13 O 2.629895 1.408626 0.000000 14 C 2.923201 3.676369 4.613411 0.000000 15 H 3.473717 4.461887 5.393815 1.081120 0.000000 16 H 2.624824 3.412395 4.577597 1.082716 1.801949 17 C 3.288761 2.829679 3.464345 2.941539 4.022609 18 H 3.046044 2.926139 3.920583 2.703105 3.726866 19 H 3.989459 3.201901 3.586003 4.021708 5.102767 16 17 18 19 16 H 0.000000 17 C 2.702137 0.000000 18 H 2.090935 1.079872 0.000000 19 H 3.725835 1.080241 1.801335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011443 0.7129091 0.6175223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9007316691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001362 0.000521 0.000603 Rot= 1.000000 -0.000040 0.000069 -0.000103 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) = -0.122688680103E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229647 -0.000161968 0.000059557 2 6 -0.000209274 -0.000165347 -0.000430780 3 6 0.000755051 0.000115185 0.000565368 4 6 0.000164500 0.001386438 0.000440643 5 6 -0.000542722 -0.000108704 0.000067382 6 6 -0.000203397 0.000224198 0.000156819 7 1 0.000000555 -0.000002691 0.000006594 8 1 -0.000011428 0.000024089 0.000003738 9 1 0.000030217 -0.000082124 0.000040576 10 1 -0.000001930 -0.000013958 -0.000001998 11 8 0.000811924 -0.003441249 0.000130739 12 16 0.000685012 0.002674387 -0.000248445 13 8 0.000084446 0.000099457 -0.000283700 14 6 -0.000641649 -0.000760400 -0.000116366 15 1 0.000033051 -0.000139742 0.000088759 16 1 -0.000429911 0.000012998 -0.000242617 17 6 -0.001017308 -0.000007115 -0.000040972 18 1 0.000236511 0.000236755 -0.000024900 19 1 0.000026704 0.000109790 -0.000170397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441249 RMS 0.000682993 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 = 0.000008104 at pt 40 Maximum DWI gradient std dev = 0.714034156 at pt 144 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26329 NET REACTION COORDINATE UP TO THIS POINT = 6.35584 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528267 -1.204557 -0.277729 2 6 0 -1.463355 -1.382570 0.527453 3 6 0 -0.626674 -0.257055 0.978314 4 6 0 -0.978550 1.095147 0.468844 5 6 0 -2.169601 1.203175 -0.389962 6 6 0 -2.896547 0.126629 -0.745500 7 1 0 -3.145228 -2.039608 -0.608782 8 1 0 -1.174815 -2.373373 0.879339 9 1 0 -2.431387 2.205559 -0.730930 10 1 0 -3.772629 0.206967 -1.386642 11 8 0 2.165193 1.056089 -0.528909 12 16 0 2.186859 -0.345155 -0.416672 13 8 0 1.838991 -1.453670 -1.213487 14 6 0 -0.245656 2.186779 0.742419 15 1 0 -0.485106 3.172179 0.366146 16 1 0 0.655885 2.175694 1.338629 17 6 0 0.412011 -0.475556 1.805688 18 1 0 1.031575 0.312463 2.209944 19 1 0 0.670039 -1.452823 2.184835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468088 1.473124 0.000000 4 C 2.871870 2.525382 1.487221 0.000000 5 C 2.436886 2.833110 2.526870 1.472352 0.000000 6 C 1.458251 2.439699 2.875947 2.468070 1.346777 7 H 1.089746 2.133407 3.469796 3.960109 3.393430 8 H 2.129969 1.090307 2.188391 3.498237 3.923317 9 H 3.441463 3.923683 3.498995 2.187054 1.090672 10 H 2.184153 3.394574 3.962999 3.469664 2.134362 11 O 5.215571 4.497702 3.433743 3.298508 4.339514 12 S 4.794819 3.910455 3.141610 3.588652 4.623503 13 O 4.473326 3.733821 3.509328 4.155147 4.879122 14 C 4.213333 3.777467 2.484582 1.342995 2.439535 15 H 4.872874 4.661409 3.486322 2.137310 2.699296 16 H 4.917067 4.220241 2.773636 2.143709 3.452129 17 C 3.676588 2.444086 1.345793 2.487553 3.782028 18 H 4.600255 3.453779 2.142675 2.772116 4.219053 19 H 4.044133 2.702447 2.137058 3.486348 4.663417 6 7 8 9 10 6 C 0.000000 7 H 2.184746 0.000000 8 H 3.443032 2.491673 0.000000 9 H 2.130383 4.306498 5.013836 0.000000 10 H 1.088594 2.458820 4.305980 2.494646 0.000000 11 O 5.150925 6.147381 4.989992 4.742430 6.059245 12 S 5.115831 5.598145 4.134508 5.285177 6.063100 13 O 5.014148 5.054843 3.782697 5.644373 5.854740 14 C 3.672240 5.300529 4.655864 2.636007 4.570787 15 H 4.040567 5.932070 5.611792 2.434326 4.761571 16 H 4.600222 6.000804 4.925081 3.716883 5.560102 17 C 4.221107 4.574918 2.641561 4.659155 5.307355 18 H 4.919281 5.560858 3.721879 4.921855 6.002245 19 H 4.878736 4.764963 2.440331 5.612867 5.936972 11 12 13 14 15 11 O 0.000000 12 S 1.405899 0.000000 13 O 2.621821 1.408805 0.000000 14 C 2.950750 3.697473 4.628627 0.000000 15 H 3.507570 4.485961 5.412499 1.081634 0.000000 16 H 2.649382 3.432149 4.591876 1.080910 1.800157 17 C 3.296958 2.847099 3.479712 2.941274 4.022819 18 H 3.056041 2.943850 3.935864 2.701483 3.725304 19 H 3.986794 3.208661 3.593750 4.020666 5.102218 16 17 18 19 16 H 0.000000 17 C 2.703100 0.000000 18 H 2.090924 1.080860 0.000000 19 H 3.725909 1.079528 1.802102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002338 0.7086964 0.6141012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.6514917921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001672 0.001145 0.000489 Rot= 1.000000 0.000028 -0.000046 -0.000477 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123457676657E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159613 0.000103988 -0.000356308 2 6 0.000491010 0.000206001 0.000117131 3 6 -0.000913666 0.000102081 -0.000453901 4 6 -0.000855125 -0.001215326 -0.000291399 5 6 -0.000527125 0.000076601 0.000355674 6 6 -0.000233768 -0.000383824 0.000215579 7 1 0.000035037 0.000158032 0.000044582 8 1 -0.000020871 0.000093039 -0.000014454 9 1 0.000079480 -0.000113183 -0.000020986 10 1 0.000035214 0.000009115 -0.000009299 11 8 0.000858552 0.004533547 -0.000151390 12 16 0.000438955 -0.005024934 -0.000326660 13 8 0.000231176 -0.000101663 0.000062130 14 6 -0.000276751 0.001650870 0.000302078 15 1 0.000149071 -0.000244986 0.000011422 16 1 0.000460927 -0.000031905 0.000138100 17 6 0.000233634 0.000453433 0.000252975 18 1 -0.000051902 -0.000125465 0.000047906 19 1 0.000025765 -0.000145419 0.000076819 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024934 RMS 0.000982593 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 = 0.000016045 at pt 48 Maximum DWI gradient std dev = 0.832115435 at pt 106 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26141 NET REACTION COORDINATE UP TO THIS POINT = 6.61724 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526139 -1.206980 -0.280922 2 6 0 -1.458926 -1.381845 0.522487 3 6 0 -0.630157 -0.252999 0.977354 4 6 0 -0.986348 1.097816 0.469700 5 6 0 -2.182008 1.203275 -0.382906 6 6 0 -2.904088 0.123991 -0.740518 7 1 0 -3.137260 -2.044310 -0.616263 8 1 0 -1.162245 -2.372864 0.867253 9 1 0 -2.452191 2.205733 -0.717151 10 1 0 -3.784101 0.202935 -1.376423 11 8 0 2.189130 1.060123 -0.524446 12 16 0 2.187537 -0.352122 -0.418008 13 8 0 1.837290 -1.455575 -1.219049 14 6 0 -0.257310 2.194211 0.744179 15 1 0 -0.501386 3.177054 0.368649 16 1 0 0.649732 2.184629 1.335428 17 6 0 0.408055 -0.467473 1.807698 18 1 0 1.022429 0.323239 2.214702 19 1 0 0.668670 -1.443937 2.188419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347214 0.000000 3 C 2.467404 1.472431 0.000000 4 C 2.871667 2.524843 1.486366 0.000000 5 C 2.436834 2.832919 2.525724 1.472298 0.000000 6 C 1.457929 2.439511 2.874711 2.467932 1.346900 7 H 1.089516 2.133640 3.469002 3.959633 3.393195 8 H 2.130210 1.090414 2.188394 3.497800 3.923211 9 H 3.441275 3.923517 3.498073 2.187416 1.090706 10 H 2.184137 3.394676 3.961755 3.469352 2.134118 11 O 5.237635 4.513046 3.453704 3.327674 4.375772 12 S 4.792527 3.904043 3.145832 3.600541 4.638256 13 O 4.470056 3.728730 3.515490 4.164687 4.891153 14 C 4.215034 3.779047 2.486407 1.344960 2.440642 15 H 4.872506 4.660912 3.486024 2.137435 2.699097 16 H 4.919528 4.222208 2.776394 2.146487 3.454631 17 C 3.676778 2.444066 1.346609 2.486911 3.781345 18 H 4.600223 3.453698 2.143391 2.771315 4.217873 19 H 4.044823 2.702933 2.138215 3.486199 4.663240 6 7 8 9 10 6 C 0.000000 7 H 2.184339 0.000000 8 H 3.442851 2.491877 0.000000 9 H 2.130354 4.306085 5.013765 0.000000 10 H 1.088591 2.458934 4.306152 2.493957 0.000000 11 O 5.183040 6.165742 4.995392 4.784498 6.094270 12 S 5.123996 5.590731 4.117807 5.306523 6.073476 13 O 5.020427 5.045405 3.767133 5.661866 5.863059 14 C 3.673631 5.301884 4.657492 2.636877 4.571694 15 H 4.040349 5.931317 5.611321 2.434761 4.760974 16 H 4.602761 6.002860 4.926783 3.719603 5.562384 17 C 4.220607 4.575070 2.642120 4.658529 5.306811 18 H 4.918390 5.560816 3.722553 4.920623 6.001115 19 H 4.878695 4.765690 2.441442 5.612682 5.936957 11 12 13 14 15 11 O 0.000000 12 S 1.416251 0.000000 13 O 2.633439 1.407817 0.000000 14 C 2.980040 3.716419 4.643550 0.000000 15 H 3.538064 4.506020 5.426918 1.080081 0.000000 16 H 2.663343 3.445938 4.602905 1.082771 1.801289 17 C 3.308273 2.851951 3.490022 2.942506 4.022502 18 H 3.067103 2.957153 3.952067 2.701982 3.724806 19 H 3.992712 3.208189 3.602311 4.022361 5.102367 16 17 18 19 16 H 0.000000 17 C 2.704642 0.000000 18 H 2.092080 1.080895 0.000000 19 H 3.727525 1.079977 1.802428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4970522 0.7060290 0.6109851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3141515748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002088 0.000886 0.000573 Rot= 1.000000 -0.000097 -0.000023 -0.000200 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) = -0.124130575182E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172669 -0.000034780 -0.000110007 2 6 0.000086029 -0.000074633 -0.000362391 3 6 0.000539241 -0.000022429 0.000335060 4 6 -0.000032815 0.001165849 0.000430801 5 6 -0.000485216 0.000067577 0.000295820 6 6 -0.000318177 -0.000099182 0.000243835 7 1 -0.000024146 0.000060030 0.000044783 8 1 -0.000081984 0.000166508 0.000057109 9 1 0.000143560 -0.000129608 -0.000034739 10 1 0.000039816 -0.000031932 -0.000059166 11 8 0.000556492 -0.006213210 0.000244685 12 16 0.000850026 0.005745409 0.000057333 13 8 -0.000065733 -0.000077272 -0.000553026 14 6 -0.000333662 -0.001160049 -0.000075265 15 1 -0.000045524 0.000379129 -0.000029630 16 1 -0.000449633 -0.000049440 -0.000253502 17 6 -0.000494507 0.000377632 -0.000048377 18 1 -0.000041119 -0.000152898 -0.000076075 19 1 -0.000015317 0.000083299 -0.000107250 ------------------------------------------------------------------- Cartesian Forces: Max 0.006213210 RMS 0.001170290 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 = 0.000023622 at pt 63 Maximum DWI gradient std dev = 0.987850689 at pt 63 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25924 NET REACTION COORDINATE UP TO THIS POINT = 6.87648 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523455 -1.208944 -0.285177 2 6 0 -1.453555 -1.380990 0.514835 3 6 0 -0.632632 -0.248982 0.976848 4 6 0 -0.997241 1.102040 0.473297 5 6 0 -2.197619 1.204519 -0.373134 6 6 0 -2.913654 0.122404 -0.734203 7 1 0 -3.127438 -2.049218 -0.626343 8 1 0 -1.147355 -2.371703 0.851586 9 1 0 -2.477907 2.207229 -0.698194 10 1 0 -3.798458 0.198535 -1.363891 11 8 0 2.192682 1.048300 -0.528414 12 16 0 2.198558 -0.351002 -0.419130 13 8 0 1.843149 -1.454829 -1.220083 14 6 0 -0.270986 2.198972 0.744875 15 1 0 -0.525112 3.185171 0.376583 16 1 0 0.636043 2.193659 1.332660 17 6 0 0.402218 -0.458810 1.811795 18 1 0 1.008697 0.334640 2.222885 19 1 0 0.667813 -1.433820 2.191247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346961 0.000000 3 C 2.467680 1.472689 0.000000 4 C 2.871456 2.524953 1.487200 0.000000 5 C 2.436946 2.833191 2.526716 1.472363 0.000000 6 C 1.458207 2.439708 2.875532 2.467870 1.346867 7 H 1.089610 2.133237 3.469168 3.959467 3.393447 8 H 2.130233 1.090262 2.187824 3.497503 3.923309 9 H 3.441350 3.923780 3.499110 2.187740 1.090712 10 H 2.184090 3.394566 3.962547 3.469639 2.134547 11 O 5.234143 4.503871 3.454150 3.343937 4.395822 12 S 4.801189 3.907825 3.158291 3.622277 4.663489 13 O 4.472331 3.726078 3.522793 4.180064 4.910933 14 C 4.212899 3.777237 2.485373 1.343302 2.439425 15 H 4.872324 4.661646 3.487877 2.138152 2.698580 16 H 4.917065 4.220589 2.775362 2.144237 3.452212 17 C 3.676895 2.444671 1.346135 2.487231 3.781498 18 H 4.598817 3.453042 2.141771 2.770153 4.216214 19 H 4.045669 2.704321 2.137701 3.486309 4.663430 6 7 8 9 10 6 C 0.000000 7 H 2.184784 0.000000 8 H 3.443125 2.491787 0.000000 9 H 2.130180 4.306320 5.013861 0.000000 10 H 1.088660 2.458991 4.306136 2.494365 0.000000 11 O 5.193678 6.156938 4.975606 4.815219 6.108508 12 S 5.143743 5.594024 4.110119 5.337766 6.095799 13 O 5.034970 5.041088 3.751744 5.688107 5.880648 14 C 3.671989 5.299687 4.655156 2.636857 4.570744 15 H 4.039742 5.931002 5.611743 2.434117 4.760676 16 H 4.600258 6.000291 4.924883 3.717692 5.560279 17 C 4.220773 4.575193 2.642410 4.658640 5.306860 18 H 4.916731 5.559540 3.722003 4.918912 5.999351 19 H 4.879242 4.766704 2.443185 5.612634 5.937269 11 12 13 14 15 11 O 0.000000 12 S 1.403575 0.000000 13 O 2.620350 1.409353 0.000000 14 C 3.002494 3.735763 4.656275 0.000000 15 H 3.573743 4.533879 5.448634 1.082963 0.000000 16 H 2.683015 3.462012 4.613575 1.080842 1.801516 17 C 3.309640 2.866267 3.501517 2.941994 4.024721 18 H 3.079086 2.977602 3.968947 2.701451 3.726517 19 H 3.985310 3.213991 3.608190 4.021258 5.104034 16 17 18 19 16 H 0.000000 17 C 2.705521 0.000000 18 H 2.094594 1.079988 0.000000 19 H 3.727840 1.079430 1.801292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4986280 0.7024330 0.6079588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1640884489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002454 0.001922 0.000764 Rot= 1.000000 -0.000018 -0.000078 -0.000724 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124668990396E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041925 0.000014864 -0.000333634 2 6 0.000494746 0.000029773 -0.000231749 3 6 -0.000208318 0.000251571 0.000010099 4 6 -0.000605114 -0.000568280 -0.000114308 5 6 -0.000757187 -0.000052276 0.000378212 6 6 -0.000333424 -0.000259574 0.000371888 7 1 -0.000061953 0.000128823 0.000077054 8 1 -0.000118875 0.000044943 0.000065197 9 1 0.000232414 -0.000140258 -0.000084758 10 1 0.000130970 0.000006815 -0.000094259 11 8 0.000840275 0.006613349 -0.000192944 12 16 0.000078632 -0.007424748 -0.000611814 13 8 0.000403896 0.000343290 0.000528084 14 6 -0.000720919 0.001756269 0.000068310 15 1 0.000410196 -0.000881463 0.000165035 16 1 0.000450898 -0.000075300 0.000034569 17 6 -0.000630417 0.000247456 -0.000063023 18 1 0.000302804 0.000151497 0.000074741 19 1 0.000049450 -0.000186751 -0.000046700 ------------------------------------------------------------------- Cartesian Forces: Max 0.007424748 RMS 0.001378864 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 = 0.000034630 at pt 384 Maximum DWI gradient std dev = 1.423864643 at pt 436 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23725 NET REACTION COORDINATE UP TO THIS POINT = 7.11374 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521343 -1.214408 -0.284502 2 6 0 -1.449512 -1.381204 0.514259 3 6 0 -0.635945 -0.244705 0.978671 4 6 0 -1.006328 1.104673 0.475271 5 6 0 -2.209757 1.200762 -0.368336 6 6 0 -2.920156 0.115175 -0.730140 7 1 0 -3.120626 -2.057106 -0.627001 8 1 0 -1.136841 -2.370542 0.848446 9 1 0 -2.495563 2.201860 -0.691621 10 1 0 -3.805980 0.186995 -1.359166 11 8 0 2.215116 1.056676 -0.522557 12 16 0 2.198162 -0.354081 -0.422227 13 8 0 1.842686 -1.451288 -1.228630 14 6 0 -0.284409 2.205258 0.745948 15 1 0 -0.540553 3.187482 0.377171 16 1 0 0.627547 2.201588 1.328528 17 6 0 0.398087 -0.451039 1.814249 18 1 0 1.003652 0.345087 2.224721 19 1 0 0.668154 -1.425613 2.192427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347093 0.000000 3 C 2.467925 1.472821 0.000000 4 C 2.872397 2.525375 1.487083 0.000000 5 C 2.436629 2.832578 2.526002 1.472803 0.000000 6 C 1.457888 2.439359 2.875268 2.468777 1.346874 7 H 1.089305 2.133527 3.469383 3.960064 3.392682 8 H 2.130037 1.090061 2.187930 3.497629 3.922489 9 H 3.440537 3.922591 3.497675 2.187071 1.090135 10 H 2.183833 3.394393 3.962444 3.470640 2.134806 11 O 5.258187 4.521918 3.475029 3.372783 4.429903 12 S 4.799255 3.903526 3.163327 3.633486 4.674418 13 O 4.471268 3.725741 3.531520 4.189641 4.918919 14 C 4.214240 3.778076 2.485972 1.343771 2.440821 15 H 4.872164 4.660247 3.485801 2.136508 2.699829 16 H 4.917967 4.220617 2.775457 2.144951 3.454170 17 C 3.675671 2.443114 1.345357 2.487062 3.780605 18 H 4.599327 3.453082 2.142142 2.770842 4.216885 19 H 4.043844 2.702357 2.137387 3.486382 4.662373 6 7 8 9 10 6 C 0.000000 7 H 2.183948 0.000000 8 H 3.442518 2.492105 0.000000 9 H 2.129793 4.305075 5.012463 0.000000 10 H 1.088814 2.458000 4.305676 2.494492 0.000000 11 O 5.224991 6.178728 4.986089 4.850827 6.140835 12 S 5.148999 5.588535 4.099142 5.351305 6.100847 13 O 5.038548 5.036213 3.746579 5.696865 5.882894 14 C 3.673479 5.300648 4.655652 2.637389 4.572347 15 H 4.040758 5.930501 5.609750 2.436357 4.762437 16 H 4.601894 6.000780 4.924217 3.719519 5.562234 17 C 4.219626 4.573892 2.640695 4.657302 5.305829 18 H 4.917350 5.559902 3.721624 4.919061 6.000150 19 H 4.877642 4.764747 2.440734 5.611185 5.935671 11 12 13 14 15 11 O 0.000000 12 S 1.414422 0.000000 13 O 2.631943 1.407306 0.000000 14 C 3.029186 3.752067 4.668385 0.000000 15 H 3.597716 4.547776 5.456795 1.079986 0.000000 16 H 2.694015 3.473244 4.621593 1.082163 1.800424 17 C 3.321966 2.872542 3.513755 2.943294 4.023068 18 H 3.085699 2.986975 3.982031 2.702981 3.725214 19 H 3.990738 3.213335 3.617156 4.022798 5.102624 16 17 18 19 16 H 0.000000 17 C 2.706475 0.000000 18 H 2.095522 1.081209 0.000000 19 H 3.728881 1.079699 1.802493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4951200 0.6997852 0.6052376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8506446471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002585 0.001828 0.000680 Rot= 1.000000 0.000039 -0.000214 -0.000847 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125583037280E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259003 -0.000058797 -0.000115583 2 6 0.000140287 0.000118696 -0.000352961 3 6 -0.000591382 0.000194847 -0.000541182 4 6 -0.000747868 -0.000235979 0.000103539 5 6 -0.000393499 -0.000063547 0.000491291 6 6 -0.000305731 -0.000030332 0.000255832 7 1 -0.000084701 -0.000045879 0.000053664 8 1 -0.000087671 -0.000032485 0.000105061 9 1 0.000093387 0.000134253 -0.000153303 10 1 0.000155549 0.000053517 -0.000011534 11 8 0.000458296 -0.004761934 0.000217756 12 16 0.000858643 0.004715082 0.000257606 13 8 -0.000133943 -0.000384967 -0.000647435 14 6 0.000075499 -0.000199489 0.000048538 15 1 -0.000031189 0.000454051 -0.000119969 16 1 -0.000142262 -0.000052378 -0.000060842 17 6 0.000574768 0.000473017 0.000504261 18 1 -0.000091611 -0.000248277 -0.000047410 19 1 -0.000005578 -0.000029402 0.000012671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004761934 RMS 0.000936119 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 = 0.000015162 at pt 79 Maximum DWI gradient std dev = 0.971227743 at pt 105 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26147 NET REACTION COORDINATE UP TO THIS POINT = 7.37520 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520774 -1.216945 -0.286411 2 6 0 -1.445735 -1.380841 0.508271 3 6 0 -0.638974 -0.241397 0.976330 4 6 0 -1.017571 1.107145 0.476674 5 6 0 -2.225297 1.200788 -0.360343 6 6 0 -2.930026 0.112366 -0.724291 7 1 0 -3.116134 -2.061885 -0.629561 8 1 0 -1.127434 -2.369338 0.839400 9 1 0 -2.516715 2.201328 -0.680501 10 1 0 -3.816978 0.181420 -1.351468 11 8 0 2.225379 1.048351 -0.523444 12 16 0 2.210265 -0.355020 -0.423003 13 8 0 1.847988 -1.450899 -1.231194 14 6 0 -0.298181 2.209570 0.745908 15 1 0 -0.560625 3.193687 0.382329 16 1 0 0.616746 2.206817 1.323333 17 6 0 0.392890 -0.442232 1.817883 18 1 0 0.992769 0.355957 2.230051 19 1 0 0.665793 -1.415585 2.197252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346882 0.000000 3 C 2.467261 1.472506 0.000000 4 C 2.871117 2.524756 1.487130 0.000000 5 C 2.436843 2.833198 2.526462 1.472403 0.000000 6 C 1.458182 2.439671 2.875096 2.467669 1.346760 7 H 1.089096 2.132772 3.468340 3.958595 3.392801 8 H 2.129990 1.089995 2.187573 3.497081 3.923071 9 H 3.440917 3.923278 3.498271 2.187173 1.090187 10 H 2.184014 3.394419 3.961959 3.469258 2.134218 11 O 5.264381 4.521336 3.480989 3.394173 4.456271 12 S 4.810852 3.909720 3.176351 3.655991 4.700923 13 O 4.475872 3.725487 3.538508 4.203788 4.937760 14 C 4.212672 3.776824 2.485251 1.343633 2.440330 15 H 4.872686 4.661071 3.486944 2.138074 2.700804 16 H 4.915023 4.217753 2.773264 2.144085 3.453124 17 C 3.676639 2.444711 1.346585 2.487731 3.781413 18 H 4.599085 3.453592 2.142717 2.771296 4.216613 19 H 4.045027 2.704147 2.138174 3.486871 4.663164 6 7 8 9 10 6 C 0.000000 7 H 2.184257 0.000000 8 H 3.442866 2.491446 0.000000 9 H 2.129907 4.305448 5.013102 0.000000 10 H 1.088486 2.458607 4.305800 2.494174 0.000000 11 O 5.243530 6.181957 4.977881 4.882774 6.160135 12 S 5.170283 5.597016 4.097728 5.380108 6.121885 13 O 5.052739 5.037636 3.739522 5.717750 5.896675 14 C 3.672378 5.298878 4.654332 2.637538 4.571030 15 H 4.041437 5.930901 5.610476 2.437350 4.762734 16 H 4.599900 5.997500 4.921133 3.719403 5.560099 17 C 4.220426 4.574550 2.642452 4.657911 5.306290 18 H 4.916889 5.559355 3.722419 4.918657 5.999284 19 H 4.878521 4.765663 2.443168 5.611763 5.936251 11 12 13 14 15 11 O 0.000000 12 S 1.407042 0.000000 13 O 2.624802 1.409031 0.000000 14 C 3.054183 3.773032 4.681240 0.000000 15 H 3.631075 4.573807 5.475131 1.081459 0.000000 16 H 2.709304 3.485972 4.628224 1.081904 1.801556 17 C 3.325908 2.886525 3.525846 2.942577 4.023669 18 H 3.095233 3.004410 3.997042 2.702797 3.725564 19 H 3.988167 3.221169 3.626716 4.022113 5.103277 16 17 18 19 16 H 0.000000 17 C 2.704099 0.000000 18 H 2.095045 1.080205 0.000000 19 H 3.726653 1.079729 1.801763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4963457 0.6954814 0.6016123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6174010071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.001463 0.000710 0.000638 Rot= 1.000000 0.000197 0.000021 -0.000627 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126354405430E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071077 0.000122515 -0.000138454 2 6 0.000298629 0.000082346 -0.000016282 3 6 0.000451916 0.000210081 0.000731753 4 6 -0.000386940 -0.000110016 0.000217640 5 6 -0.000321364 -0.000121207 0.000175458 6 6 -0.000151591 -0.000304358 0.000105232 7 1 -0.000154133 -0.000094386 -0.000079526 8 1 0.000004635 -0.000101014 -0.000016210 9 1 0.000029505 0.000114651 -0.000011966 10 1 -0.000055906 0.000013165 -0.000013755 11 8 0.000681794 0.002662638 0.000007943 12 16 0.000069172 -0.003558296 -0.000619051 13 8 0.000356336 0.000522126 0.000458158 14 6 -0.000050348 0.000556818 -0.000102468 15 1 0.000138909 -0.000295567 0.000081594 16 1 -0.000022153 0.000036120 -0.000036211 17 6 -0.000884500 0.000181929 -0.000719851 18 1 0.000074812 0.000080600 0.000064551 19 1 -0.000007697 0.000001855 -0.000088553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558296 RMS 0.000655367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011253 at pt 78 Maximum DWI gradient std dev = 0.855455326 at pt 107 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26254 NET REACTION COORDINATE UP TO THIS POINT = 7.63775 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519381 -1.218531 -0.291056 2 6 0 -1.443102 -1.379061 0.502913 3 6 0 -0.644259 -0.236024 0.978293 4 6 0 -1.027742 1.111815 0.481164 5 6 0 -2.239719 1.202361 -0.350419 6 6 0 -2.938256 0.111103 -0.719336 7 1 0 -3.108638 -2.066341 -0.641422 8 1 0 -1.117239 -2.368429 0.826207 9 1 0 -2.539247 2.204259 -0.662186 10 1 0 -3.828032 0.178890 -1.342781 11 8 0 2.245224 1.047893 -0.519337 12 16 0 2.213490 -0.361675 -0.424751 13 8 0 1.852450 -1.453400 -1.235616 14 6 0 -0.307645 2.214240 0.744982 15 1 0 -0.573140 3.196709 0.382696 16 1 0 0.610462 2.213179 1.317288 17 6 0 0.386893 -0.436207 1.817434 18 1 0 0.984600 0.362662 2.232486 19 1 0 0.662760 -1.409728 2.193961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347046 0.000000 3 C 2.468329 1.473320 0.000000 4 C 2.872599 2.525364 1.486898 0.000000 5 C 2.437714 2.833110 2.525850 1.472622 0.000000 6 C 1.458357 2.439255 2.874867 2.468337 1.347181 7 H 1.090303 2.134447 3.470835 3.961186 3.394718 8 H 2.129917 1.090667 2.189518 3.498451 3.923639 9 H 3.442909 3.924178 3.498161 2.187540 1.091200 10 H 2.184371 3.394362 3.961812 3.469691 2.134249 11 O 5.281123 4.531982 3.498636 3.423068 4.490780 12 S 4.811668 3.907212 3.186071 3.673887 4.720466 13 O 4.478868 3.726751 3.552035 4.221749 4.958072 14 C 4.212964 3.776199 2.484258 1.342937 2.440637 15 H 4.871975 4.659288 3.484746 2.136152 2.700439 16 H 4.915213 4.217170 2.772695 2.143786 3.453481 17 C 3.674805 2.442503 1.344435 2.486601 3.779362 18 H 4.598513 3.452356 2.141170 2.770899 4.215771 19 H 4.042016 2.700970 2.136289 3.485635 4.660607 6 7 8 9 10 6 C 0.000000 7 H 2.185489 0.000000 8 H 3.442802 2.492160 0.000000 9 H 2.131613 4.308440 5.014668 0.000000 10 H 1.088569 2.459775 4.306012 2.495255 0.000000 11 O 5.271247 6.194933 4.978746 4.924303 6.190127 12 S 5.181775 5.592663 4.084815 5.406377 6.134736 13 O 5.066071 5.034000 3.729269 5.744066 5.911322 14 C 3.672536 5.300099 4.654342 2.638232 4.571054 15 H 4.040942 5.931042 5.609234 2.437686 4.762230 16 H 4.599996 5.998544 4.921101 3.720089 5.560084 17 C 4.217981 4.574061 2.641670 4.656487 5.303857 18 H 4.915825 5.560036 3.722124 4.918140 5.998145 19 H 4.875197 4.763819 2.440953 5.609931 5.932914 11 12 13 14 15 11 O 0.000000 12 S 1.413095 0.000000 13 O 2.631310 1.407023 0.000000 14 C 3.078313 3.789425 4.694716 0.000000 15 H 3.657082 4.591229 5.488709 1.080270 0.000000 16 H 2.720943 3.497752 4.637203 1.081877 1.800475 17 C 3.334134 2.892993 3.536050 2.942348 4.022216 18 H 3.103425 3.015915 4.009860 2.703870 3.725601 19 H 3.988244 3.218825 3.630326 4.021738 5.101706 16 17 18 19 16 H 0.000000 17 C 2.705435 0.000000 18 H 2.098089 1.080609 0.000000 19 H 3.727834 1.079638 1.801786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4952240 0.6921476 0.5981149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3203905554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002077 0.000387 0.000521 Rot= 1.000000 -0.000252 0.000037 -0.000069 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) = -0.126883620052E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036927 0.000029009 -0.000178369 2 6 0.000016882 -0.000039580 -0.000184141 3 6 -0.001321343 -0.000299951 -0.001198516 4 6 -0.000925245 -0.000789675 -0.000158122 5 6 -0.000615991 -0.000105456 0.000048755 6 6 0.000008029 0.000167056 0.000307858 7 1 0.000215737 0.000415236 0.000183117 8 1 -0.000043207 0.000302390 0.000010628 9 1 0.000113375 -0.000440257 0.000056240 10 1 0.000002471 -0.000021907 -0.000007706 11 8 0.000362510 -0.003787529 0.000197079 12 16 0.000788489 0.003929845 0.000350680 13 8 -0.000150815 -0.000467300 -0.000633316 14 6 0.000314097 0.000788512 0.000220458 15 1 0.000041882 0.000336583 -0.000111919 16 1 0.000055460 -0.000010095 -0.000022462 17 6 0.000985105 0.000101682 0.001075892 18 1 0.000067224 -0.000005853 0.000058735 19 1 0.000122267 -0.000102711 -0.000014890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929845 RMS 0.000841232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009861 at pt 78 Maximum DWI gradient std dev = 0.998126790 at pt 104 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26252 NET REACTION COORDINATE UP TO THIS POINT = 7.90027 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520411 -1.219274 -0.292529 2 6 0 -1.439264 -1.379063 0.494473 3 6 0 -0.646489 -0.234589 0.973092 4 6 0 -1.037159 1.113060 0.480275 5 6 0 -2.254766 1.201700 -0.343169 6 6 0 -2.949969 0.109739 -0.711772 7 1 0 -3.107005 -2.066596 -0.642404 8 1 0 -1.105995 -2.367285 0.811830 9 1 0 -2.561444 2.202312 -0.648676 10 1 0 -3.844985 0.175625 -1.328030 11 8 0 2.255863 1.040932 -0.518416 12 16 0 2.224342 -0.361973 -0.424766 13 8 0 1.855292 -1.452175 -1.237625 14 6 0 -0.321108 2.220403 0.743727 15 1 0 -0.593390 3.203874 0.385386 16 1 0 0.601307 2.221338 1.309479 17 6 0 0.382181 -0.428200 1.821614 18 1 0 0.972224 0.375059 2.238674 19 1 0 0.664097 -1.400458 2.197071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346768 0.000000 3 C 2.466370 1.472205 0.000000 4 C 2.870025 2.524395 1.487162 0.000000 5 C 2.436031 2.833201 2.526267 1.472577 0.000000 6 C 1.458272 2.440039 2.874604 2.467078 1.345940 7 H 1.088329 2.132265 3.467018 3.956625 3.390813 8 H 2.130284 1.090122 2.187588 3.496780 3.923182 9 H 3.440315 3.923305 3.497952 2.187337 1.090233 10 H 2.184605 3.395007 3.961542 3.468809 2.133443 11 O 5.288889 4.531697 3.503598 3.441886 4.516894 12 S 4.823395 3.911710 3.195607 3.692183 4.744907 13 O 4.482659 3.722849 3.553687 4.230590 4.973498 14 C 4.212141 3.777374 2.487060 1.344746 2.440928 15 H 4.872085 4.661622 3.488732 2.139495 2.701789 16 H 4.914200 4.217944 2.775200 2.144862 3.453703 17 C 3.677015 2.446038 1.347456 2.487810 3.781051 18 H 4.598629 3.454628 2.143269 2.770241 4.214584 19 H 4.046236 2.706182 2.138928 3.487038 4.663026 6 7 8 9 10 6 C 0.000000 7 H 2.183095 0.000000 8 H 3.443436 2.491837 0.000000 9 H 2.129271 4.303632 5.013245 0.000000 10 H 1.088655 2.458099 4.306676 2.493283 0.000000 11 O 5.291993 6.199392 4.968661 4.957037 6.214867 12 S 5.203689 5.601461 4.079411 5.434100 6.159678 13 O 5.080022 5.035494 3.715766 5.762785 5.928833 14 C 3.672096 5.297258 4.654843 2.637843 4.570668 15 H 4.041150 5.928952 5.610921 2.438370 4.762243 16 H 4.599551 5.995649 4.921179 3.719909 5.559758 17 C 4.220266 4.574947 2.644690 4.656914 5.306015 18 H 4.915193 5.558993 3.724961 4.915531 5.997221 19 H 4.878887 4.767344 2.446809 5.610912 5.936514 11 12 13 14 15 11 O 0.000000 12 S 1.406381 0.000000 13 O 2.625510 1.409070 0.000000 14 C 3.102407 3.809640 4.706410 0.000000 15 H 3.689637 4.616409 5.505362 1.081555 0.000000 16 H 2.733516 3.509322 4.642727 1.082094 1.801840 17 C 3.338379 2.905885 3.546481 2.944750 4.025724 18 H 3.113303 3.033962 4.025326 2.704231 3.726663 19 H 3.983462 3.222863 3.635761 4.024111 5.105228 16 17 18 19 16 H 0.000000 17 C 2.707462 0.000000 18 H 2.099935 1.080424 0.000000 19 H 3.729500 1.079690 1.802536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4971653 0.6881853 0.5946317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0995541061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002281 0.001541 0.000405 Rot= 1.000000 0.000102 -0.000001 -0.000564 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127369106767E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162731 0.000214933 -0.000139926 2 6 0.000411646 0.000004152 0.000051144 3 6 0.001547548 0.000459647 0.001722553 4 6 0.000341520 0.001193565 0.000437437 5 6 0.000231527 0.000745681 0.000506744 6 6 -0.000667450 -0.000949859 -0.000076716 7 1 -0.000309264 -0.000463172 -0.000218410 8 1 -0.000031090 -0.000044010 -0.000039561 9 1 0.000074884 0.000135552 -0.000026806 10 1 0.000014633 -0.000088216 -0.000038897 11 8 0.000619061 0.002968990 0.000010066 12 16 -0.000108545 -0.004003310 -0.000718192 13 8 0.000425983 0.000759841 0.000640978 14 6 -0.000513375 -0.000776257 -0.000466518 15 1 0.000087591 -0.000472535 0.000146891 16 1 -0.000167380 0.000004183 -0.000063020 17 6 -0.001649418 0.000282216 -0.001724828 18 1 -0.000064648 -0.000056964 0.000040983 19 1 -0.000080492 0.000085562 -0.000043923 ------------------------------------------------------------------- Cartesian Forces: Max 0.004003310 RMS 0.000881359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014953 at pt 96 Maximum DWI gradient std dev = 1.116497018 at pt 144 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26147 NET REACTION COORDINATE UP TO THIS POINT = 8.16174 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517680 -1.223005 -0.296610 2 6 0 -1.435146 -1.376516 0.490641 3 6 0 -0.651846 -0.226985 0.977183 4 6 0 -1.048770 1.119398 0.485923 5 6 0 -2.271727 1.203170 -0.330650 6 6 0 -2.958952 0.105606 -0.705441 7 1 0 -3.094979 -2.076440 -0.655909 8 1 0 -1.091793 -2.364852 0.798960 9 1 0 -2.589159 2.204056 -0.627254 10 1 0 -3.857329 0.167436 -1.317535 11 8 0 2.271155 1.041696 -0.514967 12 16 0 2.225761 -0.366931 -0.425904 13 8 0 1.859189 -1.452838 -1.241663 14 6 0 -0.328899 2.223382 0.738066 15 1 0 -0.604865 3.204268 0.379195 16 1 0 0.596119 2.228137 1.298736 17 6 0 0.377922 -0.420686 1.817654 18 1 0 0.963820 0.382920 2.240318 19 1 0 0.663521 -1.392553 2.191188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.468996 1.473670 0.000000 4 C 2.873483 2.525648 1.487156 0.000000 5 C 2.438847 2.833578 2.525824 1.472900 0.000000 6 C 1.458448 2.439115 2.874818 2.468992 1.348107 7 H 1.091202 2.135302 3.472228 3.962844 3.396965 8 H 2.130080 1.090760 2.189929 3.498548 3.924161 9 H 3.443716 3.924529 3.498194 2.188251 1.091105 10 H 2.184095 3.394150 3.961871 3.470835 2.135608 11 O 5.301838 4.538245 3.518522 3.468389 4.549486 12 S 4.821805 3.906604 3.204505 3.709873 4.764628 13 O 4.483629 3.722815 3.568093 4.249374 4.994876 14 C 4.211757 3.774158 2.483097 1.341853 2.440813 15 H 4.869940 4.656756 3.483288 2.134274 2.699389 16 H 4.914392 4.215754 2.772803 2.143741 3.453983 17 C 3.674008 2.441678 1.343255 2.486125 3.777930 18 H 4.597373 3.451380 2.139596 2.769625 4.213247 19 H 4.042020 2.701208 2.136012 3.485652 4.659735 6 7 8 9 10 6 C 0.000000 7 H 2.186842 0.000000 8 H 3.442770 2.492504 0.000000 9 H 2.132218 4.310373 5.015088 0.000000 10 H 1.088836 2.460468 4.305835 2.496511 0.000000 11 O 5.316631 6.207901 4.963909 4.998634 6.242337 12 S 5.213701 5.593353 4.061791 5.462048 6.171267 13 O 5.092226 5.027502 3.701920 5.791215 5.942190 14 C 3.672311 5.299324 4.651624 2.640690 4.571895 15 H 4.039786 5.929417 5.606104 2.439423 4.762328 16 H 4.600043 5.997851 4.918777 3.722366 5.560985 17 C 4.216363 4.573956 2.641511 4.655149 5.302136 18 H 4.913506 5.559715 3.722003 4.915604 5.995684 19 H 4.874141 4.764450 2.442293 5.608845 5.931508 11 12 13 14 15 11 O 0.000000 12 S 1.412170 0.000000 13 O 2.630685 1.406780 0.000000 14 C 3.118775 3.819795 4.713984 0.000000 15 H 3.707794 4.627537 5.512475 1.080316 0.000000 16 H 2.739144 3.516318 4.647424 1.081680 1.800209 17 C 3.341260 2.907052 3.552311 2.942142 4.021856 18 H 3.120050 3.043602 4.036817 2.704660 3.726200 19 H 3.979112 3.215846 3.635619 4.021374 5.101264 16 17 18 19 16 H 0.000000 17 C 2.707978 0.000000 18 H 2.103950 1.080603 0.000000 19 H 3.729666 1.079639 1.801359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4976704 0.6855847 0.5916465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8829787682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.003256 0.001249 0.000554 Rot= 1.000000 0.000071 -0.000209 -0.000421 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127762562176E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203471 -0.000127302 -0.000100387 2 6 -0.000248564 -0.000014291 -0.000447243 3 6 -0.002232615 -0.000484307 -0.002257327 4 6 -0.001425679 -0.001986738 -0.000584817 5 6 -0.001143050 -0.001140760 -0.000226999 6 6 0.000321991 0.000929241 0.000736944 7 1 0.000425225 0.000843999 0.000357803 8 1 -0.000096195 0.000365122 0.000059689 9 1 0.000171020 -0.000469743 0.000060890 10 1 0.000207320 0.000078865 0.000019068 11 8 0.000292378 -0.003081318 0.000190726 12 16 0.000749138 0.003441370 0.000453141 13 8 -0.000185121 -0.000586873 -0.000653358 14 6 0.000534301 0.001968309 0.000504928 15 1 0.000149398 0.000462305 -0.000132152 16 1 0.000195778 -0.000114250 -0.000079852 17 6 0.001684206 0.000035684 0.002205244 18 1 0.000247491 0.000018517 -0.000000533 19 1 0.000149504 -0.000137832 -0.000105765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441370 RMS 0.001010287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018868 at pt 162 Maximum DWI gradient std dev = 1.337289926 at pt 301 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25816 NET REACTION COORDINATE UP TO THIS POINT = 8.41990 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520354 -1.222711 -0.296538 2 6 0 -1.431526 -1.377546 0.480371 3 6 0 -0.652630 -0.227834 0.968888 4 6 0 -1.055461 1.118143 0.481522 5 6 0 -2.286004 1.201331 -0.323416 6 6 0 -2.973047 0.105947 -0.693832 7 1 0 -3.096312 -2.073410 -0.654302 8 1 0 -1.080979 -2.364561 0.782032 9 1 0 -2.610937 2.201930 -0.610540 10 1 0 -3.878022 0.167830 -1.295601 11 8 0 2.282485 1.036994 -0.513624 12 16 0 2.234830 -0.367145 -0.426301 13 8 0 1.861299 -1.451768 -1.243493 14 6 0 -0.341305 2.229651 0.735016 15 1 0 -0.622985 3.211824 0.380274 16 1 0 0.590129 2.233732 1.286684 17 6 0 0.373277 -0.414579 1.823170 18 1 0 0.953704 0.393123 2.245518 19 1 0 0.665317 -1.385802 2.192679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346517 0.000000 3 C 2.465659 1.472130 0.000000 4 C 2.868952 2.523864 1.487095 0.000000 5 C 2.435493 2.833164 2.525960 1.472780 0.000000 6 C 1.458804 2.440450 2.874088 2.466401 1.345029 7 H 1.087848 2.131484 3.465903 3.954893 3.389693 8 H 2.130477 1.089991 2.187236 3.495737 3.922969 9 H 3.440199 3.923487 3.497615 2.187853 1.090513 10 H 2.185176 3.395233 3.960759 3.468157 2.132555 11 O 5.312311 4.540034 3.523142 3.484075 4.575399 12 S 4.833281 3.909620 3.209888 3.722396 4.786298 13 O 4.488661 3.717515 3.565457 4.252953 5.008553 14 C 4.210838 3.776943 2.488142 1.345261 2.441223 15 H 4.870646 4.661125 3.489784 2.140278 2.702387 16 H 4.912096 4.216463 2.775743 2.144945 3.454043 17 C 3.676865 2.446983 1.348019 2.488081 3.780314 18 H 4.598048 3.455479 2.143754 2.770213 4.212877 19 H 4.046146 2.707178 2.139051 3.486958 4.662005 6 7 8 9 10 6 C 0.000000 7 H 2.183199 0.000000 8 H 3.444054 2.491865 0.000000 9 H 2.128662 4.303026 5.013269 0.000000 10 H 1.088547 2.458758 4.307321 2.492463 0.000000 11 O 5.340406 6.214971 4.956025 5.031108 6.270469 12 S 5.236160 5.602178 4.055160 5.487764 6.197487 13 O 5.108768 5.031053 3.686861 5.809564 5.963692 14 C 3.671210 5.294960 4.653612 2.638658 4.569778 15 H 4.040169 5.926331 5.609567 2.439990 4.761273 16 H 4.598492 5.992391 4.918493 3.721195 5.558823 17 C 4.219494 4.574673 2.645989 4.655598 5.304665 18 H 4.913413 5.558361 3.726466 4.912791 5.994652 19 H 4.878007 4.767385 2.448967 5.609251 5.934964 11 12 13 14 15 11 O 0.000000 12 S 1.407659 0.000000 13 O 2.627554 1.408451 0.000000 14 C 3.140988 3.837770 4.724278 0.000000 15 H 3.737740 4.650451 5.527874 1.081596 0.000000 16 H 2.745425 3.521920 4.647642 1.082554 1.802745 17 C 3.348544 2.920230 3.562918 2.947314 4.028063 18 H 3.129392 3.059069 4.049759 2.707675 3.729633 19 H 3.976085 3.218709 3.638956 4.026111 5.107123 16 17 18 19 16 H 0.000000 17 C 2.710792 0.000000 18 H 2.106987 1.080582 0.000000 19 H 3.731958 1.079397 1.802924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004433 0.6818514 0.5882967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6731864190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002662 0.001126 -0.000059 Rot= 1.000000 0.000007 -0.000191 -0.000470 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128206433247E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383183 0.000449872 -0.000313262 2 6 0.000687498 0.000076730 0.000145081 3 6 0.002270103 0.000582942 0.002365917 4 6 0.000548166 0.001999998 0.000656016 5 6 0.000612431 0.001730620 0.001002456 6 6 -0.000970742 -0.002016653 -0.000336779 7 1 -0.000490237 -0.000627466 -0.000292982 8 1 -0.000066934 -0.000129553 -0.000032407 9 1 0.000237286 0.000053420 -0.000094273 10 1 -0.000048211 -0.000166716 -0.000086976 11 8 0.000477932 0.001369218 0.000072287 12 16 0.000026186 -0.002111379 -0.000477609 13 8 0.000305168 0.000547292 0.000404210 14 6 -0.000483107 -0.001585041 -0.000661661 15 1 0.000069030 -0.000576205 0.000246839 16 1 -0.000360767 0.000063292 -0.000155603 17 6 -0.002077495 0.000447114 -0.002629061 18 1 -0.000202233 -0.000140588 0.000043692 19 1 -0.000150892 0.000033101 0.000144116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629061 RMS 0.000934147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018729 at pt 191 Maximum DWI gradient std dev = 1.378651115 at pt 320 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25688 NET REACTION COORDINATE UP TO THIS POINT = 8.67678 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518935 -1.226690 -0.299762 2 6 0 -1.427847 -1.374898 0.476617 3 6 0 -0.657941 -0.220399 0.972519 4 6 0 -1.068217 1.124726 0.487953 5 6 0 -2.303521 1.202503 -0.310427 6 6 0 -2.981776 0.100001 -0.688623 7 1 0 -3.087821 -2.082423 -0.664277 8 1 0 -1.067853 -2.361998 0.769136 9 1 0 -2.635839 2.201436 -0.592524 10 1 0 -3.889211 0.156978 -1.287612 11 8 0 2.294700 1.036494 -0.510224 12 16 0 2.239442 -0.369575 -0.427124 13 8 0 1.867390 -1.449876 -1.248665 14 6 0 -0.349161 2.231530 0.729717 15 1 0 -0.634703 3.212131 0.376558 16 1 0 0.584734 2.239345 1.275353 17 6 0 0.369395 -0.407428 1.817359 18 1 0 0.944828 0.400281 2.246158 19 1 0 0.663316 -1.377815 2.188585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347294 0.000000 3 C 2.468728 1.473616 0.000000 4 C 2.873019 2.525388 1.487445 0.000000 5 C 2.438749 2.833591 2.525575 1.472900 0.000000 6 C 1.457925 2.438813 2.874414 2.469029 1.348545 7 H 1.090312 2.134887 3.471390 3.961343 3.395743 8 H 2.130048 1.090655 2.189941 3.498044 3.924028 9 H 3.442590 3.923324 3.496673 2.187275 1.089899 10 H 2.183585 3.393739 3.961276 3.470904 2.135984 11 O 5.323286 4.543789 3.535024 3.509038 4.605552 12 S 4.836633 3.908508 3.221193 3.743115 4.808696 13 O 4.493336 3.720323 3.580862 4.273430 5.031093 14 C 4.210348 3.772791 2.483194 1.341829 2.441376 15 H 4.869381 4.656171 3.483959 2.134854 2.701019 16 H 4.911939 4.213219 2.772415 2.143506 3.454237 17 C 3.673669 2.442062 1.343189 2.486272 3.776749 18 H 4.596346 3.451394 2.139222 2.769198 4.210874 19 H 4.042453 2.702555 2.136387 3.486125 4.658886 6 7 8 9 10 6 C 0.000000 7 H 2.185134 0.000000 8 H 3.442325 2.492610 0.000000 9 H 2.131885 4.308234 5.013744 0.000000 10 H 1.088794 2.458798 4.305289 2.496777 0.000000 11 O 5.361906 6.222773 4.949067 5.066959 6.294333 12 S 5.248810 5.600877 4.042151 5.514148 6.211126 13 O 5.121540 5.029487 3.676838 5.834524 5.976784 14 C 3.672297 5.296571 4.649578 2.641614 4.572236 15 H 4.040881 5.927346 5.604699 2.442370 4.763953 16 H 4.599346 5.993955 4.915247 3.723236 5.560685 17 C 4.215185 4.573453 2.642877 4.652434 5.300484 18 H 4.911347 5.558481 3.723260 4.911563 5.992884 19 H 4.873290 4.765115 2.445485 5.606248 5.930011 11 12 13 14 15 11 O 0.000000 12 S 1.409606 0.000000 13 O 2.628673 1.407268 0.000000 14 C 3.155244 3.847713 4.730734 0.000000 15 H 3.755154 4.662106 5.534991 1.080664 0.000000 16 H 2.749385 3.527456 4.650400 1.081637 1.800325 17 C 3.348037 2.921680 3.568079 2.943364 4.023100 18 H 3.134416 3.068410 4.060540 2.706931 3.727845 19 H 3.971633 3.216000 3.642757 4.022533 5.102538 16 17 18 19 16 H 0.000000 17 C 2.710267 0.000000 18 H 2.110518 1.080456 0.000000 19 H 3.731489 1.079744 1.801163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022100 0.6788325 0.5851847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.4829058510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002721 0.001813 0.000349 Rot= 1.000000 -0.000029 -0.000179 -0.000645 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128718028395E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441066 -0.000163801 0.000084272 2 6 -0.000220350 -0.000035400 -0.000445905 3 6 -0.002134208 -0.000368148 -0.002181718 4 6 -0.001245171 -0.002054955 -0.000483272 5 6 -0.001100511 -0.001935270 -0.000394132 6 6 0.000385630 0.001729776 0.000947925 7 1 0.000251737 0.000404593 0.000211722 8 1 -0.000095985 0.000315628 0.000108184 9 1 -0.000055344 0.000042502 -0.000063785 10 1 0.000217287 0.000124838 -0.000041222 11 8 0.000345918 -0.000658901 0.000152629 12 16 0.000419614 0.000762258 0.000140531 13 8 -0.000023748 -0.000253049 -0.000251341 14 6 0.000479848 0.002011890 0.000360993 15 1 0.000152100 0.000253365 -0.000069605 16 1 0.000231022 -0.000114081 -0.000067026 17 6 0.001522340 -0.000049186 0.002193706 18 1 0.000302650 0.000072522 -0.000005298 19 1 0.000126104 -0.000084582 -0.000196658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193706 RMS 0.000826058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015245 at pt 175 Maximum DWI gradient std dev = 1.305125634 at pt 311 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25954 NET REACTION COORDINATE UP TO THIS POINT = 8.93633 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521823 -1.226697 -0.299834 2 6 0 -1.425423 -1.375423 0.467737 3 6 0 -0.659532 -0.220638 0.965443 4 6 0 -1.074403 1.123540 0.483529 5 6 0 -2.317220 1.200465 -0.303321 6 6 0 -2.996292 0.100996 -0.676060 7 1 0 -3.087700 -2.082266 -0.665735 8 1 0 -1.059843 -2.360621 0.755866 9 1 0 -2.657459 2.200460 -0.576280 10 1 0 -3.908809 0.157792 -1.266872 11 8 0 2.310647 1.034313 -0.506473 12 16 0 2.246842 -0.371747 -0.427154 13 8 0 1.870218 -1.449487 -1.250761 14 6 0 -0.359026 2.236014 0.724428 15 1 0 -0.648773 3.217038 0.374829 16 1 0 0.581380 2.242610 1.260784 17 6 0 0.363966 -0.402131 1.822588 18 1 0 0.936321 0.408583 2.250101 19 1 0 0.662894 -1.372260 2.189332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346618 0.000000 3 C 2.466011 1.472355 0.000000 4 C 2.869197 2.523545 1.487001 0.000000 5 C 2.435773 2.832849 2.525317 1.472971 0.000000 6 C 1.459258 2.440433 2.873748 2.466556 1.344956 7 H 1.089081 2.132499 3.467333 3.956180 3.391358 8 H 2.130181 1.089625 2.187167 3.494818 3.922271 9 H 3.440962 3.923623 3.497189 2.188382 1.090989 10 H 2.185338 3.395118 3.960333 3.468491 2.132781 11 O 5.339254 4.551278 3.544489 3.527978 4.635303 12 S 4.846372 3.910720 3.226325 3.754451 4.828857 13 O 4.499325 3.717522 3.580680 4.277736 5.045248 14 C 4.209177 3.774330 2.486671 1.344395 2.441957 15 H 4.869319 4.658596 3.488059 2.139092 2.703733 16 H 4.909327 4.212641 2.773928 2.144309 3.454617 17 C 3.675917 2.446391 1.347289 2.487902 3.778434 18 H 4.597289 3.455044 2.143131 2.770370 4.211006 19 H 4.044695 2.706467 2.138445 3.486686 4.659754 6 7 8 9 10 6 C 0.000000 7 H 2.185199 0.000000 8 H 3.443806 2.492114 0.000000 9 H 2.128970 4.305212 5.013027 0.000000 10 H 1.088564 2.460376 4.307027 2.493048 0.000000 11 O 5.391053 6.235430 4.947654 5.103612 6.326779 12 S 5.270285 5.607150 4.036003 5.539915 6.235190 13 O 5.139767 5.032257 3.666330 5.854648 5.998397 14 C 3.670810 5.293936 4.649859 2.641193 4.570038 15 H 4.040413 5.925687 5.605752 2.443944 4.762564 16 H 4.597566 5.989839 4.913074 3.723796 5.558535 17 C 4.217548 4.574779 2.645905 4.653714 5.302348 18 H 4.911463 5.558702 3.726379 4.910652 5.992268 19 H 4.875509 4.766809 2.449389 5.606931 5.931852 11 12 13 14 15 11 O 0.000000 12 S 1.409741 0.000000 13 O 2.630059 1.407727 0.000000 14 C 3.175902 3.862268 4.738546 0.000000 15 H 3.781421 4.680507 5.546559 1.081009 0.000000 16 H 2.752007 3.529556 4.647638 1.082629 1.802138 17 C 3.358193 2.933852 3.579277 2.947623 4.027410 18 H 3.143089 3.081246 4.071931 2.710185 3.730494 19 H 3.971656 3.218061 3.646620 4.026152 5.106324 16 17 18 19 16 H 0.000000 17 C 2.712480 0.000000 18 H 2.113856 1.080561 0.000000 19 H 3.733112 1.079356 1.802735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5048687 0.6750167 0.5817625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.2401672654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.002167 0.000384 0.000371 Rot= 1.000000 0.000056 -0.000112 -0.000283 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129141337251E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534535 0.000292563 -0.000360354 2 6 0.000339966 0.000173165 0.000054605 3 6 0.001731411 0.000336286 0.001905895 4 6 0.000126360 0.001228676 0.000380562 5 6 0.000552752 0.002043776 0.000993674 6 6 -0.000750840 -0.002391581 -0.000547266 7 1 -0.000208272 -0.000043210 -0.000047332 8 1 0.000039548 -0.000294323 -0.000037595 9 1 0.000315345 -0.000163584 -0.000001731 10 1 -0.000078967 -0.000133494 0.000014952 11 8 0.000259917 -0.000983433 0.000143135 12 16 0.000281462 0.000586384 -0.000164743 13 8 0.000145643 0.000267032 0.000081213 14 6 -0.000059646 -0.000968305 -0.000443963 15 1 0.000015499 -0.000268281 0.000137854 16 1 -0.000307456 0.000053547 -0.000153443 17 6 -0.001576433 0.000377475 -0.002165731 18 1 -0.000189147 -0.000110933 0.000064132 19 1 -0.000102606 -0.000001761 0.000146135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391581 RMS 0.000746465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011270 at pt 143 Maximum DWI gradient std dev = 1.203894853 at pt 214 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26260 NET REACTION COORDINATE UP TO THIS POINT = 9.19893 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522652 -1.229210 -0.302161 2 6 0 -1.421990 -1.373840 0.460995 3 6 0 -0.664146 -0.215266 0.966182 4 6 0 -1.086294 1.128581 0.488350 5 6 0 -2.335480 1.202613 -0.288532 6 6 0 -3.006286 0.096142 -0.669277 7 1 0 -3.085300 -2.085844 -0.670416 8 1 0 -1.045519 -2.360567 0.736594 9 1 0 -2.682411 2.201139 -0.554574 10 1 0 -3.923264 0.149835 -1.253823 11 8 0 2.318617 1.030981 -0.503890 12 16 0 2.253744 -0.373035 -0.426530 13 8 0 1.876495 -1.448317 -1.252968 14 6 0 -0.366204 2.238009 0.717323 15 1 0 -0.661104 3.217978 0.369727 16 1 0 0.578318 2.247840 1.245146 17 6 0 0.360150 -0.396448 1.816334 18 1 0 0.926423 0.414507 2.250830 19 1 0 0.660831 -1.365823 2.184717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467959 1.473715 0.000000 4 C 2.871796 2.524985 1.487432 0.000000 5 C 2.439054 2.834496 2.525479 1.472920 0.000000 6 C 1.457819 2.438926 2.873556 2.468279 1.348787 7 H 1.089039 2.133927 3.469799 3.958698 3.394409 8 H 2.130940 1.091474 2.190999 3.498206 3.925702 9 H 3.443332 3.924350 3.496442 2.187616 1.090043 10 H 2.183837 3.393901 3.960249 3.470089 2.135693 11 O 5.346686 4.550418 3.551214 3.547884 4.662237 12 S 4.854119 3.911564 3.237070 3.774614 4.854142 13 O 4.506056 3.717959 3.591643 4.295429 5.069350 14 C 4.208471 3.771716 2.483799 1.342307 2.441688 15 H 4.867677 4.655327 3.484671 2.135518 2.701580 16 H 4.909181 4.211020 2.772802 2.143925 3.454691 17 C 3.673155 2.443003 1.343417 2.486253 3.775432 18 H 4.595181 3.452062 2.139356 2.768982 4.208264 19 H 4.042003 2.703595 2.136393 3.485994 4.657436 6 7 8 9 10 6 C 0.000000 7 H 2.183417 0.000000 8 H 3.443328 2.493163 0.000000 9 H 2.132854 4.307431 5.015546 0.000000 10 H 1.088772 2.457806 4.306426 2.497301 0.000000 11 O 5.408870 6.240565 4.935465 5.136353 6.348220 12 S 5.286490 5.612361 4.023467 5.568519 6.254058 13 O 5.154377 5.036390 3.650853 5.881319 6.015921 14 C 3.671551 5.292921 4.648521 2.642707 4.571495 15 H 4.040454 5.923610 5.603796 2.444172 4.763518 16 H 4.598283 5.989349 4.912524 3.724719 5.559741 17 C 4.213527 4.572649 2.645659 4.650360 5.298295 18 H 4.908623 5.556920 3.725923 4.907752 5.989333 19 H 4.871383 4.764842 2.449124 5.603946 5.927454 11 12 13 14 15 11 O 0.000000 12 S 1.407641 0.000000 13 O 2.627453 1.407675 0.000000 14 C 3.186933 3.871702 4.743495 0.000000 15 H 3.798012 4.693158 5.553995 1.080800 0.000000 16 H 2.751093 3.531365 4.646226 1.082043 1.801025 17 C 3.355084 2.935419 3.581389 2.945468 4.024886 18 H 3.147496 3.090350 4.080361 2.710662 3.730716 19 H 3.965039 3.215838 3.647235 4.024382 5.104207 16 17 18 19 16 H 0.000000 17 C 2.714058 0.000000 18 H 2.119832 1.080323 0.000000 19 H 3.734724 1.079723 1.801245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5086848 0.6719584 0.5786009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0920229810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.003081 0.001355 0.000541 Rot= 1.000000 -0.000035 -0.000182 -0.000558 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129514692579E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506624 0.000103523 0.000217136 2 6 0.000107497 -0.000226376 -0.000191091 3 6 -0.001770451 -0.000397767 -0.001858990 4 6 -0.000877932 -0.001316239 -0.000264740 5 6 -0.001028568 -0.002221142 -0.000607162 6 6 0.000377918 0.002298442 0.001077424 7 1 -0.000003099 -0.000170157 -0.000070692 8 1 -0.000260215 0.000717563 0.000025886 9 1 -0.000066113 -0.000107884 -0.000013166 10 1 0.000201283 0.000059500 -0.000061738 11 8 0.000390428 0.001171799 0.000137683 12 16 0.000126490 -0.001329838 -0.000151031 13 8 0.000123579 0.000068431 0.000098087 14 6 0.000392939 0.001406855 0.000216937 15 1 0.000162003 0.000120431 -0.000001822 16 1 0.000048437 -0.000101109 -0.000160022 17 6 0.001152331 -0.000114293 0.001792279 18 1 0.000272612 0.000103440 0.000018276 19 1 0.000144238 -0.000065176 -0.000203254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298442 RMS 0.000769022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012739 at pt 258 Maximum DWI gradient std dev = 1.281192997 at pt 306 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 9.45997 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525886 -1.229354 -0.302648 2 6 0 -1.420494 -1.373110 0.453177 3 6 0 -0.666479 -0.214531 0.960009 4 6 0 -1.092722 1.128258 0.484228 5 6 0 -2.349272 1.199828 -0.281388 6 6 0 -3.022214 0.097445 -0.655326 7 1 0 -3.082573 -2.089244 -0.677077 8 1 0 -1.040216 -2.356342 0.725613 9 1 0 -2.704109 2.198731 -0.538526 10 1 0 -3.945125 0.150156 -1.230488 11 8 0 2.334583 1.031376 -0.499032 12 16 0 2.258421 -0.375495 -0.426588 13 8 0 1.879311 -1.447664 -1.255249 14 6 0 -0.374399 2.241604 0.708985 15 1 0 -0.673444 3.221691 0.364595 16 1 0 0.575817 2.251100 1.227099 17 6 0 0.354952 -0.391041 1.819697 18 1 0 0.917796 0.423059 2.253565 19 1 0 0.661514 -1.360081 2.183142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346784 0.000000 3 C 2.466082 1.472319 0.000000 4 C 2.869053 2.522944 1.486989 0.000000 5 C 2.435687 2.832354 2.524534 1.473162 0.000000 6 C 1.459835 2.440659 2.873347 2.466596 1.344593 7 H 1.090646 2.133735 3.468733 3.957329 3.392977 8 H 2.129469 1.088842 2.186772 3.493345 3.920972 9 H 3.440809 3.922906 3.495909 2.188266 1.090796 10 H 2.185903 3.395412 3.959898 3.468881 2.132920 11 O 5.364105 4.559480 3.561946 3.566877 4.691934 12 S 4.861483 3.911987 3.240925 3.784312 4.871710 13 O 4.512302 3.716584 3.592914 4.300481 5.083162 14 C 4.207118 3.771726 2.486147 1.343891 2.442593 15 H 4.867088 4.655978 3.487433 2.138356 2.704371 16 H 4.906551 4.209408 2.773801 2.143981 3.454975 17 C 3.675098 2.446232 1.346677 2.487471 3.776010 18 H 4.596045 3.454739 2.142366 2.769484 4.207504 19 H 4.044225 2.706974 2.138201 3.486472 4.657454 6 7 8 9 10 6 C 0.000000 7 H 2.187629 0.000000 8 H 3.443309 2.492008 0.000000 9 H 2.128435 4.306874 5.011515 0.000000 10 H 1.088740 2.462756 4.306664 2.493109 0.000000 11 O 5.439846 6.254243 4.936158 5.172301 6.383283 12 S 5.306703 5.614793 4.016506 5.591590 6.277463 13 O 5.174187 5.036488 3.643233 5.900647 6.039677 14 C 3.670107 5.292600 4.645933 2.643042 4.570098 15 H 4.039539 5.924104 5.601723 2.446565 4.762616 16 H 4.596474 5.987344 4.908316 3.725331 5.558112 17 C 4.215401 4.575408 2.646870 4.650376 5.299734 18 H 4.908293 5.559072 3.727401 4.905811 5.988413 19 H 4.873513 4.767674 2.452103 5.603574 5.929149 11 12 13 14 15 11 O 0.000000 12 S 1.410792 0.000000 13 O 2.631497 1.407107 0.000000 14 C 3.203520 3.882071 4.748487 0.000000 15 H 3.819890 4.707605 5.562673 1.081019 0.000000 16 H 2.749638 3.530557 4.641336 1.082332 1.801835 17 C 3.364329 2.944355 3.591018 2.948975 4.028244 18 H 3.155016 3.101320 4.090953 2.713411 3.732638 19 H 3.963872 3.214064 3.648730 4.027206 5.107040 16 17 18 19 16 H 0.000000 17 C 2.716774 0.000000 18 H 2.124221 1.080645 0.000000 19 H 3.736575 1.079403 1.802839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5118996 0.6684801 0.5754033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8683295032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.003324 0.000913 0.000068 Rot= 1.000000 0.000174 -0.000172 -0.000280 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129829653183E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000745673 0.000045919 -0.000530889 2 6 -0.000181970 0.000321852 -0.000172847 3 6 0.001383515 0.000349794 0.001582459 4 6 -0.000019273 0.000766838 0.000095425 5 6 0.000713439 0.002420632 0.001145946 6 6 -0.000804400 -0.003166366 -0.000705404 7 1 0.000121609 0.000685745 0.000284009 8 1 0.000250281 -0.000640452 0.000015342 9 1 0.000273193 -0.000042058 0.000012189 10 1 0.000023381 -0.000140277 0.000062614 11 8 0.000092913 -0.002228621 0.000169738 12 16 0.000483883 0.002169254 0.000131984 13 8 0.000011667 -0.000012536 -0.000193434 14 6 -0.000129303 -0.000516779 -0.000333358 15 1 0.000072725 -0.000231088 0.000086705 16 1 -0.000120216 0.000015792 -0.000109013 17 6 -0.001190484 0.000329652 -0.001699386 18 1 -0.000144645 -0.000143939 0.000038830 19 1 -0.000090643 0.000016639 0.000119091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166366 RMS 0.000849177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013162 at pt 191 Maximum DWI gradient std dev = 1.335823728 at pt 417 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26179 NET REACTION COORDINATE UP TO THIS POINT = 9.72177 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.527494 -1.231579 -0.304090 2 6 0 -1.416624 -1.372458 0.444647 3 6 0 -0.669917 -0.210187 0.958317 4 6 0 -1.103100 1.132332 0.486435 5 6 0 -2.367658 1.202443 -0.265853 6 6 0 -3.031668 0.091830 -0.648354 7 1 0 -3.085045 -2.087979 -0.675051 8 1 0 -1.022484 -2.358299 0.701965 9 1 0 -2.732355 2.201052 -0.511674 10 1 0 -3.959920 0.141671 -1.215178 11 8 0 2.338692 1.027407 -0.497357 12 16 0 2.265796 -0.375316 -0.425259 13 8 0 1.884054 -1.446087 -1.256073 14 6 0 -0.380254 2.243729 0.698834 15 1 0 -0.683052 3.222042 0.354909 16 1 0 0.576641 2.255359 1.205515 17 6 0 0.351820 -0.385533 1.813669 18 1 0 0.908367 0.429022 2.253899 19 1 0 0.660598 -1.353684 2.178125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347028 0.000000 3 C 2.467287 1.473874 0.000000 4 C 2.870871 2.524682 1.487507 0.000000 5 C 2.439564 2.835382 2.525161 1.473078 0.000000 6 C 1.457436 2.438680 2.872364 2.467745 1.349325 7 H 1.087151 2.132914 3.467973 3.955700 3.392487 8 H 2.132299 1.092447 2.191895 3.498208 3.927473 9 H 3.444998 3.926280 3.496942 2.189260 1.091170 10 H 2.183516 3.393517 3.958788 3.469628 2.135826 11 O 5.368439 4.555120 3.564036 3.581171 4.715290 12 S 4.870677 3.912958 3.249609 3.801795 4.897308 13 O 4.518190 3.713804 3.599130 4.313660 5.106104 14 C 4.206454 3.770343 2.484540 1.342692 2.442268 15 H 4.865283 4.653559 3.484891 2.135562 2.702225 16 H 4.906455 4.208692 2.773794 2.144714 3.455786 17 C 3.673030 2.444512 1.343994 2.486415 3.773810 18 H 4.594131 3.453159 2.139649 2.768496 4.204719 19 H 4.042305 2.705578 2.136770 3.486076 4.655872 6 7 8 9 10 6 C 0.000000 7 H 2.180626 0.000000 8 H 3.444316 2.494675 0.000000 9 H 2.134733 4.306608 5.018392 0.000000 10 H 1.088772 2.455297 4.307414 2.498576 0.000000 11 O 5.453336 6.257325 4.919235 5.205110 6.400961 12 S 5.322699 5.623798 4.001954 5.623758 6.296887 13 O 5.186409 5.043962 3.621326 5.930176 6.055962 14 C 3.670910 5.288398 4.646625 2.645663 4.571225 15 H 4.039896 5.918337 5.601416 2.448067 4.763583 16 H 4.597563 5.984068 4.908829 3.728425 5.559480 17 C 4.211583 4.572100 2.648849 4.648633 5.295561 18 H 4.905165 5.555302 3.729053 4.903401 5.984754 19 H 4.869428 4.765464 2.453786 5.602080 5.924507 11 12 13 14 15 11 O 0.000000 12 S 1.406465 0.000000 13 O 2.626883 1.408023 0.000000 14 C 3.209825 3.889031 4.750104 0.000000 15 H 3.830629 4.716498 5.565674 1.080309 0.000000 16 H 2.740887 3.526063 4.633514 1.082825 1.801342 17 C 3.359300 2.945540 3.591077 2.948187 4.026604 18 H 3.158054 3.109254 4.097304 2.715130 3.733595 19 H 3.955224 3.211148 3.646793 4.026544 5.105564 16 17 18 19 16 H 0.000000 17 C 2.719321 0.000000 18 H 2.131820 1.080299 0.000000 19 H 3.738745 1.079578 1.801436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5168868 0.6658788 0.5726205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7689137685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_irc_endo.chk" B after Tr= -0.003168 0.001486 -0.000189 Rot= 1.000000 0.000133 -0.000265 -0.000597 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130077523983E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846881 0.000458901 0.000514728 2 6 0.000647106 -0.000450008 -0.000009179 3 6 -0.001148331 -0.000432527 -0.001302657 4 6 -0.000709245 -0.000730956 -0.000101646 5 6 -0.001354232 -0.002400931 -0.000772204 6 6 0.000370993 0.003399059 0.001375640 7 1 -0.000344351 -0.001045322 -0.000458911 8 1 -0.000548549 0.001167599 -0.000021910 9 1 0.000232502 -0.000733553 0.000032303 10 1 0.000227089 0.000061866 -0.000129957 11 8 0.000411039 0.002266906 0.000146820 12 16 -0.000100408 -0.002660023 -0.000409804 13 8 0.000247477 0.000356019 0.000387572 14 6 0.000615907 0.000603907 0.000091751 15 1 0.000057510 0.000294133 0.000022189 16 1 -0.000303188 -0.000121892 -0.000267797 17 6 0.000534380 -0.000042616 0.001026465 18 1 0.000214068 0.000086037 0.000027729 19 1 0.000103351 -0.000076600 -0.000151130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399059 RMS 0.000907781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017069 at pt 1536 Maximum DWI gradient std dev = 1.515417262 at pt 1536 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10326 NET REACTION COORDINATE UP TO THIS POINT = 9.82503 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000262 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00762 -9.82503 2 -0.00761 -9.72177 3 -0.00757 -9.45997 4 -0.00753 -9.19893 5 -0.00749 -8.93633 6 -0.00745 -8.67678 7 -0.00741 -8.41990 8 -0.00736 -8.16174 9 -0.00731 -7.90027 10 -0.00724 -7.63775 11 -0.00718 -7.37520 12 -0.00712 -7.11374 13 -0.00706 -6.87648 14 -0.00698 -6.61724 15 -0.00688 -6.35584 16 -0.00678 -6.09255 17 -0.00667 -5.82805 18 -0.00654 -5.56301 19 -0.00641 -5.29784 20 -0.00626 -5.03256 21 -0.00610 -4.76730 22 -0.00592 -4.50199 23 -0.00573 -4.23665 24 -0.00551 -3.97128 25 -0.00527 -3.70588 26 -0.00501 -3.44048 27 -0.00472 -3.17510 28 -0.00440 -2.90980 29 -0.00405 -2.64461 30 -0.00366 -2.37970 31 -0.00326 -2.11543 32 -0.00281 -1.85156 33 -0.00236 -1.59163 34 -0.00185 -1.32798 35 -0.00135 -1.06248 36 -0.00087 -0.79687 37 -0.00045 -0.53119 38 -0.00013 -0.26563 39 0.00000 0.00000 40 -0.00017 0.26567 41 -0.00080 0.53126 42 -0.00205 0.79689 43 -0.00413 1.06255 44 -0.00718 1.32825 45 -0.01122 1.59397 46 -0.01616 1.85969 47 -0.02180 2.12543 48 -0.02786 2.39116 49 -0.03406 2.65689 50 -0.04009 2.92260 51 -0.04566 3.18828 52 -0.05050 3.45383 53 -0.05441 3.71903 54 -0.05739 3.98357 55 -0.05962 4.24776 56 -0.06130 4.51213 57 -0.06262 4.77654 58 -0.06371 5.04011 59 -0.06464 5.30077 60 -0.06536 5.55817 61 -0.06608 5.82086 62 -0.06670 6.08262 63 -0.06728 6.34435 64 -0.06777 6.60177 65 -0.06823 6.85564 66 -0.06858 7.10764 67 -0.06895 7.36890 68 -0.06930 7.63003 69 -0.06961 7.88920 70 -0.06989 8.14870 71 -0.07015 8.40757 72 -0.07038 8.66423 73 -0.07060 8.92044 74 -0.07075 9.17205 75 -0.07090 9.43144 76 -0.07106 9.69015 77 -0.07120 9.94524 78 -0.07131 10.19901 79 -0.07139 10.45293 80 -0.07148 10.70819 81 -0.07152 10.80978 -------------------------------------------------------------------------- Total number of points: 80 Total number of gradient calculations: 81 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.527494 -1.231579 -0.304090 2 6 0 -1.416624 -1.372458 0.444647 3 6 0 -0.669917 -0.210187 0.958317 4 6 0 -1.103100 1.132332 0.486435 5 6 0 -2.367658 1.202443 -0.265853 6 6 0 -3.031668 0.091830 -0.648354 7 1 0 -3.085045 -2.087979 -0.675051 8 1 0 -1.022484 -2.358299 0.701965 9 1 0 -2.732355 2.201052 -0.511674 10 1 0 -3.959920 0.141671 -1.215178 11 8 0 2.338692 1.027407 -0.497357 12 16 0 2.265796 -0.375316 -0.425259 13 8 0 1.884054 -1.446087 -1.256073 14 6 0 -0.380254 2.243729 0.698834 15 1 0 -0.683052 3.222042 0.354909 16 1 0 0.576641 2.255359 1.205515 17 6 0 0.351820 -0.385533 1.813669 18 1 0 0.908367 0.429022 2.253899 19 1 0 0.660598 -1.353684 2.178125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347028 0.000000 3 C 2.467287 1.473874 0.000000 4 C 2.870871 2.524682 1.487507 0.000000 5 C 2.439564 2.835382 2.525161 1.473078 0.000000 6 C 1.457436 2.438680 2.872364 2.467745 1.349325 7 H 1.087151 2.132914 3.467973 3.955700 3.392487 8 H 2.132299 1.092447 2.191895 3.498208 3.927473 9 H 3.444998 3.926280 3.496942 2.189260 1.091170 10 H 2.183516 3.393517 3.958788 3.469628 2.135826 11 O 5.368439 4.555120 3.564036 3.581171 4.715290 12 S 4.870677 3.912958 3.249609 3.801795 4.897308 13 O 4.518190 3.713804 3.599130 4.313660 5.106104 14 C 4.206454 3.770343 2.484540 1.342692 2.442268 15 H 4.865283 4.653559 3.484891 2.135562 2.702225 16 H 4.906455 4.208692 2.773794 2.144714 3.455786 17 C 3.673030 2.444512 1.343994 2.486415 3.773810 18 H 4.594131 3.453159 2.139649 2.768496 4.204719 19 H 4.042305 2.705578 2.136770 3.486076 4.655872 6 7 8 9 10 6 C 0.000000 7 H 2.180626 0.000000 8 H 3.444316 2.494675 0.000000 9 H 2.134733 4.306608 5.018392 0.000000 10 H 1.088772 2.455297 4.307414 2.498576 0.000000 11 O 5.453336 6.257325 4.919235 5.205110 6.400961 12 S 5.322699 5.623798 4.001954 5.623758 6.296887 13 O 5.186409 5.043962 3.621326 5.930176 6.055962 14 C 3.670910 5.288398 4.646625 2.645663 4.571225 15 H 4.039896 5.918337 5.601416 2.448067 4.763583 16 H 4.597563 5.984068 4.908829 3.728425 5.559480 17 C 4.211583 4.572100 2.648849 4.648633 5.295561 18 H 4.905165 5.555302 3.729053 4.903401 5.984754 19 H 4.869428 4.765464 2.453786 5.602080 5.924507 11 12 13 14 15 11 O 0.000000 12 S 1.406465 0.000000 13 O 2.626883 1.408023 0.000000 14 C 3.209825 3.889031 4.750104 0.000000 15 H 3.830629 4.716498 5.565674 1.080309 0.000000 16 H 2.740887 3.526063 4.633514 1.082825 1.801342 17 C 3.359300 2.945540 3.591077 2.948187 4.026604 18 H 3.158054 3.109254 4.097304 2.715130 3.733595 19 H 3.955224 3.211148 3.646793 4.026544 5.105564 16 17 18 19 16 H 0.000000 17 C 2.719321 0.000000 18 H 2.131820 1.080299 0.000000 19 H 3.738745 1.079578 1.801436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5168868 0.6658788 0.5726205 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18717 -1.11839 -1.09002 -1.01300 -0.99024 Alpha occ. eigenvalues -- -0.90298 -0.83608 -0.76720 -0.73635 -0.72002 Alpha occ. eigenvalues -- -0.62807 -0.60563 -0.59327 -0.56137 -0.54504 Alpha occ. eigenvalues -- -0.54098 -0.52724 -0.52384 -0.50875 -0.49087 Alpha occ. eigenvalues -- -0.48662 -0.44860 -0.44039 -0.43994 -0.42711 Alpha occ. eigenvalues -- -0.40061 -0.39695 -0.35183 -0.31925 Alpha virt. eigenvalues -- -0.02990 -0.01255 0.01589 0.03694 0.03974 Alpha virt. eigenvalues -- 0.09322 0.11214 0.13939 0.14303 0.15376 Alpha virt. eigenvalues -- 0.16787 0.18922 0.19557 0.19906 0.21102 Alpha virt. eigenvalues -- 0.21420 0.21677 0.22020 0.22275 0.22487 Alpha virt. eigenvalues -- 0.22637 0.22783 0.23851 0.30538 0.31349 Alpha virt. eigenvalues -- 0.31704 0.32819 0.35438 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18717 -1.11839 -1.09002 -1.01300 -0.99024 1 1 C 1S 0.00246 -0.00219 0.32964 0.37411 -0.17684 2 1PX 0.00166 -0.00041 0.07141 -0.00005 -0.09983 3 1PY 0.00082 -0.00128 0.08934 0.06916 0.06925 4 1PZ 0.00076 -0.00044 0.04704 -0.00007 -0.07017 5 2 C 1S 0.00725 -0.00204 0.34884 0.13628 -0.37103 6 1PX 0.00355 0.00052 -0.03547 -0.15690 -0.02416 7 1PY 0.00296 -0.00230 0.11079 -0.02375 -0.01854 8 1PZ 0.00063 -0.00044 -0.02433 -0.10654 -0.02175 9 3 C 1S 0.01884 -0.01064 0.40188 -0.30388 -0.29602 10 1PX 0.00909 -0.00202 -0.04835 -0.13593 -0.05757 11 1PY 0.00031 -0.00483 0.01912 -0.08640 0.18787 12 1PZ -0.00171 -0.00098 -0.03936 -0.09290 -0.06275 13 4 C 1S 0.01040 -0.01352 0.39465 -0.28261 0.31948 14 1PX 0.00466 -0.00360 -0.02327 -0.15393 -0.05463 15 1PY -0.00277 -0.00033 -0.06330 -0.05524 0.18744 16 1PZ 0.00080 -0.00107 -0.00890 -0.08631 -0.06520 17 5 C 1S 0.00278 -0.00560 0.34360 0.15176 0.37221 18 1PX 0.00174 -0.00224 0.04600 -0.11757 0.04079 19 1PY -0.00093 0.00072 -0.10392 -0.12480 0.01902 20 1PZ 0.00073 -0.00120 0.02963 -0.06691 0.01738 21 6 C 1S 0.00174 -0.00316 0.32580 0.37624 0.15929 22 1PX 0.00121 -0.00141 0.10470 0.04580 0.02547 23 1PY -0.00002 -0.00057 0.00468 -0.04138 0.14202 24 1PZ 0.00062 -0.00086 0.06552 0.03046 0.00960 25 7 H 1S 0.00048 -0.00043 0.09712 0.14455 -0.07118 26 8 H 1S 0.00342 0.00041 0.10833 0.03030 -0.16938 27 9 H 1S 0.00072 -0.00196 0.10691 0.03781 0.17215 28 10 H 1S 0.00027 -0.00078 0.09530 0.14439 0.06336 29 11 O 1S 0.45388 -0.58002 -0.02727 0.02588 0.00726 30 1PX -0.02407 0.00271 -0.00390 0.00835 0.00084 31 1PY -0.26022 0.17581 0.01087 -0.00925 0.00034 32 1PZ -0.01383 -0.02713 0.00304 -0.00749 -0.00265 33 12 S 1S 0.63508 0.00586 -0.01084 0.00305 -0.00203 34 1PX -0.06375 -0.08562 -0.01202 0.01734 0.01024 35 1PY 0.07247 -0.46505 -0.01161 0.00892 0.00084 36 1PZ -0.18262 -0.14503 0.01008 -0.01803 -0.01528 37 1D 0 -0.03665 0.03400 0.00184 -0.00188 -0.00038 38 1D+1 0.01790 0.01864 -0.00059 0.00107 0.00115 39 1D-1 0.05098 0.05770 -0.00011 -0.00006 0.00142 40 1D+2 -0.09469 0.02693 0.00394 -0.00405 -0.00196 41 1D-2 0.03295 0.01743 -0.00084 0.00128 0.00033 42 13 O 1S 0.44393 0.58913 -0.00119 0.00429 0.01366 43 1PX 0.06261 0.05366 -0.00355 0.00485 0.00480 44 1PY 0.21404 0.12656 -0.00276 0.00265 0.00317 45 1PZ 0.12989 0.12049 0.00138 -0.00315 -0.00229 46 14 C 1S 0.00725 -0.01233 0.19171 -0.31932 0.32506 47 1PX 0.00093 -0.00095 -0.05448 0.02781 -0.09091 48 1PY -0.00420 0.00466 -0.09295 0.09988 -0.05703 49 1PZ -0.00014 0.00014 -0.01540 -0.00466 -0.04171 50 15 H 1S 0.00179 -0.00385 0.06334 -0.10751 0.14597 51 16 H 1S 0.00577 -0.00896 0.06825 -0.14196 0.09732 52 17 C 1S 0.02008 -0.01049 0.19682 -0.34221 -0.30240 53 1PX 0.00281 -0.00029 -0.08396 0.07220 0.08000 54 1PY 0.00174 -0.00566 0.01916 -0.04760 0.04064 55 1PZ -0.01080 0.00219 -0.07088 0.06744 0.06260 56 18 H 1S 0.01072 -0.00882 0.07052 -0.15081 -0.08889 57 19 H 1S 0.00855 -0.00155 0.06552 -0.11784 -0.13841 6 7 8 9 10 O O O O O Eigenvalues -- -0.90298 -0.83608 -0.76720 -0.73635 -0.72002 1 1 C 1S 0.28821 0.28565 0.08717 -0.03650 -0.23392 2 1PX 0.12151 -0.18703 -0.15435 0.00003 0.01237 3 1PY -0.14299 0.03110 0.14212 0.01930 0.16258 4 1PZ 0.08169 -0.12283 -0.10517 0.00201 0.00807 5 2 C 1S 0.28933 -0.21108 -0.27815 0.02420 0.14065 6 1PX -0.14418 -0.11798 -0.03767 0.03385 0.22064 7 1PY -0.06556 -0.08026 0.20231 0.00758 0.09852 8 1PZ -0.10197 -0.07554 -0.03208 0.02816 0.14583 9 3 C 1S -0.13325 -0.17252 0.22667 0.03095 0.19004 10 1PX -0.14139 0.20120 -0.06259 -0.00659 -0.06818 11 1PY 0.01258 0.03944 0.29387 -0.03681 -0.17654 12 1PZ -0.12393 0.15474 -0.07527 0.01502 -0.06515 13 4 C 1S 0.14121 -0.16511 0.21752 -0.04364 -0.20119 14 1PX 0.11699 0.17545 0.12540 0.02211 0.17280 15 1PY 0.15001 0.16834 -0.26523 0.00427 -0.02829 16 1PZ 0.03473 0.07822 0.11532 0.01470 0.08540 17 5 C 1S -0.29445 -0.20568 -0.27818 -0.01191 -0.13625 18 1PX 0.14665 -0.12364 0.08996 -0.04091 -0.21649 19 1PY 0.09218 -0.05227 -0.17472 -0.01331 -0.13004 20 1PZ 0.08156 -0.07818 0.06594 -0.02354 -0.13074 21 6 C 1S -0.29373 0.28303 0.09936 0.03860 0.23967 22 1PX 0.00838 -0.10263 -0.01778 -0.02005 -0.11707 23 1PY -0.20514 -0.19045 -0.22784 0.02115 0.09623 24 1PZ 0.00853 -0.06029 -0.00415 -0.01170 -0.07278 25 7 H 1S 0.14155 0.19427 0.04209 -0.02613 -0.19054 26 8 H 1S 0.11902 -0.08532 -0.24798 0.01822 0.07898 27 9 H 1S -0.12166 -0.08377 -0.24969 -0.00114 -0.07246 28 10 H 1S -0.14320 0.19112 0.04989 0.03206 0.19598 29 11 O 1S 0.01230 -0.01857 0.01569 0.51475 -0.07523 30 1PX 0.00000 -0.01098 0.00157 0.01117 -0.00753 31 1PY 0.00348 0.00212 0.00659 0.29773 -0.04212 32 1PZ -0.00339 0.01342 -0.00717 -0.02726 -0.00041 33 12 S 1S -0.00921 0.01309 -0.02172 -0.51294 0.07422 34 1PX 0.00908 -0.01240 0.00277 -0.02063 0.00305 35 1PY 0.00272 -0.00492 0.00518 0.02295 -0.00147 36 1PZ -0.01647 0.02140 -0.01572 -0.06225 -0.00694 37 1D 0 -0.00061 0.00136 -0.00028 -0.00515 0.00045 38 1D+1 0.00114 -0.00086 0.00058 0.00383 0.00028 39 1D-1 0.00081 0.00087 0.00053 0.00803 -0.00109 40 1D+2 -0.00168 0.00217 -0.00085 -0.01605 0.00251 41 1D-2 0.00014 -0.00132 -0.00015 0.00529 -0.00133 42 13 O 1S 0.01126 -0.00726 0.01958 0.51363 -0.08222 43 1PX 0.00282 -0.00305 0.00093 -0.08215 0.01375 44 1PY 0.00089 -0.00008 -0.00325 -0.21687 0.04091 45 1PZ -0.00452 0.00706 -0.01167 -0.18475 0.02667 46 14 C 1S 0.34791 0.29484 -0.16486 0.04515 0.25631 47 1PX -0.02498 0.08212 0.00942 0.02861 0.15841 48 1PY -0.02440 0.05342 -0.18126 0.03020 0.14776 49 1PZ -0.01190 0.04019 0.03614 0.00990 0.05476 50 15 H 1S 0.15342 0.14346 -0.18257 0.03165 0.16756 51 16 H 1S 0.13826 0.19453 -0.07033 0.04007 0.20899 52 17 C 1S -0.33963 0.29960 -0.17400 -0.00860 -0.24926 53 1PX 0.02706 0.08630 -0.09803 -0.04141 -0.16515 54 1PY 0.00645 0.03574 0.14056 -0.00862 -0.03607 55 1PZ 0.01929 0.06463 -0.09175 -0.00418 -0.15020 56 18 H 1S -0.13622 0.20108 -0.07813 -0.02136 -0.21079 57 19 H 1S -0.15168 0.14737 -0.19106 -0.00948 -0.16053 11 12 13 14 15 O O O O O Eigenvalues -- -0.62807 -0.60563 -0.59327 -0.56137 -0.54504 1 1 C 1S -0.03816 -0.02933 0.18454 -0.00772 0.00244 2 1PX 0.21996 0.19536 -0.07459 0.02375 -0.02608 3 1PY 0.28228 -0.22563 -0.11784 -0.00234 -0.01994 4 1PZ 0.14130 0.12584 -0.04056 0.05528 -0.02616 5 2 C 1S -0.00318 0.07440 -0.17632 0.01330 -0.00312 6 1PX -0.13843 -0.17259 -0.11156 -0.06025 0.03067 7 1PY 0.22947 -0.20668 0.19172 -0.00791 0.01794 8 1PZ -0.09718 -0.13144 -0.05793 0.01927 0.00544 9 3 C 1S -0.10319 -0.02607 0.20275 0.00462 0.01826 10 1PX -0.14061 0.05543 0.11747 -0.04676 -0.01243 11 1PY 0.01722 0.30305 -0.00844 0.03293 -0.00356 12 1PZ -0.10023 -0.00044 0.12922 0.08732 -0.04561 13 4 C 1S -0.09127 -0.03202 -0.21604 0.00002 0.00066 14 1PX -0.07650 0.20804 -0.11968 0.00061 -0.01287 15 1PY -0.13222 -0.16546 -0.12724 0.00802 -0.03225 16 1PZ -0.04030 0.15646 -0.01764 0.07132 -0.01237 17 5 C 1S -0.01977 0.07386 0.17298 -0.01112 0.00743 18 1PX 0.04814 -0.26107 -0.05727 -0.04522 0.01236 19 1PY -0.29085 -0.02697 0.19667 -0.01393 0.03456 20 1PZ 0.03925 -0.14606 -0.02210 0.00839 0.00199 21 6 C 1S -0.02105 -0.02949 -0.18605 0.00793 -0.01109 22 1PX 0.31259 -0.01743 0.15056 -0.01905 -0.02256 23 1PY 0.01731 0.32360 -0.01668 0.03306 -0.01458 24 1PZ 0.19604 -0.01349 0.10147 0.01767 -0.01922 25 7 H 1S -0.27184 0.00636 0.19285 -0.02495 0.02907 26 8 H 1S -0.17953 0.08987 -0.24800 -0.00257 -0.00358 27 9 H 1S -0.19686 0.09194 0.23286 -0.00579 0.02362 28 10 H 1S -0.25209 0.00750 -0.21846 0.00975 0.01479 29 11 O 1S 0.00179 -0.01036 -0.00571 -0.00842 0.08309 30 1PX -0.01242 -0.04413 -0.00133 0.50536 0.22519 31 1PY 0.00904 0.00148 -0.00123 -0.04685 0.05038 32 1PZ 0.02596 0.03420 -0.01773 -0.20440 0.52114 33 12 S 1S 0.00427 0.00199 -0.00124 -0.00111 0.12111 34 1PX -0.00813 -0.03756 0.00316 0.55912 0.19784 35 1PY -0.00456 0.00835 0.00501 -0.03045 -0.17964 36 1PZ 0.02511 0.02430 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0.19557 0.19906 0.21102 0.21420 1 1 C 1S 0.20614 0.28283 0.06373 0.36986 0.07545 2 1PX 0.29531 -0.01115 0.22192 0.05597 0.04241 3 1PY 0.03677 -0.02809 0.16132 -0.11753 -0.01306 4 1PZ 0.20716 -0.00914 0.14673 0.03609 0.02861 5 2 C 1S -0.26688 -0.05319 -0.26645 -0.12791 0.07286 6 1PX 0.23305 0.10786 0.10642 0.24395 0.12827 7 1PY -0.19027 -0.02197 0.07273 -0.05616 -0.23386 8 1PZ 0.14553 0.06812 0.08078 0.16683 0.08589 9 3 C 1S 0.24073 0.28552 -0.06622 -0.18917 -0.05061 10 1PX 0.09514 0.26569 -0.07434 -0.20375 -0.08349 11 1PY -0.09694 0.01902 0.04174 0.03334 -0.05605 12 1PZ 0.10950 0.22112 -0.08310 -0.15782 -0.06170 13 4 C 1S 0.19180 -0.14698 -0.28120 0.13799 -0.09367 14 1PX -0.03200 -0.11141 -0.19719 0.14514 -0.10862 15 1PY 0.11569 -0.08894 -0.24647 0.16274 -0.16420 16 1PZ -0.06229 -0.05485 -0.05488 0.06187 -0.03873 17 5 C 1S -0.25205 0.27798 -0.07505 0.21153 -0.00211 18 1PX -0.00783 -0.14484 0.02068 -0.12162 0.01108 19 1PY 0.29703 -0.17503 -0.12084 -0.08346 0.30746 20 1PZ 0.00246 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populations: 1 1 1 C 1S 1.10750 2 1PX 0.99798 3 1PY 1.02497 4 1PZ 0.98005 5 2 C 1S 1.11435 6 1PX 1.00801 7 1PY 1.05480 8 1PZ 1.01756 9 3 C 1S 1.09175 10 1PX 0.92914 11 1PY 0.94549 12 1PZ 0.93519 13 4 C 1S 1.08969 14 1PX 0.96343 15 1PY 0.95543 16 1PZ 0.97462 17 5 C 1S 1.11403 18 1PX 0.98711 19 1PY 1.05412 20 1PZ 0.99303 21 6 C 1S 1.10776 22 1PX 1.04948 23 1PY 0.97572 24 1PZ 1.02296 25 7 H 1S 0.85372 26 8 H 1S 0.84314 27 9 H 1S 0.84936 28 10 H 1S 0.85102 29 11 O 1S 1.86886 30 1PX 1.58983 31 1PY 1.46185 32 1PZ 1.66068 33 12 S 1S 1.90014 34 1PX 0.77126 35 1PY 0.78691 36 1PZ 0.86276 37 1D 0 0.07390 38 1D+1 0.01561 39 1D-1 0.14302 40 1D+2 0.20116 41 1D-2 0.09961 42 13 O 1S 1.87002 43 1PX 1.58690 44 1PY 1.47754 45 1PZ 1.63959 46 14 C 1S 1.12709 47 1PX 1.08807 48 1PY 1.06651 49 1PZ 1.03617 50 15 H 1S 0.84398 51 16 H 1S 0.83521 52 17 C 1S 1.12406 53 1PX 1.07089 54 1PY 1.15919 55 1PZ 1.07441 56 18 H 1S 0.83453 57 19 H 1S 0.83880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194727 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901569 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.983181 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155923 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853723 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851022 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.581231 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.854369 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.574052 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.317846 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843977 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835205 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.428557 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834533 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838805 Mulliken charges: 1 1 C -0.110491 2 C -0.194727 3 C 0.098431 4 C 0.016819 5 C -0.148288 6 C -0.155923 7 H 0.146277 8 H 0.156860 9 H 0.150640 10 H 0.148978 11 O -0.581231 12 S 1.145631 13 O -0.574052 14 C -0.317846 15 H 0.156023 16 H 0.164795 17 C -0.428557 18 H 0.165467 19 H 0.161195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035786 2 C -0.037867 3 C 0.098431 4 C 0.016819 5 C 0.002352 6 C -0.006945 11 O -0.581231 12 S 1.145631 13 O -0.574052 14 C 0.002972 17 C -0.101895 APT charges: 1 1 C -0.110491 2 C -0.194727 3 C 0.098431 4 C 0.016819 5 C -0.148288 6 C -0.155923 7 H 0.146277 8 H 0.156860 9 H 0.150640 10 H 0.148978 11 O -0.581231 12 S 1.145631 13 O -0.574052 14 C -0.317846 15 H 0.156023 16 H 0.164795 17 C -0.428557 18 H 0.165467 19 H 0.161195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035786 2 C -0.037867 3 C 0.098431 4 C 0.016819 5 C 0.002352 6 C -0.006945 11 O -0.581231 12 S 1.145631 13 O -0.574052 14 C 0.002972 17 C -0.101895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1406 Y= 0.2882 Z= 1.5418 Tot= 1.5748 N-N= 3.287689137685D+02 E-N=-5.861725825185D+02 KE=-3.419567723558D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187167 -0.900876 2 O -1.118391 -0.876833 3 O -1.090016 -1.102793 4 O -1.013002 -1.021523 5 O -0.990238 -1.004610 6 O -0.902980 -0.910425 7 O -0.836079 -0.853350 8 O -0.767197 -0.773406 9 O -0.736347 -0.591640 10 O -0.720020 -0.730552 11 O -0.628072 -0.624127 12 O -0.605628 -0.577897 13 O -0.593272 -0.610944 14 O -0.561370 -0.389932 15 O -0.545041 -0.375648 16 O -0.540984 -0.364090 17 O -0.527237 -0.524965 18 O -0.523837 -0.498004 19 O -0.508751 -0.529135 20 O -0.490868 -0.489264 21 O -0.486619 -0.488361 22 O -0.448596 -0.440731 23 O -0.440390 -0.277061 24 O -0.439942 -0.267510 25 O -0.427111 -0.438088 26 O -0.400605 -0.415350 27 O -0.396955 -0.417207 28 O -0.351826 -0.246626 29 O -0.319252 -0.356889 30 V -0.029897 -0.304163 31 V -0.012554 -0.125421 32 V 0.015887 -0.084496 33 V 0.036941 -0.268973 34 V 0.039738 -0.270975 35 V 0.093216 -0.238442 36 V 0.112139 -0.001678 37 V 0.139393 -0.220298 38 V 0.143034 -0.214255 39 V 0.153757 -0.229176 40 V 0.167867 -0.196699 41 V 0.189223 -0.200958 42 V 0.195566 -0.206870 43 V 0.199061 -0.219804 44 V 0.211016 -0.212796 45 V 0.214204 -0.225941 46 V 0.216768 -0.238954 47 V 0.220198 -0.236916 48 V 0.222748 -0.244774 49 V 0.224866 -0.204854 50 V 0.226367 -0.226771 51 V 0.227833 -0.236774 52 V 0.238511 -0.244898 53 V 0.305380 -0.044149 54 V 0.313488 -0.115962 55 V 0.317042 -0.086587 56 V 0.328190 -0.093560 57 V 0.354382 -0.039801 Total kinetic energy from orbitals=-3.419567723558D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.837 16.490 121.543 34.648 10.598 44.411 This type of calculation cannot be archived. IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 5 minutes 52.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:09:25 2017.