Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4292. 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 03-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__T ransition Structures\Ex3\ex3extexoprod.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------- ex3extexoprod ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.48429 2.43984 0.09439 C 0.71154 2.29735 -1.15201 C 0.41082 -0.6202 -0.88949 C 1.48383 -0.39261 0.09431 C 2.64219 0.29433 0.09433 C 2.64243 1.75253 0.09439 H 1.46898 3.52977 0.09443 H 1.46818 -1.48253 0.09427 H 3.60942 -0.20538 0.09431 H 3.60982 2.25193 0.09444 C -0.05038 -1.8632 -1.10814 H -0.83365 -2.09602 -1.81421 C -0.00537 3.33173 -1.62218 H -0.05491 4.29198 -1.13158 H -0.59205 3.2913 -2.52802 H 0.32528 -2.73512 -0.5943 S 0.98019 0.62172 1.31981 O 0.3677 -0.63619 1.19875 O 0.52484 1.78511 0.8937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 estimate D2E/DX2 ! ! R2 R(1,6) 1.3467 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.41 estimate D2E/DX2 ! ! R5 R(2,3) 2.9447 estimate D2E/DX2 ! ! R6 R(2,13) 1.3435 estimate D2E/DX2 ! ! R7 R(3,4) 1.4734 estimate D2E/DX2 ! ! R8 R(3,11) 1.3437 estimate D2E/DX2 ! ! R9 R(4,5) 1.3467 estimate D2E/DX2 ! ! R10 R(4,8) 1.09 estimate D2E/DX2 ! ! R11 R(4,17) 1.6686 estimate D2E/DX2 ! ! R12 R(5,6) 1.4582 estimate D2E/DX2 ! ! R13 R(5,9) 1.0887 estimate D2E/DX2 ! ! R14 R(6,10) 1.0887 estimate D2E/DX2 ! ! R15 R(11,12) 1.0799 estimate D2E/DX2 ! ! R16 R(11,16) 1.0795 estimate D2E/DX2 ! ! R17 R(13,14) 1.0795 estimate D2E/DX2 ! ! R18 R(13,15) 1.08 estimate D2E/DX2 ! ! R19 R(17,18) 1.4043 estimate D2E/DX2 ! ! R20 R(17,19) 1.32 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.6825 estimate D2E/DX2 ! ! A2 A(2,1,7) 95.1267 estimate D2E/DX2 ! ! A3 A(2,1,19) 94.46 estimate D2E/DX2 ! ! A4 A(6,1,7) 121.4922 estimate D2E/DX2 ! ! A5 A(6,1,19) 110.3766 estimate D2E/DX2 ! ! A6 A(7,1,19) 117.047 estimate D2E/DX2 ! ! A7 A(1,2,3) 94.2414 estimate D2E/DX2 ! ! A8 A(1,2,13) 120.0959 estimate D2E/DX2 ! ! A9 A(3,2,13) 137.6903 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.3354 estimate D2E/DX2 ! ! A11 A(2,3,11) 159.5627 estimate D2E/DX2 ! ! A12 A(4,3,11) 120.0982 estimate D2E/DX2 ! ! A13 A(3,4,5) 134.8439 estimate D2E/DX2 ! ! A14 A(3,4,8) 80.5071 estimate D2E/DX2 ! ! A15 A(3,4,17) 111.3744 estimate D2E/DX2 ! ! A16 A(5,4,8) 121.4917 estimate D2E/DX2 ! ! A17 A(5,4,17) 87.1074 estimate D2E/DX2 ! ! A18 A(8,4,17) 127.1213 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6784 estimate D2E/DX2 ! ! A20 A(4,5,9) 122.0083 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3133 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6778 estimate D2E/DX2 ! ! A23 A(1,6,10) 122.0085 estimate D2E/DX2 ! ! A24 A(5,6,10) 117.3137 estimate D2E/DX2 ! ! A25 A(3,11,12) 123.6943 estimate D2E/DX2 ! ! A26 A(3,11,16) 123.3843 estimate D2E/DX2 ! ! A27 A(12,11,16) 112.9214 estimate D2E/DX2 ! ! A28 A(2,13,14) 123.39 estimate D2E/DX2 ! ! A29 A(2,13,15) 123.6821 estimate D2E/DX2 ! ! A30 A(14,13,15) 112.9279 estimate D2E/DX2 ! ! A31 A(4,17,18) 61.5645 estimate D2E/DX2 ! ! A32 A(4,17,19) 113.7528 estimate D2E/DX2 ! ! A33 A(18,17,19) 127.6755 estimate D2E/DX2 ! ! A34 A(1,19,17) 110.9482 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.658 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -145.1736 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -171.6033 estimate D2E/DX2 ! ! D4 D(7,1,2,13) -17.435 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -53.8975 estimate D2E/DX2 ! ! D6 D(19,1,2,13) 100.2709 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -67.4721 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 112.5275 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9994 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.0002 estimate D2E/DX2 ! ! D11 D(19,1,6,5) 37.2123 estimate D2E/DX2 ! ! D12 D(19,1,6,10) -142.7881 estimate D2E/DX2 ! ! D13 D(2,1,19,17) 111.4813 estimate D2E/DX2 ! ! D14 D(6,1,19,17) -5.8254 estimate D2E/DX2 ! ! D15 D(7,1,19,17) -150.4444 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -15.0763 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 165.9554 estimate D2E/DX2 ! ! D18 D(13,2,3,4) -161.0176 estimate D2E/DX2 ! ! D19 D(13,2,3,11) 20.0142 estimate D2E/DX2 ! ! D20 D(1,2,13,14) -0.0108 estimate D2E/DX2 ! ! D21 D(1,2,13,15) -179.9804 estimate D2E/DX2 ! ! D22 D(3,2,13,14) 139.7834 estimate D2E/DX2 ! ! D23 D(3,2,13,15) -40.1863 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -47.2098 estimate D2E/DX2 ! ! D25 D(2,3,4,8) -172.7073 estimate D2E/DX2 ! ! D26 D(2,3,4,17) 61.0197 estimate D2E/DX2 ! ! D27 D(11,3,4,5) 132.3739 estimate D2E/DX2 ! ! D28 D(11,3,4,8) 6.8763 estimate D2E/DX2 ! ! D29 D(11,3,4,17) -119.3967 estimate D2E/DX2 ! ! D30 D(2,3,11,12) -1.1844 estimate D2E/DX2 ! ! D31 D(2,3,11,16) 178.813 estimate D2E/DX2 ! ! D32 D(4,3,11,12) 179.9913 estimate D2E/DX2 ! ! D33 D(4,3,11,16) -0.0114 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 70.3374 estimate D2E/DX2 ! ! D35 D(3,4,5,9) -109.6632 estimate D2E/DX2 ! ! D36 D(8,4,5,6) -179.9995 estimate D2E/DX2 ! ! D37 D(8,4,5,9) -0.0001 estimate D2E/DX2 ! ! D38 D(17,4,5,6) -47.3359 estimate D2E/DX2 ! ! D39 D(17,4,5,9) 132.6635 estimate D2E/DX2 ! ! D40 D(3,4,17,18) 65.4686 estimate D2E/DX2 ! ! D41 D(3,4,17,19) -55.9354 estimate D2E/DX2 ! ! D42 D(5,4,17,18) -156.9315 estimate D2E/DX2 ! ! D43 D(5,4,17,19) 81.6644 estimate D2E/DX2 ! ! D44 D(8,4,17,18) -28.7816 estimate D2E/DX2 ! ! D45 D(8,4,17,19) -150.1856 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -0.0021 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 179.9983 estimate D2E/DX2 ! ! D48 D(9,5,6,1) 179.9985 estimate D2E/DX2 ! ! D49 D(9,5,6,10) -0.0011 estimate D2E/DX2 ! ! D50 D(4,17,19,1) -55.5568 estimate D2E/DX2 ! ! D51 D(18,17,19,1) -127.0468 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484290 2.439840 0.094390 2 6 0 0.711540 2.297352 -1.152006 3 6 0 0.410817 -0.620196 -0.889485 4 6 0 1.483830 -0.392609 0.094308 5 6 0 2.642194 0.294329 0.094329 6 6 0 2.642434 1.752533 0.094393 7 1 0 1.468977 3.529769 0.094428 8 1 0 1.468179 -1.482532 0.094269 9 1 0 3.609418 -0.205379 0.094309 10 1 0 3.609819 2.251929 0.094436 11 6 0 -0.050376 -1.863196 -1.108143 12 1 0 -0.833648 -2.096016 -1.814206 13 6 0 -0.005371 3.331729 -1.622176 14 1 0 -0.054913 4.291981 -1.131577 15 1 0 -0.592049 3.291298 -2.528019 16 1 0 0.325285 -2.735117 -0.594297 17 16 0 0.980189 0.621716 1.319811 18 8 0 0.367701 -0.636190 1.198750 19 8 0 0.524844 1.785112 0.893700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 3.388831 2.944731 0.000000 4 C 2.832449 3.063596 1.473432 0.000000 5 C 2.438024 3.048422 2.604475 1.346733 0.000000 6 C 1.346733 2.361925 3.402642 2.438031 1.458204 7 H 1.090037 1.909492 4.394314 3.922406 3.441585 8 H 3.922405 4.051324 1.682085 1.090035 2.129682 9 H 3.393133 4.026743 3.372087 2.133818 1.088683 10 H 2.133819 3.155265 4.410308 3.393142 2.183689 11 C 4.724130 4.229965 1.343711 2.441783 3.653873 12 H 5.439629 4.704020 2.140525 3.451772 4.630090 13 C 2.441548 1.343487 4.040763 4.362882 4.379703 14 H 2.702327 2.136917 4.940142 5.080936 4.975787 15 H 3.451550 2.140254 4.357789 4.975646 5.130192 16 H 5.347688 5.077990 2.137134 2.702545 3.875541 17 S 2.249744 2.998301 2.597599 1.668642 2.090753 18 O 3.453742 3.774910 2.088741 1.588982 2.694239 19 O 1.410000 2.117110 2.996374 2.510209 2.710092 6 7 8 9 10 6 C 0.000000 7 H 2.129688 0.000000 8 H 3.441587 5.012301 0.000000 9 H 2.183684 4.304976 2.493196 0.000000 10 H 1.088683 2.493207 4.304976 2.457308 0.000000 11 C 4.665921 5.730505 1.974009 4.193846 5.637152 12 H 5.526050 6.371375 3.052384 5.192088 6.503225 13 C 3.528646 2.271487 5.319271 5.340802 4.145157 14 H 3.902241 2.099118 6.096517 5.929281 4.369804 15 H 4.439226 3.343939 5.823263 6.062647 5.060954 16 H 5.097301 6.405558 1.830109 4.202295 6.011085 17 S 2.354454 3.193313 2.483535 3.016419 3.327776 18 O 3.478506 4.448319 1.774042 3.451683 4.480186 19 O 2.263656 2.138703 3.493776 3.757083 3.220840 11 12 13 14 15 11 C 0.000000 12 H 1.079928 0.000000 13 C 5.220489 5.493937 0.000000 14 H 6.155224 6.471393 1.079456 0.000000 15 H 5.373850 5.439766 1.079990 1.799981 0.000000 16 H 1.079539 1.799931 6.162182 7.057856 6.395190 17 S 3.623785 4.527487 4.119562 4.533386 4.940081 18 O 2.646146 3.556998 4.882744 5.467714 5.498644 19 O 4.201001 4.923557 3.000464 3.274486 3.901821 16 17 18 19 16 H 0.000000 17 S 3.919316 0.000000 18 O 2.760854 1.404323 0.000000 19 O 4.763027 1.320000 2.445496 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657287 -0.452604 0.111143 2 6 0 -1.655581 1.011602 0.275600 3 6 0 1.281167 1.221136 0.330816 4 6 0 1.132530 -0.228814 0.546581 5 6 0 0.371131 -0.996328 1.349628 6 6 0 -1.065122 -1.111559 1.125445 7 1 0 -2.729676 -0.529186 -0.068569 8 1 0 2.207180 -0.133165 0.702002 9 1 0 0.792497 -1.552498 2.185305 10 1 0 -1.627817 -1.746693 1.807507 11 6 0 2.504968 1.774608 0.291591 12 1 0 2.681044 2.828824 0.137090 13 6 0 -2.695532 1.740060 -0.163499 14 1 0 -3.560859 1.310210 -0.644814 15 1 0 -2.754631 2.814657 -0.073353 16 1 0 3.416734 1.209233 0.411747 17 16 0 0.362292 -0.959430 -0.740781 18 8 0 1.627137 -0.388128 -0.955034 19 8 0 -0.816985 -0.436759 -1.020997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7065471 1.0253462 0.8630520 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.131818993752 -0.855298357377 0.210030628531 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 -3.128594563329 1.911649857049 0.520808980231 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 2.421054331143 2.307612640394 0.625152262662 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 2.140171363718 -0.432395247913 1.032887789944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.701335964032 -1.882787157111 2.550426618858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.012788954637 -2.100542501265 2.126782525135 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 -5.158340748735 -1.000016126590 -0.129576742283 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 4.170965663399 -0.251644951760 1.326590587615 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 1.497601533935 -2.933795223637 4.129628203064 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 -3.076128833816 -3.300772328958 3.415693009794 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 4.733703718620 3.353522578863 0.551027750725 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 5.066439837807 5.345702648200 0.259062943727 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 C13 Shell 13 SP 6 bf 34 - 37 -5.093817758111 3.288236577024 -0.308968614309 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 H14 Shell 14 S 6 bf 38 - 38 -6.729048503520 2.475937534808 -1.218520927125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.205498052455 5.318930994516 -0.138616411906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 6.456692472612 2.285118495687 0.778089971892 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 0.684632559343 -1.813059974531 -1.399873638286 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 3.074843890549 -0.733456041040 -1.804753231048 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -1.543878261150 -0.825355432431 -1.929404278059 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 357.8571331123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.656433602895 A.U. after 39 cycles NFock= 38 Conv=0.83D-08 -V/T= 1.0188 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.39146 -1.26400 -1.10557 -1.03207 -1.00324 Alpha occ. eigenvalues -- -0.91219 -0.85799 -0.79769 -0.76014 -0.71503 Alpha occ. eigenvalues -- -0.69748 -0.64005 -0.62243 -0.61151 -0.57549 Alpha occ. eigenvalues -- -0.56239 -0.55084 -0.53461 -0.51087 -0.49896 Alpha occ. eigenvalues -- -0.47575 -0.45027 -0.44013 -0.41607 -0.36398 Alpha occ. eigenvalues -- -0.36114 -0.33922 -0.27010 -0.26564 Alpha virt. eigenvalues -- -0.07223 -0.02985 -0.00798 0.02203 0.05421 Alpha virt. eigenvalues -- 0.06318 0.07790 0.09719 0.12838 0.14239 Alpha virt. eigenvalues -- 0.15255 0.15699 0.18459 0.18817 0.19644 Alpha virt. eigenvalues -- 0.21315 0.22089 0.22723 0.22743 0.23292 Alpha virt. eigenvalues -- 0.23554 0.25040 0.25820 0.28873 0.29464 Alpha virt. eigenvalues -- 0.30818 0.31364 0.34553 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.39146 -1.26400 -1.10557 -1.03207 -1.00324 1 1 C 1S 0.16072 0.20600 0.39048 0.36121 0.13886 2 1PX 0.12397 0.09274 0.02427 -0.06241 -0.06870 3 1PY -0.01236 -0.00666 0.01291 0.07570 0.12024 4 1PZ -0.04666 -0.08962 0.09710 0.02941 -0.11726 5 2 C 1S 0.04597 0.06523 0.20908 0.29224 0.21553 6 1PX 0.02383 0.00619 -0.01921 -0.08005 -0.06844 7 1PY -0.04433 -0.05304 -0.10783 -0.08352 -0.02108 8 1PZ -0.01151 -0.02073 -0.01111 -0.04199 -0.05840 9 3 C 1S 0.09180 -0.11876 0.12340 -0.27582 0.37705 10 1PX -0.01423 -0.02139 0.01415 -0.08761 0.16468 11 1PY -0.07764 0.08039 -0.05843 0.06030 -0.01558 12 1PZ -0.01356 0.01072 0.02903 -0.03488 -0.00517 13 4 C 1S 0.28732 -0.27285 0.28507 -0.30796 0.04615 14 1PX -0.06981 -0.05009 -0.06030 -0.02668 0.20995 15 1PY -0.04897 0.01830 -0.03024 -0.06004 0.24033 16 1PZ -0.11605 0.11518 0.11302 -0.12324 -0.07309 17 5 C 1S 0.16037 -0.06174 0.34599 -0.19511 -0.31881 18 1PX 0.00162 -0.06994 -0.03039 -0.09811 0.06132 19 1PY 0.03653 -0.02342 0.05449 -0.05576 0.02763 20 1PZ -0.10845 0.03952 -0.07929 0.03110 0.05062 21 6 C 1S 0.11935 0.07682 0.35615 0.11494 -0.21050 22 1PX 0.04775 -0.02286 0.03029 -0.12329 -0.12742 23 1PY 0.03381 0.02250 0.07636 0.05526 0.02919 24 1PZ -0.07175 -0.06150 -0.08405 -0.07233 -0.02693 25 7 H 1S 0.02879 0.05942 0.15572 0.19168 0.10562 26 8 H 1S 0.08778 -0.13310 0.11401 -0.18078 0.16139 27 9 H 1S 0.03176 -0.02121 0.11098 -0.07983 -0.11769 28 10 H 1S 0.01957 0.01773 0.11141 0.04585 -0.07887 29 11 C 1S 0.02151 -0.05457 0.06964 -0.23014 0.38572 30 1PX -0.01307 0.02230 -0.02346 0.06413 -0.09792 31 1PY -0.02121 0.03600 -0.03285 0.06989 -0.09082 32 1PZ -0.00128 0.00023 0.00845 -0.01437 0.00688 33 12 H 1S 0.00203 -0.00967 0.01628 -0.06922 0.12836 34 13 C 1S 0.00298 0.01785 0.09523 0.21178 0.19534 35 1PX 0.00505 0.00898 0.03059 0.05185 0.04502 36 1PY -0.00745 -0.01664 -0.05447 -0.08234 -0.06024 37 1PZ -0.00127 -0.00079 0.01178 0.01863 0.01037 38 14 H 1S 0.00251 0.01015 0.04511 0.09604 0.08658 39 15 H 1S -0.00073 0.00198 0.02121 0.06080 0.06215 40 16 H 1S 0.01308 -0.02965 0.03537 -0.10500 0.16851 41 17 S 1S 0.56474 -0.08775 -0.16615 0.03689 -0.16012 42 1PX -0.06080 -0.43966 0.00826 0.16430 -0.00479 43 1PY 0.20843 -0.03754 -0.08641 0.01548 0.06452 44 1PZ 0.06869 -0.06463 0.24978 -0.07649 -0.07927 45 1D 0 -0.04305 -0.01118 0.04875 -0.02445 -0.02436 46 1D+1 0.01780 0.01033 -0.01763 -0.04583 0.00357 47 1D-1 -0.00105 -0.00955 0.02654 -0.00599 0.00355 48 1D+2 0.06951 0.01147 -0.04571 0.02171 -0.00192 49 1D-2 -0.01210 -0.07849 0.01419 0.03776 0.00194 50 18 O 1S 0.27180 -0.46623 -0.22607 0.38115 0.10780 51 1PX -0.18155 0.15108 0.10069 -0.10260 0.05256 52 1PY -0.03318 0.05525 0.04561 -0.08908 0.09898 53 1PZ 0.09768 -0.12358 0.07552 -0.07805 0.06677 54 19 O 1S 0.45823 0.53027 -0.25000 -0.08265 0.17800 55 1PX 0.17740 0.01760 -0.21135 -0.13342 -0.12699 56 1PY -0.06067 -0.06795 0.05134 0.05303 0.07216 57 1PZ 0.14177 0.11727 0.15812 0.08517 0.02456 6 7 8 9 10 O O O O O Eigenvalues -- -0.91219 -0.85799 -0.79769 -0.76014 -0.71503 1 1 C 1S -0.21820 -0.10133 -0.09582 0.06878 -0.01649 2 1PX -0.07955 -0.03583 0.06044 0.00891 -0.04924 3 1PY 0.17871 -0.08178 0.02922 0.13092 0.36688 4 1PZ -0.09267 0.24681 -0.19951 -0.15341 0.13625 5 2 C 1S 0.30128 0.08451 -0.02980 0.06328 0.31992 6 1PX -0.17244 -0.10792 -0.01133 0.03938 0.08204 7 1PY 0.16660 0.12851 0.04537 -0.08911 -0.16530 8 1PZ -0.08269 0.02260 -0.04584 -0.02650 0.01536 9 3 C 1S -0.10636 0.10545 -0.10209 -0.12883 0.12895 10 1PX -0.09749 0.13243 0.09342 0.08205 -0.05705 11 1PY -0.07210 0.17136 0.11923 0.21422 0.00024 12 1PZ 0.02095 -0.01625 0.01260 -0.01076 0.00412 13 4 C 1S 0.18040 -0.22529 -0.09522 -0.08625 -0.03687 14 1PX -0.06165 -0.06315 0.02018 -0.17843 -0.13658 15 1PY -0.09149 -0.00286 -0.15608 -0.27932 0.13108 16 1PZ 0.08200 -0.00572 0.17896 0.01302 0.09742 17 5 C 1S 0.13431 0.07014 0.39388 0.00075 0.14320 18 1PX 0.15782 -0.17977 0.00691 0.14233 -0.03581 19 1PY 0.05016 -0.08387 -0.10081 0.02093 0.05634 20 1PZ -0.03384 0.04777 0.15532 -0.13285 0.12127 21 6 C 1S -0.28897 0.29392 0.04347 -0.32105 -0.02444 22 1PX 0.10748 0.01415 0.19789 0.07681 0.08076 23 1PY -0.01397 -0.04385 -0.08084 0.07504 0.10455 24 1PZ 0.07864 0.06731 0.13757 -0.12347 0.14935 25 7 H 1S -0.03375 -0.02905 -0.05335 0.02690 -0.02169 26 8 H 1S 0.02804 -0.10123 0.00159 -0.13411 -0.08809 27 9 H 1S 0.06259 0.04027 0.27916 -0.03836 0.09978 28 10 H 1S -0.12883 0.16639 0.04233 -0.24244 -0.01417 29 11 C 1S -0.21836 0.37034 0.17572 0.33237 -0.01626 30 1PX 0.03205 -0.02338 0.05192 0.09945 -0.07340 31 1PY 0.00963 0.03300 0.04286 0.13926 0.00365 32 1PZ 0.00332 -0.00094 0.00442 -0.00486 -0.00058 33 12 H 1S -0.09403 0.18730 0.10955 0.24185 -0.01221 34 13 C 1S 0.51682 0.28802 0.05635 -0.12834 -0.25263 35 1PX 0.07152 0.00692 -0.00330 0.03838 0.17848 36 1PY -0.04918 0.01091 0.01536 -0.05268 -0.16327 37 1PZ 0.02632 0.02421 -0.01600 0.00008 0.06874 38 14 H 1S 0.21898 0.12573 0.02833 -0.06786 -0.18931 39 15 H 1S 0.21537 0.14123 0.03406 -0.09108 -0.21597 40 16 H 1S -0.09052 0.15269 0.09785 0.16276 -0.04839 41 17 S 1S 0.05715 0.21844 -0.23715 0.22479 -0.04007 42 1PX -0.02114 -0.06847 0.07891 0.09053 0.01587 43 1PY 0.01582 -0.02409 -0.04123 -0.09226 0.22115 44 1PZ 0.03882 -0.12473 -0.06076 0.12785 -0.15448 45 1D 0 0.01988 -0.00215 -0.00676 0.01730 0.01158 46 1D+1 0.03145 0.00513 -0.02306 -0.03510 -0.00964 47 1D-1 0.00164 -0.02429 -0.01740 0.01220 -0.02562 48 1D+2 -0.01584 0.01024 0.03242 0.00196 -0.06122 49 1D-2 -0.01987 -0.01410 0.00527 0.00698 -0.03436 50 18 O 1S -0.20039 -0.07514 0.40100 -0.19112 -0.01391 51 1PX -0.01010 -0.07628 0.12457 -0.12472 -0.10181 52 1PY -0.01244 -0.04319 -0.05706 -0.19044 0.09145 53 1PZ 0.03129 -0.12373 -0.12819 -0.04952 -0.18321 54 19 O 1S 0.03004 -0.17423 0.30445 -0.15342 0.00090 55 1PX 0.08409 0.32895 -0.27523 -0.09101 0.22975 56 1PY 0.04566 -0.12713 0.07086 0.01328 0.34414 57 1PZ -0.08715 -0.14995 -0.03806 0.19969 -0.14370 11 12 13 14 15 O O O O O Eigenvalues -- -0.69748 -0.64005 -0.62243 -0.61151 -0.57549 1 1 C 1S -0.18360 -0.08848 0.03611 0.06505 0.09041 2 1PX 0.39036 0.08664 0.21416 -0.09524 -0.05715 3 1PY 0.05641 0.11253 -0.03509 -0.05656 0.08254 4 1PZ -0.08347 0.14724 0.21900 0.08464 -0.02455 5 2 C 1S 0.02329 0.16324 0.07235 -0.29420 -0.14441 6 1PX 0.09258 -0.00429 0.03963 0.03995 0.02799 7 1PY 0.09993 0.00950 0.02371 -0.11520 -0.18626 8 1PZ -0.03992 0.01274 0.07679 0.00006 -0.01714 9 3 C 1S 0.13820 -0.39287 -0.05429 -0.12320 -0.03751 10 1PX -0.05182 0.02353 0.00006 -0.07992 0.07302 11 1PY 0.02130 -0.08783 -0.03241 -0.06601 -0.00954 12 1PZ -0.06745 -0.05096 0.08081 -0.00214 -0.07161 13 4 C 1S -0.12110 0.03998 0.04461 0.10545 -0.14486 14 1PX -0.18954 0.23014 0.00350 -0.21559 0.16956 15 1PY 0.13660 -0.18263 0.02460 0.00178 0.01406 16 1PZ -0.21092 -0.17290 0.30612 0.08409 -0.10433 17 5 C 1S -0.05746 -0.10784 0.00753 -0.01322 0.10393 18 1PX -0.28807 -0.04741 0.12024 0.06947 0.08005 19 1PY -0.00223 -0.07166 0.22061 0.21455 -0.27814 20 1PZ -0.09252 -0.04243 -0.08070 -0.10890 0.31175 21 6 C 1S 0.06760 0.10422 -0.07786 0.02629 -0.15578 22 1PX 0.23517 -0.05458 -0.01064 -0.12539 0.06392 23 1PY 0.02036 -0.02097 0.25707 0.07745 0.02535 24 1PZ -0.01071 0.06563 -0.26344 -0.02444 -0.02203 25 7 H 1S -0.31128 -0.12549 -0.14744 0.09487 0.09489 26 8 H 1S -0.17823 0.16216 0.07208 -0.08521 0.04388 27 9 H 1S -0.13607 -0.06369 -0.08016 -0.11544 0.33224 28 10 H 1S -0.05111 0.10127 -0.23641 0.01356 -0.12025 29 11 C 1S 0.00334 0.08998 -0.00151 0.09117 -0.02758 30 1PX -0.09022 0.39628 0.07272 0.21047 -0.00675 31 1PY 0.02120 0.03458 -0.02851 0.12750 -0.10215 32 1PZ -0.03422 -0.02297 0.03812 -0.01663 -0.02728 33 12 H 1S 0.00816 0.10804 -0.01269 0.14851 -0.07721 34 13 C 1S 0.12170 -0.04521 0.03806 0.09467 0.02113 35 1PX 0.01691 0.13911 0.03087 -0.32931 -0.27318 36 1PY 0.10958 -0.05395 0.07269 0.13842 -0.00998 37 1PZ -0.01719 0.06923 0.04929 -0.15049 -0.13918 38 14 H 1S 0.02439 -0.10335 -0.03231 0.22865 0.20141 39 15 H 1S 0.12078 -0.05646 0.06515 0.13880 0.00840 40 16 H 1S -0.05827 0.24941 0.05502 0.11269 0.01646 41 17 S 1S -0.10999 -0.10176 -0.09727 -0.14054 0.04171 42 1PX 0.01051 -0.05284 -0.16131 0.06368 -0.12768 43 1PY 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0.00000 1.12631 38 14 H 1S 0.00000 0.00000 0.83877 39 15 H 1S 0.00000 0.00000 0.00000 0.82442 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82654 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.81676 42 1PX 0.00000 0.72968 43 1PY 0.00000 0.00000 0.83187 44 1PZ 0.00000 0.00000 0.00000 0.84123 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08642 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.07107 47 1D-1 0.00000 0.01726 48 1D+2 0.00000 0.00000 0.22551 49 1D-2 0.00000 0.00000 0.00000 0.10793 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86180 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.49332 52 1PY 0.00000 1.63234 53 1PZ 0.00000 0.00000 1.66228 54 19 O 1S 0.00000 0.00000 0.00000 1.74671 55 1PX 0.00000 0.00000 0.00000 0.00000 1.42936 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.72335 57 1PZ 0.00000 1.50917 Gross orbital populations: 1 1 1 C 1S 1.05374 2 1PX 0.99044 3 1PY 1.06291 4 1PZ 0.88559 5 2 C 1S 1.30025 6 1PX 0.99446 7 1PY 0.83077 8 1PZ 0.84552 9 3 C 1S 1.26843 10 1PX 0.98179 11 1PY 0.79072 12 1PZ 0.84279 13 4 C 1S 1.03112 14 1PX 1.18668 15 1PY 1.11283 16 1PZ 0.89412 17 5 C 1S 1.08807 18 1PX 0.98611 19 1PY 1.15482 20 1PZ 1.01272 21 6 C 1S 1.09081 22 1PX 1.01520 23 1PY 1.18348 24 1PZ 1.10690 25 7 H 1S 0.80721 26 8 H 1S 0.74493 27 9 H 1S 0.82350 28 10 H 1S 0.82441 29 11 C 1S 1.12247 30 1PX 1.03359 31 1PY 1.15823 32 1PZ 1.17481 33 12 H 1S 0.81976 34 13 C 1S 1.12231 35 1PX 1.10596 36 1PY 1.15046 37 1PZ 1.12631 38 14 H 1S 0.83877 39 15 H 1S 0.82442 40 16 H 1S 0.82654 41 17 S 1S 1.81676 42 1PX 0.72968 43 1PY 0.83187 44 1PZ 0.84123 45 1D 0 0.08642 46 1D+1 0.07107 47 1D-1 0.01726 48 1D+2 0.22551 49 1D-2 0.10793 50 18 O 1S 1.86180 51 1PX 1.49332 52 1PY 1.63234 53 1PZ 1.66228 54 19 O 1S 1.74671 55 1PX 1.42936 56 1PY 1.72335 57 1PZ 1.50917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.992676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.970992 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.883728 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.224749 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.241729 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.396395 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807212 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.744931 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823501 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.824412 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.489096 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819758 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.505037 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838773 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826539 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.727722 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.649739 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.408592 Mulliken charges: 1 1 C 0.007324 2 C 0.029008 3 C 0.116272 4 C -0.224749 5 C -0.241729 6 C -0.396395 7 H 0.192788 8 H 0.255069 9 H 0.176499 10 H 0.175588 11 C -0.489096 12 H 0.180242 13 C -0.505037 14 H 0.161227 15 H 0.175582 16 H 0.173461 17 S 1.272278 18 O -0.649739 19 O -0.408592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.200112 2 C 0.029008 3 C 0.116272 4 C 0.030320 5 C -0.065230 6 C -0.220806 11 C -0.135394 13 C -0.168229 17 S 1.272278 18 O -0.649739 19 O -0.408592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1917 Y= -4.0637 Z= -0.1638 Tot= 4.0715 N-N= 3.578571331123D+02 E-N=-6.414006625440D+02 KE=-3.494811546454D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.391457 -1.139801 2 O -1.263997 -1.054368 3 O -1.105571 -1.030587 4 O -1.032070 -0.983224 5 O -1.003242 -0.984636 6 O -0.912192 -0.920193 7 O -0.857994 -0.805256 8 O -0.797685 -0.714322 9 O -0.760144 -0.723943 10 O -0.715031 -0.648333 11 O -0.697480 -0.626215 12 O -0.640048 -0.598204 13 O -0.622428 -0.520110 14 O -0.611511 -0.550869 15 O -0.575495 -0.508606 16 O -0.562388 -0.468185 17 O -0.550836 -0.485552 18 O -0.534607 -0.504436 19 O -0.510866 -0.458974 20 O -0.498962 -0.485463 21 O -0.475755 -0.442783 22 O -0.450273 -0.405377 23 O -0.440127 -0.383752 24 O -0.416071 -0.342127 25 O -0.363985 -0.390308 26 O -0.361138 -0.380841 27 O -0.339217 -0.310966 28 O -0.270102 -0.295079 29 O -0.265640 -0.311547 30 V -0.072233 -0.323824 31 V -0.029851 -0.191188 32 V -0.007985 -0.210264 33 V 0.022029 -0.180867 34 V 0.054210 -0.206175 35 V 0.063175 -0.249073 36 V 0.077896 -0.078015 37 V 0.097192 -0.156534 38 V 0.128375 -0.231266 39 V 0.142394 -0.218773 40 V 0.152554 -0.182464 41 V 0.156987 -0.205116 42 V 0.184594 -0.243672 43 V 0.188171 -0.239117 44 V 0.196442 -0.237804 45 V 0.213151 -0.251038 46 V 0.220885 -0.173960 47 V 0.227230 -0.253555 48 V 0.227431 -0.237329 49 V 0.232916 -0.192038 50 V 0.235541 -0.213961 51 V 0.250398 -0.249125 52 V 0.258204 -0.245283 53 V 0.288733 -0.081048 54 V 0.294637 -0.127053 55 V 0.308176 -0.091749 56 V 0.313641 -0.110624 57 V 0.345535 -0.034103 Total kinetic energy from orbitals=-3.494811546454D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028008340 0.092823844 -0.099389749 2 6 -0.050574132 0.032466256 -0.044668759 3 6 -0.030481896 -0.007375061 -0.054265974 4 6 0.043526822 -0.117111231 -0.171346853 5 6 0.133878949 0.120070813 -0.048022795 6 6 0.136492101 -0.097843523 -0.005980107 7 1 0.005749121 0.022618585 0.036167877 8 1 0.061359315 -0.062116280 0.028645726 9 1 0.000383179 -0.000616596 0.003252157 10 1 -0.000410520 -0.001106684 0.002185839 11 6 -0.012589003 0.042399325 -0.027584752 12 1 -0.000590056 0.001188387 0.001516300 13 6 0.010240190 -0.041686738 -0.009780814 14 1 0.005460798 0.002691331 -0.005565085 15 1 -0.002681505 -0.001962647 0.003284706 16 1 0.000696027 -0.001258128 0.000299411 17 16 -0.015704847 -0.043621705 0.262257718 18 8 -0.147608825 -0.126072270 0.112126403 19 8 -0.109137379 0.186512323 0.016868751 ------------------------------------------------------------------- Cartesian Forces: Max 0.262257718 RMS 0.074915301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287155431 RMS 0.060645440 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01057 0.01805 0.02047 0.02433 0.02526 Eigenvalues --- 0.02833 0.02833 0.02836 0.02836 0.03099 Eigenvalues --- 0.03254 0.03928 0.05446 0.05585 0.06982 Eigenvalues --- 0.07640 0.08047 0.08701 0.10729 0.11746 Eigenvalues --- 0.12722 0.15245 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16207 0.19295 Eigenvalues --- 0.20452 0.24987 0.31800 0.33539 0.34808 Eigenvalues --- 0.34809 0.34965 0.34965 0.35116 0.35996 Eigenvalues --- 0.36003 0.36050 0.36060 0.36543 0.40206 Eigenvalues --- 0.49464 0.53209 0.56381 0.56431 1.19607 Eigenvalues --- 1.62024 RFO step: Lambda=-4.48080311D-01 EMin= 1.05718384D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.07136681 RMS(Int)= 0.00239246 Iteration 2 RMS(Cart)= 0.00216702 RMS(Int)= 0.00050001 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00049999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.05749 0.00000 0.03159 0.03138 2.81573 R2 2.54496 0.16876 0.00000 0.06828 0.06767 2.61262 R3 2.05987 0.02254 0.00000 0.01265 0.01265 2.07252 R4 2.66451 0.13316 0.00000 0.07365 0.07421 2.73872 R5 5.56474 0.00242 0.00000 -0.01329 -0.01384 5.55089 R6 2.53882 -0.03426 0.00000 -0.01513 -0.01513 2.52369 R7 2.78438 0.09183 0.00000 0.05226 0.05251 2.83690 R8 2.53925 -0.03068 0.00000 -0.01355 -0.01355 2.52569 R9 2.54496 0.16097 0.00000 0.07058 0.07018 2.61514 R10 2.05987 0.06123 0.00000 0.03438 0.03438 2.09425 R11 3.15328 0.28716 0.00000 0.16148 0.16257 3.31585 R12 2.75561 -0.01393 0.00000 -0.01692 -0.01791 2.73769 R13 2.05731 0.00062 0.00000 0.00035 0.00035 2.05766 R14 2.05731 -0.00087 0.00000 -0.00049 -0.00049 2.05682 R15 2.04077 -0.00082 0.00000 -0.00045 -0.00045 2.04032 R16 2.04003 0.00140 0.00000 0.00077 0.00077 2.04081 R17 2.03988 -0.00039 0.00000 -0.00021 -0.00021 2.03966 R18 2.04089 -0.00122 0.00000 -0.00068 -0.00068 2.04021 R19 2.65379 0.16764 0.00000 0.04558 0.04558 2.69937 R20 2.49444 0.21148 0.00000 0.04701 0.04824 2.54268 A1 1.98413 -0.02888 0.00000 -0.00967 -0.00907 1.97506 A2 1.66027 0.01898 0.00000 0.01093 0.01104 1.67131 A3 1.64864 0.03205 0.00000 0.02570 0.02538 1.67402 A4 2.12044 -0.00203 0.00000 -0.00514 -0.00563 2.11480 A5 1.92644 0.02502 0.00000 0.00813 0.00778 1.93422 A6 2.04286 -0.03954 0.00000 -0.02095 -0.02060 2.02226 A7 1.64482 0.02018 0.00000 0.00584 0.00495 1.64977 A8 2.09607 0.00908 0.00000 0.01525 0.01593 2.11200 A9 2.40315 -0.01932 0.00000 -0.01423 -0.01414 2.38901 A10 1.40212 0.04663 0.00000 0.02451 0.02441 1.42653 A11 2.78489 -0.07650 0.00000 -0.04616 -0.04610 2.73879 A12 2.09611 0.02982 0.00000 0.02163 0.02167 2.11778 A13 2.35347 -0.07514 0.00000 -0.04421 -0.04376 2.30971 A14 1.40511 0.05186 0.00000 0.03538 0.03517 1.44028 A15 1.94385 -0.00251 0.00000 -0.00491 -0.00494 1.93891 A16 2.12043 -0.01441 0.00000 -0.01559 -0.01580 2.10463 A17 1.52031 0.05346 0.00000 0.03356 0.03372 1.55403 A18 2.21869 -0.03988 0.00000 -0.01929 -0.01887 2.19982 A19 2.10624 -0.00471 0.00000 0.00009 0.00014 2.10637 A20 2.12945 0.00197 0.00000 -0.00033 -0.00035 2.12909 A21 2.04750 0.00274 0.00000 0.00024 0.00021 2.04771 A22 2.10623 0.01231 0.00000 0.00222 0.00204 2.10827 A23 2.12945 -0.00534 0.00000 -0.00051 -0.00042 2.12903 A24 2.04751 -0.00697 0.00000 -0.00171 -0.00162 2.04589 A25 2.15887 -0.00121 0.00000 -0.00089 -0.00089 2.15798 A26 2.15346 0.00073 0.00000 0.00054 0.00054 2.15400 A27 1.97085 0.00048 0.00000 0.00035 0.00035 1.97120 A28 2.15356 0.00260 0.00000 0.00191 0.00191 2.15547 A29 2.15866 -0.00197 0.00000 -0.00145 -0.00145 2.15721 A30 1.97096 -0.00062 0.00000 -0.00046 -0.00046 1.97051 A31 1.07450 0.22640 0.00000 0.15758 0.15722 1.23172 A32 1.98536 -0.09771 0.00000 -0.04911 -0.04936 1.93600 A33 2.22836 -0.01624 0.00000 -0.00064 0.00038 2.22873 A34 1.93641 0.03045 0.00000 0.03241 0.03385 1.97027 D1 1.05868 -0.00836 0.00000 -0.00195 -0.00179 1.05689 D2 -2.53376 -0.00059 0.00000 0.00208 0.00232 -2.53144 D3 -2.99504 -0.01200 0.00000 -0.00559 -0.00572 -3.00076 D4 -0.30430 -0.00423 0.00000 -0.00156 -0.00161 -0.30591 D5 -0.94069 -0.04493 0.00000 -0.02168 -0.02107 -0.96175 D6 1.75006 -0.03716 0.00000 -0.01765 -0.01696 1.73310 D7 -1.17761 -0.00369 0.00000 -0.00894 -0.00948 -1.18709 D8 1.96398 -0.01366 0.00000 -0.00987 -0.00985 1.95412 D9 -3.14158 -0.00401 0.00000 -0.01212 -0.01297 3.12863 D10 0.00000 -0.01398 0.00000 -0.01305 -0.01334 -0.01334 D11 0.64948 0.03416 0.00000 0.02157 0.02075 0.67022 D12 -2.49212 0.02419 0.00000 0.02064 0.02038 -2.47174 D13 1.94571 -0.00848 0.00000 -0.00472 -0.00542 1.94029 D14 -0.10167 0.00169 0.00000 -0.00811 -0.00962 -0.11129 D15 -2.62575 0.02393 0.00000 0.01804 0.01671 -2.60903 D16 -0.26313 0.01433 0.00000 0.01530 0.01530 -0.24783 D17 2.89647 0.02037 0.00000 0.01603 0.01584 2.91230 D18 -2.81029 -0.01442 0.00000 -0.00687 -0.00664 -2.81693 D19 0.34931 -0.00838 0.00000 -0.00614 -0.00611 0.34320 D20 -0.00019 -0.00950 0.00000 -0.00385 -0.00357 -0.00376 D21 -3.14125 -0.01260 0.00000 -0.00676 -0.00648 3.13546 D22 2.43968 0.02327 0.00000 0.01677 0.01649 2.45617 D23 -0.70138 0.02017 0.00000 0.01386 0.01358 -0.68780 D24 -0.82397 0.00989 0.00000 0.00186 0.00125 -0.82272 D25 -3.01431 0.01218 0.00000 0.00850 0.00859 -3.00572 D26 1.06499 0.03650 0.00000 0.01683 0.01632 1.08132 D27 2.31036 0.00583 0.00000 0.00058 0.00001 2.31037 D28 0.12001 0.00812 0.00000 0.00721 0.00735 0.12736 D29 -2.08387 0.03245 0.00000 0.01555 0.01508 -2.06878 D30 -0.02067 -0.00509 0.00000 -0.00190 -0.00179 -0.02246 D31 3.12087 -0.00406 0.00000 -0.00093 -0.00082 3.12005 D32 3.14144 0.00230 0.00000 -0.00072 -0.00083 3.14061 D33 -0.00020 0.00334 0.00000 0.00025 0.00015 -0.00005 D34 1.22762 -0.01472 0.00000 -0.00519 -0.00502 1.22260 D35 -1.91398 -0.00289 0.00000 -0.00117 -0.00147 -1.91545 D36 -3.14158 -0.01885 0.00000 -0.00825 -0.00765 3.13396 D37 0.00000 -0.00702 0.00000 -0.00424 -0.00409 -0.00409 D38 -0.82617 -0.03472 0.00000 -0.01416 -0.01315 -0.83932 D39 2.31542 -0.02289 0.00000 -0.01014 -0.00960 2.30582 D40 1.14264 0.04523 0.00000 0.02861 0.02790 1.17054 D41 -0.97626 -0.01368 0.00000 -0.01777 -0.01757 -0.99383 D42 -2.73897 -0.01253 0.00000 -0.00550 -0.00557 -2.74454 D43 1.42531 -0.07145 0.00000 -0.05187 -0.05104 1.37427 D44 -0.50233 -0.00397 0.00000 -0.00599 -0.00626 -0.50860 D45 -2.62123 -0.06289 0.00000 -0.05236 -0.05174 -2.67297 D46 -0.00004 -0.00767 0.00000 -0.00214 -0.00210 -0.00214 D47 3.14156 0.00184 0.00000 -0.00125 -0.00175 3.13981 D48 3.14157 -0.01896 0.00000 -0.00597 -0.00550 3.13607 D49 -0.00002 -0.00945 0.00000 -0.00508 -0.00514 -0.00516 D50 -0.96965 0.09011 0.00000 0.06621 0.06480 -0.90485 D51 -2.21739 -0.13118 0.00000 -0.10261 -0.10308 -2.32046 Item Value Threshold Converged? Maximum Force 0.287155 0.000450 NO RMS Force 0.060645 0.000300 NO Maximum Displacement 0.485492 0.001800 NO RMS Displacement 0.071742 0.001200 NO Predicted change in Energy=-1.813145D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490322 2.448717 0.091986 2 6 0 0.702208 2.294829 -1.163147 3 6 0 0.425510 -0.618306 -0.907343 4 6 0 1.507948 -0.413940 0.112572 5 6 0 2.692815 0.300455 0.083763 6 6 0 2.682663 1.749116 0.074658 7 1 0 1.475656 3.545338 0.097387 8 1 0 1.517480 -1.522127 0.112215 9 1 0 3.663384 -0.192729 0.063826 10 1 0 3.646865 2.253627 0.053434 11 6 0 -0.058077 -1.835554 -1.173404 12 1 0 -0.835883 -2.024986 -1.897876 13 6 0 -0.026224 3.304515 -1.646295 14 1 0 -0.093456 4.271313 -1.171150 15 1 0 -0.607882 3.240934 -2.553618 16 1 0 0.289154 -2.733475 -0.684060 17 16 0 0.954816 0.613286 1.423191 18 8 0 0.241456 -0.623854 1.455661 19 8 0 0.524406 1.799193 0.955414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490021 0.000000 3 C 3.396927 2.937406 0.000000 4 C 2.862785 3.100662 1.501221 0.000000 5 C 2.461927 3.081368 2.639523 1.383871 0.000000 6 C 1.382541 2.398367 3.415224 2.461748 1.448725 7 H 1.096733 1.936734 4.410014 3.959439 3.465679 8 H 3.970988 4.106138 1.746078 1.108228 2.168876 9 H 3.420559 4.057335 3.407068 2.167306 1.088868 10 H 2.165692 3.186341 4.421337 3.419704 2.173940 11 C 4.727972 4.199786 1.336539 2.475309 3.702756 12 H 5.420775 4.643959 2.133311 3.482947 4.667577 13 C 2.460472 1.335482 4.017292 4.390240 4.405752 14 H 2.725018 2.130642 4.924154 5.115079 5.010572 15 H 3.468326 2.131868 4.321094 4.994338 5.147504 16 H 5.375887 5.067936 2.131288 2.738672 3.946120 17 S 2.329739 3.095245 2.688564 1.754671 2.216432 18 O 3.586080 3.948311 2.370168 1.857943 2.957298 19 O 1.449270 2.183019 3.053514 2.564312 2.776326 6 7 8 9 10 6 C 0.000000 7 H 2.164209 0.000000 8 H 3.472764 5.067659 0.000000 9 H 2.175475 4.331331 2.524786 0.000000 10 H 1.088424 2.526777 4.335211 2.446434 0.000000 11 C 4.681791 5.737704 2.057530 4.251927 5.652710 12 H 5.524030 6.352385 3.135546 5.239165 6.496859 13 C 3.566373 2.313885 5.363939 5.363622 4.181510 14 H 3.952259 2.144373 6.148665 5.963781 4.422744 15 H 4.467778 3.385501 5.857523 6.073283 5.086686 16 H 5.137914 6.437541 1.900053 4.289540 6.057170 17 S 2.468625 3.259749 2.568119 3.135901 3.437162 18 O 3.673915 4.555252 2.059121 3.719229 4.673644 19 O 2.331591 2.165666 3.567681 3.823070 3.281742 11 12 13 14 15 11 C 0.000000 12 H 1.079689 0.000000 13 C 5.161874 5.396519 0.000000 14 H 6.106970 6.381435 1.079343 0.000000 15 H 5.289423 5.311486 1.079631 1.799315 0.000000 16 H 1.079949 1.800282 6.122310 7.032119 6.324040 17 S 3.710131 4.603973 4.198440 4.605502 5.016131 18 O 2.910312 3.790784 5.012570 5.565515 5.633141 19 O 4.252357 4.961451 3.055827 3.318947 3.959040 16 17 18 19 16 H 0.000000 17 S 4.010538 0.000000 18 O 3.005192 1.428444 0.000000 19 O 4.825795 1.345527 2.490274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665792 -0.460882 0.139943 2 6 0 -1.690539 1.028370 0.180914 3 6 0 1.230975 1.305249 0.309160 4 6 0 1.138673 -0.158606 0.628961 5 6 0 0.340762 -0.872558 1.505721 6 6 0 -1.078107 -1.025927 1.256531 7 1 0 -2.736987 -0.583259 -0.061028 8 1 0 2.222546 -0.036219 0.824950 9 1 0 0.743360 -1.336465 2.404797 10 1 0 -1.651790 -1.599917 1.981852 11 6 0 2.410140 1.932230 0.256224 12 1 0 2.519733 2.982069 0.029167 13 6 0 -2.712883 1.713980 -0.337028 14 1 0 -3.564032 1.248070 -0.809738 15 1 0 -2.776486 2.791673 -0.325391 16 1 0 3.354251 1.439591 0.435807 17 16 0 0.424613 -1.051869 -0.701854 18 8 0 1.697784 -0.541751 -1.100937 19 8 0 -0.790755 -0.564096 -1.010727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5527877 0.9952491 0.8431066 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.7936695208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999143 0.039253 0.008193 -0.010241 Ang= 4.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478053063617 A.U. after 28 cycles NFock= 27 Conv=0.67D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061413348 0.051724296 -0.076449104 2 6 -0.031916733 0.016196814 -0.024089373 3 6 0.017852644 -0.007391709 0.004281634 4 6 0.038927817 -0.019282773 -0.142171850 5 6 0.087259381 0.100022687 -0.055091601 6 6 0.095123151 -0.113240855 0.001371251 7 1 0.009324170 0.016283735 0.035124361 8 1 0.033105481 -0.025150994 0.037054585 9 1 0.000224670 -0.000830291 0.003428623 10 1 -0.002154477 0.000837657 0.000981994 11 6 -0.012923332 0.047343071 -0.027833632 12 1 -0.000904108 -0.000776370 0.000006099 13 6 0.010827948 -0.038444093 -0.008686233 14 1 0.001312715 0.001639608 -0.001313567 15 1 -0.001216982 -0.001272019 0.001383360 16 1 -0.002240150 -0.000532035 0.002873220 17 16 -0.000999118 -0.165391494 0.168648460 18 8 -0.112615965 -0.053512177 0.107668023 19 8 -0.067573764 0.191776941 -0.027186249 ------------------------------------------------------------------- Cartesian Forces: Max 0.191776941 RMS 0.061241232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.205467684 RMS 0.045979307 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.78D-01 DEPred=-1.81D-01 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0221D+00 Trust test= 9.84D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01067 0.01785 0.02049 0.02433 0.02523 Eigenvalues --- 0.02829 0.02833 0.02836 0.02838 0.03042 Eigenvalues --- 0.03273 0.03997 0.05568 0.05625 0.06899 Eigenvalues --- 0.07656 0.07981 0.08561 0.10877 0.12183 Eigenvalues --- 0.12830 0.14818 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16211 0.18161 Eigenvalues --- 0.20312 0.24327 0.30726 0.33787 0.34791 Eigenvalues --- 0.34874 0.34965 0.34965 0.35347 0.35996 Eigenvalues --- 0.36002 0.36050 0.36060 0.38588 0.48696 Eigenvalues --- 0.48984 0.55959 0.56410 0.83280 1.17007 Eigenvalues --- 1.54843 RFO step: Lambda=-1.25679899D-01 EMin= 1.06725972D-02 Quartic linear search produced a step of 1.10256. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.14389967 RMS(Int)= 0.01876865 Iteration 2 RMS(Cart)= 0.03031968 RMS(Int)= 0.00365448 Iteration 3 RMS(Cart)= 0.00136537 RMS(Int)= 0.00337975 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00337975 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00337975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81573 0.02331 0.03460 -0.02743 0.00659 2.82232 R2 2.61262 0.12550 0.07461 0.08978 0.15983 2.77245 R3 2.07252 0.01633 0.01395 0.01033 0.02429 2.09681 R4 2.73872 0.06833 0.08182 -0.01316 0.06909 2.80782 R5 5.55089 -0.02631 -0.01526 -0.22309 -0.23832 5.31257 R6 2.52369 -0.03163 -0.01668 -0.03395 -0.05063 2.47306 R7 2.83690 0.02859 0.05790 -0.10734 -0.04867 2.78822 R8 2.52569 -0.03114 -0.01494 -0.03740 -0.05234 2.47335 R9 2.61514 0.09350 0.07738 0.01119 0.08707 2.70221 R10 2.09425 0.02542 0.03790 -0.04016 -0.00225 2.09199 R11 3.31585 0.17240 0.17924 0.01168 0.19640 3.51225 R12 2.73769 -0.04424 -0.01975 -0.13870 -0.16475 2.57295 R13 2.05766 0.00051 0.00039 0.00051 0.00089 2.05856 R14 2.05682 -0.00154 -0.00054 -0.00366 -0.00420 2.05263 R15 2.04032 0.00078 -0.00050 0.00446 0.00396 2.04427 R16 2.04081 0.00102 0.00085 0.00068 0.00154 2.04235 R17 2.03966 0.00081 -0.00024 0.00364 0.00340 2.04307 R18 2.04021 -0.00043 -0.00075 0.00103 0.00028 2.04049 R19 2.69937 0.10503 0.05026 0.04544 0.09570 2.79506 R20 2.54268 0.20547 0.05319 0.11727 0.17478 2.71746 A1 1.97506 -0.02324 -0.01000 -0.04079 -0.04811 1.92695 A2 1.67131 0.01716 0.01217 0.03493 0.04893 1.72024 A3 1.67402 0.02794 0.02799 0.03404 0.05857 1.73259 A4 2.11480 -0.00235 -0.00621 -0.01115 -0.02014 2.09466 A5 1.93422 0.01611 0.00858 0.00989 0.01822 1.95243 A6 2.02226 -0.02963 -0.02271 -0.01695 -0.03860 1.98366 A7 1.64977 0.00111 0.00546 -0.02461 -0.02398 1.62579 A8 2.11200 0.01806 0.01756 0.03974 0.06002 2.17202 A9 2.38901 -0.01259 -0.01559 -0.02988 -0.04369 2.34532 A10 1.42653 0.03997 0.02692 0.03306 0.05858 1.48512 A11 2.73879 -0.07665 -0.05083 -0.11792 -0.16785 2.57094 A12 2.11778 0.03660 0.02389 0.08464 0.10883 2.22661 A13 2.30971 -0.05522 -0.04825 -0.01294 -0.06123 2.24848 A14 1.44028 0.03509 0.03877 -0.01438 0.02215 1.46243 A15 1.93891 -0.00204 -0.00545 -0.02519 -0.03361 1.90530 A16 2.10463 -0.00726 -0.01742 0.03816 0.02315 2.12778 A17 1.55403 0.05307 0.03718 0.11284 0.15551 1.70954 A18 2.19982 -0.04757 -0.02080 -0.14987 -0.17199 2.02783 A19 2.10637 -0.00819 0.00015 -0.06418 -0.06428 2.04209 A20 2.12909 0.00343 -0.00039 0.02977 0.02921 2.15830 A21 2.04771 0.00475 0.00023 0.03453 0.03461 2.08232 A22 2.10827 0.01609 0.00225 0.02822 0.02820 2.13647 A23 2.12903 -0.00984 -0.00046 -0.02828 -0.02768 2.10135 A24 2.04589 -0.00625 -0.00179 0.00006 -0.00061 2.04528 A25 2.15798 0.00085 -0.00098 0.01017 0.00908 2.16706 A26 2.15400 -0.00023 0.00060 -0.00448 -0.00399 2.15001 A27 1.97120 -0.00062 0.00039 -0.00572 -0.00544 1.96576 A28 2.15547 0.00136 0.00210 -0.00282 -0.00079 2.15468 A29 2.15721 -0.00136 -0.00160 0.00019 -0.00149 2.15572 A30 1.97051 0.00001 -0.00051 0.00268 0.00210 1.97261 A31 1.23172 0.19493 0.17334 0.21779 0.39169 1.62341 A32 1.93600 -0.08393 -0.05442 -0.11727 -0.16897 1.76703 A33 2.22873 -0.01502 0.00042 -0.07564 -0.06535 2.16339 A34 1.97027 0.02585 0.03733 0.03576 0.07911 2.04938 D1 1.05689 -0.00793 -0.00197 0.02595 0.02533 1.08222 D2 -2.53144 -0.00354 0.00256 -0.01055 -0.00762 -2.53906 D3 -3.00076 -0.01070 -0.00630 0.01576 0.00879 -2.99197 D4 -0.30591 -0.00632 -0.00177 -0.02074 -0.02416 -0.33006 D5 -0.96175 -0.03341 -0.02323 0.00996 -0.00860 -0.97036 D6 1.73310 -0.02902 -0.01870 -0.02654 -0.04155 1.69155 D7 -1.18709 -0.00728 -0.01046 -0.00429 -0.01541 -1.20251 D8 1.95412 -0.01353 -0.01086 -0.02036 -0.02992 1.92421 D9 3.12863 -0.00972 -0.01430 -0.01013 -0.02849 3.10014 D10 -0.01334 -0.01597 -0.01471 -0.02621 -0.04300 -0.05633 D11 0.67022 0.02329 0.02287 0.02098 0.03913 0.70936 D12 -2.47174 0.01704 0.02247 0.00491 0.02463 -2.44711 D13 1.94029 -0.00695 -0.00598 0.00530 -0.00673 1.93356 D14 -0.11129 0.00040 -0.01061 0.03124 0.01157 -0.09972 D15 -2.60903 0.02112 0.01843 0.05883 0.06865 -2.54038 D16 -0.24783 0.00465 0.01687 -0.05170 -0.03351 -0.28134 D17 2.91230 0.01252 0.01746 -0.02800 -0.01299 2.89932 D18 -2.81693 -0.01692 -0.00733 -0.03856 -0.04450 -2.86144 D19 0.34320 -0.00905 -0.00674 -0.01486 -0.02398 0.31923 D20 -0.00376 -0.00730 -0.00394 -0.02359 -0.02574 -0.02949 D21 3.13546 -0.00743 -0.00714 0.00352 -0.00183 3.13363 D22 2.45617 0.01112 0.01818 -0.06110 -0.04471 2.41146 D23 -0.68780 0.01098 0.01498 -0.03399 -0.02081 -0.70860 D24 -0.82272 0.00232 0.00138 -0.02689 -0.02658 -0.84930 D25 -3.00572 0.00338 0.00947 -0.06078 -0.05166 -3.05738 D26 1.08132 0.04154 0.01800 0.10921 0.12684 1.20816 D27 2.31037 -0.00301 0.00001 -0.04056 -0.04469 2.26567 D28 0.12736 -0.00195 0.00810 -0.07445 -0.06978 0.05759 D29 -2.06878 0.03621 0.01663 0.09554 0.10873 -1.96006 D30 -0.02246 -0.00532 -0.00198 -0.00652 -0.00744 -0.02991 D31 3.12005 -0.00185 -0.00091 0.02231 0.02245 -3.14068 D32 3.14061 0.00441 -0.00091 0.02216 0.02019 -3.12238 D33 -0.00005 0.00787 0.00016 0.05098 0.05009 0.05004 D34 1.22260 -0.00367 -0.00553 0.05419 0.04885 1.27145 D35 -1.91545 -0.00015 -0.00162 0.01478 0.01182 -1.90363 D36 3.13396 -0.00666 -0.00843 0.06302 0.05273 -3.09650 D37 -0.00409 -0.00314 -0.00451 0.02361 0.01570 0.01161 D38 -0.83932 -0.02924 -0.01450 -0.01927 -0.02797 -0.86729 D39 2.30582 -0.02572 -0.01058 -0.05868 -0.06500 2.24082 D40 1.17054 0.01977 0.03076 -0.08193 -0.05435 1.11620 D41 -0.99383 -0.02153 -0.01938 -0.06823 -0.08035 -1.07418 D42 -2.74454 -0.01524 -0.00614 -0.04559 -0.04964 -2.79418 D43 1.37427 -0.05654 -0.05627 -0.03190 -0.07565 1.29862 D44 -0.50860 -0.00282 -0.00691 0.02657 0.01066 -0.49794 D45 -2.67297 -0.04411 -0.05704 0.04027 -0.01535 -2.68832 D46 -0.00214 -0.01168 -0.00232 -0.04774 -0.05094 -0.05308 D47 3.13981 -0.00572 -0.00193 -0.03241 -0.03688 3.10293 D48 3.13607 -0.01505 -0.00606 -0.01012 -0.01560 3.12047 D49 -0.00516 -0.00908 -0.00567 0.00522 -0.00153 -0.00670 D50 -0.90485 0.07060 0.07145 0.05818 0.12127 -0.78358 D51 -2.32046 -0.11653 -0.11365 -0.11826 -0.23373 -2.55419 Item Value Threshold Converged? Maximum Force 0.205468 0.000450 NO RMS Force 0.045979 0.000300 NO Maximum Displacement 0.897255 0.001800 NO RMS Displacement 0.163934 0.001200 NO Predicted change in Energy=-2.809871D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471022 2.409956 0.101885 2 6 0 0.712723 2.243921 -1.174037 3 6 0 0.516546 -0.544577 -0.875451 4 6 0 1.589277 -0.385619 0.125037 5 6 0 2.820922 0.332130 0.012623 6 6 0 2.748468 1.691564 0.034939 7 1 0 1.459662 3.518072 0.157815 8 1 0 1.557456 -1.491696 0.158322 9 1 0 3.795813 -0.148827 -0.057608 10 1 0 3.685225 2.239308 -0.013016 11 6 0 -0.052648 -1.656756 -1.265498 12 1 0 -0.826546 -1.711189 -2.019403 13 6 0 -0.051552 3.163478 -1.705979 14 1 0 -0.226487 4.128944 -1.251946 15 1 0 -0.587763 3.029679 -2.633612 16 1 0 0.185449 -2.622798 -0.843455 17 16 0 0.910725 0.499524 1.611807 18 8 0 -0.031791 -0.594920 1.930468 19 8 0 0.516662 1.756157 1.034323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493507 0.000000 3 C 3.255069 2.811292 0.000000 4 C 2.798171 3.061115 1.475464 0.000000 5 C 2.479427 3.083442 2.620580 1.429949 0.000000 6 C 1.467119 2.431251 3.287949 2.380448 1.361546 7 H 1.109585 1.988770 4.296769 3.905980 3.467612 8 H 3.903018 4.055070 1.746200 1.107035 2.223493 9 H 3.460846 4.059200 3.402804 2.226709 1.089341 10 H 2.223739 3.191201 4.305152 3.361889 2.094040 11 C 4.552961 3.976109 1.308839 2.499058 3.721111 12 H 5.173250 4.327457 2.115066 3.491698 4.648474 13 C 2.480807 1.308688 3.842159 4.317526 4.384203 14 H 2.769353 2.107486 4.747173 5.057110 5.030073 15 H 3.479310 2.106903 4.133514 4.900399 5.089054 16 H 5.279676 4.906349 2.104674 2.813126 4.050950 17 S 2.498709 3.292879 2.726165 1.858601 2.496851 18 O 3.825106 4.272150 2.859438 2.435415 3.560270 19 O 1.485832 2.270068 2.990086 2.562130 2.895054 6 7 8 9 10 6 C 0.000000 7 H 2.238806 0.000000 8 H 3.401011 5.010723 0.000000 9 H 2.119560 4.353177 2.619192 0.000000 10 H 1.086203 2.572460 4.298506 2.391110 0.000000 11 C 4.555066 5.575997 2.155677 4.306216 5.542537 12 H 5.346005 6.108370 3.236376 5.258880 6.323614 13 C 3.610740 2.425538 5.266420 5.337669 4.205202 14 H 4.055521 2.281160 6.063242 5.992050 4.517429 15 H 4.476847 3.496076 5.730593 5.996202 5.074509 16 H 5.094542 6.351098 2.040920 4.446664 6.047986 17 S 2.699032 3.395152 2.548693 3.395738 3.655783 18 O 4.068277 4.720533 2.543701 4.336126 5.062231 19 O 2.446201 2.182168 3.521247 3.946404 3.371964 11 12 13 14 15 11 C 0.000000 12 H 1.081783 0.000000 13 C 4.840318 4.945829 0.000000 14 H 5.788327 5.920829 1.081144 0.000000 15 H 4.911289 4.786449 1.079781 1.802195 0.000000 16 H 1.080763 1.799450 5.855007 6.776620 5.979383 17 S 3.722434 4.592499 4.362377 4.760990 5.164372 18 O 3.367807 4.180810 5.229693 5.699171 5.854712 19 O 4.154667 4.811646 3.132519 3.377782 4.036752 16 17 18 19 16 H 0.000000 17 S 4.037726 0.000000 18 O 3.442983 1.479083 0.000000 19 O 4.776086 1.438020 2.575158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592015 -0.626838 0.099931 2 6 0 -1.824202 0.838945 -0.067796 3 6 0 0.895511 1.465772 0.269263 4 6 0 1.010120 0.103608 0.824572 5 6 0 0.197046 -0.532593 1.813972 6 6 0 -1.055173 -0.910180 1.435579 7 1 0 -2.603444 -0.987381 -0.179706 8 1 0 2.054881 0.405561 1.031516 9 1 0 0.537293 -0.751697 2.825352 10 1 0 -1.662011 -1.426771 2.173630 11 6 0 1.841910 2.362285 0.152414 12 1 0 1.691749 3.355269 -0.249690 13 6 0 -2.803912 1.358501 -0.762701 14 1 0 -3.527734 0.767533 -1.306495 15 1 0 -2.961812 2.421460 -0.868126 16 1 0 2.870793 2.175376 0.425385 17 16 0 0.769258 -1.134199 -0.540791 18 8 0 1.981578 -0.690587 -1.262716 19 8 0 -0.572023 -0.830559 -0.961111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3524358 0.9694181 0.8379002 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2167889906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993611 0.077578 0.040290 -0.071383 Ang= 12.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273394707135 A.U. after 19 cycles NFock= 18 Conv=0.87D-08 -V/T= 1.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027259315 -0.005203712 -0.047379305 2 6 -0.011092255 -0.020203149 0.006797172 3 6 0.023520710 0.035229489 0.000731919 4 6 -0.021501334 -0.015435788 -0.030056715 5 6 0.019895635 0.032065010 -0.020461528 6 6 0.027374906 -0.018975395 0.005143793 7 1 0.008233239 0.002455896 0.030633687 8 1 0.034453265 -0.021395855 0.034210886 9 1 -0.003417605 -0.005904304 0.000646440 10 1 -0.002335555 0.008152673 -0.000272215 11 6 -0.017735534 0.022069920 -0.021303218 12 1 -0.001203888 -0.000728297 -0.000465741 13 6 -0.003006799 -0.015003507 -0.014762608 14 1 0.001298636 0.003156889 -0.001977022 15 1 -0.002224951 -0.000468268 -0.000057993 16 1 -0.001663055 -0.002805537 0.001024233 17 16 -0.000348428 -0.142178161 0.082519342 18 8 -0.003897110 0.015285488 0.010661612 19 8 -0.019090561 0.129886607 -0.035632741 ------------------------------------------------------------------- Cartesian Forces: Max 0.142178161 RMS 0.032860605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122718911 RMS 0.018324632 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.05D-01 DEPred=-2.81D-01 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 8.32D-01 DXNew= 8.4853D-01 2.4975D+00 Trust test= 7.28D-01 RLast= 8.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01129 0.01792 0.02052 0.02429 0.02563 Eigenvalues --- 0.02834 0.02836 0.02837 0.02861 0.03079 Eigenvalues --- 0.03271 0.04250 0.05691 0.05831 0.06791 Eigenvalues --- 0.08055 0.08319 0.09186 0.11897 0.12087 Eigenvalues --- 0.14752 0.15898 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16173 0.17289 0.20381 Eigenvalues --- 0.23347 0.25953 0.33440 0.34563 0.34809 Eigenvalues --- 0.34931 0.34965 0.34987 0.35992 0.36001 Eigenvalues --- 0.36042 0.36058 0.37950 0.38948 0.48632 Eigenvalues --- 0.49297 0.56367 0.56517 0.83589 1.08995 Eigenvalues --- 1.52054 RFO step: Lambda=-9.99067392D-02 EMin= 1.12940428D-02 Quartic linear search produced a step of 0.70446. Iteration 1 RMS(Cart)= 0.18959930 RMS(Int)= 0.03659286 Iteration 2 RMS(Cart)= 0.06402487 RMS(Int)= 0.01223006 Iteration 3 RMS(Cart)= 0.01896653 RMS(Int)= 0.00478629 Iteration 4 RMS(Cart)= 0.00008461 RMS(Int)= 0.00478612 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00478612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82232 0.01006 0.00464 0.01647 0.01762 2.83994 R2 2.77245 0.02786 0.11259 -0.01196 0.09414 2.86659 R3 2.09681 0.00391 0.01711 0.00072 0.01783 2.11464 R4 2.80782 0.00446 0.04867 -0.02586 0.02192 2.82974 R5 5.31257 -0.03009 -0.16789 -0.39541 -0.56202 4.75056 R6 2.47306 0.00047 -0.03567 0.01873 -0.01694 2.45613 R7 2.78822 0.01789 -0.03429 0.03589 0.00536 2.79359 R8 2.47335 -0.00061 -0.03687 0.01603 -0.02084 2.45250 R9 2.70221 0.02920 0.06134 0.02069 0.08193 2.78414 R10 2.09199 0.02142 -0.00159 0.05516 0.05357 2.14556 R11 3.51225 0.03376 0.13835 -0.01475 0.12973 3.64198 R12 2.57295 0.00104 -0.11606 0.01387 -0.10955 2.46340 R13 2.05856 -0.00049 0.00063 -0.00221 -0.00158 2.05697 R14 2.05263 0.00211 -0.00296 0.00885 0.00589 2.05852 R15 2.04427 0.00122 0.00279 0.00381 0.00660 2.05088 R16 2.04235 0.00254 0.00108 0.00819 0.00928 2.05162 R17 2.04307 0.00178 0.00240 0.00574 0.00814 2.05120 R18 2.04049 0.00121 0.00020 0.00469 0.00489 2.04538 R19 2.79506 -0.00653 0.06741 -0.03452 0.03290 2.82796 R20 2.71746 0.12272 0.12313 0.06495 0.19170 2.90916 A1 1.92695 -0.00908 -0.03389 -0.01897 -0.04844 1.87851 A2 1.72024 0.01748 0.03447 0.12302 0.16323 1.88347 A3 1.73259 0.00728 0.04126 0.02891 0.06307 1.79566 A4 2.09466 -0.00638 -0.01419 -0.05327 -0.07314 2.02152 A5 1.95243 0.01002 0.01283 0.01986 0.03090 1.98333 A6 1.98366 -0.01558 -0.02719 -0.06546 -0.09830 1.88536 A7 1.62579 0.00318 -0.01690 0.03162 0.00519 1.63098 A8 2.17202 0.01591 0.04229 0.06705 0.11552 2.28755 A9 2.34532 -0.01557 -0.03078 -0.08992 -0.11601 2.22932 A10 1.48512 0.02180 0.04127 0.08270 0.12598 1.61109 A11 2.57094 -0.05481 -0.11824 -0.19022 -0.30894 2.26200 A12 2.22661 0.03290 0.07667 0.10721 0.18206 2.40866 A13 2.24848 -0.03238 -0.04313 -0.09429 -0.13726 2.11122 A14 1.46243 0.03252 0.01561 0.18787 0.20611 1.66854 A15 1.90530 0.00622 -0.02368 0.00548 -0.01674 1.88856 A16 2.12778 -0.00858 0.01631 -0.05976 -0.03839 2.08939 A17 1.70954 0.01625 0.10955 0.02593 0.14259 1.85213 A18 2.02783 -0.01838 -0.12116 -0.07474 -0.19758 1.83024 A19 2.04209 0.00082 -0.04529 -0.00580 -0.05023 1.99186 A20 2.15830 -0.00772 0.02057 -0.04224 -0.02278 2.13552 A21 2.08232 0.00687 0.02438 0.04710 0.06966 2.15198 A22 2.13647 0.00217 0.01987 -0.03464 -0.01777 2.11870 A23 2.10135 -0.00962 -0.01950 -0.03576 -0.05385 2.04749 A24 2.04528 0.00743 -0.00043 0.07021 0.07109 2.11637 A25 2.16706 -0.00018 0.00640 -0.00070 0.00538 2.17244 A26 2.15001 0.00179 -0.00281 0.01070 0.00757 2.15758 A27 1.96576 -0.00165 -0.00383 -0.01053 -0.01468 1.95108 A28 2.15468 0.00184 -0.00056 0.00868 0.00804 2.16272 A29 2.15572 -0.00051 -0.00105 -0.00094 -0.00208 2.15364 A30 1.97261 -0.00131 0.00148 -0.00775 -0.00635 1.96625 A31 1.62341 0.03713 0.27593 -0.06252 0.20967 1.83308 A32 1.76703 -0.02713 -0.11903 -0.03721 -0.15082 1.61621 A33 2.16339 0.00186 -0.04604 -0.01848 -0.05065 2.11274 A34 2.04938 0.00261 0.05573 0.00896 0.06860 2.11798 D1 1.08222 -0.00025 0.01784 0.03641 0.05438 1.13660 D2 -2.53906 -0.00161 -0.00537 0.01402 0.00969 -2.52937 D3 -2.99197 -0.00184 0.00619 0.03637 0.03874 -2.95323 D4 -0.33006 -0.00319 -0.01702 0.01397 -0.00595 -0.33601 D5 -0.97036 -0.01184 -0.00606 0.00650 0.00765 -0.96271 D6 1.69155 -0.01319 -0.02927 -0.01590 -0.03704 1.65451 D7 -1.20251 -0.00138 -0.01086 0.02370 0.01547 -1.18703 D8 1.92421 -0.00339 -0.02107 0.00851 -0.00699 1.91722 D9 3.10014 -0.01323 -0.02007 -0.08973 -0.11273 2.98741 D10 -0.05633 -0.01524 -0.03029 -0.10493 -0.13519 -0.19153 D11 0.70936 0.00771 0.02757 0.05860 0.07990 0.78926 D12 -2.44711 0.00570 0.01735 0.04340 0.05744 -2.38967 D13 1.93356 -0.00889 -0.00474 -0.04657 -0.05702 1.87654 D14 -0.09972 -0.00620 0.00815 -0.04779 -0.04931 -0.14903 D15 -2.54038 0.01009 0.04836 0.08813 0.12288 -2.41750 D16 -0.28134 0.00425 -0.02361 -0.00285 -0.02472 -0.30607 D17 2.89932 0.00625 -0.00915 0.00138 -0.01401 2.88531 D18 -2.86144 -0.01056 -0.03135 -0.06004 -0.08867 -2.95010 D19 0.31923 -0.00856 -0.01689 -0.05581 -0.07795 0.24127 D20 -0.02949 -0.00269 -0.01813 -0.01478 -0.02824 -0.05773 D21 3.13363 -0.00381 -0.00129 -0.01414 -0.01076 3.12287 D22 2.41146 0.00811 -0.03150 0.02458 -0.01159 2.39987 D23 -0.70860 0.00699 -0.01466 0.02522 0.00589 -0.70272 D24 -0.84930 0.00672 -0.01872 0.03469 0.01118 -0.83812 D25 -3.05738 0.00339 -0.03639 -0.01340 -0.04556 -3.10294 D26 1.20816 0.01175 0.08936 0.00294 0.09280 1.30096 D27 2.26567 0.00241 -0.03148 0.02172 -0.01954 2.24613 D28 0.05759 -0.00092 -0.04915 -0.02637 -0.07628 -0.01869 D29 -1.96006 0.00743 0.07660 -0.01003 0.06208 -1.89797 D30 -0.02991 -0.00227 -0.00524 -0.00340 -0.00667 -0.03658 D31 -3.14068 -0.00063 0.01582 0.01989 0.03766 -3.10301 D32 -3.12238 0.00158 0.01423 0.00632 0.01860 -3.10378 D33 0.05004 0.00323 0.03529 0.02962 0.06293 0.11297 D34 1.27145 -0.00629 0.03441 -0.02825 0.00484 1.27629 D35 -1.90363 -0.00715 0.00833 -0.06058 -0.05273 -1.95636 D36 -3.09650 0.00563 0.03715 0.11776 0.15361 -2.94289 D37 0.01161 0.00477 0.01106 0.08542 0.09604 0.10764 D38 -0.86729 -0.01028 -0.01971 0.00077 -0.01279 -0.88008 D39 2.24082 -0.01114 -0.04579 -0.03156 -0.07036 2.17045 D40 1.11620 0.01506 -0.03828 0.03900 -0.00597 1.11022 D41 -1.07418 0.00827 -0.05660 0.08352 0.03505 -1.03913 D42 -2.79418 -0.00977 -0.03497 -0.05416 -0.08872 -2.88290 D43 1.29862 -0.01657 -0.05329 -0.00963 -0.04769 1.25093 D44 -0.49794 -0.01949 0.00751 -0.15673 -0.15746 -0.65539 D45 -2.68832 -0.02628 -0.01081 -0.11221 -0.11643 -2.80475 D46 -0.05308 -0.00890 -0.03589 -0.04761 -0.08258 -0.13567 D47 3.10293 -0.00681 -0.02598 -0.03205 -0.05819 3.04474 D48 3.12047 -0.00779 -0.01099 -0.01500 -0.02251 3.09796 D49 -0.00670 -0.00570 -0.00108 0.00055 0.00187 -0.00482 D50 -0.78358 0.01658 0.08543 0.02560 0.10349 -0.68009 D51 -2.55419 -0.01082 -0.16465 0.13723 -0.03335 -2.58754 Item Value Threshold Converged? Maximum Force 0.122719 0.000450 NO RMS Force 0.018325 0.000300 NO Maximum Displacement 1.236862 0.001800 NO RMS Displacement 0.254301 0.001200 NO Predicted change in Energy=-7.038673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458323 2.334053 0.131953 2 6 0 0.723989 2.093494 -1.156996 3 6 0 0.611033 -0.393045 -0.804878 4 6 0 1.682264 -0.357742 0.213255 5 6 0 2.937673 0.373178 -0.032359 6 6 0 2.817475 1.670251 0.017195 7 1 0 1.468879 3.436857 0.321454 8 1 0 1.708700 -1.479716 0.385220 9 1 0 3.892939 -0.134247 -0.154118 10 1 0 3.687185 2.321816 -0.058225 11 6 0 -0.118137 -1.281647 -1.407378 12 1 0 -0.850317 -1.056670 -2.176223 13 6 0 -0.108010 2.841771 -1.818166 14 1 0 -0.454115 3.811780 -1.475387 15 1 0 -0.558072 2.546429 -2.757176 16 1 0 -0.113737 -2.336716 -1.151461 17 16 0 0.945893 0.374115 1.836967 18 8 0 -0.102155 -0.605192 2.263630 19 8 0 0.563352 1.697580 1.149908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502832 0.000000 3 C 3.005431 2.513886 0.000000 4 C 2.702317 2.967227 1.478302 0.000000 5 C 2.461809 3.020710 2.568489 1.473303 0.000000 6 C 1.516936 2.437323 3.130716 2.332359 1.303573 7 H 1.119018 2.131972 4.083219 3.802134 3.415944 8 H 3.830361 4.014463 1.949887 1.135384 2.262291 9 H 3.478749 4.001355 3.355797 2.252109 1.088504 10 H 2.236994 3.168590 4.170213 3.357594 2.087972 11 C 4.234153 3.487613 1.297809 2.592584 3.737257 12 H 4.706856 3.666169 2.111049 3.551348 4.581428 13 C 2.552282 1.299726 3.465229 4.191496 4.308044 14 H 2.902523 2.107560 4.389155 4.980014 5.040886 15 H 3.529592 2.099858 3.717363 4.719828 4.936383 16 H 5.092603 4.508722 2.103157 3.000735 4.231668 17 S 2.647832 3.459671 2.771284 1.927252 2.731587 18 O 3.951999 4.434648 3.157433 2.729363 3.933106 19 O 1.497433 2.346137 2.862547 2.520642 2.964658 6 7 8 9 10 6 C 0.000000 7 H 2.243253 0.000000 8 H 3.359631 4.922832 0.000000 9 H 2.107650 4.342238 2.621464 0.000000 10 H 1.089321 2.511644 4.308444 2.466531 0.000000 11 C 4.400106 5.269892 2.567094 4.356136 5.411620 12 H 5.069505 5.639933 3.645343 5.238154 6.040613 13 C 3.646845 2.723726 5.179826 5.256743 4.215597 14 H 4.185361 2.658403 6.011619 6.017787 4.623711 15 H 4.456360 3.792012 5.587732 5.811492 5.035573 16 H 5.100348 6.165088 2.533203 4.679639 6.110982 17 S 2.914509 3.456976 2.475103 3.592761 3.860049 18 O 4.329937 4.751669 2.751801 4.693407 5.321418 19 O 2.522867 2.128708 3.462915 4.017739 3.406991 11 12 13 14 15 11 C 0.000000 12 H 1.085277 0.000000 13 C 4.143843 3.984604 0.000000 14 H 5.104950 4.934567 1.085451 0.000000 15 H 4.082850 3.661316 1.082369 1.804135 0.000000 16 H 1.085671 1.797555 5.221232 6.166425 5.159541 17 S 3.794665 4.623766 4.534318 4.974862 5.299718 18 O 3.732846 4.525027 5.342532 5.797738 5.945508 19 O 3.984964 4.543952 3.251056 3.520974 4.152523 16 17 18 19 16 H 0.000000 17 S 4.171586 0.000000 18 O 3.828989 1.496492 0.000000 19 O 4.693644 1.539464 2.643111 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227436 -1.108599 -0.123098 2 6 0 -1.928237 0.215054 -0.246901 3 6 0 0.111089 1.528227 0.413664 4 6 0 0.763857 0.336058 0.995043 5 6 0 0.035302 -0.553667 1.916031 6 6 0 -0.862467 -1.300471 1.336723 7 1 0 -1.891512 -1.892487 -0.566633 8 1 0 1.691158 0.882586 1.356314 9 1 0 0.292823 -0.637896 2.970274 10 1 0 -1.406263 -2.063940 1.891719 11 6 0 0.352754 2.797579 0.292620 12 1 0 -0.323525 3.510428 -0.168161 13 6 0 -2.904706 0.595584 -1.015661 14 1 0 -3.357941 -0.033498 -1.775291 15 1 0 -3.330797 1.590206 -0.989319 16 1 0 1.290514 3.261317 0.582855 17 16 0 1.379218 -0.779055 -0.451386 18 8 0 2.407024 0.042360 -1.164394 19 8 0 -0.041134 -0.943664 -1.021869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2888390 0.9616183 0.8372995 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7274326303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979657 -0.015962 0.066952 -0.188506 Ang= -23.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.176785593083 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013085242 -0.015852170 -0.028673637 2 6 -0.003357031 -0.049958691 0.036982480 3 6 0.036114753 0.063044984 0.003722275 4 6 -0.030676230 -0.041516183 -0.006281332 5 6 -0.007057000 -0.046537215 0.003485246 6 6 -0.003271113 0.062663685 0.006490811 7 1 0.001030435 -0.007815443 0.013617226 8 1 0.019790040 0.003369718 0.007605323 9 1 -0.003736426 -0.005355292 -0.000330826 10 1 -0.002793989 0.005399673 -0.001258041 11 6 -0.010601983 0.009534004 -0.006636571 12 1 0.000999712 0.000505087 -0.000158065 13 6 -0.006229258 -0.005581348 -0.011877711 14 1 0.005233034 0.002825281 -0.003467107 15 1 -0.002739605 -0.001232182 0.001152833 16 1 0.000167049 -0.000308013 -0.000136450 17 16 -0.000396833 -0.075887742 0.024320706 18 8 0.022510024 0.026056298 -0.015731494 19 8 -0.001900338 0.076645550 -0.022825665 ------------------------------------------------------------------- Cartesian Forces: Max 0.076645550 RMS 0.024713719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056866680 RMS 0.012099891 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.66D-02 DEPred=-7.04D-02 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0881D+00 Trust test= 1.37D+00 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01188 0.01657 0.02001 0.02165 0.02429 Eigenvalues --- 0.02594 0.02836 0.02839 0.02846 0.02885 Eigenvalues --- 0.03219 0.04244 0.05844 0.06080 0.06653 Eigenvalues --- 0.07909 0.08675 0.09517 0.11649 0.12040 Eigenvalues --- 0.14265 0.15790 0.15963 0.16000 0.16000 Eigenvalues --- 0.16006 0.16008 0.16560 0.17893 0.19385 Eigenvalues --- 0.21467 0.24713 0.33128 0.34672 0.34794 Eigenvalues --- 0.34962 0.34965 0.35945 0.35999 0.36020 Eigenvalues --- 0.36057 0.36476 0.38088 0.40741 0.48613 Eigenvalues --- 0.50113 0.56233 0.56507 0.83286 1.08770 Eigenvalues --- 1.49919 RFO step: Lambda=-9.15743786D-02 EMin= 1.18767808D-02 Quartic linear search produced a step of 0.87877. Iteration 1 RMS(Cart)= 0.19171026 RMS(Int)= 0.07468399 Iteration 2 RMS(Cart)= 0.08594903 RMS(Int)= 0.04556715 Iteration 3 RMS(Cart)= 0.04143521 RMS(Int)= 0.02212013 Iteration 4 RMS(Cart)= 0.03585918 RMS(Int)= 0.00600529 Iteration 5 RMS(Cart)= 0.00118201 RMS(Int)= 0.00596782 Iteration 6 RMS(Cart)= 0.00000544 RMS(Int)= 0.00596782 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00596782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83994 -0.01161 0.01549 -0.04277 -0.03596 2.80398 R2 2.86659 -0.01043 0.08273 -0.03303 0.04350 2.91009 R3 2.11464 -0.00539 0.01566 -0.01925 -0.00359 2.11105 R4 2.82974 -0.02119 0.01926 -0.04885 -0.03188 2.79785 R5 4.75056 -0.04408 -0.49388 -0.48919 -0.97872 3.77183 R6 2.45613 0.00731 -0.01488 0.01305 -0.00183 2.45429 R7 2.79359 -0.01590 0.00471 -0.05648 -0.04222 2.75137 R8 2.45250 0.00186 -0.01832 0.00191 -0.01640 2.43610 R9 2.78414 -0.00783 0.07199 -0.02571 0.04588 2.83002 R10 2.14556 -0.00172 0.04708 -0.02114 0.02594 2.17150 R11 3.64198 -0.00860 0.11400 -0.01130 0.10836 3.75033 R12 2.46340 0.05589 -0.09627 0.17695 0.07354 2.53694 R13 2.05697 -0.00075 -0.00139 -0.00179 -0.00318 2.05379 R14 2.05852 0.00109 0.00518 0.00078 0.00596 2.06447 R15 2.05088 -0.00046 0.00580 -0.00340 0.00241 2.05328 R16 2.05162 0.00027 0.00815 -0.00216 0.00599 2.05761 R17 2.05120 -0.00024 0.00715 -0.00328 0.00387 2.05507 R18 2.04538 0.00048 0.00430 -0.00026 0.00403 2.04941 R19 2.82796 -0.03730 0.02891 -0.03360 -0.00470 2.82326 R20 2.90916 0.05687 0.16846 0.00346 0.17328 3.08245 A1 1.87851 -0.00227 -0.04257 0.00272 -0.03747 1.84104 A2 1.88347 0.01311 0.14344 0.06352 0.21784 2.10131 A3 1.79566 -0.00406 0.05542 -0.01974 0.02654 1.82220 A4 2.02152 -0.00518 -0.06428 -0.02294 -0.09574 1.92577 A5 1.98333 0.00746 0.02715 0.02471 0.05036 2.03370 A6 1.88536 -0.00819 -0.08638 -0.04354 -0.13783 1.74753 A7 1.63098 0.00896 0.00456 0.08133 0.07313 1.70412 A8 2.28755 0.00482 0.10152 -0.00491 0.10773 2.39528 A9 2.22932 -0.01132 -0.10194 -0.05069 -0.15099 2.07833 A10 1.61109 0.01838 0.11071 0.10029 0.22272 1.83381 A11 2.26200 -0.02785 -0.27149 -0.07598 -0.35311 1.90888 A12 2.40866 0.00954 0.15998 -0.02340 0.13058 2.53925 A13 2.11122 -0.01432 -0.12062 -0.04556 -0.16110 1.95012 A14 1.66854 0.01918 0.18112 0.08661 0.27126 1.93979 A15 1.88856 0.00291 -0.01471 -0.00227 -0.01433 1.87423 A16 2.08939 -0.00596 -0.03373 -0.03275 -0.05922 2.03017 A17 1.85213 -0.00075 0.12530 -0.03057 0.09814 1.95027 A18 1.83024 0.00181 -0.17363 0.04216 -0.13079 1.69946 A19 1.99186 0.00124 -0.04414 -0.00552 -0.04696 1.94489 A20 2.13552 -0.00739 -0.02002 -0.02092 -0.04208 2.09344 A21 2.15198 0.00645 0.06122 0.03040 0.08879 2.24077 A22 2.11870 -0.00873 -0.01561 -0.05264 -0.07026 2.04845 A23 2.04749 -0.00178 -0.04733 0.00731 -0.03889 2.00860 A24 2.11637 0.01042 0.06247 0.04426 0.10623 2.22260 A25 2.17244 -0.00097 0.00473 -0.00555 -0.00113 2.17131 A26 2.15758 0.00054 0.00665 -0.00038 0.00597 2.16355 A27 1.95108 0.00047 -0.01290 0.00653 -0.00667 1.94441 A28 2.16272 0.00016 0.00706 -0.00195 0.00504 2.16776 A29 2.15364 0.00021 -0.00183 0.00175 -0.00015 2.15349 A30 1.96625 -0.00027 -0.00558 0.00119 -0.00447 1.96178 A31 1.83308 -0.00235 0.18425 0.00749 0.18501 2.01810 A32 1.61621 0.00049 -0.13253 0.03583 -0.09244 1.52377 A33 2.11274 -0.00534 -0.04451 -0.04989 -0.08012 2.03262 A34 2.11798 -0.00466 0.06028 -0.02166 0.03245 2.15043 D1 1.13660 0.00016 0.04779 -0.00753 0.03884 1.17544 D2 -2.52937 0.00076 0.00852 0.02811 0.04217 -2.48720 D3 -2.95323 0.00058 0.03404 0.00574 0.03580 -2.91744 D4 -0.33601 0.00118 -0.00523 0.04138 0.03912 -0.29689 D5 -0.96271 -0.00529 0.00672 -0.02706 -0.01447 -0.97718 D6 1.65451 -0.00469 -0.03255 0.00858 -0.01115 1.64336 D7 -1.18703 0.00638 0.01360 0.06470 0.08417 -1.10286 D8 1.91722 0.00383 -0.00614 0.03329 0.03799 1.95521 D9 2.98741 -0.00542 -0.09906 -0.00428 -0.10220 2.88520 D10 -0.19153 -0.00798 -0.11880 -0.03570 -0.14839 -0.33991 D11 0.78926 0.00403 0.07022 0.05557 0.11957 0.90883 D12 -2.38967 0.00148 0.05047 0.02415 0.07339 -2.31629 D13 1.87654 -0.01314 -0.05011 -0.10647 -0.16260 1.71394 D14 -0.14903 -0.01150 -0.04333 -0.10945 -0.15923 -0.30826 D15 -2.41750 -0.00351 0.10798 -0.06135 0.03353 -2.38397 D16 -0.30607 0.00250 -0.02173 0.02469 -0.00003 -0.30610 D17 2.88531 0.00058 -0.01231 0.00803 -0.01056 2.87475 D18 -2.95010 -0.00510 -0.07792 -0.02775 -0.10052 -3.05062 D19 0.24127 -0.00702 -0.06850 -0.04441 -0.11105 0.13023 D20 -0.05773 0.00164 -0.02481 0.01935 0.00289 -0.05484 D21 3.12287 -0.00151 -0.00945 -0.01429 -0.01539 3.10748 D22 2.39987 0.01007 -0.01019 0.10555 0.08702 2.48688 D23 -0.70272 0.00692 0.00517 0.07192 0.06874 -0.63398 D24 -0.83812 0.00139 0.00982 0.00778 0.00354 -0.83458 D25 -3.10294 0.00172 -0.04004 0.00504 -0.03116 -3.13410 D26 1.30096 -0.00805 0.08155 -0.07233 0.00888 1.30984 D27 2.24613 0.00168 -0.01717 0.02486 -0.00451 2.24162 D28 -0.01869 0.00201 -0.06703 0.02212 -0.03921 -0.05790 D29 -1.89797 -0.00776 0.05456 -0.05525 0.00083 -1.89714 D30 -0.03658 0.00171 -0.00586 0.02323 0.01863 -0.01795 D31 -3.10301 0.00086 0.03310 0.01224 0.04657 -3.05644 D32 -3.10378 -0.00044 0.01634 -0.00393 0.01118 -3.09261 D33 0.11297 -0.00128 0.05530 -0.01492 0.03912 0.15209 D34 1.27629 -0.01094 0.00425 -0.08828 -0.08647 1.18981 D35 -1.95636 -0.00695 -0.04634 -0.03949 -0.08446 -2.04082 D36 -2.94289 -0.00162 0.13498 -0.03346 0.10236 -2.84053 D37 0.10764 0.00237 0.08439 0.01533 0.10437 0.21202 D38 -0.88008 -0.00362 -0.01124 -0.02334 -0.03060 -0.91068 D39 2.17045 0.00037 -0.06183 0.02545 -0.02859 2.14187 D40 1.11022 0.00970 -0.00525 0.06031 0.04682 1.15705 D41 -1.03913 0.01574 0.03080 0.09895 0.13363 -0.90550 D42 -2.88290 -0.00674 -0.07797 -0.01923 -0.09890 -2.98181 D43 1.25093 -0.00070 -0.04191 0.01941 -0.01210 1.23883 D44 -0.65539 -0.01316 -0.13837 -0.05096 -0.19357 -0.84896 D45 -2.80475 -0.00713 -0.10232 -0.01232 -0.10676 -2.91151 D46 -0.13567 -0.00114 -0.07257 0.02251 -0.04450 -0.18017 D47 3.04474 0.00179 -0.05114 0.05606 0.01188 3.05662 D48 3.09796 -0.00436 -0.01978 -0.02374 -0.03806 3.05989 D49 -0.00482 -0.00142 0.00165 0.00981 0.01831 0.01349 D50 -0.68009 0.00095 0.09094 0.03945 0.12385 -0.55625 D51 -2.58754 0.00483 -0.02931 0.01998 -0.01778 -2.60533 Item Value Threshold Converged? Maximum Force 0.056867 0.000450 NO RMS Force 0.012100 0.000300 NO Maximum Displacement 1.659659 0.001800 NO RMS Displacement 0.331619 0.001200 NO Predicted change in Energy=-7.604493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434607 2.233603 0.156617 2 6 0 0.720623 1.825202 -1.078334 3 6 0 0.719697 -0.142860 -0.745737 4 6 0 1.740647 -0.355549 0.270258 5 6 0 3.014881 0.355478 -0.066657 6 6 0 2.866441 1.687905 0.003232 7 1 0 1.459145 3.306531 0.466745 8 1 0 1.833928 -1.469296 0.537309 9 1 0 3.923542 -0.214001 -0.243313 10 1 0 3.641387 2.448326 -0.118072 11 6 0 -0.130330 -0.709041 -1.532340 12 1 0 -0.754033 -0.178416 -2.246499 13 6 0 -0.170956 2.331018 -1.875831 14 1 0 -0.656625 3.291371 -1.719309 15 1 0 -0.527767 1.827940 -2.767876 16 1 0 -0.378198 -1.768758 -1.498606 17 16 0 0.991230 0.259612 2.001892 18 8 0 -0.159037 -0.535932 2.527299 19 8 0 0.623980 1.663219 1.256437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483802 0.000000 3 C 2.640627 1.995968 0.000000 4 C 2.609652 2.759498 1.455961 0.000000 5 C 2.464644 2.906406 2.444863 1.497580 0.000000 6 C 1.539955 2.406900 2.919102 2.348280 1.342490 7 H 1.117120 2.264292 3.730307 3.678135 3.378394 8 H 3.743774 3.834510 2.155725 1.149108 2.255932 9 H 3.513618 3.887712 3.243781 2.246959 1.086821 10 H 2.234152 3.137076 3.955309 3.409593 2.185215 11 C 3.736410 2.711573 1.289129 2.621998 3.629570 12 H 4.047584 2.748400 2.103671 3.548080 4.386509 13 C 2.591943 1.298755 2.861896 3.934154 4.162382 14 H 3.001870 2.111235 3.825708 4.796386 4.983039 15 H 3.545156 2.100723 3.086951 4.375339 4.692023 16 H 4.695202 3.781611 2.101365 3.100895 4.251570 17 S 2.738296 3.465846 2.790192 1.984591 2.895384 18 O 3.978713 4.398789 3.411663 2.955600 4.194875 19 O 1.480560 2.342378 2.698107 2.508968 3.029385 6 7 8 9 10 6 C 0.000000 7 H 2.194374 0.000000 8 H 3.364408 4.791030 0.000000 9 H 2.189862 4.355638 2.559614 0.000000 10 H 1.092472 2.416756 4.363965 2.680165 0.000000 11 C 4.133275 4.758948 2.952921 4.282585 5.118102 12 H 4.653199 4.940111 4.014162 5.088588 5.545239 13 C 3.629084 3.016043 4.928001 5.089907 4.199695 14 H 4.236772 3.042293 5.827446 5.953497 4.663431 15 H 4.383981 4.073920 5.231980 5.509727 4.978773 16 H 4.973099 5.744301 3.021280 4.743206 5.987214 17 S 3.090482 3.443738 2.417492 3.723400 4.038322 18 O 4.524366 4.650690 2.967009 4.944430 5.508812 19 O 2.569000 2.005390 3.434206 4.081705 3.407406 11 12 13 14 15 11 C 0.000000 12 H 1.086550 0.000000 13 C 3.059672 2.602812 0.000000 14 H 4.039212 3.510959 1.087497 0.000000 15 H 2.849698 2.085304 1.084503 1.804917 0.000000 16 H 1.088842 1.797159 4.122306 5.072586 3.817021 17 S 3.832360 4.613743 4.547321 5.074872 5.245730 18 O 4.063430 4.824001 5.254246 5.738425 5.810571 19 O 3.738165 4.190596 3.299846 3.625726 4.189123 16 17 18 19 16 H 0.000000 17 S 4.271194 0.000000 18 O 4.216136 1.494007 0.000000 19 O 4.513656 1.631161 2.657907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738402 -1.212439 -0.675051 2 6 0 -1.720710 -0.125704 -0.438947 3 6 0 -0.582825 1.007596 0.746270 4 6 0 0.483610 0.127205 1.201735 5 6 0 -0.050423 -1.183419 1.691447 6 6 0 -0.562842 -1.910819 0.686164 7 1 0 -0.913533 -1.967778 -1.479257 8 1 0 1.204106 0.679143 1.906504 9 1 0 0.084336 -1.469729 2.731181 10 1 0 -0.951715 -2.930463 0.737156 11 6 0 -1.100854 2.184464 0.838368 12 1 0 -2.007295 2.497968 0.327810 13 6 0 -2.707170 0.423946 -1.080465 14 1 0 -3.002280 0.157411 -2.092651 15 1 0 -3.319086 1.218227 -0.667159 16 1 0 -0.633564 3.015271 1.364653 17 16 0 1.742836 -0.112005 -0.313433 18 8 0 2.490153 1.112071 -0.732017 19 8 0 0.451267 -0.521190 -1.221787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4162805 0.9483598 0.8571863 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8280377590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968953 -0.165383 0.083945 -0.163497 Ang= -28.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873421491462E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009435280 -0.004260431 0.001531590 2 6 -0.001525599 -0.089057047 0.049279791 3 6 0.031696579 0.105782059 -0.009619155 4 6 -0.012250999 -0.048215948 0.016019028 5 6 -0.016628654 0.005045855 0.022080005 6 6 -0.006354769 0.006837211 0.001294201 7 1 -0.005063412 -0.002411953 -0.004086250 8 1 0.006225866 0.014690479 -0.012353344 9 1 -0.003751998 0.003151178 0.000486517 10 1 -0.003098559 -0.006304006 -0.000461665 11 6 -0.024935859 -0.025699523 -0.010870832 12 1 0.001840738 -0.000523202 -0.000359230 13 6 -0.010697303 0.009537815 -0.014456585 14 1 0.008378576 0.003371073 -0.005369148 15 1 -0.004184425 -0.002757835 0.003088528 16 1 0.001331685 0.000847813 -0.001319791 17 16 -0.002424905 -0.026003338 -0.007413669 18 8 0.030904443 0.020818531 -0.026639456 19 8 0.001103314 0.035151268 -0.000830535 ------------------------------------------------------------------- Cartesian Forces: Max 0.105782059 RMS 0.024038731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059884490 RMS 0.011342385 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.94D-02 DEPred=-7.60D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.35D+00 DXNew= 2.4000D+00 4.0623D+00 Trust test= 1.18D+00 RLast= 1.35D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00885 0.01268 0.01683 0.01962 0.02354 Eigenvalues --- 0.02470 0.02835 0.02838 0.02856 0.02898 Eigenvalues --- 0.03151 0.03850 0.05536 0.06041 0.06270 Eigenvalues --- 0.08266 0.08874 0.09587 0.12174 0.12404 Eigenvalues --- 0.15497 0.15739 0.15978 0.16000 0.16002 Eigenvalues --- 0.16004 0.16013 0.16220 0.18183 0.21649 Eigenvalues --- 0.24616 0.25917 0.32539 0.34801 0.34874 Eigenvalues --- 0.34963 0.35358 0.35957 0.36005 0.36023 Eigenvalues --- 0.36061 0.36460 0.37817 0.44548 0.48259 Eigenvalues --- 0.50479 0.56456 0.60498 0.85427 1.10447 Eigenvalues --- 1.41457 RFO step: Lambda=-5.38308966D-02 EMin= 8.85375258D-03 Quartic linear search produced a step of 0.36377. Iteration 1 RMS(Cart)= 0.08988198 RMS(Int)= 0.05281383 Iteration 2 RMS(Cart)= 0.04641257 RMS(Int)= 0.02766321 Iteration 3 RMS(Cart)= 0.03796522 RMS(Int)= 0.00621475 Iteration 4 RMS(Cart)= 0.01020758 RMS(Int)= 0.00212851 Iteration 5 RMS(Cart)= 0.00002404 RMS(Int)= 0.00212848 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00212848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80398 -0.00025 -0.01308 0.01627 0.00083 2.80481 R2 2.91009 -0.01384 0.01582 -0.01539 -0.00152 2.90857 R3 2.11105 -0.00356 -0.00130 -0.00298 -0.00429 2.10676 R4 2.79785 -0.02109 -0.01160 -0.02170 -0.03307 2.76479 R5 3.77183 -0.05988 -0.35603 -0.42270 -0.77728 2.99455 R6 2.45429 0.01870 -0.00067 0.02546 0.02479 2.47908 R7 2.75137 -0.00070 -0.01536 0.02672 0.01467 2.76604 R8 2.43610 0.03315 -0.00597 0.04872 0.04276 2.47886 R9 2.83002 -0.01883 0.01669 -0.01666 0.00042 2.83043 R10 2.17150 -0.01660 0.00943 -0.02501 -0.01558 2.15592 R11 3.75033 -0.02728 0.03942 -0.01890 0.02076 3.77109 R12 2.53694 -0.00641 0.02675 -0.04799 -0.02294 2.51400 R13 2.05379 -0.00487 -0.00116 -0.01073 -0.01188 2.04191 R14 2.06447 -0.00653 0.00217 -0.01495 -0.01278 2.05169 R15 2.05328 -0.00108 0.00087 -0.00229 -0.00141 2.05187 R16 2.05761 -0.00117 0.00218 -0.00222 -0.00004 2.05758 R17 2.05507 -0.00154 0.00141 -0.00324 -0.00183 2.05324 R18 2.04941 0.00012 0.00147 0.00004 0.00151 2.05092 R19 2.82326 -0.04425 -0.00171 -0.02762 -0.02933 2.79394 R20 3.08245 0.00961 0.06304 0.00094 0.06411 3.14656 A1 1.84104 -0.00235 -0.01363 0.00098 -0.01487 1.82617 A2 2.10131 0.00497 0.07924 0.00324 0.08533 2.18664 A3 1.82220 -0.00675 0.00966 -0.02979 -0.01816 1.80404 A4 1.92577 0.00137 -0.03483 0.00560 -0.03001 1.89577 A5 2.03370 0.00462 0.01832 0.01584 0.03279 2.06649 A6 1.74753 -0.00147 -0.05014 0.00412 -0.04670 1.70082 A7 1.70412 0.01460 0.02660 0.08343 0.10726 1.81138 A8 2.39528 -0.00988 0.03919 -0.04267 -0.00211 2.39316 A9 2.07833 -0.00190 -0.05493 -0.01183 -0.06950 2.00882 A10 1.83381 0.00487 0.08102 0.05273 0.13892 1.97273 A11 1.90888 0.01234 -0.12845 0.02118 -0.10989 1.79899 A12 2.53925 -0.01722 0.04750 -0.07325 -0.02834 2.51090 A13 1.95012 0.00029 -0.05860 -0.00366 -0.05937 1.89075 A14 1.93979 0.00451 0.09867 0.02763 0.12599 2.06578 A15 1.87423 0.00125 -0.00521 -0.00125 -0.01131 1.86292 A16 2.03017 -0.00108 -0.02154 -0.02295 -0.04282 1.98735 A17 1.95027 -0.01409 0.03570 -0.05571 -0.02019 1.93008 A18 1.69946 0.00975 -0.04758 0.06238 0.01419 1.71365 A19 1.94489 0.00708 -0.01708 0.01726 0.00051 1.94540 A20 2.09344 -0.00251 -0.01531 0.00438 -0.01225 2.08118 A21 2.24077 -0.00386 0.03230 -0.01528 0.01565 2.25642 A22 2.04845 -0.00169 -0.02556 -0.01001 -0.03727 2.01118 A23 2.00860 0.00383 -0.01415 0.02345 0.01009 2.01869 A24 2.22260 -0.00243 0.03864 -0.01490 0.02352 2.24613 A25 2.17131 -0.00036 -0.00041 -0.00104 -0.00154 2.16977 A26 2.16355 0.00054 0.00217 0.00324 0.00532 2.16887 A27 1.94441 0.00003 -0.00242 0.00017 -0.00234 1.94207 A28 2.16776 -0.00031 0.00183 0.00007 0.00166 2.16942 A29 2.15349 -0.00002 -0.00006 -0.00087 -0.00117 2.15232 A30 1.96178 0.00038 -0.00163 0.00136 -0.00051 1.96127 A31 2.01810 -0.01696 0.06730 -0.00977 0.05509 2.07319 A32 1.52377 0.01192 -0.03363 0.03492 0.00019 1.52396 A33 2.03262 -0.00918 -0.02915 -0.02440 -0.04860 1.98402 A34 2.15043 -0.01813 0.01180 -0.05395 -0.04685 2.10358 D1 1.17544 -0.00638 0.01413 -0.03992 -0.02753 1.14791 D2 -2.48720 0.00250 0.01534 0.03804 0.05640 -2.43081 D3 -2.91744 -0.00287 0.01302 -0.02880 -0.01722 -2.93466 D4 -0.29689 0.00601 0.01423 0.04916 0.06670 -0.23019 D5 -0.97718 -0.00715 -0.00526 -0.04366 -0.04891 -1.02610 D6 1.64336 0.00173 -0.00405 0.03430 0.03501 1.67837 D7 -1.10286 0.01150 0.03062 0.05650 0.08857 -1.01429 D8 1.95521 0.00797 0.01382 0.03861 0.05482 2.01002 D9 2.88520 0.00595 -0.03718 0.04773 0.01205 2.89725 D10 -0.33991 0.00242 -0.05398 0.02985 -0.02170 -0.36162 D11 0.90883 0.00401 0.04350 0.02875 0.07313 0.98196 D12 -2.31629 0.00048 0.02670 0.01087 0.03938 -2.27691 D13 1.71394 -0.01162 -0.05915 -0.08956 -0.15087 1.56307 D14 -0.30826 -0.00657 -0.05792 -0.07889 -0.13690 -0.44517 D15 -2.38397 -0.00947 0.01220 -0.09606 -0.08400 -2.46797 D16 -0.30610 0.00113 -0.00001 0.03236 0.03123 -0.27486 D17 2.87475 0.00187 -0.00384 0.02435 0.01906 2.89381 D18 -3.05062 -0.00132 -0.03656 -0.00801 -0.04210 -3.09272 D19 0.13023 -0.00058 -0.04040 -0.01602 -0.05427 0.07595 D20 -0.05484 0.00251 0.00105 0.03431 0.03888 -0.01596 D21 3.10748 -0.00128 -0.00560 -0.00183 -0.00391 3.10357 D22 2.48688 0.01514 0.03165 0.13937 0.16750 2.65438 D23 -0.63398 0.01136 0.02500 0.10322 0.12471 -0.50927 D24 -0.83458 0.00713 0.00129 0.02103 0.01615 -0.81843 D25 -3.13410 0.00441 -0.01133 0.03176 0.01973 -3.11437 D26 1.30984 -0.00942 0.00323 -0.05162 -0.04947 1.26037 D27 2.24162 0.00782 -0.00164 0.04185 0.03680 2.27842 D28 -0.05790 0.00510 -0.01426 0.05259 0.04038 -0.01752 D29 -1.89714 -0.00873 0.00030 -0.03080 -0.02883 -1.92597 D30 -0.01795 0.00161 0.00678 0.01976 0.02663 0.00868 D31 -3.05644 -0.00118 0.01694 -0.01132 0.00571 -3.05073 D32 -3.09261 0.00111 0.00407 -0.00201 0.00197 -3.09064 D33 0.15209 -0.00168 0.01423 -0.03309 -0.01896 0.13313 D34 1.18981 -0.01235 -0.03146 -0.09351 -0.12611 1.06371 D35 -2.04082 -0.00476 -0.03072 -0.02516 -0.05592 -2.09674 D36 -2.84053 -0.00655 0.03724 -0.07816 -0.04139 -2.88192 D37 0.21202 0.00103 0.03797 -0.00981 0.02880 0.24082 D38 -0.91068 -0.00436 -0.01113 -0.05061 -0.06151 -0.97220 D39 2.14187 0.00323 -0.01040 0.01774 0.00867 2.15054 D40 1.15705 0.00421 0.01703 0.04443 0.05845 1.21550 D41 -0.90550 0.01183 0.04861 0.05581 0.10246 -0.80304 D42 -2.98181 -0.00347 -0.03598 0.00390 -0.03281 -3.01462 D43 1.23883 0.00415 -0.00440 0.01527 0.01119 1.25002 D44 -0.84896 -0.00501 -0.07042 -0.01053 -0.08200 -0.93096 D45 -2.91151 0.00261 -0.03884 0.00085 -0.03799 -2.94950 D46 -0.18017 0.00617 -0.01619 0.05824 0.04459 -0.13558 D47 3.05662 0.00985 0.00432 0.07650 0.08494 3.14156 D48 3.05989 -0.00238 -0.01385 -0.01883 -0.03262 3.02727 D49 0.01349 0.00130 0.00666 -0.00057 0.00773 0.02122 D50 -0.55625 -0.00211 0.04505 0.03822 0.07804 -0.47821 D51 -2.60533 0.01264 -0.00647 0.03559 0.02601 -2.57932 Item Value Threshold Converged? Maximum Force 0.059884 0.000450 NO RMS Force 0.011342 0.000300 NO Maximum Displacement 0.782745 0.001800 NO RMS Displacement 0.172895 0.001200 NO Predicted change in Energy=-5.994399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430902 2.178711 0.179815 2 6 0 0.711843 1.617594 -0.991113 3 6 0 0.753467 0.052670 -0.745358 4 6 0 1.738963 -0.342738 0.262086 5 6 0 3.025866 0.363650 -0.035069 6 6 0 2.879825 1.684831 0.019541 7 1 0 1.451672 3.255661 0.467288 8 1 0 1.864201 -1.453351 0.491054 9 1 0 3.913160 -0.218788 -0.237614 10 1 0 3.624228 2.457441 -0.146892 11 6 0 -0.134933 -0.404890 -1.595113 12 1 0 -0.709216 0.217379 -2.274778 13 6 0 -0.197841 2.022731 -1.845132 14 1 0 -0.663898 3.003993 -1.823702 15 1 0 -0.554920 1.413729 -2.669442 16 1 0 -0.443181 -1.447277 -1.657941 17 16 0 1.015173 0.232110 2.030701 18 8 0 -0.164368 -0.470283 2.579566 19 8 0 0.652220 1.693177 1.319316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484240 0.000000 3 C 2.415556 1.584650 0.000000 4 C 2.541530 2.543302 1.463726 0.000000 5 C 2.425805 2.800196 2.401044 1.497800 0.000000 6 C 1.539150 2.392924 2.787547 2.339109 1.330350 7 H 1.114851 2.314637 3.495304 3.615677 3.330792 8 H 3.671034 3.599368 2.242888 1.140864 2.219856 9 H 3.476184 3.766761 3.211721 2.234322 1.080532 10 H 2.234973 3.146432 3.792407 3.400366 2.180482 11 C 3.503883 2.274266 1.311754 2.639041 3.607636 12 H 3.801572 2.372300 2.122662 3.569732 4.357582 13 C 2.603372 1.311873 2.448598 3.713088 4.052304 14 H 3.013861 2.123198 3.447035 4.617885 4.876984 15 H 3.556255 2.112590 2.695637 4.115936 4.567780 16 H 4.476306 3.342480 2.124762 3.109383 4.236444 17 S 2.718063 3.338103 2.794135 1.995575 2.885757 18 O 3.914187 4.228088 3.488700 3.001608 4.208249 19 O 1.463062 2.312434 2.639014 2.538444 3.039112 6 7 8 9 10 6 C 0.000000 7 H 2.169701 0.000000 8 H 3.331967 4.727106 0.000000 9 H 2.181210 4.315971 2.500667 0.000000 10 H 1.085708 2.394654 4.335777 2.693309 0.000000 11 C 4.007843 4.491151 3.073744 4.273698 4.941819 12 H 4.505389 4.628122 4.130816 5.070171 5.322077 13 C 3.614306 3.096497 4.668290 4.950642 4.204902 14 H 4.206626 3.128515 5.622925 5.818200 4.636640 15 H 4.370537 4.154299 4.905205 5.342531 4.991780 16 H 4.864814 5.497698 3.153131 4.743862 5.837286 17 S 3.103560 3.431712 2.435598 3.707680 4.062164 18 O 4.523865 4.577768 3.073011 4.962458 5.509864 19 O 2.579090 1.951007 3.472111 4.088199 3.400985 11 12 13 14 15 11 C 0.000000 12 H 1.085801 0.000000 13 C 2.441272 1.924940 0.000000 14 H 3.457244 2.823249 1.086528 0.000000 15 H 2.153589 1.269181 1.085299 1.804464 0.000000 16 H 1.088823 1.795088 3.483703 4.459819 3.036605 17 S 3.856817 4.637982 4.438447 5.035775 5.094385 18 O 4.175295 4.932991 5.078799 5.631065 5.590538 19 O 3.676328 4.116916 3.293166 3.650885 4.176777 16 17 18 19 16 H 0.000000 17 S 4.307344 0.000000 18 O 4.357605 1.478488 0.000000 19 O 4.463901 1.665089 2.633554 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562589 -1.057725 -0.929582 2 6 0 -1.545060 -0.056736 -0.444049 3 6 0 -0.796840 0.654282 0.758337 4 6 0 0.369987 -0.093606 1.229157 5 6 0 -0.023786 -1.529961 1.388006 6 6 0 -0.419151 -2.056992 0.232258 7 1 0 -0.643677 -1.629715 -1.883073 8 1 0 0.961017 0.323292 2.111455 9 1 0 0.057743 -1.995275 2.359801 10 1 0 -0.761205 -3.067086 0.028608 11 6 0 -1.526740 1.723151 0.971560 12 1 0 -2.422292 1.974613 0.411456 13 6 0 -2.563908 0.607276 -0.936034 14 1 0 -2.908146 0.527440 -1.963491 15 1 0 -3.171753 1.287794 -0.348417 16 1 0 -1.271981 2.507722 1.682251 17 16 0 1.778360 0.097034 -0.171721 18 8 0 2.417284 1.416405 -0.363983 19 8 0 0.597097 -0.243838 -1.294640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5192977 0.9853347 0.8740159 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9135361021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992914 -0.105839 0.032969 -0.042824 Ang= -13.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.594719237866E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013554067 0.018563279 0.012127523 2 6 0.001310529 -0.038896529 0.038102881 3 6 0.012100005 0.053476387 -0.019554709 4 6 -0.007191251 -0.048275087 0.024044842 5 6 -0.010189441 -0.010158324 0.017408018 6 6 -0.007550858 0.018001394 0.002266675 7 1 -0.007034685 0.001934483 -0.010557605 8 1 -0.001956254 0.014291082 -0.014879022 9 1 0.000426248 0.001891105 0.001407687 10 1 -0.000410413 -0.004302212 0.001370489 11 6 -0.014122416 -0.085022449 0.007269916 12 1 -0.009898114 -0.024016746 -0.005548977 13 6 -0.002411154 0.067164390 -0.010256319 14 1 0.006821579 0.001923185 -0.004095351 15 1 -0.006400578 0.013587604 -0.009316122 16 1 0.002623123 0.001286290 -0.001068061 17 16 0.002507484 -0.011955339 -0.014391680 18 8 0.022948642 0.011791927 -0.023395446 19 8 0.004873488 0.018715559 0.009065263 ------------------------------------------------------------------- Cartesian Forces: Max 0.085022449 RMS 0.021655523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157509351 RMS 0.028332641 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.79D-02 DEPred=-5.99D-02 R= 4.65D-01 Trust test= 4.65D-01 RLast= 9.55D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01067 0.01493 0.01942 0.02009 0.02355 Eigenvalues --- 0.02749 0.02835 0.02844 0.02853 0.03052 Eigenvalues --- 0.03483 0.04920 0.05333 0.05697 0.06507 Eigenvalues --- 0.08280 0.08477 0.09285 0.11807 0.12463 Eigenvalues --- 0.14321 0.15511 0.15965 0.15999 0.16003 Eigenvalues --- 0.16015 0.16156 0.17828 0.18372 0.22020 Eigenvalues --- 0.23217 0.31620 0.33843 0.34804 0.34877 Eigenvalues --- 0.34962 0.35626 0.35994 0.36008 0.36055 Eigenvalues --- 0.36141 0.37760 0.44403 0.47177 0.49735 Eigenvalues --- 0.53272 0.56658 0.64887 0.88216 1.09959 Eigenvalues --- 1.31456 RFO step: Lambda=-1.16886461D-01 EMin= 1.06672889D-02 Quartic linear search produced a step of -0.25815. Iteration 1 RMS(Cart)= 0.15190704 RMS(Int)= 0.01265041 Iteration 2 RMS(Cart)= 0.03114375 RMS(Int)= 0.00216534 Iteration 3 RMS(Cart)= 0.00084224 RMS(Int)= 0.00212202 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00212202 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00212202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80481 0.01735 -0.00021 0.02343 0.02355 2.82836 R2 2.90857 -0.00680 0.00039 -0.05124 -0.05255 2.85602 R3 2.10676 -0.00098 0.00111 -0.01214 -0.01104 2.09573 R4 2.76479 -0.01218 0.00854 -0.05545 -0.04590 2.71889 R5 2.99455 0.07910 0.20065 -0.27881 -0.07887 2.91569 R6 2.47908 0.04232 -0.00640 0.07174 0.06534 2.54442 R7 2.76604 0.01105 -0.00379 0.02966 0.02606 2.79210 R8 2.47886 0.05165 -0.01104 0.10847 0.09744 2.57629 R9 2.83043 -0.01734 -0.00011 -0.04864 -0.04641 2.78402 R10 2.15592 -0.01711 0.00402 -0.05580 -0.05178 2.10414 R11 3.77109 -0.02695 -0.00536 -0.07719 -0.08356 3.68753 R12 2.51400 0.00647 0.00592 0.00956 0.01602 2.53002 R13 2.04191 -0.00093 0.00307 -0.01578 -0.01272 2.02919 R14 2.05169 -0.00355 0.00330 -0.02278 -0.01948 2.03221 R15 2.05187 -0.00506 0.00037 -0.00889 -0.00852 2.04334 R16 2.05758 -0.00191 0.00001 -0.00544 -0.00543 2.05215 R17 2.05324 -0.00127 0.00047 -0.00663 -0.00616 2.04708 R18 2.05092 0.00156 -0.00039 0.00141 0.00102 2.05194 R19 2.79394 -0.03260 0.00757 -0.07394 -0.06637 2.72756 R20 3.14656 0.00463 -0.01655 -0.02097 -0.03798 3.10858 A1 1.82617 0.00330 0.00384 0.01021 0.01499 1.84116 A2 2.18664 -0.00923 -0.02203 0.01703 -0.00562 2.18102 A3 1.80404 0.00624 0.00469 -0.01382 -0.00967 1.79437 A4 1.89577 -0.00063 0.00775 -0.00873 0.00028 1.89605 A5 2.06649 -0.00448 -0.00847 0.00898 -0.00041 2.06608 A6 1.70082 0.00386 0.01206 -0.01324 -0.00217 1.69866 A7 1.81138 -0.00200 -0.02769 0.08552 0.05812 1.86950 A8 2.39316 -0.09091 0.00055 -0.16053 -0.16355 2.22961 A9 2.00882 0.09221 0.01794 0.10251 0.12536 2.13418 A10 1.97273 -0.02187 -0.03586 0.02667 -0.01095 1.96179 A11 1.79899 0.15751 0.02837 0.21813 0.24752 2.04651 A12 2.51090 -0.13567 0.00732 -0.24428 -0.23623 2.27467 A13 1.89075 0.02110 0.01533 0.01482 0.02688 1.91763 A14 2.06578 -0.01385 -0.03252 0.05091 0.01816 2.08394 A15 1.86292 -0.00041 0.00292 -0.02119 -0.01703 1.84589 A16 1.98735 -0.00075 0.01105 -0.03876 -0.02645 1.96089 A17 1.93008 -0.02137 0.00521 -0.10754 -0.10115 1.82893 A18 1.71365 0.01126 -0.00366 0.09138 0.08700 1.80065 A19 1.94540 0.00382 -0.00013 0.03959 0.04063 1.98603 A20 2.08118 -0.00011 0.00316 -0.01561 -0.01316 2.06802 A21 2.25642 -0.00369 -0.00404 -0.02279 -0.02756 2.22886 A22 2.01118 0.00880 0.00962 -0.01369 -0.00658 2.00460 A23 2.01869 -0.00095 -0.00260 0.02656 0.02521 2.04390 A24 2.24613 -0.00774 -0.00607 -0.01452 -0.01918 2.22694 A25 2.16977 0.03611 0.00040 0.05300 0.05335 2.22312 A26 2.16887 -0.01851 -0.00137 -0.02533 -0.02676 2.14211 A27 1.94207 -0.01742 0.00061 -0.02597 -0.02542 1.91665 A28 2.16942 -0.01264 -0.00043 -0.02037 -0.02118 2.14823 A29 2.15232 0.02321 0.00030 0.03550 0.03542 2.18774 A30 1.96127 -0.01077 0.00013 -0.01630 -0.01656 1.94471 A31 2.07319 -0.02184 -0.01422 -0.06313 -0.07712 1.99607 A32 1.52396 0.02550 -0.00005 0.09591 0.09632 1.62028 A33 1.98402 -0.00801 0.01254 -0.04726 -0.03177 1.95225 A34 2.10358 -0.02247 0.01209 -0.09386 -0.07942 2.02416 D1 1.14791 -0.00567 0.00711 -0.04988 -0.04354 1.10436 D2 -2.43081 0.02449 -0.01456 0.08141 0.06063 -2.37018 D3 -2.93466 -0.01082 0.00445 -0.03767 -0.03183 -2.96650 D4 -0.23019 0.01933 -0.01722 0.09361 0.07234 -0.15785 D5 -1.02610 -0.00513 0.01263 -0.05820 -0.04539 -1.07149 D6 1.67837 0.02503 -0.00904 0.07309 0.05878 1.73716 D7 -1.01429 -0.00250 -0.02286 0.05409 0.03137 -0.98292 D8 2.01002 -0.00217 -0.01415 0.03955 0.02552 2.03554 D9 2.89725 0.00727 -0.00311 0.03093 0.02694 2.92419 D10 -0.36162 0.00760 0.00560 0.01640 0.02109 -0.34053 D11 0.98196 0.00530 -0.01888 0.04878 0.02970 1.01166 D12 -2.27691 0.00563 -0.01016 0.03425 0.02385 -2.25306 D13 1.56307 0.00229 0.03895 -0.08836 -0.04877 1.51430 D14 -0.44517 -0.00394 0.03534 -0.09593 -0.06041 -0.50558 D15 -2.46797 -0.00392 0.02168 -0.08025 -0.05915 -2.52712 D16 -0.27486 -0.00638 -0.00806 0.02911 0.02421 -0.25065 D17 2.89381 -0.00291 -0.00492 0.02174 0.01698 2.91079 D18 -3.09272 0.01930 0.01087 0.00895 0.01113 -3.08160 D19 0.07595 0.02277 0.01401 0.00158 0.00389 0.07984 D20 -0.01596 0.00141 -0.01004 0.03554 0.02716 0.01121 D21 3.10357 -0.01033 0.00101 -0.03596 -0.03326 3.07031 D22 2.65438 0.01204 -0.04324 0.16492 0.11999 2.77437 D23 -0.50927 0.00030 -0.03219 0.09343 0.05957 -0.44970 D24 -0.81843 0.00960 -0.00417 0.04205 0.03768 -0.78075 D25 -3.11437 0.00204 -0.00509 0.03682 0.03156 -3.08281 D26 1.26037 -0.00466 0.01277 -0.08845 -0.07613 1.18423 D27 2.27842 0.01382 -0.00950 0.07147 0.05928 2.33770 D28 -0.01752 0.00627 -0.01042 0.06624 0.05316 0.03564 D29 -1.92597 -0.00044 0.00744 -0.05903 -0.05453 -1.98050 D30 0.00868 0.00082 -0.00687 0.02089 0.01323 0.02191 D31 -3.05073 -0.00153 -0.00147 -0.00610 -0.00836 -3.05909 D32 -3.09064 -0.00123 -0.00051 -0.00524 -0.00497 -3.09561 D33 0.13313 -0.00358 0.00489 -0.03223 -0.02656 0.10657 D34 1.06371 0.00126 0.03255 -0.10059 -0.06823 0.99547 D35 -2.09674 0.00209 0.01444 -0.04091 -0.02579 -2.12253 D36 -2.88192 0.00080 0.01068 -0.04946 -0.04120 -2.92312 D37 0.24082 0.00162 -0.00743 0.01023 0.00125 0.24207 D38 -0.97220 0.00133 0.01588 -0.02360 -0.00828 -0.98048 D39 2.15054 0.00216 -0.00224 0.03608 0.03417 2.18471 D40 1.21550 -0.00881 -0.01509 0.04095 0.02491 1.24041 D41 -0.80304 -0.00986 -0.02645 0.05287 0.02639 -0.77665 D42 -3.01462 0.00471 0.00847 -0.01130 -0.00195 -3.01657 D43 1.25002 0.00366 -0.00289 0.00062 -0.00047 1.24955 D44 -0.93096 0.00157 0.02117 -0.04891 -0.03038 -0.96134 D45 -2.94950 0.00053 0.00981 -0.03699 -0.02890 -2.97840 D46 -0.13558 0.00532 -0.01151 0.06184 0.05010 -0.08547 D47 3.14156 0.00415 -0.02193 0.07534 0.05298 -3.08865 D48 3.02727 0.00432 0.00842 -0.00565 0.00264 3.02991 D49 0.02122 0.00316 -0.00200 0.00784 0.00551 0.02674 D50 -0.47821 -0.00300 -0.02015 0.02448 0.00414 -0.47407 D51 -2.57932 0.01061 -0.00671 0.05806 0.05089 -2.52842 Item Value Threshold Converged? Maximum Force 0.157509 0.000450 NO RMS Force 0.028333 0.000300 NO Maximum Displacement 0.947773 0.001800 NO RMS Displacement 0.174505 0.001200 NO Predicted change in Energy=-8.509136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431487 2.196687 0.184226 2 6 0 0.687447 1.609343 -0.974026 3 6 0 0.709728 0.076679 -0.797858 4 6 0 1.700483 -0.360220 0.207416 5 6 0 2.970219 0.358851 0.004578 6 6 0 2.849630 1.691428 0.051054 7 1 0 1.462131 3.275695 0.438607 8 1 0 1.854057 -1.448401 0.386526 9 1 0 3.859290 -0.214024 -0.180949 10 1 0 3.618204 2.425798 -0.111669 11 6 0 -0.136173 -0.653885 -1.578469 12 1 0 -0.818657 -0.284160 -2.331270 13 6 0 -0.187735 2.226707 -1.790020 14 1 0 -0.450604 3.273033 -1.692195 15 1 0 -0.659626 1.778809 -2.659363 16 1 0 -0.248074 -1.729218 -1.476373 17 16 0 1.032518 0.283021 1.924348 18 8 0 -0.135769 -0.413362 2.407525 19 8 0 0.654607 1.763571 1.315128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496702 0.000000 3 C 2.445375 1.542916 0.000000 4 C 2.571123 2.510224 1.477515 0.000000 5 C 2.403667 2.780728 2.415232 1.473240 0.000000 6 C 1.511341 2.394278 2.811983 2.356746 1.338830 7 H 1.109011 2.317843 3.511219 3.651047 3.312203 8 H 3.675072 3.544274 2.244576 1.113464 2.158207 9 H 3.440800 3.743558 3.222549 2.198328 1.073802 10 H 2.218507 3.162214 3.801111 3.397259 2.169255 11 C 3.700056 2.483123 1.363315 2.578552 3.630612 12 H 4.188732 2.774133 2.194885 3.577259 4.497247 13 C 2.553512 1.346450 2.532280 3.774561 4.084378 14 H 2.867358 2.139811 3.516089 4.629927 4.803491 15 H 3.554346 2.164182 2.870118 4.285322 4.721085 16 H 4.581621 3.503362 2.153842 2.916535 4.112258 17 S 2.617121 3.206053 2.749032 1.951357 2.728728 18 O 3.769842 4.025407 3.351042 2.866204 4.002203 19 O 1.438774 2.294578 2.704320 2.613689 3.008794 6 7 8 9 10 6 C 0.000000 7 H 2.141320 0.000000 8 H 3.310926 4.740612 0.000000 9 H 2.168867 4.278826 2.422122 0.000000 10 H 1.075399 2.381969 4.286003 2.651713 0.000000 11 C 4.131690 4.697315 2.907486 4.255616 5.072602 12 H 4.799453 5.054383 3.985633 5.148979 5.652985 13 C 3.591888 2.964660 4.734203 4.992462 4.164333 14 H 4.053632 2.863369 5.650175 5.746182 4.446466 15 H 4.434961 4.042269 5.100090 5.525805 5.020873 16 H 4.861032 5.625043 2.822802 4.565565 5.837353 17 S 2.965593 3.368694 2.457162 3.559490 3.927166 18 O 4.346919 4.476501 3.019130 4.764496 5.338490 19 O 2.534011 1.925333 3.552146 4.052051 3.355175 11 12 13 14 15 11 C 0.000000 12 H 1.081291 0.000000 13 C 2.888810 2.644895 0.000000 14 H 3.941127 3.632837 1.083267 0.000000 15 H 2.712993 2.094941 1.085842 1.792152 0.000000 16 H 1.085950 1.773304 3.968798 5.010999 3.724929 17 S 3.809641 4.675343 4.366173 4.921301 5.109906 18 O 3.993244 4.789489 4.959037 5.522348 5.545574 19 O 3.852574 4.433951 3.250535 3.541745 4.186170 16 17 18 19 16 H 0.000000 17 S 4.153785 0.000000 18 O 4.102287 1.443364 0.000000 19 O 4.561456 1.644991 2.560676 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537060 -1.265403 -0.639349 2 6 0 -1.509270 -0.160857 -0.365666 3 6 0 -0.814696 0.828068 0.593596 4 6 0 0.400528 0.255946 1.209191 5 6 0 0.131285 -1.118933 1.664881 6 6 0 -0.300341 -1.934615 0.694919 7 1 0 -0.668203 -2.050700 -1.411370 8 1 0 0.962011 0.850240 1.965070 9 1 0 0.273050 -1.351248 2.703623 10 1 0 -0.603468 -2.962168 0.788360 11 6 0 -1.399934 2.047459 0.764505 12 1 0 -2.316796 2.404157 0.315816 13 6 0 -2.595506 0.178301 -1.085381 14 1 0 -2.899518 -0.349172 -1.981381 15 1 0 -3.311399 0.949299 -0.816849 16 1 0 -0.949375 2.836955 1.358627 17 16 0 1.687134 0.056028 -0.244244 18 8 0 2.222495 1.300960 -0.741067 19 8 0 0.561196 -0.576410 -1.263204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4578437 1.0233429 0.9166242 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3411236288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992625 0.119091 -0.019487 -0.011535 Ang= 13.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.976582738872E-04 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005689398 0.022699493 0.000994328 2 6 -0.037669501 -0.022834948 -0.005818521 3 6 -0.026448695 0.010889238 -0.048736783 4 6 -0.012886640 -0.025145854 0.021738657 5 6 0.004418083 0.003908653 0.004280036 6 6 0.001990764 0.000141665 0.001891857 7 1 -0.007001580 0.007602114 -0.012659598 8 1 -0.005732619 0.002044042 -0.009843856 9 1 0.005834812 -0.000236220 0.001172435 10 1 0.003398932 0.000075979 0.001763936 11 6 0.022012437 -0.000062420 0.027952251 12 1 0.004192261 0.004642735 0.003912599 13 6 0.020040297 0.002270535 0.004991899 14 1 0.004652637 0.000263782 -0.001335088 15 1 -0.001099782 -0.003013612 0.006839932 16 1 0.003401656 0.002343891 0.000512874 17 16 0.018036250 -0.016948474 -0.003316323 18 8 -0.004935945 -0.005116889 -0.005637724 19 8 0.002107236 0.016476291 0.011297088 ------------------------------------------------------------------- Cartesian Forces: Max 0.048736783 RMS 0.013545512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040619413 RMS 0.007638551 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.96D-02 DEPred=-8.51D-02 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 4.0363D+00 1.7751D+00 Trust test= 7.00D-01 RLast= 5.92D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00983 0.01446 0.01945 0.01999 0.02369 Eigenvalues --- 0.02801 0.02835 0.02844 0.02851 0.03004 Eigenvalues --- 0.03520 0.05187 0.05304 0.05644 0.06808 Eigenvalues --- 0.08360 0.08803 0.09261 0.11745 0.12649 Eigenvalues --- 0.13988 0.15366 0.15908 0.16000 0.16002 Eigenvalues --- 0.16018 0.16183 0.18080 0.18776 0.22497 Eigenvalues --- 0.23773 0.31948 0.33384 0.34790 0.34877 Eigenvalues --- 0.34959 0.35468 0.35994 0.36012 0.36056 Eigenvalues --- 0.36137 0.37865 0.44421 0.46629 0.48859 Eigenvalues --- 0.51837 0.56654 0.78040 0.87517 1.09274 Eigenvalues --- 1.31121 RFO step: Lambda=-2.05217015D-01 EMin= 9.82596178D-03 Quartic linear search produced a step of 1.39695. Iteration 1 RMS(Cart)= 0.16320971 RMS(Int)= 0.04775413 Iteration 2 RMS(Cart)= 0.07950099 RMS(Int)= 0.01710217 Iteration 3 RMS(Cart)= 0.02093834 RMS(Int)= 0.01343728 Iteration 4 RMS(Cart)= 0.00024461 RMS(Int)= 0.01343708 Iteration 5 RMS(Cart)= 0.00000398 RMS(Int)= 0.01343708 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.01343708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82836 0.01583 0.03290 0.04519 0.08276 2.91112 R2 2.85602 0.00790 -0.07341 -0.00258 -0.08611 2.76991 R3 2.09573 0.00430 -0.01542 0.00880 -0.00661 2.08912 R4 2.71889 0.00817 -0.06412 0.00369 -0.05309 2.66580 R5 2.91569 -0.00570 -0.11017 -0.42029 -0.53445 2.38123 R6 2.54442 -0.02192 0.09128 -0.06531 0.02597 2.57039 R7 2.79210 0.00918 0.03640 0.02991 0.06121 2.85331 R8 2.57629 -0.04062 0.13611 -0.10328 0.03283 2.60912 R9 2.78402 0.01210 -0.06483 0.02498 -0.02386 2.76016 R10 2.10414 -0.00437 -0.07233 -0.03402 -0.10635 1.99779 R11 3.68753 -0.01184 -0.11673 -0.05938 -0.18564 3.50189 R12 2.53002 0.00655 0.02239 0.00725 0.03825 2.56827 R13 2.02919 0.00475 -0.01776 0.00722 -0.01054 2.01865 R14 2.03221 0.00221 -0.02722 -0.00350 -0.03071 2.00150 R15 2.04334 -0.00378 -0.01191 -0.01183 -0.02374 2.01960 R16 2.05215 -0.00262 -0.00758 -0.01032 -0.01790 2.03425 R17 2.04708 -0.00099 -0.00861 -0.00612 -0.01473 2.03235 R18 2.05194 -0.00376 0.00143 -0.01436 -0.01293 2.03901 R19 2.72756 0.00458 -0.09272 0.00025 -0.09247 2.63510 R20 3.10858 0.02065 -0.05306 0.02596 -0.03162 3.07696 A1 1.84116 0.00053 0.02094 0.01392 0.02918 1.87035 A2 2.18102 -0.00402 -0.00785 -0.01453 -0.03026 2.15076 A3 1.79437 -0.00200 -0.01350 -0.02668 -0.02363 1.77074 A4 1.89605 0.00443 0.00040 0.03397 0.05023 1.94628 A5 2.06608 -0.00720 -0.00057 -0.04188 -0.05709 2.00900 A6 1.69866 0.00669 -0.00303 0.02266 0.01118 1.70984 A7 1.86950 0.00485 0.08119 0.11076 0.18553 2.05503 A8 2.22961 -0.01179 -0.22847 -0.03991 -0.28378 1.94583 A9 2.13418 0.00837 0.17512 -0.02679 0.14455 2.27873 A10 1.96179 0.00354 -0.01529 0.08350 0.05940 2.02118 A11 2.04651 0.01745 0.34578 -0.01018 0.33851 2.38502 A12 2.27467 -0.02097 -0.33000 -0.07268 -0.39795 1.87673 A13 1.91763 -0.00027 0.03755 -0.02528 -0.01132 1.90631 A14 2.08394 -0.00387 0.02536 0.04727 0.06834 2.15228 A15 1.84589 0.00402 -0.02379 -0.01173 -0.05162 1.79427 A16 1.96089 0.00434 -0.03696 -0.01948 -0.04000 1.92089 A17 1.82893 -0.00692 -0.14131 -0.10972 -0.24110 1.58782 A18 1.80065 0.00220 0.12153 0.10559 0.21671 2.01736 A19 1.98603 0.00190 0.05675 0.04882 0.10476 2.09079 A20 2.06802 0.00193 -0.01839 -0.00621 -0.02969 2.03833 A21 2.22886 -0.00391 -0.03850 -0.04475 -0.08949 2.13936 A22 2.00460 0.00172 -0.00919 -0.01748 -0.04746 1.95715 A23 2.04390 0.00161 0.03522 0.03910 0.08350 2.12740 A24 2.22694 -0.00366 -0.02680 -0.02409 -0.03961 2.18733 A25 2.22312 -0.00679 0.07452 -0.05456 0.01933 2.24245 A26 2.14211 0.00068 -0.03738 0.01410 -0.02391 2.11820 A27 1.91665 0.00616 -0.03551 0.04200 0.00586 1.92252 A28 2.14823 -0.00030 -0.02959 0.00164 -0.03113 2.11710 A29 2.18774 -0.00315 0.04948 -0.02835 0.01796 2.20570 A30 1.94471 0.00350 -0.02313 0.02293 -0.00344 1.94127 A31 1.99607 -0.01056 -0.10773 -0.05587 -0.16183 1.83424 A32 1.62028 0.00474 0.13456 0.07229 0.20509 1.82538 A33 1.95225 -0.00291 -0.04439 -0.03372 -0.05621 1.89604 A34 2.02416 -0.00361 -0.11095 -0.04675 -0.14897 1.87520 D1 1.10436 -0.00635 -0.06083 -0.10278 -0.16895 0.93541 D2 -2.37018 0.00062 0.08469 0.03956 0.08258 -2.28760 D3 -2.96650 -0.00264 -0.04447 -0.04949 -0.08810 -3.05460 D4 -0.15785 0.00433 0.10105 0.09285 0.16343 0.00557 D5 -1.07149 0.00258 -0.06341 -0.04843 -0.10572 -1.17721 D6 1.73716 0.00955 0.08212 0.09391 0.14581 1.88296 D7 -0.98292 0.00730 0.04382 0.08820 0.12616 -0.85676 D8 2.03554 0.00441 0.03565 0.06671 0.09626 2.13181 D9 2.92419 0.00877 0.03763 0.07072 0.10100 3.02519 D10 -0.34053 0.00588 0.02946 0.04922 0.07110 -0.26943 D11 1.01166 0.00121 0.04149 0.04159 0.08599 1.09765 D12 -2.25306 -0.00167 0.03332 0.02009 0.05610 -2.19696 D13 1.51430 -0.00930 -0.06813 -0.14754 -0.20697 1.30733 D14 -0.50558 -0.00486 -0.08439 -0.12450 -0.19957 -0.70515 D15 -2.52712 -0.01172 -0.08263 -0.16356 -0.24323 -2.77035 D16 -0.25065 0.00284 0.03382 0.08319 0.12973 -0.12091 D17 2.91079 0.00236 0.02372 0.05363 0.08166 2.99245 D18 -3.08160 0.00100 0.01554 -0.04446 -0.08113 3.12046 D19 0.07984 0.00052 0.00544 -0.07402 -0.12920 -0.04936 D20 0.01121 0.00060 0.03795 0.04364 0.09636 0.10757 D21 3.07031 0.00141 -0.04646 -0.01763 -0.04878 3.02153 D22 2.77437 0.00710 0.16762 0.22758 0.37989 -3.12892 D23 -0.44970 0.00792 0.08321 0.16631 0.23476 -0.21495 D24 -0.78075 0.00315 0.05264 0.03107 0.08215 -0.69860 D25 -3.08281 0.00069 0.04409 0.04110 0.08741 -2.99539 D26 1.18423 -0.00293 -0.10635 -0.11338 -0.21414 0.97009 D27 2.33770 0.00433 0.08281 0.06685 0.12561 2.46331 D28 0.03564 0.00187 0.07427 0.07688 0.13087 0.16652 D29 -1.98050 -0.00175 -0.07618 -0.07760 -0.17068 -2.15118 D30 0.02191 0.00029 0.01849 0.02349 0.03554 0.05745 D31 -3.05909 -0.00092 -0.01167 -0.01373 -0.03184 -3.09093 D32 -3.09561 -0.00075 -0.00694 -0.01468 -0.01518 -3.11079 D33 0.10657 -0.00197 -0.03710 -0.05189 -0.08255 0.02402 D34 0.99547 -0.00525 -0.09532 -0.14456 -0.24238 0.75310 D35 -2.12253 -0.00153 -0.03602 -0.05452 -0.08729 -2.20981 D36 -2.92312 -0.00698 -0.05756 -0.11935 -0.19325 -3.11637 D37 0.24207 -0.00326 0.00174 -0.02930 -0.03816 0.20390 D38 -0.98048 -0.00625 -0.01157 -0.06430 -0.08029 -1.06077 D39 2.18471 -0.00253 0.04773 0.02575 0.07480 2.25951 D40 1.24041 -0.00007 0.03480 0.05642 0.08339 1.32381 D41 -0.77665 0.00359 0.03686 0.07172 0.10483 -0.67183 D42 -3.01657 -0.00171 -0.00272 -0.02577 -0.02343 -3.04000 D43 1.24955 0.00196 -0.00066 -0.01047 -0.00199 1.24756 D44 -0.96134 0.00125 -0.04244 -0.04714 -0.10887 -1.07021 D45 -2.97840 0.00492 -0.04038 -0.03184 -0.08744 -3.06584 D46 -0.08547 0.00117 0.06999 0.07439 0.14063 0.05516 D47 -3.08865 0.00391 0.07401 0.09322 0.16151 -2.92714 D48 3.02991 -0.00285 0.00368 -0.02483 -0.02257 3.00734 D49 0.02674 -0.00011 0.00770 -0.00601 -0.00169 0.02504 D50 -0.47407 -0.00007 0.00578 0.05119 0.04959 -0.42448 D51 -2.52842 0.01017 0.07109 0.08756 0.15228 -2.37614 Item Value Threshold Converged? Maximum Force 0.040619 0.000450 NO RMS Force 0.007639 0.000300 NO Maximum Displacement 0.880356 0.001800 NO RMS Displacement 0.207140 0.001200 NO Predicted change in Energy=-2.410419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403553 2.218678 0.171408 2 6 0 0.572433 1.470629 -0.888211 3 6 0 0.595318 0.210879 -0.869659 4 6 0 1.571468 -0.414602 0.097666 5 6 0 2.816235 0.349475 0.086262 6 6 0 2.774756 1.707912 0.085303 7 1 0 1.386983 3.317768 0.289242 8 1 0 1.781974 -1.450334 0.121906 9 1 0 3.715958 -0.198602 -0.090407 10 1 0 3.598415 2.345623 -0.106279 11 6 0 -0.077291 -0.814974 -1.503321 12 1 0 -0.821536 -0.750025 -2.267560 13 6 0 -0.161060 2.330889 -1.644559 14 1 0 -0.051834 3.396047 -1.543818 15 1 0 -0.744306 2.078731 -2.516614 16 1 0 0.115959 -1.845747 -1.260498 17 16 0 1.085243 0.341382 1.718197 18 8 0 -0.082757 -0.322042 2.092481 19 8 0 0.713650 1.884662 1.355673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540497 0.000000 3 C 2.401734 1.260095 0.000000 4 C 2.639659 2.350345 1.509905 0.000000 5 C 2.344534 2.690954 2.421873 1.460612 0.000000 6 C 1.465774 2.419558 2.811230 2.439901 1.359070 7 H 1.105513 2.337051 3.409186 3.741834 3.300716 8 H 3.688808 3.318939 2.269578 1.057186 2.076121 9 H 3.355444 3.647543 3.242422 2.163530 1.068223 10 H 2.215997 3.245551 3.762776 3.430590 2.152553 11 C 3.768377 2.454482 1.380689 2.332780 3.500744 12 H 4.439909 2.962610 2.210189 3.381312 4.470208 13 C 2.399655 1.360191 2.380550 3.684389 3.973163 14 H 2.538967 2.127620 3.319427 4.455404 4.490499 15 H 3.443595 2.180662 2.827706 4.291151 4.737377 16 H 4.497533 3.368281 2.147614 2.451794 3.731522 17 S 2.453186 2.886440 2.637055 1.853118 2.378994 18 O 3.514953 3.539416 3.085136 2.593128 3.588872 19 O 1.410680 2.286128 2.787052 2.757725 2.896389 6 7 8 9 10 6 C 0.000000 7 H 2.135215 0.000000 8 H 3.310811 4.787361 0.000000 9 H 2.133431 4.234751 2.313483 0.000000 10 H 1.059148 2.447843 4.214358 2.546988 0.000000 11 C 4.125876 4.736765 2.549885 4.094506 5.044990 12 H 4.950832 5.287886 3.602534 5.062896 5.812929 13 C 3.464035 2.666449 4.603632 4.883132 4.062041 14 H 3.673343 2.331615 5.442876 5.406493 4.061309 15 H 4.392184 3.735027 5.079191 5.564771 4.973950 16 H 4.637766 5.538870 2.200682 4.128219 5.570216 17 S 2.718124 3.315394 2.498765 3.237791 3.696178 18 O 4.039165 4.319725 2.938270 4.382974 5.049951 19 O 2.427600 1.909044 3.712910 3.930011 3.266751 11 12 13 14 15 11 C 0.000000 12 H 1.068729 0.000000 13 C 3.150146 3.211913 0.000000 14 H 4.211293 4.278570 1.075473 0.000000 15 H 3.137706 2.840749 1.078999 1.777968 0.000000 16 H 1.076476 1.758885 4.203395 5.252126 4.209443 17 S 3.614806 4.551180 4.101163 4.611363 4.929427 18 O 3.629435 4.442851 4.583627 5.200751 5.238808 19 O 4.010919 4.735630 3.156838 3.358169 4.142210 16 17 18 19 16 H 0.000000 17 S 3.820428 0.000000 18 O 3.688310 1.394433 0.000000 19 O 4.595382 1.628256 2.459002 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487176 -1.409551 -0.237819 2 6 0 -1.367690 -0.145546 -0.248645 3 6 0 -0.901416 0.898727 0.280431 4 6 0 0.411029 0.736632 1.009147 5 6 0 0.400370 -0.525596 1.744031 6 6 0 -0.088726 -1.647227 1.152592 7 1 0 -0.771245 -2.350111 -0.744581 8 1 0 0.844037 1.497565 1.601707 9 1 0 0.627540 -0.477553 2.786713 10 1 0 -0.309929 -2.555432 1.650615 11 6 0 -1.261861 2.228923 0.363878 12 1 0 -2.141505 2.704516 -0.013240 13 6 0 -2.518406 -0.345879 -0.945668 14 1 0 -2.778851 -1.317213 -1.326878 15 1 0 -3.349496 0.338325 -1.019099 16 1 0 -0.635349 2.949012 0.861628 17 16 0 1.514382 0.007929 -0.289178 18 8 0 1.836485 1.071950 -1.130934 19 8 0 0.559508 -1.029308 -1.103779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4702335 1.1720065 1.0149145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 358.8459677931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988689 0.144382 -0.033791 -0.022481 Ang= 17.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.650071769469E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010710298 0.036701854 -0.006356580 2 6 -0.034713334 0.272405971 -0.034087160 3 6 -0.014021076 -0.298171939 -0.018829151 4 6 0.017675622 0.030679115 0.016040379 5 6 0.042376890 0.021572755 -0.027560857 6 6 0.016505673 -0.035220258 -0.001827326 7 1 -0.005298273 0.009104861 -0.015764952 8 1 -0.010302811 -0.024275401 -0.002475923 9 1 0.012452963 -0.004845692 0.003827698 10 1 0.008769636 0.007231156 0.003711799 11 6 0.005698815 0.026989131 0.002428870 12 1 -0.002614228 0.008309631 -0.000764055 13 6 0.013472923 -0.005595306 -0.012340653 14 1 -0.004308836 0.004261406 0.002376450 15 1 -0.004391750 -0.005382119 0.005037914 16 1 0.000584823 -0.002814851 0.000495458 17 16 0.032002853 -0.030129620 0.045837459 18 8 -0.059437966 -0.033484334 0.025630270 19 8 -0.003741626 0.022663642 0.014620359 ------------------------------------------------------------------- Cartesian Forces: Max 0.298171939 RMS 0.057184723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.230299461 RMS 0.028839086 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 6.51D-02 DEPred=-2.41D-02 R=-2.70D+00 Trust test=-2.70D+00 RLast= 1.39D+00 DXMaxT set to 1.20D+00 ITU= -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71276. Iteration 1 RMS(Cart)= 0.13659800 RMS(Int)= 0.02300667 Iteration 2 RMS(Cart)= 0.02620292 RMS(Int)= 0.00217290 Iteration 3 RMS(Cart)= 0.00099395 RMS(Int)= 0.00207553 Iteration 4 RMS(Cart)= 0.00000664 RMS(Int)= 0.00207553 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00207553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91112 0.00460 -0.05899 0.00000 -0.05999 2.85112 R2 2.76991 0.04886 0.06137 0.00000 0.06304 2.83295 R3 2.08912 0.00745 0.00471 0.00000 0.00471 2.09383 R4 2.66580 0.04659 0.03784 0.00000 0.03677 2.70256 R5 2.38123 0.23030 0.38094 0.00000 0.38185 2.76308 R6 2.57039 -0.00408 -0.01851 0.00000 -0.01851 2.55188 R7 2.85331 0.02446 -0.04363 0.00000 -0.04288 2.81043 R8 2.60912 -0.02691 -0.02340 0.00000 -0.02340 2.58572 R9 2.76016 0.05218 0.01701 0.00000 0.01427 2.77443 R10 1.99779 0.02167 0.07580 0.00000 0.07580 2.07359 R11 3.50189 0.04698 0.13232 0.00000 0.13378 3.63566 R12 2.56827 0.01325 -0.02726 0.00000 -0.02844 2.53983 R13 2.01865 0.01234 0.00751 0.00000 0.00751 2.02616 R14 2.00150 0.01050 0.02189 0.00000 0.02189 2.02339 R15 2.01960 0.00287 0.01692 0.00000 0.01692 2.03652 R16 2.03425 0.00291 0.01276 0.00000 0.01276 2.04701 R17 2.03235 0.00401 0.01050 0.00000 0.01050 2.04285 R18 2.03901 -0.00044 0.00922 0.00000 0.00922 2.04823 R19 2.63510 0.07260 0.06591 0.00000 0.06591 2.70100 R20 3.07696 0.06462 0.02254 0.00000 0.02310 3.10006 A1 1.87035 0.00821 -0.02080 0.00000 -0.02026 1.85009 A2 2.15076 -0.02226 0.02157 0.00000 0.02306 2.17383 A3 1.77074 0.01046 0.01684 0.00000 0.01425 1.78499 A4 1.94628 0.01009 -0.03580 0.00000 -0.03831 1.90797 A5 2.00900 -0.02439 0.04069 0.00000 0.04326 2.05225 A6 1.70984 0.01377 -0.00797 0.00000 -0.00669 1.70315 A7 2.05503 -0.03335 -0.13224 0.00000 -0.13151 1.92352 A8 1.94583 0.03105 0.20227 0.00000 0.20717 2.15300 A9 2.27873 0.00237 -0.10303 0.00000 -0.10362 2.17510 A10 2.02118 -0.01586 -0.04233 0.00000 -0.04045 1.98073 A11 2.38502 -0.02466 -0.24127 0.00000 -0.24216 2.14286 A12 1.87673 0.04050 0.28364 0.00000 0.28284 2.15957 A13 1.90631 0.00560 0.00807 0.00000 0.01177 1.91808 A14 2.15228 -0.01978 -0.04871 0.00000 -0.04783 2.10445 A15 1.79427 0.01556 0.03679 0.00000 0.03994 1.83421 A16 1.92089 0.00850 0.02851 0.00000 0.02561 1.94651 A17 1.58782 0.00482 0.17185 0.00000 0.17080 1.75863 A18 2.01736 -0.00730 -0.15446 0.00000 -0.15292 1.86444 A19 2.09079 0.00187 -0.07467 0.00000 -0.07456 2.01623 A20 2.03833 0.00285 0.02116 0.00000 0.02217 2.06050 A21 2.13936 -0.00279 0.06379 0.00000 0.06487 2.20423 A22 1.95715 0.02157 0.03382 0.00000 0.03738 1.99453 A23 2.12740 -0.01238 -0.05951 0.00000 -0.06112 2.06628 A24 2.18733 -0.00788 0.02823 0.00000 0.02637 2.21370 A25 2.24245 -0.01095 -0.01378 0.00000 -0.01367 2.22878 A26 2.11820 0.00555 0.01704 0.00000 0.01715 2.13535 A27 1.92252 0.00540 -0.00418 0.00000 -0.00407 1.91845 A28 2.11710 0.00610 0.02219 0.00000 0.02272 2.13982 A29 2.20570 -0.00681 -0.01280 0.00000 -0.01227 2.19343 A30 1.94127 0.00230 0.00245 0.00000 0.00299 1.94426 A31 1.83424 0.01372 0.11534 0.00000 0.11532 1.94956 A32 1.82538 -0.00766 -0.14618 0.00000 -0.14609 1.67929 A33 1.89604 0.01171 0.04006 0.00000 0.03646 1.93251 A34 1.87520 0.02242 0.10618 0.00000 0.10535 1.98055 D1 0.93541 -0.00733 0.12042 0.00000 0.12220 1.05761 D2 -2.28760 -0.00627 -0.05886 0.00000 -0.05307 -2.34067 D3 -3.05460 -0.00428 0.06280 0.00000 0.06264 -2.99196 D4 0.00557 -0.00321 -0.11648 0.00000 -0.11264 -0.10706 D5 -1.17721 0.01168 0.07535 0.00000 0.07519 -1.10202 D6 1.88296 0.01275 -0.10392 0.00000 -0.10008 1.78288 D7 -0.85676 -0.01845 -0.08992 0.00000 -0.08926 -0.94602 D8 2.13181 -0.01008 -0.06861 0.00000 -0.06772 2.06409 D9 3.02519 -0.00395 -0.07199 0.00000 -0.07094 2.95425 D10 -0.26943 0.00442 -0.05068 0.00000 -0.04940 -0.31882 D11 1.09765 -0.01324 -0.06129 0.00000 -0.06210 1.03555 D12 -2.19696 -0.00487 -0.03998 0.00000 -0.04056 -2.23752 D13 1.30733 0.01583 0.14752 0.00000 0.14576 1.45309 D14 -0.70515 0.01050 0.14224 0.00000 0.14078 -0.56437 D15 -2.77035 0.00028 0.17336 0.00000 0.17278 -2.59757 D16 -0.12091 0.00274 -0.09247 0.00000 -0.09525 -0.21617 D17 2.99245 0.00250 -0.05820 0.00000 -0.05914 2.93331 D18 3.12046 0.00042 0.05783 0.00000 0.06561 -3.09712 D19 -0.04936 0.00017 0.09209 0.00000 0.10171 0.05235 D20 0.10757 -0.00364 -0.06868 0.00000 -0.07028 0.03729 D21 3.02153 0.00613 0.03477 0.00000 0.03312 3.05465 D22 -3.12892 -0.00426 -0.27077 0.00000 -0.26913 2.88514 D23 -0.21495 0.00551 -0.16732 0.00000 -0.16573 -0.38067 D24 -0.69860 -0.00428 -0.05855 0.00000 -0.05817 -0.75677 D25 -2.99539 -0.00371 -0.06230 0.00000 -0.06250 -3.05789 D26 0.97009 0.00825 0.15263 0.00000 0.15208 1.12218 D27 2.46331 -0.00331 -0.08953 0.00000 -0.08645 2.37686 D28 0.16652 -0.00274 -0.09328 0.00000 -0.09078 0.07573 D29 -2.15118 0.00921 0.12165 0.00000 0.12380 -2.02739 D30 0.05745 -0.00089 -0.02533 0.00000 -0.02493 0.03252 D31 -3.09093 0.00024 0.02269 0.00000 0.02310 -3.06783 D32 -3.11079 -0.00167 0.01082 0.00000 0.01042 -3.10037 D33 0.02402 -0.00054 0.05884 0.00000 0.05844 0.08246 D34 0.75310 0.01902 0.17276 0.00000 0.17333 0.92642 D35 -2.20981 0.00768 0.06221 0.00000 0.06169 -2.14813 D36 -3.11637 0.00421 0.13774 0.00000 0.14045 -2.97592 D37 0.20390 -0.00713 0.02720 0.00000 0.02881 0.23271 D38 -1.06077 0.00012 0.05723 0.00000 0.05811 -1.00266 D39 2.25951 -0.01121 -0.05332 0.00000 -0.05353 2.20598 D40 1.32381 -0.01086 -0.05944 0.00000 -0.05825 1.26555 D41 -0.67183 -0.02631 -0.07472 0.00000 -0.07400 -0.74583 D42 -3.04000 -0.00232 0.01670 0.00000 0.01570 -3.02430 D43 1.24756 -0.01778 0.00142 0.00000 -0.00005 1.24750 D44 -1.07021 0.00822 0.07760 0.00000 0.08088 -0.98933 D45 -3.06584 -0.00724 0.06232 0.00000 0.06512 -3.00071 D46 0.05516 -0.00838 -0.10023 0.00000 -0.09965 -0.04449 D47 -2.92714 -0.01676 -0.11512 0.00000 -0.11433 -3.04147 D48 3.00734 0.00427 0.01609 0.00000 0.01635 3.02369 D49 0.02504 -0.00411 0.00121 0.00000 0.00167 0.02671 D50 -0.42448 0.01132 -0.03535 0.00000 -0.03409 -0.45857 D51 -2.37614 -0.00553 -0.10854 0.00000 -0.10761 -2.48374 Item Value Threshold Converged? Maximum Force 0.230299 0.000450 NO RMS Force 0.028839 0.000300 NO Maximum Displacement 0.620359 0.001800 NO RMS Displacement 0.148242 0.001200 NO Predicted change in Energy=-2.746940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426747 2.205863 0.184367 2 6 0 0.657419 1.572030 -0.948203 3 6 0 0.681016 0.115519 -0.821988 4 6 0 1.666817 -0.376985 0.176733 5 6 0 2.931258 0.355331 0.033867 6 6 0 2.831305 1.695228 0.066598 7 1 0 1.448613 3.292793 0.398337 8 1 0 1.837353 -1.452843 0.309053 9 1 0 3.823920 -0.210254 -0.147458 10 1 0 3.617240 2.401943 -0.104647 11 6 0 -0.124066 -0.705432 -1.563704 12 1 0 -0.831538 -0.421745 -2.325547 13 6 0 -0.183999 2.259147 -1.750361 14 1 0 -0.338988 3.324796 -1.655531 15 1 0 -0.695734 1.860854 -2.618853 16 1 0 -0.149266 -1.778499 -1.417840 17 16 0 1.048146 0.300870 1.867645 18 8 0 -0.122629 -0.385663 2.315844 19 8 0 0.669548 1.803399 1.328902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508750 0.000000 3 C 2.436884 1.462159 0.000000 4 C 2.593991 2.466378 1.487214 0.000000 5 C 2.389700 2.759558 2.419418 1.468165 0.000000 6 C 1.499133 2.402245 2.812261 2.379544 1.344019 7 H 1.108006 2.323829 3.489049 3.682932 3.310552 8 H 3.683785 3.481780 2.253027 1.097298 2.131161 9 H 3.419674 3.720815 3.230939 2.187691 1.072200 10 H 2.218161 3.187614 3.789950 3.406724 2.162956 11 C 3.733150 2.485235 1.368306 2.518781 3.607278 12 H 4.278299 2.844153 2.199355 3.536267 4.508804 13 C 2.518038 1.350397 2.491037 3.753451 4.063596 14 H 2.784790 2.136663 3.469100 4.591690 4.729301 15 H 3.532987 2.169220 2.858384 4.290089 4.739050 16 H 4.574497 3.478123 2.152141 2.793754 4.018745 17 S 2.570168 3.114084 2.720895 1.923909 2.629033 18 O 3.695912 3.885233 3.277655 2.788905 3.883647 19 O 1.430136 2.288861 2.734118 2.660097 2.981501 6 7 8 9 10 6 C 0.000000 7 H 2.138715 0.000000 8 H 3.310148 4.762368 0.000000 9 H 2.159159 4.267472 2.387232 0.000000 10 H 1.070731 2.397822 4.265973 2.620711 0.000000 11 C 4.141892 4.723211 2.813007 4.223452 5.077598 12 H 4.860078 5.139691 3.889378 5.144132 5.718150 13 C 3.565306 2.889767 4.701693 4.972993 4.144657 14 H 3.958785 2.723034 5.605523 5.665745 4.348406 15 H 4.436112 3.968892 5.096053 5.551987 5.021529 16 H 4.811875 5.618693 2.652332 4.456397 5.778161 17 S 2.892691 3.357208 2.475393 3.467969 3.860660 18 O 4.256165 4.435839 3.001269 4.655521 5.255107 19 O 2.505655 1.921246 3.606519 4.022997 3.331998 11 12 13 14 15 11 C 0.000000 12 H 1.077682 0.000000 13 C 2.971053 2.817326 0.000000 14 H 4.036999 3.837720 1.081028 0.000000 15 H 2.833014 2.305370 1.083876 1.788402 0.000000 16 H 1.083229 1.769239 4.051464 5.112349 3.871169 17 S 3.763095 4.651693 4.294531 4.845724 5.059974 18 O 3.892704 4.695355 4.851062 5.439314 5.452203 19 O 3.910400 4.534261 3.227709 3.498376 4.177567 16 17 18 19 16 H 0.000000 17 S 4.068413 0.000000 18 O 3.985110 1.429309 0.000000 19 O 4.587488 1.640480 2.528556 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513267 -1.331726 -0.513990 2 6 0 -1.466461 -0.177537 -0.325329 3 6 0 -0.846341 0.860489 0.496779 4 6 0 0.403524 0.416140 1.169236 5 6 0 0.220523 -0.930556 1.724599 6 6 0 -0.224543 -1.858052 0.859698 7 1 0 -0.684460 -2.181797 -1.203737 8 1 0 0.922042 1.076127 1.876074 9 1 0 0.388107 -1.070232 2.774370 10 1 0 -0.500889 -2.867301 1.086663 11 6 0 -1.379145 2.113268 0.634346 12 1 0 -2.293955 2.490844 0.207780 13 6 0 -2.578189 -0.003007 -1.071768 14 1 0 -2.880428 -0.702182 -1.838860 15 1 0 -3.326828 0.766044 -0.920480 16 1 0 -0.880071 2.897469 1.190529 17 16 0 1.638566 0.050600 -0.259917 18 8 0 2.103414 1.252999 -0.877232 19 8 0 0.564439 -0.722083 -1.229654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4551023 1.0590740 0.9441993 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.1180528332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998787 0.047398 -0.008808 -0.010045 Ang= 5.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994857 -0.097487 0.024668 0.012157 Ang= -11.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801558008612E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000909716 0.025081421 -0.002783085 2 6 -0.036404317 0.023124145 -0.015450457 3 6 -0.024261236 -0.040295877 -0.037956778 4 6 -0.007554856 -0.007875744 0.020202616 5 6 0.013020272 0.009310348 -0.004454321 6 6 0.005200540 -0.009645870 0.001340413 7 1 -0.006693743 0.007988480 -0.013650362 8 1 -0.007972703 -0.004833250 -0.007149746 9 1 0.007711971 -0.001446569 0.001885162 10 1 0.004787047 0.002286053 0.002505844 11 6 0.020345875 0.010166567 0.022738816 12 1 0.002595270 0.006247928 0.002916975 13 6 0.020133038 -0.001437830 0.001666985 14 1 0.001928879 0.000604778 -0.000015684 15 1 -0.001682419 -0.003735334 0.006481215 16 1 0.002798524 0.001316181 0.000680377 17 16 0.022322141 -0.020521933 0.006269500 18 8 -0.018862213 -0.012958794 0.003024259 19 8 0.001678213 0.016625299 0.011748273 ------------------------------------------------------------------- Cartesian Forces: Max 0.040295877 RMS 0.014097246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040058681 RMS 0.008186064 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00929 0.01401 0.01864 0.01991 0.02380 Eigenvalues --- 0.02747 0.02835 0.02840 0.02894 0.02958 Eigenvalues --- 0.03566 0.05195 0.05392 0.06163 0.07658 Eigenvalues --- 0.08698 0.08904 0.11076 0.12423 0.12775 Eigenvalues --- 0.14299 0.15624 0.15879 0.16000 0.16004 Eigenvalues --- 0.16021 0.16860 0.18445 0.20110 0.20887 Eigenvalues --- 0.24210 0.30060 0.32099 0.34758 0.34916 Eigenvalues --- 0.34959 0.35221 0.35998 0.36011 0.36057 Eigenvalues --- 0.36143 0.37489 0.41764 0.44344 0.48466 Eigenvalues --- 0.51562 0.56633 0.69906 0.86616 1.11194 Eigenvalues --- 1.31575 RFO step: Lambda=-2.46425330D-02 EMin= 9.28844304D-03 Quartic linear search produced a step of -0.02223. Iteration 1 RMS(Cart)= 0.05929286 RMS(Int)= 0.00180212 Iteration 2 RMS(Cart)= 0.00223827 RMS(Int)= 0.00059752 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00059751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85112 0.01390 -0.00051 0.04222 0.04194 2.89306 R2 2.83295 0.01622 0.00051 0.02255 0.02294 2.85589 R3 2.09383 0.00507 0.00004 0.01340 0.01344 2.10727 R4 2.70256 0.01745 0.00036 0.04002 0.04065 2.74321 R5 2.76308 0.02579 0.00339 0.12362 0.12721 2.89029 R6 2.55188 -0.01985 -0.00017 -0.04033 -0.04050 2.51138 R7 2.81043 0.01169 -0.00041 0.01250 0.01208 2.82250 R8 2.58572 -0.04006 -0.00021 -0.07689 -0.07710 2.50862 R9 2.77443 0.02210 0.00021 0.03361 0.03400 2.80842 R10 2.07359 0.00264 0.00068 -0.01124 -0.01056 2.06303 R11 3.63566 -0.00023 0.00115 -0.04387 -0.04317 3.59249 R12 2.53983 0.00550 -0.00022 0.01275 0.01259 2.55241 R13 2.02616 0.00686 0.00007 0.01805 0.01812 2.04428 R14 2.02339 0.00462 0.00020 0.00939 0.00959 2.03298 R15 2.03652 -0.00212 0.00015 -0.00788 -0.00773 2.02880 R16 2.04701 -0.00128 0.00011 -0.00586 -0.00575 2.04126 R17 2.04285 0.00032 0.00009 -0.00074 -0.00065 2.04220 R18 2.04823 -0.00303 0.00008 -0.01002 -0.00994 2.03829 R19 2.70100 0.02262 0.00059 0.01449 0.01508 2.71608 R20 3.10006 0.02978 0.00019 0.01228 0.01230 3.11236 A1 1.85009 0.00180 -0.00020 0.01223 0.01196 1.86204 A2 2.17383 -0.00760 0.00016 -0.08401 -0.08403 2.08980 A3 1.78499 0.00117 0.00021 0.00891 0.00831 1.79329 A4 1.90797 0.00554 -0.00026 0.05824 0.05947 1.96744 A5 2.05225 -0.01095 0.00031 -0.08517 -0.08431 1.96795 A6 1.70315 0.00777 -0.00010 0.07110 0.07309 1.77624 A7 1.92352 -0.00227 -0.00120 0.00993 0.00773 1.93125 A8 2.15300 -0.00247 0.00170 -0.03072 -0.03060 2.12240 A9 2.17510 0.00566 -0.00091 0.04160 0.03996 2.21507 A10 1.98073 0.00227 -0.00042 -0.00920 -0.00977 1.97095 A11 2.14286 0.00462 -0.00214 0.05601 0.05387 2.19673 A12 2.15957 -0.00689 0.00256 -0.04669 -0.04410 2.11546 A13 1.91808 -0.00125 -0.00001 0.01436 0.01414 1.93222 A14 2.10445 -0.00630 -0.00046 -0.07363 -0.07398 2.03047 A15 1.83421 0.00609 0.00026 0.02252 0.02336 1.85757 A16 1.94651 0.00570 0.00032 0.05323 0.05395 2.00046 A17 1.75863 -0.00194 0.00156 -0.03805 -0.03672 1.72191 A18 1.86444 -0.00158 -0.00142 0.02488 0.02402 1.88845 A19 2.01623 0.00002 -0.00067 0.01276 0.01182 2.02805 A20 2.06050 0.00303 0.00017 0.01325 0.01355 2.07405 A21 2.20423 -0.00309 0.00055 -0.02628 -0.02558 2.17866 A22 1.99453 0.00486 0.00022 0.02553 0.02520 2.01973 A23 2.06628 -0.00115 -0.00050 0.00180 0.00162 2.06790 A24 2.21370 -0.00387 0.00029 -0.02650 -0.02598 2.18773 A25 2.22878 -0.00782 -0.00013 -0.04641 -0.04655 2.18223 A26 2.13535 0.00135 0.00015 0.00749 0.00762 2.14298 A27 1.91845 0.00649 -0.00004 0.03929 0.03924 1.95768 A28 2.13982 0.00085 0.00019 0.00446 0.00421 2.14403 A29 2.19343 -0.00400 -0.00013 -0.02201 -0.02258 2.17086 A30 1.94426 0.00343 0.00001 0.02305 0.02261 1.96687 A31 1.94956 -0.00422 0.00103 -0.05248 -0.05059 1.89897 A32 1.67929 -0.00092 -0.00131 0.02665 0.02426 1.70355 A33 1.93251 0.00094 0.00044 -0.00268 -0.00173 1.93077 A34 1.98055 0.00313 0.00097 0.03175 0.03241 2.01296 D1 1.05761 -0.00605 0.00104 -0.06380 -0.06230 0.99531 D2 -2.34067 -0.00149 -0.00066 0.02632 0.02430 -2.31637 D3 -2.99196 -0.00255 0.00057 -0.03803 -0.03618 -3.02814 D4 -0.10706 0.00200 -0.00113 0.05209 0.05042 -0.05664 D5 -1.10202 0.00499 0.00068 0.02293 0.02380 -1.07822 D6 1.78288 0.00954 -0.00102 0.11305 0.11040 1.89328 D7 -0.94602 0.00262 -0.00082 0.02324 0.02249 -0.92354 D8 2.06409 0.00112 -0.00063 0.02743 0.02703 2.09111 D9 2.95425 0.00684 -0.00067 0.07837 0.07730 3.03155 D10 -0.31882 0.00534 -0.00048 0.08256 0.08184 -0.23699 D11 1.03555 -0.00058 -0.00053 -0.00314 -0.00331 1.03225 D12 -2.23752 -0.00209 -0.00035 0.00105 0.00123 -2.23629 D13 1.45309 -0.00521 0.00136 -0.06810 -0.06639 1.38670 D14 -0.56437 -0.00284 0.00131 -0.04739 -0.04673 -0.61110 D15 -2.59757 -0.01006 0.00157 -0.12866 -0.12572 -2.72329 D16 -0.21617 0.00325 -0.00077 0.04221 0.04175 -0.17441 D17 2.93331 0.00255 -0.00050 0.02564 0.02512 2.95843 D18 -3.09712 0.00010 0.00035 -0.03630 -0.03758 -3.13470 D19 0.05235 -0.00060 0.00061 -0.05287 -0.05421 -0.00186 D20 0.03729 -0.00042 -0.00058 -0.00927 -0.00983 0.02746 D21 3.05465 0.00296 0.00035 0.05243 0.05283 3.10748 D22 2.88514 0.00340 -0.00246 0.08699 0.08448 2.96962 D23 -0.38067 0.00678 -0.00153 0.14870 0.14714 -0.23354 D24 -0.75677 0.00065 -0.00053 -0.00257 -0.00323 -0.76000 D25 -3.05789 -0.00035 -0.00055 -0.02598 -0.02623 -3.08412 D26 1.12218 0.00079 0.00138 -0.02958 -0.02834 1.09384 D27 2.37686 0.00142 -0.00087 0.01472 0.01303 2.38989 D28 0.07573 0.00042 -0.00089 -0.00869 -0.00996 0.06577 D29 -2.02739 0.00156 0.00104 -0.01229 -0.01207 -2.03946 D30 0.03252 -0.00020 -0.00024 0.00252 0.00226 0.03479 D31 -3.06783 -0.00074 0.00019 -0.01097 -0.01081 -3.07864 D32 -3.10037 -0.00102 0.00011 -0.01599 -0.01585 -3.11623 D33 0.08246 -0.00157 0.00054 -0.02948 -0.02892 0.05353 D34 0.92642 -0.00068 0.00154 -0.01681 -0.01531 0.91112 D35 -2.14813 0.00013 0.00057 -0.01174 -0.01105 -2.15918 D36 -2.97592 -0.00551 0.00117 -0.05825 -0.05701 -3.03293 D37 0.23271 -0.00471 0.00021 -0.05318 -0.05275 0.17996 D38 -1.00266 -0.00616 0.00049 -0.02939 -0.02899 -1.03165 D39 2.20598 -0.00536 -0.00047 -0.02432 -0.02473 2.18124 D40 1.26555 -0.00178 -0.00056 -0.04021 -0.04042 1.22513 D41 -0.74583 -0.00108 -0.00069 -0.03413 -0.03426 -0.78009 D42 -3.02430 -0.00187 0.00017 -0.03168 -0.03191 -3.05621 D43 1.24750 -0.00117 0.00005 -0.02561 -0.02575 1.22176 D44 -0.98933 0.00302 0.00062 0.01977 0.02017 -0.96916 D45 -3.00071 0.00373 0.00050 0.02584 0.02634 -2.97437 D46 -0.04449 -0.00195 -0.00091 0.01447 0.01384 -0.03065 D47 -3.04147 -0.00062 -0.00105 0.00682 0.00609 -3.03538 D48 3.02369 -0.00254 0.00014 0.01085 0.01116 3.03485 D49 0.02671 -0.00122 0.00000 0.00321 0.00340 0.03011 D50 -0.45857 0.00269 -0.00034 0.04475 0.04565 -0.41292 D51 -2.48374 0.00754 -0.00099 0.09130 0.09101 -2.39274 Item Value Threshold Converged? Maximum Force 0.040059 0.000450 NO RMS Force 0.008186 0.000300 NO Maximum Displacement 0.177376 0.001800 NO RMS Displacement 0.058728 0.001200 NO Predicted change in Energy=-1.489418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418931 2.252716 0.175935 2 6 0 0.607358 1.606344 -0.949827 3 6 0 0.649791 0.081514 -0.838519 4 6 0 1.642443 -0.401032 0.167784 5 6 0 2.918612 0.351369 0.049716 6 6 0 2.821108 1.698313 0.073559 7 1 0 1.401913 3.360271 0.304474 8 1 0 1.758738 -1.483176 0.253046 9 1 0 3.835414 -0.198893 -0.114458 10 1 0 3.633073 2.384151 -0.092857 11 6 0 -0.098932 -0.769832 -1.529097 12 1 0 -0.813483 -0.492587 -2.280866 13 6 0 -0.174206 2.327011 -1.747290 14 1 0 -0.263325 3.400955 -1.666172 15 1 0 -0.740978 1.923489 -2.571521 16 1 0 -0.068101 -1.837828 -1.370232 17 16 0 1.069854 0.269177 1.852128 18 8 0 -0.129073 -0.420993 2.242047 19 8 0 0.724024 1.805380 1.369362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530944 0.000000 3 C 2.516905 1.529475 0.000000 4 C 2.663156 2.519923 1.493605 0.000000 5 C 2.424891 2.813529 2.451394 1.486154 0.000000 6 C 1.511272 2.440587 2.856666 2.409435 1.350679 7 H 1.115119 2.298010 3.552796 3.771463 3.379167 8 H 3.752106 3.509660 2.206702 1.091710 2.179956 9 H 3.454577 3.791711 3.278885 2.220280 1.081789 10 H 2.234267 3.239496 3.841630 3.433334 2.159394 11 C 3.787722 2.545704 1.327507 2.459229 3.585431 12 H 4.307694 2.862859 2.133337 3.469271 4.480224 13 C 2.498480 1.328966 2.558728 3.796043 4.086308 14 H 2.746233 2.119403 3.540830 4.631463 4.729585 15 H 3.510287 2.132717 2.886244 4.311367 4.768128 16 H 4.618923 3.534870 2.117065 2.712165 3.966018 17 S 2.620287 3.138928 2.729698 1.901066 2.583283 18 O 3.716699 3.852335 3.216991 2.727863 3.832916 19 O 1.451645 2.330637 2.802136 2.674984 2.944798 6 7 8 9 10 6 C 0.000000 7 H 2.197621 0.000000 8 H 3.358976 4.856845 0.000000 9 H 2.159528 4.331868 2.469216 0.000000 10 H 1.075805 2.467540 4.311497 2.591047 0.000000 11 C 4.145706 4.761540 2.671298 4.219746 5.092961 12 H 4.853206 5.141641 3.744102 5.137297 5.730171 13 C 3.561272 2.785949 4.717536 5.012323 4.151600 14 H 3.929298 2.580333 5.623778 5.671542 4.323323 15 H 4.442478 3.863634 5.082532 5.611152 5.048594 16 H 4.789191 5.655600 2.469444 4.415938 5.758080 17 S 2.876217 3.472803 2.470297 3.425621 3.850478 18 O 4.230527 4.516200 2.940781 4.617316 5.241599 19 O 2.467454 2.002799 3.623727 3.987428 3.306906 11 12 13 14 15 11 C 0.000000 12 H 1.073594 0.000000 13 C 3.105432 2.939985 0.000000 14 H 4.176276 3.979974 1.080684 0.000000 15 H 2.958521 2.434576 1.078618 1.797419 0.000000 16 H 1.080188 1.787323 4.183218 5.250766 4.005417 17 S 3.725357 4.605310 4.328762 4.895287 5.058116 18 O 3.787364 4.574963 4.844417 5.468042 5.389013 19 O 3.963590 4.579164 3.285185 3.568639 4.206037 16 17 18 19 16 H 0.000000 17 S 4.014725 0.000000 18 O 3.880683 1.437288 0.000000 19 O 4.626641 1.646992 2.538915 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611555 -1.378199 -0.423406 2 6 0 -1.505882 -0.139768 -0.322126 3 6 0 -0.798072 0.975138 0.449420 4 6 0 0.461456 0.517363 1.108877 5 6 0 0.262279 -0.801716 1.763870 6 6 0 -0.261955 -1.777909 0.991498 7 1 0 -0.933915 -2.243635 -1.048381 8 1 0 0.983221 1.255140 1.721477 9 1 0 0.476755 -0.897558 2.819844 10 1 0 -0.552865 -2.754891 1.335350 11 6 0 -1.207711 2.234021 0.547831 12 1 0 -2.111566 2.623330 0.118777 13 6 0 -2.636368 -0.038654 -1.013448 14 1 0 -2.999944 -0.824150 -1.660508 15 1 0 -3.314219 0.798209 -0.953473 16 1 0 -0.638540 2.995962 1.059979 17 16 0 1.630913 -0.029678 -0.286533 18 8 0 2.064031 1.133786 -1.010796 19 8 0 0.533884 -0.886187 -1.167159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4308911 1.0656576 0.9383653 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1608688050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998991 0.038284 -0.014521 0.018432 Ang= 5.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203371784776E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003365633 -0.001950939 -0.001366576 2 6 -0.006608618 -0.020565241 0.010746785 3 6 0.005496400 0.027127731 -0.005046718 4 6 0.004261144 0.009867173 0.014282441 5 6 0.004040628 0.009844591 -0.007636736 6 6 -0.001660692 -0.010561296 -0.002634160 7 1 -0.004180273 -0.003429117 -0.005830713 8 1 -0.001161764 -0.005692727 -0.003924204 9 1 0.001641007 -0.000317519 0.002935667 10 1 0.002222736 0.001425422 0.003382297 11 6 -0.005480239 -0.003205162 -0.003965658 12 1 -0.002299926 0.002485913 -0.001509584 13 6 0.004668367 -0.000450504 -0.006288774 14 1 0.000605358 0.001042912 -0.000958970 15 1 -0.002927244 -0.001974594 0.001322780 16 1 0.000447541 -0.001465039 -0.000728544 17 16 0.012096445 -0.019384451 0.006257219 18 8 -0.014624441 -0.008581117 0.003163006 19 8 0.006829204 0.025783962 -0.002199557 ------------------------------------------------------------------- Cartesian Forces: Max 0.027127731 RMS 0.008240934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023025034 RMS 0.004611497 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.23D-02 DEPred=-1.49D-02 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 2.0182D+00 1.3700D+00 Trust test= 8.27D-01 RLast= 4.57D-01 DXMaxT set to 1.37D+00 ITU= 1 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00905 0.01362 0.01844 0.02008 0.02350 Eigenvalues --- 0.02793 0.02826 0.02838 0.02884 0.02922 Eigenvalues --- 0.03428 0.05317 0.05578 0.06231 0.07808 Eigenvalues --- 0.08438 0.09310 0.11314 0.12058 0.12542 Eigenvalues --- 0.15210 0.15855 0.15974 0.16002 0.16006 Eigenvalues --- 0.16282 0.17641 0.18655 0.19663 0.22090 Eigenvalues --- 0.24613 0.31304 0.33284 0.34669 0.34956 Eigenvalues --- 0.35134 0.35351 0.35995 0.36047 0.36073 Eigenvalues --- 0.36152 0.38855 0.43656 0.45682 0.48974 Eigenvalues --- 0.51656 0.57280 0.66831 0.85947 1.07101 Eigenvalues --- 1.31548 RFO step: Lambda=-1.00292526D-02 EMin= 9.04504088D-03 Quartic linear search produced a step of 0.00978. Iteration 1 RMS(Cart)= 0.03530752 RMS(Int)= 0.00111170 Iteration 2 RMS(Cart)= 0.00128869 RMS(Int)= 0.00046608 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00046608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89306 -0.00110 0.00041 0.00330 0.00385 2.89692 R2 2.85589 0.00242 0.00022 0.02014 0.01991 2.87580 R3 2.10727 -0.00401 0.00013 -0.00697 -0.00684 2.10043 R4 2.74321 -0.00126 0.00040 0.01368 0.01370 2.75691 R5 2.89029 -0.02303 0.00124 -0.09759 -0.09609 2.79420 R6 2.51138 0.00143 -0.00040 -0.00218 -0.00258 2.50880 R7 2.82250 0.00949 0.00012 0.02069 0.02091 2.84341 R8 2.50862 0.00876 -0.00075 -0.00084 -0.00159 2.50703 R9 2.80842 0.00430 0.00033 0.02166 0.02209 2.83051 R10 2.06303 0.00521 -0.00010 0.01953 0.01943 2.08246 R11 3.59249 0.00088 -0.00042 0.00856 0.00864 3.60113 R12 2.55241 -0.00823 0.00012 -0.01589 -0.01622 2.53619 R13 2.04428 0.00111 0.00018 0.00943 0.00961 2.05389 R14 2.03298 0.00206 0.00009 0.01157 0.01166 2.04464 R15 2.02880 0.00323 -0.00008 0.00756 0.00748 2.03628 R16 2.04126 0.00135 -0.00006 0.00396 0.00391 2.04516 R17 2.04220 0.00091 -0.00001 0.00402 0.00402 2.04621 R18 2.03829 0.00127 -0.00010 0.00292 0.00282 2.04112 R19 2.71608 0.01718 0.00015 0.02561 0.02575 2.74184 R20 3.11236 0.02087 0.00012 0.03671 0.03684 3.14921 A1 1.86204 -0.00027 0.00012 0.00717 0.00773 1.86978 A2 2.08980 -0.00280 -0.00082 -0.05166 -0.05250 2.03729 A3 1.79329 0.00188 0.00008 0.03429 0.03422 1.82751 A4 1.96744 0.00190 0.00058 0.01839 0.01860 1.98604 A5 1.96795 -0.00014 -0.00082 -0.02740 -0.02857 1.93938 A6 1.77624 -0.00053 0.00071 0.01838 0.02020 1.79644 A7 1.93125 0.00211 0.00008 0.00032 -0.00085 1.93040 A8 2.12240 0.00412 -0.00030 0.00093 -0.00102 2.12139 A9 2.21507 -0.00578 0.00039 0.01453 0.01337 2.22844 A10 1.97095 0.00294 -0.00010 0.01048 0.01067 1.98163 A11 2.19673 -0.00912 0.00053 -0.00654 -0.00618 2.19056 A12 2.11546 0.00618 -0.00043 -0.00400 -0.00459 2.11088 A13 1.93222 -0.00376 0.00014 -0.00444 -0.00462 1.92760 A14 2.03047 -0.00060 -0.00072 -0.04354 -0.04412 1.98636 A15 1.85757 0.00253 0.00023 0.02044 0.02018 1.87775 A16 2.00046 0.00135 0.00053 0.01550 0.01530 2.01576 A17 1.72191 0.00430 -0.00036 0.03994 0.03942 1.76133 A18 1.88845 -0.00282 0.00023 -0.01332 -0.01324 1.87521 A19 2.02805 -0.00230 0.00012 -0.02848 -0.02819 1.99985 A20 2.07405 0.00183 0.00013 0.01662 0.01646 2.09051 A21 2.17866 0.00042 -0.00025 0.01400 0.01342 2.19208 A22 2.01973 0.00163 0.00025 0.00136 0.00133 2.02106 A23 2.06790 -0.00061 0.00002 -0.00383 -0.00392 2.06397 A24 2.18773 -0.00114 -0.00025 0.00573 0.00553 2.19326 A25 2.18223 -0.00252 -0.00046 -0.00039 -0.00084 2.18138 A26 2.14298 0.00167 0.00007 -0.00030 -0.00023 2.14275 A27 1.95768 0.00086 0.00038 0.00076 0.00114 1.95883 A28 2.14403 0.00120 0.00004 0.00132 0.00120 2.14523 A29 2.17086 -0.00162 -0.00022 0.00077 0.00039 2.17125 A30 1.96687 0.00050 0.00022 -0.00049 -0.00043 1.96645 A31 1.89897 0.00193 -0.00049 0.01051 0.00994 1.90891 A32 1.70355 -0.00761 0.00024 -0.03682 -0.03730 1.66626 A33 1.93077 0.00166 -0.00002 0.00263 0.00263 1.93341 A34 2.01296 0.00044 0.00032 0.02803 0.02669 2.03964 D1 0.99531 -0.00098 -0.00061 -0.00825 -0.00863 0.98668 D2 -2.31637 0.00100 0.00024 0.08512 0.08490 -2.23147 D3 -3.02814 -0.00092 -0.00035 -0.01913 -0.01877 -3.04691 D4 -0.05664 0.00106 0.00049 0.07425 0.07476 0.01812 D5 -1.07822 -0.00158 0.00023 0.00358 0.00402 -1.07420 D6 1.89328 0.00040 0.00108 0.09695 0.09755 1.99083 D7 -0.92354 0.00133 0.00022 0.00287 0.00275 -0.92079 D8 2.09111 0.00030 0.00026 0.02964 0.02961 2.12072 D9 3.03155 0.00380 0.00076 0.05172 0.05215 3.08370 D10 -0.23699 0.00277 0.00080 0.07848 0.07901 -0.15798 D11 1.03225 0.00334 -0.00003 0.03433 0.03351 1.06575 D12 -2.23629 0.00231 0.00001 0.06109 0.06036 -2.17593 D13 1.38670 -0.00277 -0.00065 -0.06439 -0.06614 1.32056 D14 -0.61110 -0.00345 -0.00046 -0.08007 -0.08124 -0.69234 D15 -2.72329 -0.00531 -0.00123 -0.09972 -0.10124 -2.82453 D16 -0.17441 0.00153 0.00041 0.02446 0.02488 -0.14954 D17 2.95843 0.00187 0.00025 0.01649 0.01662 2.97505 D18 -3.13470 -0.00184 -0.00037 -0.07330 -0.07397 3.07451 D19 -0.00186 -0.00150 -0.00053 -0.08128 -0.08223 -0.08409 D20 0.02746 -0.00065 -0.00010 -0.03116 -0.03137 -0.00391 D21 3.10748 0.00116 0.00052 0.00353 0.00394 3.11142 D22 2.96962 0.00272 0.00083 0.07654 0.07747 3.04710 D23 -0.23354 0.00453 0.00144 0.11123 0.11278 -0.12075 D24 -0.76000 -0.00145 -0.00003 -0.03681 -0.03703 -0.79703 D25 -3.08412 0.00102 -0.00026 -0.01250 -0.01330 -3.09742 D26 1.09384 0.00312 -0.00028 0.01696 0.01642 1.11026 D27 2.38989 -0.00169 0.00013 -0.02924 -0.02918 2.36071 D28 0.06577 0.00078 -0.00010 -0.00492 -0.00545 0.06032 D29 -2.03946 0.00288 -0.00012 0.02454 0.02427 -2.01519 D30 0.03479 -0.00079 0.00002 -0.01703 -0.01698 0.01781 D31 -3.07864 -0.00097 -0.00011 -0.02074 -0.02082 -3.09945 D32 -3.11623 -0.00044 -0.00016 -0.02556 -0.02574 3.14122 D33 0.05353 -0.00063 -0.00028 -0.02926 -0.02958 0.02396 D34 0.91112 -0.00120 -0.00015 0.01279 0.01279 0.92391 D35 -2.15918 -0.00060 -0.00011 -0.01910 -0.01937 -2.17855 D36 -3.03293 -0.00454 -0.00056 -0.04046 -0.04129 -3.07422 D37 0.17996 -0.00394 -0.00052 -0.07235 -0.07345 0.10651 D38 -1.03165 -0.00484 -0.00028 -0.02717 -0.02709 -1.05874 D39 2.18124 -0.00424 -0.00024 -0.05905 -0.05925 2.12199 D40 1.22513 -0.00030 -0.00040 -0.05289 -0.05368 1.17145 D41 -0.78009 0.00061 -0.00034 -0.04289 -0.04325 -0.82333 D42 -3.05621 -0.00192 -0.00031 -0.03575 -0.03548 -3.09169 D43 1.22176 -0.00101 -0.00025 -0.02575 -0.02504 1.19672 D44 -0.96916 0.00056 0.00020 -0.00476 -0.00479 -0.97394 D45 -2.97437 0.00147 0.00026 0.00524 0.00565 -2.96872 D46 -0.03065 -0.00144 0.00014 -0.00628 -0.00672 -0.03737 D47 -3.03538 -0.00039 0.00006 -0.03431 -0.03503 -3.07042 D48 3.03485 -0.00202 0.00011 0.02772 0.02760 3.06244 D49 0.03011 -0.00098 0.00003 -0.00032 -0.00072 0.02940 D50 -0.41292 0.00432 0.00045 0.08362 0.08374 -0.32918 D51 -2.39274 0.00522 0.00089 0.08836 0.08917 -2.30357 Item Value Threshold Converged? Maximum Force 0.023025 0.000450 NO RMS Force 0.004611 0.000300 NO Maximum Displacement 0.103121 0.001800 NO RMS Displacement 0.035217 0.001200 NO Predicted change in Energy=-5.810047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403908 2.238627 0.183510 2 6 0 0.573800 1.585399 -0.927457 3 6 0 0.639696 0.111585 -0.828113 4 6 0 1.643330 -0.378462 0.180154 5 6 0 2.937016 0.361988 0.033028 6 6 0 2.821411 1.698816 0.060278 7 1 0 1.351061 3.346120 0.261617 8 1 0 1.727741 -1.476240 0.226482 9 1 0 3.860592 -0.190163 -0.120047 10 1 0 3.627006 2.404899 -0.091840 11 6 0 -0.103537 -0.741441 -1.520925 12 1 0 -0.839954 -0.463095 -2.256677 13 6 0 -0.155112 2.310335 -1.767503 14 1 0 -0.209732 3.390619 -1.717687 15 1 0 -0.734942 1.901309 -2.581836 16 1 0 -0.045040 -1.813576 -1.385357 17 16 0 1.076032 0.223748 1.896827 18 8 0 -0.158117 -0.447812 2.258827 19 8 0 0.778001 1.793694 1.423932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532982 0.000000 3 C 2.476229 1.478628 0.000000 4 C 2.628020 2.495485 1.504669 0.000000 5 C 2.427929 2.829144 2.466160 1.497844 0.000000 6 C 1.521807 2.457690 2.840497 2.391094 1.342094 7 H 1.111501 2.262337 3.486512 3.736919 3.387115 8 H 3.729202 3.469407 2.194812 1.101993 2.208812 9 H 3.467919 3.821980 3.311583 2.245402 1.086874 10 H 2.246247 3.269847 3.837370 3.428710 2.159899 11 C 3.749439 2.495030 1.326664 2.465150 3.588493 12 H 4.276533 2.821676 2.135513 3.480231 4.493219 13 C 2.498427 1.327600 2.519658 3.775896 4.074214 14 H 2.746902 2.120661 3.502132 4.608862 4.705277 15 H 3.512208 2.132973 2.858021 4.299084 4.763433 16 H 4.580518 3.485064 2.117931 2.713111 3.954435 17 S 2.665088 3.175360 2.761932 1.905636 2.637445 18 O 3.736819 3.849942 3.237071 2.751527 3.897410 19 O 1.458894 2.369412 2.814307 2.648402 2.940364 6 7 8 9 10 6 C 0.000000 7 H 2.217223 0.000000 8 H 3.362249 4.837176 0.000000 9 H 2.163482 4.353011 2.514584 0.000000 10 H 1.081977 2.488122 4.332641 2.605706 0.000000 11 C 4.124364 4.690572 2.635704 4.240364 5.085144 12 H 4.842286 5.064827 3.712896 5.170572 5.732856 13 C 3.546044 2.731069 4.675389 5.009239 4.137777 14 H 3.900152 2.521052 5.587477 5.651724 4.282006 15 H 4.435022 3.811052 5.035801 5.617259 5.047799 16 H 4.758498 5.593218 2.419622 4.414798 5.740439 17 S 2.931738 3.535358 2.470777 3.463073 3.901241 18 O 4.280096 4.545369 2.957119 4.677119 5.290628 19 O 2.458471 2.022226 3.609481 3.977678 3.284503 11 12 13 14 15 11 C 0.000000 12 H 1.077552 0.000000 13 C 3.062156 2.898313 0.000000 14 H 4.138104 3.941928 1.082810 0.000000 15 H 2.916904 2.388967 1.080113 1.800178 0.000000 16 H 1.082254 1.793010 4.143042 5.217395 3.963319 17 S 3.742192 4.625403 4.392821 4.974633 5.113928 18 O 3.791533 4.566718 4.880442 5.527104 5.411387 19 O 3.984495 4.610613 3.364948 3.659994 4.283311 16 17 18 19 16 H 0.000000 17 S 4.022465 0.000000 18 O 3.893351 1.450917 0.000000 19 O 4.645632 1.666488 2.568601 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623625 -1.337505 -0.496034 2 6 0 -1.495408 -0.082987 -0.368700 3 6 0 -0.815535 0.942004 0.451973 4 6 0 0.438222 0.443805 1.118248 5 6 0 0.200893 -0.895972 1.744514 6 6 0 -0.317355 -1.815724 0.915845 7 1 0 -0.996330 -2.138972 -1.169959 8 1 0 0.924637 1.190790 1.766168 9 1 0 0.413272 -1.043597 2.800165 10 1 0 -0.616499 -2.817784 1.193448 11 6 0 -1.216488 2.197386 0.604580 12 1 0 -2.100770 2.622055 0.158688 13 6 0 -2.649064 0.029778 -1.015912 14 1 0 -3.036997 -0.744280 -1.666158 15 1 0 -3.311392 0.879522 -0.939098 16 1 0 -0.662918 2.922464 1.186901 17 16 0 1.677181 -0.014241 -0.255296 18 8 0 2.091082 1.189751 -0.951176 19 8 0 0.586699 -0.880633 -1.170388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4400419 1.0511600 0.9233294 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6110697377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 -0.020508 0.008679 0.002898 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262637967555E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000885834 -0.005416551 0.003265012 2 6 0.001541933 0.002526192 0.010704705 3 6 0.006646827 0.002300767 0.004034056 4 6 0.005644714 0.000856862 0.010983971 5 6 -0.004013386 -0.002154490 -0.001988229 6 6 -0.003656888 0.003910967 -0.002875111 7 1 -0.002047688 -0.003131081 -0.001113462 8 1 0.001502786 -0.000383823 -0.003009736 9 1 -0.002307005 0.000722833 0.002422217 10 1 -0.000468437 -0.000409587 0.002956024 11 6 -0.007681983 -0.009382521 -0.006440646 12 1 -0.000756345 0.001775593 -0.000435813 13 6 -0.000773913 0.003865740 -0.006597966 14 1 0.000223855 -0.000089384 -0.000822550 15 1 -0.001481071 -0.001315996 0.000950836 16 1 -0.000220761 -0.000482195 -0.000896503 17 16 0.003250575 -0.013249901 -0.004515927 18 8 -0.002684978 -0.001865974 -0.001700830 19 8 0.008167597 0.021922550 -0.004920046 ------------------------------------------------------------------- Cartesian Forces: Max 0.021922550 RMS 0.005201358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014111452 RMS 0.002879310 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.93D-03 DEPred=-5.81D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.3040D+00 1.2007D+00 Trust test= 1.02D+00 RLast= 4.00D-01 DXMaxT set to 1.37D+00 ITU= 1 1 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00911 0.01286 0.01576 0.01987 0.02162 Eigenvalues --- 0.02665 0.02830 0.02837 0.02871 0.02928 Eigenvalues --- 0.03177 0.05561 0.05743 0.06144 0.08221 Eigenvalues --- 0.09016 0.09322 0.11743 0.12169 0.13411 Eigenvalues --- 0.15225 0.15930 0.16000 0.16004 0.16031 Eigenvalues --- 0.16490 0.18720 0.18963 0.19580 0.24032 Eigenvalues --- 0.24910 0.31952 0.33422 0.34935 0.34990 Eigenvalues --- 0.35041 0.35466 0.36000 0.36043 0.36065 Eigenvalues --- 0.36118 0.38127 0.42742 0.45527 0.48803 Eigenvalues --- 0.50081 0.56756 0.68674 0.85897 1.01941 Eigenvalues --- 1.32051 RFO step: Lambda=-5.25813787D-03 EMin= 9.11083204D-03 Quartic linear search produced a step of 0.19880. Iteration 1 RMS(Cart)= 0.03610802 RMS(Int)= 0.00144996 Iteration 2 RMS(Cart)= 0.00156813 RMS(Int)= 0.00064152 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00064152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89692 -0.00174 0.00077 -0.00390 -0.00286 2.89405 R2 2.87580 -0.00428 0.00396 -0.01104 -0.00718 2.86862 R3 2.10043 -0.00310 -0.00136 -0.01305 -0.01441 2.08602 R4 2.75691 -0.00851 0.00272 -0.02499 -0.02245 2.73446 R5 2.79420 0.00482 -0.01910 0.02270 0.00347 2.79768 R6 2.50880 0.00655 -0.00051 0.01510 0.01458 2.52339 R7 2.84341 0.00279 0.00416 0.00883 0.01259 2.85601 R8 2.50703 0.01411 -0.00032 0.03304 0.03272 2.53975 R9 2.83051 -0.00495 0.00439 -0.00635 -0.00184 2.82867 R10 2.08246 0.00037 0.00386 -0.00333 0.00054 2.08300 R11 3.60113 -0.00720 0.00172 -0.02751 -0.02562 3.57551 R12 2.53619 0.00242 -0.00323 -0.00424 -0.00745 2.52874 R13 2.05389 -0.00267 0.00191 -0.00731 -0.00540 2.04849 R14 2.04464 -0.00103 0.00232 -0.00301 -0.00069 2.04395 R15 2.03628 0.00127 0.00149 0.00525 0.00674 2.04302 R16 2.04516 0.00035 0.00078 0.00123 0.00200 2.04717 R17 2.04621 -0.00014 0.00080 -0.00016 0.00064 2.04685 R18 2.04112 0.00058 0.00056 0.00208 0.00264 2.04375 R19 2.74184 0.00272 0.00512 0.00268 0.00780 2.74964 R20 3.14921 0.01351 0.00732 0.02106 0.02853 3.17774 A1 1.86978 -0.00049 0.00154 0.01061 0.01276 1.88254 A2 2.03729 -0.00030 -0.01044 -0.02329 -0.03413 2.00316 A3 1.82751 0.00107 0.00680 0.01628 0.02342 1.85093 A4 1.98604 0.00111 0.00370 0.01748 0.02129 2.00734 A5 1.93938 0.00011 -0.00568 -0.02025 -0.02708 1.91229 A6 1.79644 -0.00148 0.00402 -0.00301 0.00208 1.79852 A7 1.93040 0.00184 -0.00017 0.01475 0.01287 1.94328 A8 2.12139 0.00237 -0.00020 0.00378 0.00136 2.12275 A9 2.22844 -0.00410 0.00266 -0.01210 -0.01159 2.21685 A10 1.98163 -0.00169 0.00212 -0.00517 -0.00331 1.97832 A11 2.19056 -0.00312 -0.00123 -0.00475 -0.00593 2.18462 A12 2.11088 0.00482 -0.00091 0.00965 0.00876 2.11963 A13 1.92760 -0.00040 -0.00092 -0.00249 -0.00326 1.92434 A14 1.98636 -0.00045 -0.00877 -0.01099 -0.01966 1.96670 A15 1.87775 -0.00036 0.00401 -0.01670 -0.01349 1.86426 A16 2.01576 0.00067 0.00304 -0.00173 0.00077 2.01653 A17 1.76133 -0.00127 0.00784 -0.00532 0.00228 1.76361 A18 1.87521 0.00176 -0.00263 0.03872 0.03652 1.91173 A19 1.99985 0.00185 -0.00560 0.01660 0.01070 2.01056 A20 2.09051 -0.00158 0.00327 -0.00954 -0.00639 2.08412 A21 2.19208 -0.00026 0.00267 -0.00616 -0.00361 2.18847 A22 2.02106 0.00095 0.00026 0.00366 0.00297 2.02403 A23 2.06397 -0.00052 -0.00078 0.00365 0.00238 2.06636 A24 2.19326 -0.00036 0.00110 -0.00180 -0.00118 2.19207 A25 2.18138 -0.00260 -0.00017 -0.01990 -0.02009 2.16130 A26 2.14275 0.00216 -0.00005 0.01522 0.01516 2.15791 A27 1.95883 0.00044 0.00023 0.00487 0.00508 1.96391 A28 2.14523 0.00138 0.00024 0.00964 0.00962 2.15485 A29 2.17125 -0.00171 0.00008 -0.01247 -0.01266 2.15859 A30 1.96645 0.00035 -0.00008 0.00354 0.00320 1.96964 A31 1.90891 -0.00245 0.00198 -0.00260 0.00004 1.90895 A32 1.66626 0.00186 -0.00741 0.03364 0.02419 1.69045 A33 1.93341 0.00109 0.00052 0.00294 0.00384 1.93724 A34 2.03964 -0.00291 0.00531 -0.00856 -0.00652 2.03312 D1 0.98668 -0.00144 -0.00172 -0.04850 -0.05018 0.93650 D2 -2.23147 -0.00024 0.01688 0.03413 0.05152 -2.17995 D3 -3.04691 -0.00059 -0.00373 -0.03361 -0.03714 -3.08405 D4 0.01812 0.00060 0.01486 0.04902 0.06457 0.08269 D5 -1.07420 -0.00186 0.00080 -0.03820 -0.03679 -1.11099 D6 1.99083 -0.00066 0.01939 0.04443 0.06492 2.05574 D7 -0.92079 0.00050 0.00055 0.00251 0.00282 -0.91796 D8 2.12072 0.00119 0.00589 0.05850 0.06447 2.18519 D9 3.08370 0.00045 0.01037 0.01118 0.02123 3.10493 D10 -0.15798 0.00115 0.01571 0.06716 0.08288 -0.07510 D11 1.06575 0.00155 0.00666 0.01746 0.02365 1.08940 D12 -2.17593 0.00224 0.01200 0.07344 0.08529 -2.09064 D13 1.32056 -0.00223 -0.01315 -0.08092 -0.09357 1.22699 D14 -0.69234 -0.00230 -0.01615 -0.09274 -0.10815 -0.80049 D15 -2.82453 -0.00278 -0.02013 -0.10130 -0.12074 -2.94527 D16 -0.14954 0.00015 0.00495 0.05357 0.05889 -0.09065 D17 2.97505 0.00071 0.00330 0.03517 0.03860 3.01365 D18 3.07451 -0.00152 -0.01471 -0.03641 -0.05038 3.02413 D19 -0.08409 -0.00096 -0.01635 -0.05481 -0.07067 -0.15476 D20 -0.00391 -0.00030 -0.00624 -0.01024 -0.01602 -0.01993 D21 3.11142 0.00068 0.00078 0.02584 0.02708 3.13850 D22 3.04710 0.00147 0.01540 0.08894 0.10389 -3.13220 D23 -0.12075 0.00245 0.02242 0.12503 0.14699 0.02624 D24 -0.79703 0.00136 -0.00736 -0.01732 -0.02479 -0.82182 D25 -3.09742 0.00119 -0.00264 -0.00274 -0.00583 -3.10325 D26 1.11026 -0.00049 0.00326 -0.03312 -0.03038 1.07988 D27 2.36071 0.00091 -0.00580 0.00029 -0.00520 2.35551 D28 0.06032 0.00074 -0.00108 0.01487 0.01376 0.07408 D29 -2.01519 -0.00094 0.00483 -0.01551 -0.01079 -2.02597 D30 0.01781 -0.00050 -0.00338 -0.00104 -0.00421 0.01359 D31 -3.09945 -0.00069 -0.00414 -0.01191 -0.01584 -3.11530 D32 3.14122 0.00003 -0.00512 -0.02085 -0.02617 3.11504 D33 0.02396 -0.00015 -0.00588 -0.03172 -0.03780 -0.01385 D34 0.92391 -0.00109 0.00254 -0.02311 -0.02056 0.90334 D35 -2.17855 -0.00132 -0.00385 -0.04658 -0.05062 -2.22917 D36 -3.07422 -0.00151 -0.00821 -0.04279 -0.05082 -3.12504 D37 0.10651 -0.00174 -0.01460 -0.06626 -0.08088 0.02563 D38 -1.05874 0.00009 -0.00539 -0.00068 -0.00524 -1.06398 D39 2.12199 -0.00014 -0.01178 -0.02415 -0.03530 2.08669 D40 1.17145 -0.00024 -0.01067 -0.03969 -0.05060 1.12085 D41 -0.82333 -0.00158 -0.00860 -0.05664 -0.06538 -0.88872 D42 -3.09169 -0.00138 -0.00705 -0.05095 -0.05811 3.13339 D43 1.19672 -0.00273 -0.00498 -0.06791 -0.07290 1.12382 D44 -0.97394 -0.00050 -0.00095 -0.03933 -0.04013 -1.01408 D45 -2.96872 -0.00185 0.00112 -0.05628 -0.05492 -3.02364 D46 -0.03737 0.00038 -0.00134 0.02780 0.02653 -0.01084 D47 -3.07042 -0.00037 -0.00696 -0.03330 -0.04042 -3.11084 D48 3.06244 0.00059 0.00549 0.05282 0.05861 3.12106 D49 0.02940 -0.00015 -0.00014 -0.00829 -0.00834 0.02106 D50 -0.32918 0.00206 0.01665 0.09577 0.11319 -0.21598 D51 -2.30357 0.00362 0.01773 0.08260 0.10087 -2.20270 Item Value Threshold Converged? Maximum Force 0.014111 0.000450 NO RMS Force 0.002879 0.000300 NO Maximum Displacement 0.154525 0.001800 NO RMS Displacement 0.036191 0.001200 NO Predicted change in Energy=-3.231712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412117 2.242763 0.189265 2 6 0 0.543359 1.580146 -0.883856 3 6 0 0.640491 0.104247 -0.820073 4 6 0 1.653534 -0.386345 0.188486 5 6 0 2.938851 0.366380 0.040205 6 6 0 2.822451 1.699442 0.047468 7 1 0 1.337852 3.343386 0.229891 8 1 0 1.744676 -1.484790 0.199609 9 1 0 3.867241 -0.182142 -0.070718 10 1 0 3.634844 2.403028 -0.074475 11 6 0 -0.108230 -0.752470 -1.535428 12 1 0 -0.859796 -0.444246 -2.248846 13 6 0 -0.163821 2.302294 -1.756480 14 1 0 -0.186886 3.385197 -1.755562 15 1 0 -0.785337 1.869603 -2.528592 16 1 0 -0.032466 -1.829896 -1.451866 17 16 0 1.073375 0.217558 1.885151 18 8 0 -0.198866 -0.408684 2.211322 19 8 0 0.859772 1.830878 1.461713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531467 0.000000 3 C 2.487453 1.480466 0.000000 4 C 2.640169 2.499898 1.511333 0.000000 5 C 2.423622 2.839982 2.468046 1.496870 0.000000 6 C 1.518007 2.464925 2.838702 2.395154 1.338154 7 H 1.103874 2.231741 3.475739 3.743296 3.385519 8 H 3.742373 3.465673 2.187239 1.102276 2.208686 9 H 3.460547 3.849031 3.324976 2.238165 1.084015 10 H 2.244050 3.299927 3.847917 3.431522 2.155340 11 C 3.775903 2.508029 1.343979 2.491935 3.608206 12 H 4.280886 2.816061 2.143151 3.501538 4.508501 13 C 2.504605 1.335318 2.520950 3.783445 4.074606 14 H 2.764837 2.133387 3.510602 4.625041 4.701943 15 H 3.514940 2.134098 2.840512 4.291842 4.767386 16 H 4.622410 3.504653 2.143114 2.759925 3.984799 17 S 2.663124 3.131288 2.741982 1.892077 2.627921 18 O 3.703262 3.753194 3.187000 2.742945 3.893550 19 O 1.447016 2.380058 2.869823 2.677170 2.913418 6 7 8 9 10 6 C 0.000000 7 H 2.222580 0.000000 8 H 3.365127 4.845380 0.000000 9 H 2.155438 4.349428 2.505045 0.000000 10 H 1.081613 2.500617 4.331627 2.595598 0.000000 11 C 4.135979 4.688661 2.641952 4.274929 5.109027 12 H 4.840185 5.031893 3.723028 5.211316 5.747751 13 C 3.540547 2.698993 4.670188 5.026298 4.155616 14 H 3.892146 2.503718 5.591995 5.656903 4.289095 15 H 4.436347 3.780106 5.009591 5.647768 5.083821 16 H 4.780667 5.609717 2.450449 4.453130 5.767496 17 S 2.938082 3.546919 2.487907 3.433783 3.895836 18 O 4.272565 4.512826 2.997056 4.668217 5.275218 19 O 2.422699 2.008389 3.656448 3.930071 3.223081 11 12 13 14 15 11 C 0.000000 12 H 1.081119 0.000000 13 C 3.063256 2.875811 0.000000 14 H 4.144265 3.919281 1.083149 0.000000 15 H 2.884461 2.331887 1.081508 1.803536 0.000000 16 H 1.083314 1.799911 4.145484 5.226210 3.925869 17 S 3.746666 4.611406 4.374729 4.987684 5.066083 18 O 3.763580 4.509012 4.805630 5.489066 5.291628 19 O 4.073520 4.679888 3.409801 3.723205 4.316297 16 17 18 19 16 H 0.000000 17 S 4.068247 0.000000 18 O 3.932744 1.455047 0.000000 19 O 4.763013 1.681585 2.588101 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582681 -1.361729 -0.486616 2 6 0 -1.456515 -0.107125 -0.398435 3 6 0 -0.828814 0.927834 0.453992 4 6 0 0.442414 0.461036 1.124967 5 6 0 0.237060 -0.886251 1.744054 6 6 0 -0.275447 -1.815591 0.928997 7 1 0 -0.970631 -2.149541 -1.155483 8 1 0 0.879539 1.226494 1.786789 9 1 0 0.494845 -1.038223 2.785947 10 1 0 -0.516421 -2.832790 1.206708 11 6 0 -1.283687 2.182882 0.609636 12 1 0 -2.174130 2.564286 0.129574 13 6 0 -2.640086 -0.033652 -1.012305 14 1 0 -3.049159 -0.832719 -1.618409 15 1 0 -3.284747 0.833695 -0.970100 16 1 0 -0.790904 2.928150 1.222263 17 16 0 1.667865 0.043084 -0.254722 18 8 0 1.990215 1.252486 -0.996746 19 8 0 0.641323 -0.951626 -1.140439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4191983 1.0637331 0.9271485 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5027379023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.004124 -0.001829 -0.014374 Ang= 1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.296807404691E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003148894 -0.005548765 -0.000466761 2 6 0.002731949 0.003568600 -0.002517632 3 6 -0.007958274 -0.010355308 -0.001785454 4 6 0.000238514 0.003441411 0.001834145 5 6 -0.002565318 -0.006556825 -0.000974289 6 6 -0.001088864 0.008471847 -0.001297449 7 1 0.000190969 0.001680504 -0.000059309 8 1 0.001570714 -0.000005849 -0.000564934 9 1 -0.000836072 -0.000239571 0.000705963 10 1 -0.000320366 -0.000021309 0.001273452 11 6 0.004967049 0.005552643 0.003919664 12 1 0.000758324 0.000729659 0.000891582 13 6 0.000463610 -0.002142260 0.002013748 14 1 0.000037858 -0.001208042 0.000239494 15 1 0.000343089 -0.000421947 0.000155947 16 1 0.000394004 0.002065298 0.000221229 17 16 -0.001097197 -0.011205961 0.000709506 18 8 0.000408869 0.000237097 -0.003028098 19 8 0.004910035 0.011958776 -0.001270804 ------------------------------------------------------------------- Cartesian Forces: Max 0.011958776 RMS 0.003707785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011408839 RMS 0.001959160 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.42D-03 DEPred=-3.23D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 2.3040D+00 1.3221D+00 Trust test= 1.06D+00 RLast= 4.41D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00918 0.01212 0.01450 0.01961 0.02060 Eigenvalues --- 0.02597 0.02831 0.02836 0.02865 0.02929 Eigenvalues --- 0.03157 0.05676 0.05828 0.06204 0.08238 Eigenvalues --- 0.08918 0.09278 0.11611 0.12163 0.13186 Eigenvalues --- 0.15361 0.15993 0.16001 0.16006 0.16088 Eigenvalues --- 0.16496 0.18771 0.19207 0.19604 0.23620 Eigenvalues --- 0.25027 0.31957 0.33390 0.34918 0.34989 Eigenvalues --- 0.35047 0.35419 0.35998 0.36039 0.36062 Eigenvalues --- 0.36213 0.38435 0.42520 0.45354 0.48923 Eigenvalues --- 0.50228 0.57042 0.78698 0.87264 0.99074 Eigenvalues --- 1.29956 RFO step: Lambda=-1.96994195D-03 EMin= 9.17931665D-03 Quartic linear search produced a step of 0.30749. Iteration 1 RMS(Cart)= 0.03186553 RMS(Int)= 0.00111834 Iteration 2 RMS(Cart)= 0.00112671 RMS(Int)= 0.00059806 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00059806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89405 -0.00119 -0.00088 0.00018 -0.00059 2.89347 R2 2.86862 -0.00225 -0.00221 -0.00336 -0.00569 2.86293 R3 2.08602 0.00166 -0.00443 0.00409 -0.00034 2.08568 R4 2.73446 -0.00228 -0.00690 -0.00121 -0.00815 2.72632 R5 2.79768 0.00046 0.00107 -0.00420 -0.00343 2.79424 R6 2.52339 -0.00406 0.00448 -0.00677 -0.00229 2.52110 R7 2.85601 -0.00209 0.00387 -0.00262 0.00089 2.85689 R8 2.53975 -0.01141 0.01006 -0.01972 -0.00966 2.53009 R9 2.82867 -0.00286 -0.00057 0.00079 0.00029 2.82897 R10 2.08300 0.00013 0.00016 0.00428 0.00445 2.08745 R11 3.57551 -0.00373 -0.00788 -0.00568 -0.01334 3.56216 R12 2.52874 0.00641 -0.00229 0.01186 0.00951 2.53825 R13 2.04849 -0.00067 -0.00166 -0.00199 -0.00365 2.04485 R14 2.04395 -0.00040 -0.00021 -0.00046 -0.00067 2.04328 R15 2.04302 -0.00091 0.00207 -0.00144 0.00064 2.04365 R16 2.04717 -0.00201 0.00062 -0.00627 -0.00565 2.04152 R17 2.04685 -0.00121 0.00020 -0.00368 -0.00349 2.04337 R18 2.04375 -0.00014 0.00081 0.00039 0.00120 2.04495 R19 2.74964 -0.00114 0.00240 0.00501 0.00741 2.75705 R20 3.17774 0.00894 0.00877 0.01624 0.02539 3.20312 A1 1.88254 -0.00059 0.00392 0.00065 0.00540 1.88794 A2 2.00316 0.00119 -0.01050 -0.00552 -0.01643 1.98673 A3 1.85093 -0.00025 0.00720 0.01931 0.02645 1.87739 A4 2.00734 -0.00065 0.00655 -0.00286 0.00364 2.01098 A5 1.91229 0.00076 -0.00833 -0.01163 -0.02116 1.89114 A6 1.79852 -0.00038 0.00064 0.00149 0.00317 1.80169 A7 1.94328 0.00128 0.00396 0.00678 0.01004 1.95331 A8 2.12275 0.00204 0.00042 0.00530 0.00517 2.12792 A9 2.21685 -0.00332 -0.00356 -0.01172 -0.01575 2.20110 A10 1.97832 0.00031 -0.00102 -0.00546 -0.00698 1.97133 A11 2.18462 -0.00228 -0.00182 -0.00006 -0.00176 2.18286 A12 2.11963 0.00200 0.00269 0.00641 0.00923 2.12887 A13 1.92434 -0.00021 -0.00100 0.00765 0.00724 1.93158 A14 1.96670 0.00029 -0.00605 -0.00477 -0.01076 1.95594 A15 1.86426 -0.00041 -0.00415 -0.01923 -0.02423 1.84003 A16 2.01653 -0.00029 0.00024 -0.01071 -0.01100 2.00553 A17 1.76361 0.00075 0.00070 0.01712 0.01748 1.78109 A18 1.91173 -0.00010 0.01123 0.01130 0.02323 1.93496 A19 2.01056 0.00069 0.00329 0.00618 0.00919 2.01974 A20 2.08412 -0.00103 -0.00196 -0.00720 -0.00922 2.07490 A21 2.18847 0.00034 -0.00111 0.00115 -0.00004 2.18843 A22 2.02403 -0.00095 0.00091 -0.01015 -0.01017 2.01386 A23 2.06636 0.00022 0.00073 0.00474 0.00503 2.07138 A24 2.19207 0.00074 -0.00036 0.00660 0.00578 2.19786 A25 2.16130 -0.00096 -0.00618 -0.00522 -0.01141 2.14989 A26 2.15791 -0.00018 0.00466 -0.00184 0.00281 2.16073 A27 1.96391 0.00115 0.00156 0.00708 0.00863 1.97255 A28 2.15485 0.00009 0.00296 0.00069 0.00357 2.15842 A29 2.15859 -0.00058 -0.00389 -0.00324 -0.00721 2.15137 A30 1.96964 0.00049 0.00098 0.00261 0.00352 1.97316 A31 1.90895 -0.00278 0.00001 -0.00410 -0.00340 1.90555 A32 1.69045 0.00031 0.00744 0.00220 0.00724 1.69768 A33 1.93724 0.00063 0.00118 0.00230 0.00404 1.94129 A34 2.03312 -0.00148 -0.00200 0.00273 -0.00280 2.03033 D1 0.93650 0.00036 -0.01543 0.01224 -0.00300 0.93350 D2 -2.17995 0.00005 0.01584 -0.00247 0.01366 -2.16629 D3 -3.08405 -0.00009 -0.01142 0.00449 -0.00651 -3.09056 D4 0.08269 -0.00040 0.01985 -0.01022 0.01016 0.09285 D5 -1.11099 -0.00010 -0.01131 0.01554 0.00520 -1.10579 D6 2.05574 -0.00041 0.01996 0.00083 0.02187 2.07761 D7 -0.91796 0.00083 0.00087 -0.00232 -0.00168 -0.91964 D8 2.18519 0.00093 0.01982 0.02945 0.04942 2.23461 D9 3.10493 0.00024 0.00653 0.00693 0.01312 3.11805 D10 -0.07510 0.00034 0.02548 0.03871 0.06422 -0.01089 D11 1.08940 0.00060 0.00727 0.01479 0.02134 1.11074 D12 -2.09064 0.00070 0.02623 0.04656 0.07244 -2.01820 D13 1.22699 -0.00212 -0.02877 -0.06657 -0.09488 1.13212 D14 -0.80049 -0.00167 -0.03326 -0.07194 -0.10459 -0.90508 D15 -2.94527 -0.00106 -0.03712 -0.06355 -0.10007 -3.04534 D16 -0.09065 -0.00055 0.01811 -0.01297 0.00545 -0.08519 D17 3.01365 0.00026 0.01187 0.01450 0.02619 3.03984 D18 3.02413 -0.00012 -0.01549 0.00304 -0.01166 3.01247 D19 -0.15476 0.00069 -0.02173 0.03051 0.00908 -0.14568 D20 -0.01993 0.00010 -0.00493 0.01575 0.01117 -0.00876 D21 3.13850 0.00008 0.00833 0.01049 0.01916 -3.12553 D22 -3.13220 -0.00035 0.03195 -0.00175 0.02986 -3.10234 D23 0.02624 -0.00036 0.04520 -0.00701 0.03784 0.06408 D24 -0.82182 0.00061 -0.00762 0.01542 0.00755 -0.81426 D25 -3.10325 0.00095 -0.00179 0.02755 0.02541 -3.07784 D26 1.07988 0.00118 -0.00934 0.02912 0.01885 1.09873 D27 2.35551 -0.00007 -0.00160 -0.01076 -0.01220 2.34331 D28 0.07408 0.00027 0.00423 0.00137 0.00565 0.07973 D29 -2.02597 0.00050 -0.00332 0.00294 -0.00091 -2.02688 D30 0.01359 -0.00052 -0.00130 -0.02302 -0.02412 -0.01053 D31 -3.11530 -0.00050 -0.00487 -0.02498 -0.02965 3.13824 D32 3.11504 0.00031 -0.00805 0.00629 -0.00196 3.11309 D33 -0.01385 0.00034 -0.01162 0.00434 -0.00749 -0.02133 D34 0.90334 -0.00050 -0.00632 -0.00971 -0.01597 0.88737 D35 -2.22917 -0.00046 -0.01557 -0.02428 -0.04001 -2.26919 D36 -3.12504 -0.00054 -0.01563 -0.01867 -0.03388 3.12427 D37 0.02563 -0.00050 -0.02487 -0.03325 -0.05793 -0.03229 D38 -1.06398 -0.00032 -0.00161 0.00091 0.00021 -1.06377 D39 2.08669 -0.00028 -0.01085 -0.01366 -0.02383 2.06286 D40 1.12085 -0.00093 -0.01556 -0.05522 -0.07103 1.04982 D41 -0.88872 -0.00093 -0.02010 -0.05751 -0.07768 -0.96640 D42 3.13339 -0.00099 -0.01787 -0.04637 -0.06457 3.06881 D43 1.12382 -0.00099 -0.02241 -0.04866 -0.07122 1.05260 D44 -1.01408 -0.00097 -0.01234 -0.04428 -0.05640 -1.07048 D45 -3.02364 -0.00097 -0.01689 -0.04657 -0.06305 -3.08669 D46 -0.01084 0.00002 0.00816 0.00777 0.01609 0.00526 D47 -3.11084 -0.00007 -0.01243 -0.02652 -0.03922 3.13314 D48 3.12106 -0.00003 0.01802 0.02330 0.04187 -3.12026 D49 0.02106 -0.00012 -0.00256 -0.01099 -0.01344 0.00762 D50 -0.21598 0.00114 0.03481 0.07401 0.10926 -0.10673 D51 -2.20270 0.00389 0.03102 0.07683 0.10836 -2.09435 Item Value Threshold Converged? Maximum Force 0.011409 0.000450 NO RMS Force 0.001959 0.000300 NO Maximum Displacement 0.146153 0.001800 NO RMS Displacement 0.032062 0.001200 NO Predicted change in Energy=-1.223100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423843 2.243853 0.190054 2 6 0 0.538460 1.573118 -0.863821 3 6 0 0.633389 0.098614 -0.807000 4 6 0 1.661412 -0.387950 0.188976 5 6 0 2.943550 0.369948 0.037992 6 6 0 2.832465 1.708524 0.033781 7 1 0 1.338322 3.344057 0.209589 8 1 0 1.766329 -1.487476 0.173459 9 1 0 3.870615 -0.182175 -0.043363 10 1 0 3.648018 2.412550 -0.057540 11 6 0 -0.109229 -0.748499 -1.530518 12 1 0 -0.867468 -0.422392 -2.229282 13 6 0 -0.175065 2.281926 -1.740357 14 1 0 -0.188500 3.362799 -1.767763 15 1 0 -0.818634 1.831130 -2.484422 16 1 0 -0.020537 -1.823731 -1.474767 17 16 0 1.049835 0.204456 1.870734 18 8 0 -0.263604 -0.373622 2.133981 19 8 0 0.929961 1.851222 1.487483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531156 0.000000 3 C 2.494190 1.478649 0.000000 4 C 2.642504 2.493029 1.511802 0.000000 5 C 2.417468 2.836431 2.474768 1.497025 0.000000 6 C 1.514997 2.467080 2.852132 2.406378 1.343184 7 H 1.103696 2.219957 3.473223 3.746023 3.384010 8 H 3.747050 3.456999 2.181864 1.104629 2.203230 9 H 3.453519 3.854538 3.337906 2.230897 1.082086 10 H 2.244263 3.320253 3.873497 3.442408 2.162781 11 C 3.776883 2.500778 1.338865 2.494358 3.609793 12 H 4.267570 2.796995 2.132347 3.499199 4.504686 13 C 2.506879 1.334107 2.508307 3.771368 4.067425 14 H 2.772136 2.132731 3.500496 4.617264 4.693362 15 H 3.514521 2.129465 2.814912 4.268724 4.759375 16 H 4.626349 3.496330 2.137509 2.767393 3.985785 17 S 2.669028 3.100409 2.711990 1.885016 2.640547 18 O 3.671172 3.663321 3.110783 2.736592 3.902806 19 O 1.442706 2.399843 2.902455 2.689802 2.889591 6 7 8 9 10 6 C 0.000000 7 H 2.222237 0.000000 8 H 3.372028 4.850587 0.000000 9 H 2.158344 4.348655 2.485728 0.000000 10 H 1.081258 2.504747 4.336394 2.604294 0.000000 11 C 4.139753 4.676792 2.639571 4.286200 5.126285 12 H 4.832366 4.999973 3.720813 5.223541 5.756993 13 C 3.538586 2.687145 4.651891 5.031810 4.179102 14 H 3.886955 2.498291 5.578070 5.658340 4.306589 15 H 4.436992 3.768169 4.975893 5.656962 5.116520 16 H 4.784576 5.602641 2.454100 4.459226 5.780390 17 S 2.968904 3.563667 2.501348 3.430752 3.917203 18 O 4.281567 4.482252 3.033965 4.676456 5.278854 19 O 2.398569 2.007070 3.684165 3.889169 3.176479 11 12 13 14 15 11 C 0.000000 12 H 1.081455 0.000000 13 C 3.038395 2.834044 0.000000 14 H 4.118900 3.873198 1.081304 0.000000 15 H 2.840366 2.268445 1.082141 1.804626 0.000000 16 H 1.080323 1.802869 4.117140 5.197514 3.874839 17 S 3.717535 4.569368 4.342378 4.974663 5.010452 18 O 3.686857 4.405121 4.697901 5.402785 5.147682 19 O 4.116648 4.713217 3.438829 3.759315 4.339818 16 17 18 19 16 H 0.000000 17 S 4.056060 0.000000 18 O 3.896788 1.458970 0.000000 19 O 4.814941 1.695019 2.606240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559146 -1.366122 -0.512085 2 6 0 -1.430192 -0.111255 -0.407078 3 6 0 -0.822118 0.910731 0.471668 4 6 0 0.444224 0.431742 1.144345 5 6 0 0.250079 -0.934504 1.724656 6 6 0 -0.262920 -1.854409 0.891140 7 1 0 -0.958764 -2.129971 -1.201276 8 1 0 0.850616 1.181822 1.846078 9 1 0 0.537827 -1.111453 2.752663 10 1 0 -0.463336 -2.888859 1.133761 11 6 0 -1.301861 2.146248 0.661147 12 1 0 -2.191111 2.517580 0.170338 13 6 0 -2.614368 -0.021650 -1.014976 14 1 0 -3.037391 -0.809669 -1.622672 15 1 0 -3.240869 0.859405 -0.967337 16 1 0 -0.841992 2.876386 1.311161 17 16 0 1.659679 0.095129 -0.256600 18 8 0 1.885256 1.328716 -1.002234 19 8 0 0.685741 -0.981465 -1.131518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4006572 1.0834525 0.9352408 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8216427278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.010794 -0.001277 -0.008236 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312398455368E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002966945 -0.003061218 -0.002285412 2 6 0.002860786 0.003472132 -0.001199931 3 6 -0.002260808 -0.006430962 0.000879806 4 6 -0.000486440 0.003071058 -0.000719088 5 6 -0.002930679 -0.000467402 0.000463909 6 6 0.000328729 0.000536536 0.000427955 7 1 0.000695566 0.002387071 0.000441767 8 1 0.001192474 0.000836576 0.001186137 9 1 0.000102984 -0.000222440 -0.000427508 10 1 -0.000441876 -0.000610072 -0.000175714 11 6 0.001923487 0.002933745 0.000869164 12 1 0.000172488 -0.000239957 0.000353556 13 6 -0.001018271 -0.001067848 0.001566687 14 1 -0.000328713 -0.000343328 0.000432648 15 1 0.000723512 0.000105896 -0.000543830 16 1 -0.000162193 0.000507772 0.000407555 17 16 -0.003584923 -0.007694341 0.002876433 18 8 0.003693807 0.001807122 -0.003701593 19 8 0.002487014 0.004479661 -0.000852541 ------------------------------------------------------------------- Cartesian Forces: Max 0.007694341 RMS 0.002217840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004709265 RMS 0.001103964 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.56D-03 DEPred=-1.22D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 2.3040D+00 1.0272D+00 Trust test= 1.27D+00 RLast= 3.42D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.01022 0.01406 0.01959 0.02081 Eigenvalues --- 0.02541 0.02832 0.02839 0.02858 0.02916 Eigenvalues --- 0.03016 0.05729 0.05941 0.06239 0.08103 Eigenvalues --- 0.08884 0.09195 0.11440 0.12198 0.13111 Eigenvalues --- 0.15512 0.15994 0.16004 0.16007 0.16089 Eigenvalues --- 0.16512 0.18820 0.19294 0.19853 0.23255 Eigenvalues --- 0.25142 0.31954 0.33261 0.34868 0.34977 Eigenvalues --- 0.35203 0.35260 0.35996 0.36055 0.36071 Eigenvalues --- 0.36181 0.38805 0.42761 0.45527 0.49053 Eigenvalues --- 0.50183 0.56950 0.78801 0.86229 0.98834 Eigenvalues --- 1.24909 RFO step: Lambda=-7.12561580D-04 EMin= 8.74074942D-03 Quartic linear search produced a step of 0.48467. Iteration 1 RMS(Cart)= 0.03310091 RMS(Int)= 0.00096993 Iteration 2 RMS(Cart)= 0.00093949 RMS(Int)= 0.00046145 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00046145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89347 -0.00180 -0.00028 -0.00517 -0.00541 2.88806 R2 2.86293 -0.00044 -0.00276 0.00001 -0.00289 2.86004 R3 2.08568 0.00233 -0.00016 0.00754 0.00738 2.09306 R4 2.72632 -0.00054 -0.00395 0.00205 -0.00184 2.72447 R5 2.79424 0.00173 -0.00166 0.01033 0.00848 2.80272 R6 2.52110 -0.00132 -0.00111 -0.00082 -0.00193 2.51917 R7 2.85689 -0.00188 0.00043 -0.00386 -0.00363 2.85326 R8 2.53009 -0.00398 -0.00468 -0.00228 -0.00696 2.52312 R9 2.82897 -0.00243 0.00014 -0.00408 -0.00393 2.82504 R10 2.08745 -0.00074 0.00215 -0.00123 0.00093 2.08837 R11 3.56216 -0.00249 -0.00647 0.00018 -0.00615 3.55602 R12 2.53825 0.00002 0.00461 -0.00688 -0.00243 2.53582 R13 2.04485 0.00023 -0.00177 0.00064 -0.00113 2.04372 R14 2.04328 -0.00072 -0.00033 -0.00304 -0.00337 2.03991 R15 2.04365 -0.00042 0.00031 -0.00046 -0.00015 2.04350 R16 2.04152 -0.00050 -0.00274 -0.00056 -0.00330 2.03822 R17 2.04337 -0.00035 -0.00169 -0.00077 -0.00246 2.04091 R18 2.04495 -0.00010 0.00058 -0.00002 0.00056 2.04551 R19 2.75705 -0.00471 0.00359 -0.00339 0.00020 2.75725 R20 3.20312 0.00412 0.01230 0.00492 0.01756 3.22068 A1 1.88794 -0.00040 0.00262 0.00221 0.00546 1.89340 A2 1.98673 0.00074 -0.00796 0.00607 -0.00212 1.98461 A3 1.87739 -0.00021 0.01282 -0.00150 0.01106 1.88844 A4 2.01098 -0.00019 0.00177 -0.00490 -0.00324 2.00774 A5 1.89114 0.00003 -0.01025 -0.00350 -0.01457 1.87657 A6 1.80169 0.00001 0.00153 0.00111 0.00334 1.80503 A7 1.95331 0.00006 0.00486 0.00129 0.00580 1.95912 A8 2.12792 0.00065 0.00251 0.00369 0.00630 2.13422 A9 2.20110 -0.00070 -0.00763 -0.00416 -0.01167 2.18943 A10 1.97133 -0.00001 -0.00338 -0.00309 -0.00697 1.96437 A11 2.18286 -0.00077 -0.00085 -0.00345 -0.00410 2.17876 A12 2.12887 0.00078 0.00447 0.00632 0.01100 2.13986 A13 1.93158 -0.00014 0.00351 0.00105 0.00510 1.93668 A14 1.95594 0.00046 -0.00522 0.00878 0.00362 1.95956 A15 1.84003 0.00001 -0.01174 -0.00806 -0.02049 1.81955 A16 2.00553 -0.00025 -0.00533 -0.00959 -0.01527 1.99026 A17 1.78109 0.00088 0.00847 0.01064 0.01884 1.79992 A18 1.93496 -0.00093 0.01126 -0.00296 0.00899 1.94395 A19 2.01974 0.00075 0.00445 0.00459 0.00881 2.02855 A20 2.07490 -0.00049 -0.00447 -0.00192 -0.00633 2.06857 A21 2.18843 -0.00026 -0.00002 -0.00249 -0.00246 2.18597 A22 2.01386 -0.00009 -0.00493 -0.00107 -0.00669 2.00717 A23 2.07138 0.00024 0.00244 0.00380 0.00609 2.07748 A24 2.19786 -0.00015 0.00280 -0.00275 -0.00009 2.19777 A25 2.14989 0.00030 -0.00553 0.00193 -0.00364 2.14625 A26 2.16073 -0.00037 0.00136 -0.00150 -0.00017 2.16055 A27 1.97255 0.00006 0.00418 -0.00053 0.00362 1.97616 A28 2.15842 -0.00022 0.00173 -0.00105 0.00066 2.15908 A29 2.15137 0.00021 -0.00350 0.00148 -0.00203 2.14934 A30 1.97316 0.00001 0.00170 -0.00014 0.00155 1.97471 A31 1.90555 -0.00295 -0.00165 -0.01163 -0.01279 1.89275 A32 1.69768 -0.00036 0.00351 -0.00312 -0.00172 1.69596 A33 1.94129 0.00061 0.00196 -0.00321 -0.00087 1.94042 A34 2.03033 -0.00047 -0.00136 0.00441 0.00033 2.03065 D1 0.93350 -0.00026 -0.00146 -0.01102 -0.01225 0.92125 D2 -2.16629 -0.00058 0.00662 -0.03100 -0.02441 -2.19070 D3 -3.09056 -0.00026 -0.00315 -0.01098 -0.01369 -3.10425 D4 0.09285 -0.00059 0.00492 -0.03096 -0.02586 0.06699 D5 -1.10579 0.00002 0.00252 -0.00727 -0.00385 -1.10964 D6 2.07761 -0.00030 0.01060 -0.02725 -0.01602 2.06160 D7 -0.91964 0.00021 -0.00081 -0.00420 -0.00519 -0.92484 D8 2.23461 0.00012 0.02395 -0.00223 0.02190 2.25651 D9 3.11805 -0.00031 0.00636 -0.01048 -0.00444 3.11361 D10 -0.01089 -0.00041 0.03112 -0.00852 0.02266 0.01177 D11 1.11074 -0.00023 0.01034 -0.00664 0.00296 1.11370 D12 -2.01820 -0.00033 0.03511 -0.00468 0.03006 -1.98814 D13 1.13212 -0.00037 -0.04598 -0.02370 -0.06955 1.06256 D14 -0.90508 0.00019 -0.05069 -0.02368 -0.07413 -0.97921 D15 -3.04534 0.00039 -0.04850 -0.01687 -0.06509 -3.11043 D16 -0.08519 -0.00023 0.00264 0.01425 0.01705 -0.06815 D17 3.03984 0.00006 0.01269 0.00001 0.01254 3.05237 D18 3.01247 0.00015 -0.00565 0.03548 0.03021 3.04268 D19 -0.14568 0.00044 0.00440 0.02124 0.02570 -0.11998 D20 -0.00876 -0.00025 0.00541 0.00091 0.00646 -0.00230 D21 -3.12553 -0.00057 0.00928 -0.01515 -0.00573 -3.13126 D22 -3.10234 -0.00064 0.01447 -0.02221 -0.00788 -3.11022 D23 0.06408 -0.00097 0.01834 -0.03827 -0.02007 0.04401 D24 -0.81426 0.00023 0.00366 -0.00612 -0.00267 -0.81693 D25 -3.07784 0.00031 0.01231 -0.00123 0.01082 -3.06702 D26 1.09873 0.00118 0.00914 0.00256 0.01087 1.10960 D27 2.34331 -0.00003 -0.00592 0.00773 0.00189 2.34520 D28 0.07973 0.00005 0.00274 0.01262 0.01538 0.09511 D29 -2.02688 0.00092 -0.00044 0.01640 0.01542 -2.01146 D30 -0.01053 -0.00028 -0.01169 0.00092 -0.01061 -0.02114 D31 3.13824 0.00019 -0.01437 0.02044 0.00622 -3.13873 D32 3.11309 0.00003 -0.00095 -0.01463 -0.01573 3.09735 D33 -0.02133 0.00049 -0.00363 0.00488 0.00110 -0.02024 D34 0.88737 0.00006 -0.00774 -0.00623 -0.01387 0.87351 D35 -2.26919 0.00014 -0.01939 0.00652 -0.01300 -2.28219 D36 3.12427 0.00036 -0.01642 -0.00120 -0.01721 3.10706 D37 -0.03229 0.00044 -0.02808 0.01155 -0.01634 -0.04863 D38 -1.06377 -0.00033 0.00010 -0.00272 -0.00188 -1.06564 D39 2.06286 -0.00025 -0.01155 0.01004 -0.00101 2.06185 D40 1.04982 -0.00114 -0.03443 -0.03557 -0.07009 0.97972 D41 -0.96640 -0.00075 -0.03765 -0.02706 -0.06453 -1.03093 D42 3.06881 -0.00093 -0.03130 -0.03304 -0.06461 3.00421 D43 1.05260 -0.00054 -0.03452 -0.02453 -0.05904 0.99356 D44 -1.07048 -0.00117 -0.02733 -0.03956 -0.06678 -1.13726 D45 -3.08669 -0.00078 -0.03056 -0.03105 -0.06122 3.13528 D46 0.00526 -0.00017 0.00780 0.01124 0.01916 0.02442 D47 3.13314 -0.00006 -0.01901 0.00917 -0.01005 3.12308 D48 -3.12026 -0.00025 0.02029 -0.00247 0.01825 -3.10201 D49 0.00762 -0.00014 -0.00651 -0.00454 -0.01096 -0.00334 D50 -0.10673 0.00046 0.05295 0.03318 0.08620 -0.02052 D51 -2.09435 0.00373 0.05252 0.04868 0.10156 -1.99278 Item Value Threshold Converged? Maximum Force 0.004709 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.194479 0.001800 NO RMS Displacement 0.033182 0.001200 NO Predicted change in Energy=-5.634475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441008 2.245024 0.183787 2 6 0 0.544350 1.570478 -0.853845 3 6 0 0.642576 0.091428 -0.804333 4 6 0 1.671475 -0.387524 0.191511 5 6 0 2.950949 0.371780 0.045691 6 6 0 2.847435 1.709493 0.023309 7 1 0 1.358263 3.349488 0.193277 8 1 0 1.794883 -1.485541 0.171027 9 1 0 3.876565 -0.183760 -0.019344 10 1 0 3.667293 2.406860 -0.059014 11 6 0 -0.101427 -0.747021 -1.529708 12 1 0 -0.867400 -0.411376 -2.215271 13 6 0 -0.199398 2.267551 -1.712944 14 1 0 -0.228500 3.346768 -1.742069 15 1 0 -0.846195 1.804572 -2.447090 16 1 0 -0.017535 -1.821108 -1.478386 17 16 0 1.014159 0.198011 1.854676 18 8 0 -0.333639 -0.332295 2.031067 19 8 0 0.978299 1.863522 1.494872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528296 0.000000 3 C 2.500370 1.483135 0.000000 4 C 2.642628 2.489367 1.509878 0.000000 5 C 2.409987 2.835094 2.475828 1.494945 0.000000 6 C 1.513468 2.468385 2.857364 2.410115 1.341899 7 H 1.107600 2.218963 3.481722 3.750115 3.380115 8 H 3.747333 3.457376 2.183110 1.105120 2.191310 9 H 3.445605 3.857123 3.339254 2.224500 1.081489 10 H 2.245326 3.329274 3.881448 3.443056 2.160015 11 C 3.777235 2.498924 1.335180 2.497001 3.612560 12 H 4.259188 2.788237 2.126872 3.498436 4.506115 13 C 2.507793 1.333088 2.503998 3.765174 4.075712 14 H 2.776692 2.131066 3.497908 4.614496 4.706967 15 H 3.513803 2.127639 2.801777 4.255134 4.762894 16 H 4.628563 3.494084 2.132578 2.774252 3.992927 17 S 2.676627 3.072535 2.686962 1.881763 2.655895 18 O 3.633784 3.565687 3.028536 2.721672 3.902045 19 O 1.441730 2.406378 2.922220 2.691923 2.866491 6 7 8 9 10 6 C 0.000000 7 H 2.221735 0.000000 8 H 3.367184 4.854754 0.000000 9 H 2.155304 4.344065 2.462574 0.000000 10 H 1.079475 2.506754 4.325463 2.599362 0.000000 11 C 4.140302 4.677687 2.652150 4.292188 5.129635 12 H 4.827973 4.989867 3.733095 5.232505 5.758068 13 C 3.550943 2.688973 4.648892 5.048830 4.207873 14 H 3.906226 2.502676 5.577206 5.681898 4.346643 15 H 4.444639 3.770669 4.965347 5.670263 5.141716 16 H 4.788348 5.605563 2.473465 4.469197 5.785178 17 S 2.999897 3.579171 2.505704 3.442538 3.947194 18 O 4.280096 4.449217 3.052922 4.685303 5.280044 19 O 2.383881 2.011621 3.692641 3.857999 3.152850 11 12 13 14 15 11 C 0.000000 12 H 1.081374 0.000000 13 C 3.021724 2.806280 0.000000 14 H 4.101262 3.841322 1.080002 0.000000 15 H 2.811920 2.228141 1.082436 1.804708 0.000000 16 H 1.078580 1.803500 4.099417 5.178897 3.843256 17 S 3.686688 4.525051 4.299259 4.939175 4.954508 18 O 3.592358 4.280483 4.560135 5.270969 4.988267 19 O 4.138699 4.727254 3.440973 3.759544 4.344114 16 17 18 19 16 H 0.000000 17 S 4.031196 0.000000 18 O 3.825277 1.459075 0.000000 19 O 4.838228 1.704310 2.613484 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534770 -1.372523 -0.535532 2 6 0 -1.409651 -0.126690 -0.400735 3 6 0 -0.817286 0.879193 0.514139 4 6 0 0.456303 0.392735 1.163032 5 6 0 0.288690 -0.993329 1.697440 6 6 0 -0.229289 -1.896647 0.851032 7 1 0 -0.936329 -2.124338 -1.242854 8 1 0 0.853035 1.114350 1.900030 9 1 0 0.599494 -1.196207 2.713245 10 1 0 -0.401896 -2.940249 1.066364 11 6 0 -1.319442 2.095953 0.737835 12 1 0 -2.209024 2.465006 0.246089 13 6 0 -2.583172 -0.010135 -1.022335 14 1 0 -3.001096 -0.773560 -1.661808 15 1 0 -3.209571 0.869177 -0.944225 16 1 0 -0.872872 2.815742 1.405527 17 16 0 1.647293 0.155466 -0.274423 18 8 0 1.748336 1.415524 -1.003082 19 8 0 0.715823 -0.981615 -1.137025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3802501 1.1060692 0.9480554 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3304271626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.014220 -0.004865 -0.010700 Ang= -2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319541501327E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002373699 0.000113200 -0.002039326 2 6 0.001754878 0.000155634 -0.000626985 3 6 0.000453181 -0.000149471 0.001906113 4 6 -0.000369181 0.001527117 -0.000962442 5 6 -0.001259847 -0.001480055 0.000179351 6 6 0.000164503 0.000533416 0.001425558 7 1 0.000583553 0.000658356 0.000598668 8 1 0.000124860 0.000598121 0.001621864 9 1 0.000748535 -0.000433099 -0.000659936 10 1 -0.000012750 0.000135029 -0.000796287 11 6 -0.000593848 0.000608973 -0.000216667 12 1 0.000149326 -0.000573895 -0.000362123 13 6 -0.000597044 -0.000271535 0.000281984 14 1 -0.000495329 0.000351085 0.000433374 15 1 0.000336578 0.000317933 -0.000374382 16 1 -0.000068228 -0.000528390 0.000025861 17 16 -0.003242981 -0.003298863 0.002034968 18 8 0.003690705 0.001530547 -0.002369355 19 8 0.001006788 0.000205896 -0.000100237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690705 RMS 0.001212705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004251953 RMS 0.000675958 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -7.14D-04 DEPred=-5.63D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 2.3040D+00 7.9126D-01 Trust test= 1.27D+00 RLast= 2.64D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.01080 0.01412 0.01957 0.02060 Eigenvalues --- 0.02478 0.02808 0.02832 0.02862 0.02933 Eigenvalues --- 0.02973 0.05713 0.05953 0.06136 0.08025 Eigenvalues --- 0.08882 0.09255 0.11435 0.12418 0.13095 Eigenvalues --- 0.15461 0.15996 0.16003 0.16018 0.16095 Eigenvalues --- 0.16483 0.18903 0.19494 0.19673 0.23379 Eigenvalues --- 0.25134 0.31952 0.33236 0.34853 0.34975 Eigenvalues --- 0.35082 0.35383 0.36003 0.36051 0.36070 Eigenvalues --- 0.36310 0.38748 0.42887 0.45589 0.49032 Eigenvalues --- 0.50144 0.56914 0.81116 0.87698 0.99194 Eigenvalues --- 1.20706 RFO step: Lambda=-2.62135960D-04 EMin= 7.23959261D-03 Quartic linear search produced a step of 0.41550. Iteration 1 RMS(Cart)= 0.02469719 RMS(Int)= 0.00042326 Iteration 2 RMS(Cart)= 0.00042842 RMS(Int)= 0.00017894 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88806 -0.00080 -0.00225 0.00010 -0.00210 2.88596 R2 2.86004 0.00033 -0.00120 0.00121 -0.00006 2.85998 R3 2.09306 0.00062 0.00307 0.00107 0.00413 2.09719 R4 2.72447 0.00026 -0.00077 0.00280 0.00207 2.72654 R5 2.80272 0.00046 0.00352 -0.00254 0.00095 2.80366 R6 2.51917 0.00041 -0.00080 0.00100 0.00020 2.51937 R7 2.85326 -0.00059 -0.00151 0.00120 -0.00037 2.85288 R8 2.52312 0.00090 -0.00289 0.00266 -0.00023 2.52290 R9 2.82504 -0.00099 -0.00163 -0.00065 -0.00231 2.82273 R10 2.08837 -0.00061 0.00039 -0.00101 -0.00063 2.08775 R11 3.55602 -0.00128 -0.00255 0.00025 -0.00227 3.55375 R12 2.53582 0.00099 -0.00101 0.00552 0.00441 2.54023 R13 2.04372 0.00090 -0.00047 0.00258 0.00212 2.04583 R14 2.03991 0.00014 -0.00140 0.00055 -0.00085 2.03906 R15 2.04350 -0.00005 -0.00006 -0.00028 -0.00034 2.04316 R16 2.03822 0.00052 -0.00137 0.00154 0.00017 2.03839 R17 2.04091 0.00035 -0.00102 0.00098 -0.00004 2.04087 R18 2.04551 -0.00008 0.00023 -0.00039 -0.00015 2.04535 R19 2.75725 -0.00425 0.00008 -0.00330 -0.00322 2.75403 R20 3.22068 0.00085 0.00730 -0.00025 0.00718 3.22786 A1 1.89340 -0.00011 0.00227 0.00033 0.00283 1.89623 A2 1.98461 0.00045 -0.00088 0.00510 0.00415 1.98877 A3 1.88844 -0.00017 0.00459 -0.00018 0.00425 1.89270 A4 2.00774 -0.00019 -0.00135 -0.00242 -0.00383 2.00391 A5 1.87657 -0.00014 -0.00605 -0.00225 -0.00857 1.86800 A6 1.80503 0.00013 0.00139 -0.00098 0.00062 1.80565 A7 1.95912 -0.00026 0.00241 0.00063 0.00284 1.96195 A8 2.13422 -0.00050 0.00262 -0.00269 -0.00011 2.13411 A9 2.18943 0.00077 -0.00485 0.00255 -0.00233 2.18710 A10 1.96437 0.00034 -0.00290 0.00060 -0.00249 1.96188 A11 2.17876 0.00024 -0.00171 0.00228 0.00067 2.17943 A12 2.13986 -0.00058 0.00457 -0.00280 0.00186 2.14172 A13 1.93668 -0.00008 0.00212 -0.00103 0.00130 1.93798 A14 1.95956 0.00044 0.00151 0.00531 0.00682 1.96638 A15 1.81955 -0.00006 -0.00851 -0.00254 -0.01132 1.80823 A16 1.99026 -0.00017 -0.00635 -0.00034 -0.00678 1.98348 A17 1.79992 0.00080 0.00783 0.00633 0.01406 1.81398 A18 1.94395 -0.00093 0.00374 -0.00818 -0.00414 1.93980 A19 2.02855 -0.00020 0.00366 -0.00151 0.00202 2.03057 A20 2.06857 0.00016 -0.00263 0.00168 -0.00090 2.06767 A21 2.18597 0.00004 -0.00102 -0.00008 -0.00105 2.18492 A22 2.00717 -0.00001 -0.00278 -0.00043 -0.00344 2.00373 A23 2.07748 -0.00004 0.00253 0.00057 0.00314 2.08062 A24 2.19777 0.00006 -0.00004 0.00028 0.00028 2.19804 A25 2.14625 0.00077 -0.00151 0.00374 0.00219 2.14845 A26 2.16055 -0.00030 -0.00007 -0.00111 -0.00121 2.15934 A27 1.97616 -0.00046 0.00150 -0.00231 -0.00084 1.97533 A28 2.15908 -0.00024 0.00027 -0.00105 -0.00079 2.15829 A29 2.14934 0.00044 -0.00085 0.00193 0.00107 2.15041 A30 1.97471 -0.00020 0.00064 -0.00099 -0.00036 1.97435 A31 1.89275 -0.00199 -0.00532 -0.00762 -0.01278 1.87997 A32 1.69596 -0.00021 -0.00071 -0.00175 -0.00335 1.69261 A33 1.94042 0.00008 -0.00036 -0.00255 -0.00287 1.93756 A34 2.03065 0.00015 0.00014 0.00247 0.00157 2.03222 D1 0.92125 0.00005 -0.00509 -0.00250 -0.00750 0.91375 D2 -2.19070 -0.00035 -0.01014 -0.01968 -0.02989 -2.22059 D3 -3.10425 0.00005 -0.00569 -0.00145 -0.00698 -3.11123 D4 0.06699 -0.00034 -0.01074 -0.01863 -0.02937 0.03762 D5 -1.10964 0.00036 -0.00160 0.00008 -0.00116 -1.11081 D6 2.06160 -0.00004 -0.00665 -0.01709 -0.02355 2.03804 D7 -0.92484 -0.00001 -0.00216 0.00059 -0.00165 -0.92649 D8 2.25651 -0.00026 0.00910 -0.01028 -0.00111 2.25541 D9 3.11361 -0.00038 -0.00185 -0.00471 -0.00669 3.10692 D10 0.01177 -0.00063 0.00941 -0.01558 -0.00614 0.00563 D11 1.11370 -0.00034 0.00123 -0.00066 0.00024 1.11394 D12 -1.98814 -0.00059 0.01249 -0.01153 0.00078 -1.98735 D13 1.06256 -0.00006 -0.02890 -0.00987 -0.03878 1.02379 D14 -0.97921 0.00023 -0.03080 -0.00897 -0.03975 -1.01896 D15 -3.11043 0.00044 -0.02704 -0.00459 -0.03160 3.14116 D16 -0.06815 -0.00013 0.00708 0.00439 0.01150 -0.05665 D17 3.05237 -0.00012 0.00521 0.00841 0.01356 3.06593 D18 3.04268 0.00026 0.01255 0.02211 0.03474 3.07743 D19 -0.11998 0.00026 0.01068 0.02612 0.03680 -0.08318 D20 -0.00230 -0.00034 0.00268 -0.00852 -0.00582 -0.00812 D21 -3.13126 -0.00021 -0.00238 0.00328 0.00092 -3.13035 D22 -3.11022 -0.00077 -0.00327 -0.02799 -0.03128 -3.14149 D23 0.04401 -0.00064 -0.00834 -0.01619 -0.02454 0.01947 D24 -0.81693 -0.00033 -0.00111 -0.00502 -0.00619 -0.82312 D25 -3.06702 -0.00039 0.00450 -0.00807 -0.00370 -3.07071 D26 1.10960 0.00054 0.00452 0.00054 0.00476 1.11436 D27 2.34520 -0.00034 0.00078 -0.00901 -0.00819 2.33701 D28 0.09511 -0.00040 0.00639 -0.01206 -0.00569 0.08942 D29 -2.01146 0.00052 0.00641 -0.00344 0.00277 -2.00870 D30 -0.02114 0.00029 -0.00441 0.01244 0.00809 -0.01305 D31 -3.13873 0.00005 0.00259 -0.00481 -0.00217 -3.14089 D32 3.09735 0.00031 -0.00654 0.01690 0.01030 3.10766 D33 -0.02024 0.00007 0.00046 -0.00035 0.00005 -0.02019 D34 0.87351 0.00024 -0.00576 0.00158 -0.00412 0.86939 D35 -2.28219 0.00022 -0.00540 0.00828 0.00283 -2.27936 D36 3.10706 0.00063 -0.00715 0.00772 0.00073 3.10779 D37 -0.04863 0.00061 -0.00679 0.01441 0.00768 -0.04096 D38 -1.06564 -0.00006 -0.00078 0.00173 0.00125 -1.06440 D39 2.06185 -0.00008 -0.00042 0.00842 0.00819 2.07004 D40 0.97972 -0.00065 -0.02912 -0.01333 -0.04240 0.93732 D41 -1.03093 -0.00006 -0.02681 -0.00754 -0.03418 -1.06511 D42 3.00421 -0.00044 -0.02684 -0.01293 -0.03983 2.96437 D43 0.99356 0.00015 -0.02453 -0.00714 -0.03162 0.96194 D44 -1.13726 -0.00064 -0.02775 -0.01377 -0.04151 -1.17877 D45 3.13528 -0.00005 -0.02544 -0.00797 -0.03329 3.10198 D46 0.02442 -0.00031 0.00796 -0.00035 0.00764 0.03205 D47 3.12308 -0.00004 -0.00418 0.01139 0.00712 3.13020 D48 -3.10201 -0.00029 0.00758 -0.00757 0.00017 -3.10184 D49 -0.00334 -0.00002 -0.00455 0.00418 -0.00035 -0.00370 D50 -0.02052 0.00016 0.03582 0.01174 0.04755 0.02702 D51 -1.99278 0.00245 0.04220 0.02183 0.06417 -1.92862 Item Value Threshold Converged? Maximum Force 0.004252 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.129328 0.001800 NO RMS Displacement 0.024719 0.001200 NO Predicted change in Energy=-2.065622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453541 2.246536 0.176536 2 6 0 0.550738 1.568721 -0.851957 3 6 0 0.648544 0.089136 -0.802621 4 6 0 1.674090 -0.386759 0.197837 5 6 0 2.955484 0.366876 0.051973 6 6 0 2.858590 1.707160 0.017159 7 1 0 1.377527 3.353700 0.182489 8 1 0 1.801768 -1.484096 0.187398 9 1 0 3.879627 -0.193607 -0.010158 10 1 0 3.681293 2.399451 -0.073324 11 6 0 -0.090709 -0.749467 -1.532437 12 1 0 -0.848037 -0.416118 -2.228365 13 6 0 -0.219217 2.262589 -1.690476 14 1 0 -0.269750 3.341310 -1.703185 15 1 0 -0.872001 1.797913 -2.418102 16 1 0 -0.004432 -1.823457 -1.481186 17 16 0 0.988505 0.200686 1.847505 18 8 0 -0.376670 -0.296280 1.962630 19 8 0 1.004269 1.872056 1.495498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527182 0.000000 3 C 2.502228 1.483635 0.000000 4 C 2.642601 2.487547 1.509681 0.000000 5 C 2.409247 2.836252 2.475771 1.493725 0.000000 6 C 1.513436 2.469961 2.859081 2.412506 1.344233 7 H 1.109787 2.222568 3.487010 3.752229 3.380548 8 H 3.746864 3.459050 2.187491 1.104789 2.185291 9 H 3.446019 3.859524 3.338838 2.223728 1.082609 10 H 2.246930 3.331179 3.881623 3.444613 2.161911 11 C 3.779065 2.499701 1.335059 2.497984 3.610522 12 H 4.262691 2.791175 2.127858 3.499777 4.503309 13 C 2.506814 1.333191 2.503037 3.764224 4.087614 14 H 2.775178 2.130695 3.497273 4.614206 4.725460 15 H 3.513056 2.128269 2.800314 4.254235 4.774807 16 H 4.630180 3.494426 2.131863 2.775006 3.988639 17 S 2.682144 3.057819 2.674170 1.880564 2.668438 18 O 3.606343 3.501459 2.974259 2.707082 3.897901 19 O 1.442824 2.410031 2.930307 2.689764 2.855972 6 7 8 9 10 6 C 0.000000 7 H 2.220805 0.000000 8 H 3.366002 4.856364 0.000000 9 H 2.157819 4.345228 2.453953 0.000000 10 H 1.079025 2.506665 4.322328 2.601399 0.000000 11 C 4.139399 4.683233 2.660636 4.288342 5.125689 12 H 4.825947 4.997687 3.741383 5.226926 5.752083 13 C 3.563344 2.692232 4.652788 5.065264 4.224677 14 H 3.926390 2.503885 5.581221 5.707829 4.376561 15 H 4.456012 3.774113 4.970840 5.687031 5.156774 16 H 4.786146 5.610756 2.482277 4.461642 5.779239 17 S 3.019412 3.586798 2.501168 3.459042 3.971809 18 O 4.273819 4.423625 3.050893 4.692387 5.280070 19 O 2.377222 2.014593 3.689293 3.847292 3.147350 11 12 13 14 15 11 C 0.000000 12 H 1.081195 0.000000 13 C 3.018935 2.803606 0.000000 14 H 4.098252 3.837772 1.079979 0.000000 15 H 2.807840 2.222275 1.082354 1.804408 0.000000 16 H 1.078668 1.802928 4.097036 5.176340 3.839897 17 S 3.673078 4.512875 4.269350 4.904501 4.920165 18 O 3.535908 4.219121 4.462934 5.165432 4.880759 19 O 4.152078 4.746992 3.435094 3.743448 4.340755 16 17 18 19 16 H 0.000000 17 S 4.020356 0.000000 18 O 3.785590 1.457371 0.000000 19 O 4.851283 1.708109 2.612831 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510596 -1.382308 -0.543222 2 6 0 -1.398062 -0.148706 -0.391848 3 6 0 -0.820558 0.852933 0.537874 4 6 0 0.465500 0.377449 1.169622 5 6 0 0.325497 -1.016963 1.686563 6 6 0 -0.190231 -1.919954 0.834745 7 1 0 -0.904003 -2.135396 -1.257166 8 1 0 0.861664 1.089061 1.916093 9 1 0 0.646651 -1.226712 2.698941 10 1 0 -0.349456 -2.966923 1.041619 11 6 0 -1.345970 2.054551 0.787749 12 1 0 -2.250108 2.413325 0.315734 13 6 0 -2.560378 -0.024877 -1.033010 14 1 0 -2.955963 -0.772154 -1.704906 15 1 0 -3.196182 0.846588 -0.944737 16 1 0 -0.909582 2.769312 1.467608 17 16 0 1.637715 0.203513 -0.290577 18 8 0 1.643911 1.472155 -1.007821 19 8 0 0.738881 -0.975413 -1.139027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3668645 1.1194530 0.9575474 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6345456461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.007153 -0.003743 -0.010612 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322044992749E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001078769 0.000903978 -0.001003102 2 6 0.000086991 0.000049640 0.000116352 3 6 0.001419589 0.000300828 0.000650065 4 6 -0.000094709 0.000936812 -0.000334249 5 6 -0.000579192 0.001524116 -0.000240462 6 6 0.000044757 -0.002796526 0.001096880 7 1 0.000242591 -0.000517507 0.000455536 8 1 -0.000396289 0.000232503 0.001128084 9 1 0.000265361 -0.000002792 -0.000450756 10 1 -0.000022847 0.000133584 -0.000622748 11 6 0.000085612 0.000336915 -0.000679510 12 1 -0.000074087 -0.000432894 -0.000072871 13 6 -0.000543367 -0.000071231 0.000411259 14 1 -0.000060336 0.000418518 0.000026474 15 1 0.000272999 0.000253481 -0.000307731 16 1 -0.000239203 -0.000538704 0.000196651 17 16 -0.001521632 -0.000038868 0.000541552 18 8 0.001860952 0.000599032 -0.000853084 19 8 0.000331579 -0.001290885 -0.000058340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796526 RMS 0.000748868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038379 RMS 0.000452684 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -2.50D-04 DEPred=-2.07D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.3040D+00 4.9660D-01 Trust test= 1.21D+00 RLast= 1.66D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00614 0.01178 0.01406 0.01989 0.02197 Eigenvalues --- 0.02317 0.02757 0.02845 0.02881 0.02954 Eigenvalues --- 0.03018 0.05453 0.05935 0.06190 0.07981 Eigenvalues --- 0.08922 0.09291 0.11507 0.12510 0.13085 Eigenvalues --- 0.15204 0.16001 0.16003 0.16027 0.16095 Eigenvalues --- 0.16463 0.18273 0.18971 0.19541 0.23430 Eigenvalues --- 0.25116 0.31973 0.33270 0.34934 0.34990 Eigenvalues --- 0.35362 0.35420 0.36002 0.36042 0.36068 Eigenvalues --- 0.36363 0.38426 0.43428 0.46416 0.49080 Eigenvalues --- 0.50321 0.56886 0.82105 0.87889 0.99468 Eigenvalues --- 1.18538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-4.16150652D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32315 -0.32315 Iteration 1 RMS(Cart)= 0.01651207 RMS(Int)= 0.00011741 Iteration 2 RMS(Cart)= 0.00013268 RMS(Int)= 0.00004451 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88596 -0.00063 -0.00068 -0.00158 -0.00225 2.88370 R2 2.85998 0.00026 -0.00002 0.00088 0.00085 2.86083 R3 2.09719 -0.00053 0.00134 -0.00123 0.00010 2.09730 R4 2.72654 -0.00004 0.00067 0.00016 0.00083 2.72737 R5 2.80366 0.00021 0.00031 0.00218 0.00247 2.80614 R6 2.51937 0.00042 0.00006 -0.00037 -0.00030 2.51906 R7 2.85288 -0.00048 -0.00012 -0.00148 -0.00161 2.85127 R8 2.52290 0.00083 -0.00007 -0.00113 -0.00120 2.52169 R9 2.82273 -0.00052 -0.00075 -0.00136 -0.00212 2.82061 R10 2.08775 -0.00029 -0.00020 -0.00035 -0.00055 2.08720 R11 3.55375 -0.00059 -0.00073 0.00047 -0.00025 3.55350 R12 2.54023 -0.00204 0.00143 -0.00515 -0.00375 2.53648 R13 2.04583 0.00025 0.00068 0.00027 0.00096 2.04679 R14 2.03906 0.00012 -0.00027 0.00006 -0.00021 2.03885 R15 2.04316 -0.00003 -0.00011 -0.00053 -0.00064 2.04252 R16 2.03839 0.00053 0.00005 0.00096 0.00101 2.03940 R17 2.04087 0.00042 -0.00001 0.00086 0.00085 2.04171 R18 2.04535 -0.00007 -0.00005 -0.00035 -0.00040 2.04496 R19 2.75403 -0.00201 -0.00104 -0.00167 -0.00271 2.75132 R20 3.22786 -0.00100 0.00232 -0.00084 0.00151 3.22937 A1 1.89623 -0.00021 0.00091 0.00009 0.00104 1.89728 A2 1.98877 0.00005 0.00134 0.00339 0.00474 1.99351 A3 1.89270 0.00026 0.00137 -0.00112 0.00020 1.89290 A4 2.00391 0.00015 -0.00124 -0.00072 -0.00199 2.00192 A5 1.86800 -0.00020 -0.00277 0.00039 -0.00242 1.86559 A6 1.80565 -0.00005 0.00020 -0.00239 -0.00215 1.80350 A7 1.96195 -0.00056 0.00092 -0.00139 -0.00059 1.96136 A8 2.13411 -0.00054 -0.00003 -0.00097 -0.00099 2.13312 A9 2.18710 0.00110 -0.00075 0.00234 0.00160 2.18870 A10 1.96188 0.00014 -0.00080 0.00067 -0.00024 1.96163 A11 2.17943 0.00048 0.00022 0.00002 0.00028 2.17971 A12 2.14172 -0.00063 0.00060 -0.00077 -0.00012 2.14160 A13 1.93798 -0.00027 0.00042 -0.00531 -0.00487 1.93311 A14 1.96638 0.00012 0.00220 0.00309 0.00530 1.97168 A15 1.80823 0.00024 -0.00366 0.00326 -0.00045 1.80777 A16 1.98348 0.00015 -0.00219 0.00161 -0.00057 1.98291 A17 1.81398 0.00040 0.00454 0.00432 0.00885 1.82283 A18 1.93980 -0.00062 -0.00134 -0.00694 -0.00821 1.93159 A19 2.03057 -0.00009 0.00065 -0.00112 -0.00052 2.03005 A20 2.06767 0.00022 -0.00029 0.00156 0.00128 2.06895 A21 2.18492 -0.00013 -0.00034 -0.00040 -0.00073 2.18418 A22 2.00373 0.00041 -0.00111 0.00222 0.00107 2.00480 A23 2.08062 -0.00027 0.00102 -0.00133 -0.00030 2.08032 A24 2.19804 -0.00013 0.00009 -0.00063 -0.00053 2.19751 A25 2.14845 0.00055 0.00071 0.00229 0.00299 2.15143 A26 2.15934 -0.00019 -0.00039 -0.00114 -0.00155 2.15780 A27 1.97533 -0.00036 -0.00027 -0.00130 -0.00158 1.97374 A28 2.15829 -0.00016 -0.00026 -0.00079 -0.00107 2.15722 A29 2.15041 0.00033 0.00034 0.00153 0.00186 2.15226 A30 1.97435 -0.00017 -0.00012 -0.00052 -0.00066 1.97369 A31 1.87997 -0.00074 -0.00413 -0.00332 -0.00743 1.87255 A32 1.69261 -0.00021 -0.00108 -0.00084 -0.00213 1.69049 A33 1.93756 0.00014 -0.00093 0.00003 -0.00092 1.93664 A34 2.03222 0.00021 0.00051 0.00027 0.00054 2.03276 D1 0.91375 -0.00013 -0.00242 -0.01183 -0.01424 0.89951 D2 -2.22059 -0.00015 -0.00966 -0.00990 -0.01957 -2.24017 D3 -3.11123 -0.00007 -0.00225 -0.01001 -0.01223 -3.12346 D4 0.03762 -0.00009 -0.00949 -0.00809 -0.01757 0.02005 D5 -1.11081 0.00007 -0.00038 -0.01175 -0.01205 -1.12285 D6 2.03804 0.00005 -0.00761 -0.00982 -0.01738 2.02066 D7 -0.92649 -0.00033 -0.00053 -0.00171 -0.00224 -0.92873 D8 2.25541 -0.00042 -0.00036 -0.00857 -0.00890 2.24651 D9 3.10692 -0.00034 -0.00216 -0.00584 -0.00801 3.09890 D10 0.00563 -0.00044 -0.00199 -0.01270 -0.01468 -0.00905 D11 1.11394 -0.00024 0.00008 -0.00276 -0.00276 1.11118 D12 -1.98735 -0.00033 0.00025 -0.00962 -0.00942 -1.99677 D13 1.02379 0.00019 -0.01253 -0.00314 -0.01570 1.00809 D14 -1.01896 0.00040 -0.01285 -0.00288 -0.01574 -1.03471 D15 3.14116 0.00035 -0.01021 -0.00103 -0.01125 3.12990 D16 -0.05665 0.00012 0.00371 0.01805 0.02177 -0.03488 D17 3.06593 -0.00005 0.00438 0.01308 0.01744 3.08337 D18 3.07743 0.00013 0.01123 0.01604 0.02729 3.10472 D19 -0.08318 -0.00003 0.01189 0.01107 0.02297 -0.06021 D20 -0.00812 -0.00004 -0.00188 0.00087 -0.00100 -0.00912 D21 -3.13035 -0.00035 0.00030 -0.01435 -0.01405 3.13879 D22 -3.14149 -0.00005 -0.01011 0.00307 -0.00704 3.13465 D23 0.01947 -0.00036 -0.00793 -0.01215 -0.02009 -0.00062 D24 -0.82312 -0.00045 -0.00200 -0.01612 -0.01814 -0.84126 D25 -3.07071 -0.00052 -0.00119 -0.01640 -0.01762 -3.08833 D26 1.11436 0.00002 0.00154 -0.01169 -0.01021 1.10414 D27 2.33701 -0.00030 -0.00265 -0.01129 -0.01392 2.32308 D28 0.08942 -0.00037 -0.00184 -0.01156 -0.01341 0.07601 D29 -2.00870 0.00017 0.00089 -0.00686 -0.00600 -2.01470 D30 -0.01305 0.00008 0.00261 0.00038 0.00301 -0.01004 D31 -3.14089 0.00036 -0.00070 0.01382 0.01313 -3.12776 D32 3.10766 -0.00009 0.00333 -0.00506 -0.00174 3.10591 D33 -0.02019 0.00018 0.00001 0.00838 0.00838 -0.01181 D34 0.86939 0.00045 -0.00133 0.00444 0.00310 0.87249 D35 -2.27936 0.00034 0.00091 0.01010 0.01099 -2.26837 D36 3.10779 0.00050 0.00024 0.00546 0.00571 3.11351 D37 -0.04096 0.00039 0.00248 0.01112 0.01361 -0.02735 D38 -1.06440 0.00008 0.00040 0.00071 0.00118 -1.06322 D39 2.07004 -0.00003 0.00265 0.00637 0.00907 2.07911 D40 0.93732 -0.00016 -0.01370 -0.00362 -0.01729 0.92003 D41 -1.06511 -0.00001 -0.01105 -0.00238 -0.01337 -1.07848 D42 2.96437 -0.00021 -0.01287 -0.00650 -0.01937 2.94500 D43 0.96194 -0.00006 -0.01022 -0.00526 -0.01546 0.94649 D44 -1.17877 -0.00012 -0.01341 -0.00566 -0.01909 -1.19786 D45 3.10198 0.00002 -0.01076 -0.00442 -0.01517 3.08681 D46 0.03205 -0.00020 0.00247 0.00242 0.00489 0.03694 D47 3.13020 -0.00010 0.00230 0.00980 0.01208 -3.14091 D48 -3.10184 -0.00008 0.00005 -0.00368 -0.00360 -3.10544 D49 -0.00370 0.00002 -0.00011 0.00370 0.00359 -0.00011 D50 0.02702 0.00013 0.01536 0.00719 0.02253 0.04956 D51 -1.92862 0.00100 0.02074 0.01124 0.03201 -1.89661 Item Value Threshold Converged? Maximum Force 0.002038 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.057931 0.001800 NO RMS Displacement 0.016521 0.001200 NO Predicted change in Energy=-7.708953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459529 2.246674 0.172292 2 6 0 0.549765 1.568630 -0.848116 3 6 0 0.655643 0.088117 -0.804171 4 6 0 1.672209 -0.385753 0.205086 5 6 0 2.955184 0.362087 0.054852 6 6 0 2.862154 1.700385 0.010835 7 1 0 1.391045 3.354386 0.178176 8 1 0 1.797513 -1.483115 0.207998 9 1 0 3.877969 -0.201239 -0.010485 10 1 0 3.686164 2.388841 -0.094465 11 6 0 -0.073359 -0.751459 -1.541975 12 1 0 -0.826366 -0.422825 -2.244279 13 6 0 -0.236129 2.262568 -1.671397 14 1 0 -0.294857 3.341395 -1.674085 15 1 0 -0.885949 1.800450 -2.402984 16 1 0 0.011820 -1.825773 -1.484721 17 16 0 0.973449 0.206957 1.847177 18 8 0 -0.398581 -0.272722 1.931974 19 8 0 1.015958 1.878747 1.495502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525991 0.000000 3 C 2.501816 1.484944 0.000000 4 C 2.641208 2.487715 1.508827 0.000000 5 C 2.408826 2.838510 2.469994 1.492602 0.000000 6 C 1.513888 2.470283 2.851725 2.409497 1.342249 7 H 1.109842 2.224849 3.489174 3.750789 3.378697 8 H 3.745242 3.461993 2.190234 1.104497 2.183673 9 H 3.445945 3.861477 3.331223 2.223936 1.083115 10 H 2.247059 3.328323 3.870539 3.441528 2.159712 11 C 3.778526 2.500507 1.334423 2.496592 3.600266 12 H 4.265133 2.794441 2.128690 3.499091 4.494687 13 C 2.504935 1.333031 2.505110 3.765175 4.095881 14 H 2.772254 2.130331 3.499146 4.614354 4.735849 15 H 3.511756 2.128997 2.804424 4.257427 4.781647 16 H 4.628864 3.495228 2.130875 2.772363 3.977488 17 S 2.683647 3.049305 2.672971 1.880434 2.676521 18 O 3.591158 3.466819 2.954333 2.698719 3.895422 19 O 1.443264 2.409576 2.936781 2.687712 2.852425 6 7 8 9 10 6 C 0.000000 7 H 2.219883 0.000000 8 H 3.362589 4.854639 0.000000 9 H 2.156040 4.343139 2.453413 0.000000 10 H 1.078912 2.504831 4.318626 2.598530 0.000000 11 C 4.127953 4.686295 2.664186 4.273312 5.107914 12 H 4.816507 5.005249 3.744678 5.212456 5.734988 13 C 3.570058 2.694566 4.658108 5.074917 4.229308 14 H 3.936824 2.504657 5.585351 5.721040 4.387606 15 H 4.459238 3.776481 4.979959 5.694359 5.155549 16 H 4.774399 5.612623 2.484233 4.445176 5.761648 17 S 3.028149 3.586957 2.494460 3.471853 3.986152 18 O 4.268058 4.408456 3.043020 4.697566 5.279726 19 O 2.375813 2.013343 3.683831 3.845184 3.149316 11 12 13 14 15 11 C 0.000000 12 H 1.080857 0.000000 13 C 3.021192 2.808542 0.000000 14 H 4.100972 3.844083 1.080428 0.000000 15 H 2.813162 2.229729 1.082145 1.804216 0.000000 16 H 1.079205 1.802151 4.100104 5.179724 3.846907 17 S 3.674332 4.513975 4.250762 4.881863 4.905145 18 O 3.521829 4.200788 4.408896 5.106492 4.829848 19 O 4.163036 4.762075 3.426995 3.728788 4.338384 16 17 18 19 16 H 0.000000 17 S 4.019734 0.000000 18 O 3.775473 1.455936 0.000000 19 O 4.859372 1.708907 2.611561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492832 -1.389485 -0.541728 2 6 0 -1.389039 -0.163224 -0.394264 3 6 0 -0.827996 0.836869 0.549189 4 6 0 0.468098 0.377433 1.170171 5 6 0 0.342029 -1.017180 1.686913 6 6 0 -0.168516 -1.922523 0.837601 7 1 0 -0.874779 -2.149478 -1.254663 8 1 0 0.866329 1.090442 1.913772 9 1 0 0.661676 -1.224261 2.700856 10 1 0 -0.327718 -2.968603 1.048365 11 6 0 -1.372936 2.025746 0.814324 12 1 0 -2.283848 2.377123 0.350618 13 6 0 -2.540963 -0.041343 -1.053952 14 1 0 -2.919045 -0.785941 -1.739483 15 1 0 -3.191092 0.818717 -0.960857 16 1 0 -0.940799 2.742877 1.495253 17 16 0 1.633303 0.229860 -0.298350 18 8 0 1.590567 1.497230 -1.013680 19 8 0 0.755603 -0.974279 -1.135044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3608968 1.1238423 0.9640065 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8229180960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001699 -0.000602 -0.006808 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322965260739E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455880 0.001023657 0.000082497 2 6 0.000024167 -0.000698189 -0.000076402 3 6 0.000778650 0.001370504 0.000529388 4 6 0.000131829 0.000187938 0.000470793 5 6 0.000352450 -0.000485973 -0.000309794 6 6 -0.000093128 -0.000193698 0.000554592 7 1 0.000049449 -0.000563645 0.000128071 8 1 -0.000488335 -0.000033135 0.000547441 9 1 0.000095692 -0.000039822 -0.000224919 10 1 0.000065020 0.000330610 -0.000298554 11 6 -0.000654595 -0.000506483 -0.000571247 12 1 0.000032568 -0.000223418 -0.000233896 13 6 0.000144426 0.000151998 -0.000426276 14 1 -0.000145356 0.000262014 0.000095259 15 1 -0.000156395 0.000106978 0.000090945 16 1 -0.000012524 -0.000376752 -0.000111399 17 16 -0.000122478 0.001549878 -0.000528197 18 8 0.000326730 -0.000023893 -0.000054411 19 8 0.000127708 -0.001838568 0.000336108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838568 RMS 0.000507864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549685 RMS 0.000291341 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -9.20D-05 DEPred=-7.71D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.3040D+00 3.1322D-01 Trust test= 1.19D+00 RLast= 1.04D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00508 0.01292 0.01419 0.01958 0.02037 Eigenvalues --- 0.02235 0.02778 0.02844 0.02888 0.02941 Eigenvalues --- 0.03279 0.05249 0.05913 0.06494 0.07938 Eigenvalues --- 0.08956 0.09321 0.11348 0.12444 0.13069 Eigenvalues --- 0.15082 0.15999 0.16001 0.16014 0.16094 Eigenvalues --- 0.16487 0.17453 0.19000 0.19690 0.23724 Eigenvalues --- 0.25097 0.32061 0.33425 0.34905 0.34994 Eigenvalues --- 0.35307 0.35445 0.35984 0.36004 0.36059 Eigenvalues --- 0.36199 0.38435 0.43435 0.47126 0.49890 Eigenvalues --- 0.50991 0.56978 0.79198 0.87776 0.98483 Eigenvalues --- 1.21598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.68664787D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17538 -0.09681 -0.07856 Iteration 1 RMS(Cart)= 0.01145486 RMS(Int)= 0.00004272 Iteration 2 RMS(Cart)= 0.00005976 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88370 0.00019 -0.00056 0.00108 0.00053 2.88423 R2 2.86083 0.00012 0.00014 0.00055 0.00070 2.86153 R3 2.09730 -0.00056 0.00034 -0.00139 -0.00105 2.09625 R4 2.72737 0.00010 0.00031 0.00051 0.00082 2.72819 R5 2.80614 -0.00013 0.00051 -0.00096 -0.00046 2.80568 R6 2.51906 0.00051 -0.00004 0.00041 0.00037 2.51943 R7 2.85127 0.00033 -0.00031 0.00122 0.00090 2.85217 R8 2.52169 0.00155 -0.00023 0.00166 0.00143 2.52313 R9 2.82061 0.00014 -0.00055 0.00019 -0.00037 2.82024 R10 2.08720 -0.00002 -0.00015 -0.00010 -0.00024 2.08695 R11 3.55350 -0.00031 -0.00022 -0.00044 -0.00065 3.55285 R12 2.53648 0.00020 -0.00031 0.00117 0.00085 2.53734 R13 2.04679 0.00012 0.00033 0.00030 0.00064 2.04743 R14 2.03885 0.00029 -0.00010 0.00075 0.00065 2.03950 R15 2.04252 0.00006 -0.00014 -0.00013 -0.00027 2.04225 R16 2.03940 0.00037 0.00019 0.00093 0.00112 2.04052 R17 2.04171 0.00027 0.00015 0.00071 0.00085 2.04257 R18 2.04496 -0.00001 -0.00008 -0.00020 -0.00028 2.04467 R19 2.75132 -0.00030 -0.00073 -0.00070 -0.00143 2.74989 R20 3.22937 -0.00149 0.00083 -0.00279 -0.00195 3.22742 A1 1.89728 -0.00002 0.00041 -0.00090 -0.00048 1.89679 A2 1.99351 -0.00003 0.00116 0.00116 0.00232 1.99583 A3 1.89290 0.00012 0.00037 -0.00003 0.00032 1.89322 A4 2.00192 -0.00003 -0.00065 0.00002 -0.00064 2.00128 A5 1.86559 -0.00012 -0.00110 0.00066 -0.00045 1.86514 A6 1.80350 0.00009 -0.00033 -0.00091 -0.00122 1.80228 A7 1.96136 -0.00019 0.00012 -0.00042 -0.00036 1.96100 A8 2.13312 -0.00038 -0.00018 -0.00192 -0.00210 2.13102 A9 2.18870 0.00057 0.00010 0.00235 0.00246 2.19116 A10 1.96163 0.00003 -0.00024 0.00031 0.00002 1.96166 A11 2.17971 0.00034 0.00010 0.00163 0.00175 2.18146 A12 2.14160 -0.00037 0.00012 -0.00183 -0.00169 2.13991 A13 1.93311 -0.00006 -0.00075 -0.00322 -0.00398 1.92913 A14 1.97168 -0.00002 0.00147 0.00025 0.00173 1.97341 A15 1.80777 0.00008 -0.00097 0.00367 0.00268 1.81046 A16 1.98291 0.00009 -0.00063 0.00317 0.00255 1.98546 A17 1.82283 0.00011 0.00266 0.00122 0.00388 1.82671 A18 1.93159 -0.00019 -0.00177 -0.00511 -0.00685 1.92474 A19 2.03005 -0.00033 0.00007 -0.00188 -0.00183 2.02822 A20 2.06895 0.00020 0.00015 0.00142 0.00157 2.07052 A21 2.18418 0.00013 -0.00021 0.00046 0.00025 2.18443 A22 2.00480 0.00006 -0.00008 0.00105 0.00095 2.00575 A23 2.08032 -0.00023 0.00019 -0.00149 -0.00130 2.07901 A24 2.19751 0.00017 -0.00007 0.00066 0.00058 2.19809 A25 2.15143 0.00027 0.00070 0.00165 0.00234 2.15377 A26 2.15780 -0.00001 -0.00037 -0.00018 -0.00055 2.15725 A27 1.97374 -0.00026 -0.00034 -0.00137 -0.00172 1.97202 A28 2.15722 -0.00006 -0.00025 -0.00048 -0.00074 2.15648 A29 2.15226 0.00015 0.00041 0.00091 0.00131 2.15357 A30 1.97369 -0.00009 -0.00014 -0.00047 -0.00062 1.97307 A31 1.87255 -0.00012 -0.00231 -0.00070 -0.00300 1.86955 A32 1.69049 0.00017 -0.00064 0.00040 -0.00032 1.69016 A33 1.93664 -0.00003 -0.00039 0.00100 0.00060 1.93724 A34 2.03276 0.00023 0.00022 0.00034 0.00047 2.03323 D1 0.89951 0.00018 -0.00309 -0.00286 -0.00594 0.89356 D2 -2.24017 0.00006 -0.00578 -0.00576 -0.01153 -2.25170 D3 -3.12346 0.00010 -0.00269 -0.00267 -0.00535 -3.12881 D4 0.02005 -0.00002 -0.00539 -0.00556 -0.01094 0.00912 D5 -1.12285 0.00027 -0.00220 -0.00315 -0.00533 -1.12818 D6 2.02066 0.00015 -0.00490 -0.00604 -0.01092 2.00975 D7 -0.92873 -0.00021 -0.00052 0.00006 -0.00046 -0.92918 D8 2.24651 -0.00024 -0.00165 -0.00649 -0.00812 2.23838 D9 3.09890 -0.00013 -0.00193 -0.00076 -0.00269 3.09621 D10 -0.00905 -0.00016 -0.00306 -0.00731 -0.01036 -0.01941 D11 1.11118 -0.00015 -0.00046 -0.00008 -0.00057 1.11061 D12 -1.99677 -0.00017 -0.00159 -0.00663 -0.00824 -2.00501 D13 1.00809 -0.00005 -0.00580 0.00173 -0.00408 1.00401 D14 -1.03471 -0.00003 -0.00588 0.00245 -0.00344 -1.03815 D15 3.12990 0.00002 -0.00446 0.00257 -0.00189 3.12801 D16 -0.03488 0.00003 0.00472 0.00596 0.01067 -0.02421 D17 3.08337 -0.00007 0.00412 0.01129 0.01541 3.09878 D18 3.10472 0.00016 0.00752 0.00895 0.01649 3.12120 D19 -0.06021 0.00006 0.00692 0.01428 0.02122 -0.03900 D20 -0.00912 -0.00007 -0.00063 -0.00356 -0.00419 -0.01331 D21 3.13879 0.00022 -0.00239 0.00534 0.00296 -3.14144 D22 3.13465 -0.00021 -0.00369 -0.00684 -0.01053 3.12412 D23 -0.00062 0.00008 -0.00545 0.00206 -0.00339 -0.00402 D24 -0.84126 -0.00037 -0.00367 -0.00782 -0.01149 -0.85275 D25 -3.08833 -0.00042 -0.00338 -0.00963 -0.01302 -3.10136 D26 1.10414 -0.00024 -0.00142 -0.00590 -0.00734 1.09680 D27 2.32308 -0.00029 -0.00309 -0.01307 -0.01615 2.30694 D28 0.07601 -0.00034 -0.00280 -0.01488 -0.01768 0.05833 D29 -2.01470 -0.00015 -0.00084 -0.01115 -0.01200 -2.02670 D30 -0.01004 0.00021 0.00116 0.00229 0.00345 -0.00658 D31 -3.12776 -0.00001 0.00213 -0.00323 -0.00110 -3.12885 D32 3.10591 0.00011 0.00050 0.00818 0.00867 3.11459 D33 -0.01181 -0.00011 0.00147 0.00266 0.00413 -0.00768 D34 0.87249 0.00032 0.00022 0.00505 0.00526 0.87775 D35 -2.26837 0.00019 0.00215 0.00719 0.00933 -2.25904 D36 3.11351 0.00031 0.00106 0.00527 0.00633 3.11984 D37 -0.02735 0.00018 0.00299 0.00740 0.01039 -0.01696 D38 -1.06322 0.00019 0.00030 0.00158 0.00191 -1.06130 D39 2.07911 0.00007 0.00223 0.00372 0.00598 2.08509 D40 0.92003 0.00008 -0.00636 0.00432 -0.00203 0.91800 D41 -1.07848 0.00008 -0.00503 0.00328 -0.00173 -1.08022 D42 2.94500 0.00009 -0.00653 0.00272 -0.00380 2.94120 D43 0.94649 0.00009 -0.00519 0.00168 -0.00350 0.94298 D44 -1.19786 0.00016 -0.00661 0.00448 -0.00213 -1.19999 D45 3.08681 0.00016 -0.00528 0.00344 -0.00184 3.08498 D46 0.03694 -0.00012 0.00146 -0.00194 -0.00049 0.03645 D47 -3.14091 -0.00010 0.00268 0.00507 0.00774 -3.13317 D48 -3.10544 0.00001 -0.00062 -0.00424 -0.00485 -3.11029 D49 -0.00011 0.00003 0.00060 0.00277 0.00338 0.00328 D50 0.04956 0.00008 0.00769 -0.00205 0.00563 0.05519 D51 -1.89661 0.00014 0.01065 -0.00174 0.00892 -1.88769 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.039751 0.001800 NO RMS Displacement 0.011461 0.001200 NO Predicted change in Energy=-2.983825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462543 2.247179 0.169715 2 6 0 0.549258 1.568519 -0.847551 3 6 0 0.657187 0.088375 -0.804309 4 6 0 1.668065 -0.385026 0.211574 5 6 0 2.953574 0.356910 0.055781 6 6 0 2.863452 1.695713 0.007502 7 1 0 1.398666 3.354616 0.174538 8 1 0 1.786776 -1.482916 0.224723 9 1 0 3.874679 -0.209308 -0.013708 10 1 0 3.687955 2.382341 -0.108797 11 6 0 -0.061225 -0.753789 -1.550871 12 1 0 -0.805331 -0.429683 -2.264458 13 6 0 -0.244427 2.264282 -1.662089 14 1 0 -0.309013 3.343210 -1.655496 15 1 0 -0.899791 1.805119 -2.390362 16 1 0 0.027662 -1.828361 -1.492943 17 16 0 0.968211 0.214406 1.850358 18 8 0 -0.405469 -0.259369 1.928386 19 8 0 1.020389 1.884134 1.495221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526269 0.000000 3 C 2.501550 1.484703 0.000000 4 C 2.640548 2.487933 1.509305 0.000000 5 C 2.410243 2.839849 2.466832 1.492405 0.000000 6 C 1.514257 2.470382 2.847837 2.408333 1.342701 7 H 1.109288 2.226275 3.489450 3.749515 3.379066 8 H 3.744564 3.463016 2.191766 1.104368 2.185159 9 H 3.447663 3.861915 3.326548 2.225034 1.083451 10 H 2.246842 3.325580 3.864140 3.441063 2.160735 11 C 3.779959 2.502091 1.335181 2.496526 3.592213 12 H 4.270133 2.799169 2.130581 3.500059 4.486825 13 C 2.503906 1.333227 2.506644 3.766573 4.100775 14 H 2.769673 2.130477 3.500287 4.614599 4.742460 15 H 3.511414 2.129786 2.808372 4.261536 4.788459 16 H 4.629616 3.496768 2.131759 2.771194 3.966726 17 S 2.683485 3.047599 2.675795 1.880087 2.680016 18 O 3.586805 3.458107 2.952590 2.694954 3.894819 19 O 1.443699 2.410427 2.940154 2.686321 2.853350 6 7 8 9 10 6 C 0.000000 7 H 2.219338 0.000000 8 H 3.363049 4.853335 0.000000 9 H 2.156881 4.343689 2.457289 0.000000 10 H 1.079254 2.503286 4.320409 2.600107 0.000000 11 C 4.120961 4.689062 2.664483 4.260360 5.096199 12 H 4.810309 5.012706 3.744908 5.197781 5.722235 13 C 3.573474 2.694769 4.661260 5.079650 4.229691 14 H 3.942631 2.503062 5.587401 5.728799 4.392187 15 H 4.463599 3.776580 4.986732 5.701050 5.156175 16 H 4.765725 5.614570 2.482779 4.428206 5.748358 17 S 3.030236 3.585328 2.488702 3.478769 3.991897 18 O 4.265909 4.403608 3.034052 4.700415 5.280612 19 O 2.376066 2.012365 3.679475 3.847900 3.152299 11 12 13 14 15 11 C 0.000000 12 H 1.080714 0.000000 13 C 3.025671 2.816897 0.000000 14 H 4.105818 3.853815 1.080879 0.000000 15 H 2.820629 2.240339 1.081995 1.804098 0.000000 16 H 1.079798 1.801503 4.105164 5.185067 3.855867 17 S 3.683137 4.526810 4.243791 4.869469 4.899337 18 O 3.531031 4.215309 4.391612 5.082527 4.812281 19 O 4.172193 4.777257 3.422408 3.717960 4.334869 16 17 18 19 16 H 0.000000 17 S 4.029292 0.000000 18 O 3.788777 1.455179 0.000000 19 O 4.867982 1.707875 2.610614 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481950 -1.395204 -0.535757 2 6 0 -1.385245 -0.172714 -0.397650 3 6 0 -0.835477 0.831835 0.547327 4 6 0 0.466280 0.385909 1.167473 5 6 0 0.345708 -1.005281 1.694090 6 6 0 -0.158446 -1.917954 0.848097 7 1 0 -0.855535 -2.162234 -1.244713 8 1 0 0.864675 1.107061 1.902897 9 1 0 0.659712 -1.204208 2.711781 10 1 0 -0.320278 -2.962516 1.066021 11 6 0 -1.395076 2.012984 0.820171 12 1 0 -2.313770 2.355300 0.365457 13 6 0 -2.529636 -0.057643 -1.071906 14 1 0 -2.892349 -0.803550 -1.764989 15 1 0 -3.185428 0.799068 -0.990076 16 1 0 -0.969320 2.732284 1.503767 17 16 0 1.632702 0.239928 -0.299796 18 8 0 1.574996 1.502987 -1.020142 19 8 0 0.766517 -0.976943 -1.127917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3587929 1.1228405 0.9662934 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8246627050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001574 0.001102 -0.003616 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323331615724E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032389 0.000478987 0.000397975 2 6 -0.000262174 -0.000363545 0.000151895 3 6 0.000302572 0.000449717 -0.000205234 4 6 0.000000778 0.000066069 0.000648305 5 6 0.000378409 0.000154353 -0.000278433 6 6 -0.000014106 -0.000418813 0.000081519 7 1 -0.000051791 -0.000350678 -0.000047600 8 1 -0.000301623 -0.000103163 0.000127089 9 1 -0.000127249 0.000065778 -0.000059097 10 1 0.000004053 0.000133742 -0.000014282 11 6 0.000009498 -0.000109370 -0.000219291 12 1 -0.000005873 -0.000030864 -0.000018258 13 6 -0.000047527 0.000049490 -0.000041690 14 1 0.000082591 0.000083925 -0.000094150 15 1 -0.000057748 0.000003658 0.000038221 16 1 -0.000023622 -0.000069795 -0.000020165 17 16 0.000534029 0.001870393 -0.000850649 18 8 -0.000490099 -0.000290058 0.000206020 19 8 0.000102272 -0.001619828 0.000197825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870393 RMS 0.000413302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471015 RMS 0.000191274 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -3.66D-05 DEPred=-2.98D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 2.3040D+00 1.8640D-01 Trust test= 1.23D+00 RLast= 6.21D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00444 0.01099 0.01423 0.01924 0.02005 Eigenvalues --- 0.02317 0.02791 0.02869 0.02889 0.02909 Eigenvalues --- 0.03446 0.05308 0.05910 0.06355 0.07914 Eigenvalues --- 0.08787 0.09333 0.11028 0.12422 0.13065 Eigenvalues --- 0.15194 0.15965 0.16002 0.16004 0.16095 Eigenvalues --- 0.16494 0.17707 0.19002 0.19679 0.23443 Eigenvalues --- 0.25116 0.31967 0.33059 0.34874 0.35015 Eigenvalues --- 0.35210 0.35528 0.35971 0.36033 0.36056 Eigenvalues --- 0.36188 0.38601 0.43460 0.47369 0.49923 Eigenvalues --- 0.51483 0.57005 0.76520 0.89483 0.97788 Eigenvalues --- 1.23311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-6.45831998D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59405 -0.52272 -0.28220 0.21088 Iteration 1 RMS(Cart)= 0.00827465 RMS(Int)= 0.00003793 Iteration 2 RMS(Cart)= 0.00003466 RMS(Int)= 0.00003211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88423 0.00011 0.00060 0.00034 0.00094 2.88517 R2 2.86153 0.00002 0.00049 0.00001 0.00051 2.86204 R3 2.09625 -0.00035 -0.00149 0.00001 -0.00148 2.09477 R4 2.72819 -0.00011 0.00011 -0.00052 -0.00041 2.72778 R5 2.80568 -0.00026 -0.00029 -0.00037 -0.00065 2.80503 R6 2.51943 0.00014 0.00016 0.00011 0.00026 2.51970 R7 2.85217 0.00014 0.00050 0.00036 0.00087 2.85304 R8 2.52313 0.00029 0.00081 -0.00021 0.00060 2.52373 R9 2.82024 0.00017 0.00011 0.00015 0.00026 2.82050 R10 2.08695 0.00007 -0.00005 0.00021 0.00016 2.08711 R11 3.55285 -0.00024 0.00007 -0.00147 -0.00141 3.55144 R12 2.53734 -0.00030 -0.00069 0.00055 -0.00013 2.53721 R13 2.04743 -0.00014 0.00000 -0.00028 -0.00028 2.04715 R14 2.03950 0.00009 0.00055 0.00003 0.00058 2.04007 R15 2.04225 0.00001 -0.00013 -0.00002 -0.00015 2.04210 R16 2.04052 0.00007 0.00070 -0.00015 0.00055 2.04107 R17 2.04257 0.00008 0.00058 -0.00003 0.00055 2.04311 R18 2.04467 0.00001 -0.00016 0.00006 -0.00010 2.04457 R19 2.74989 0.00057 -0.00036 0.00039 0.00003 2.74992 R20 3.22742 -0.00147 -0.00257 -0.00073 -0.00332 3.22409 A1 1.89679 0.00003 -0.00081 0.00035 -0.00051 1.89629 A2 1.99583 -0.00008 0.00084 -0.00062 0.00024 1.99607 A3 1.89322 0.00004 -0.00070 0.00003 -0.00063 1.89258 A4 2.00128 0.00000 0.00028 0.00013 0.00044 2.00172 A5 1.86514 -0.00006 0.00137 -0.00054 0.00088 1.86602 A6 1.80228 0.00008 -0.00101 0.00064 -0.00041 1.80187 A7 1.96100 -0.00010 -0.00085 0.00038 -0.00044 1.96056 A8 2.13102 -0.00004 -0.00130 -0.00004 -0.00131 2.12971 A9 2.19116 0.00014 0.00206 -0.00034 0.00175 2.19291 A10 1.96166 -0.00005 0.00052 -0.00051 0.00000 1.96165 A11 2.18146 0.00007 0.00092 0.00028 0.00120 2.18266 A12 2.13991 -0.00002 -0.00140 0.00027 -0.00113 2.13878 A13 1.92913 -0.00003 -0.00298 -0.00109 -0.00413 1.92500 A14 1.97341 -0.00008 -0.00003 -0.00058 -0.00058 1.97283 A15 1.81046 0.00003 0.00395 0.00038 0.00437 1.81483 A16 1.98546 0.00007 0.00290 0.00048 0.00339 1.98885 A17 1.82671 -0.00002 -0.00003 0.00146 0.00147 1.82818 A18 1.92474 0.00003 -0.00378 -0.00050 -0.00435 1.92039 A19 2.02822 -0.00015 -0.00155 -0.00030 -0.00183 2.02639 A20 2.07052 0.00007 0.00121 -0.00007 0.00114 2.07166 A21 2.18443 0.00008 0.00032 0.00037 0.00069 2.18512 A22 2.00575 0.00001 0.00137 -0.00018 0.00120 2.00695 A23 2.07901 -0.00011 -0.00146 -0.00020 -0.00169 2.07733 A24 2.19809 0.00009 0.00025 0.00035 0.00057 2.19867 A25 2.15377 0.00002 0.00114 -0.00008 0.00106 2.15483 A26 2.15725 0.00003 -0.00018 0.00008 -0.00010 2.15714 A27 1.97202 -0.00005 -0.00096 0.00001 -0.00095 1.97108 A28 2.15648 0.00001 -0.00035 0.00011 -0.00024 2.15623 A29 2.15357 0.00001 0.00068 -0.00009 0.00059 2.15415 A30 1.97307 -0.00001 -0.00034 0.00002 -0.00033 1.97275 A31 1.86955 0.00014 0.00039 -0.00015 0.00022 1.86977 A32 1.69016 0.00015 0.00036 0.00020 0.00071 1.69087 A33 1.93724 0.00003 0.00090 0.00119 0.00210 1.93933 A34 2.03323 0.00018 -0.00001 -0.00013 0.00004 2.03327 D1 0.89356 0.00007 -0.00296 -0.00283 -0.00580 0.88776 D2 -2.25170 0.00008 -0.00194 -0.00211 -0.00404 -2.25574 D3 -3.12881 0.00003 -0.00258 -0.00285 -0.00545 -3.13426 D4 0.00912 0.00003 -0.00156 -0.00213 -0.00369 0.00542 D5 -1.12818 0.00011 -0.00378 -0.00240 -0.00624 -1.13441 D6 2.00975 0.00012 -0.00276 -0.00168 -0.00448 2.00527 D7 -0.92918 -0.00013 -0.00008 0.00008 0.00002 -0.92916 D8 2.23838 -0.00008 -0.00523 0.00140 -0.00383 2.23455 D9 3.09621 -0.00004 -0.00076 0.00051 -0.00022 3.09599 D10 -0.01941 0.00002 -0.00591 0.00184 -0.00407 -0.02348 D11 1.11061 -0.00011 -0.00059 0.00000 -0.00052 1.11010 D12 -2.00501 -0.00005 -0.00573 0.00133 -0.00436 -2.00937 D13 1.00401 -0.00004 0.00463 -0.00332 0.00131 1.00532 D14 -1.03815 -0.00006 0.00522 -0.00346 0.00176 -1.03639 D15 3.12801 -0.00008 0.00474 -0.00368 0.00106 3.12907 D16 -0.02421 0.00009 0.00547 0.00481 0.01028 -0.01393 D17 3.09878 0.00000 0.00754 0.00694 0.01450 3.11327 D18 3.12120 0.00008 0.00441 0.00406 0.00845 3.12965 D19 -0.03900 -0.00001 0.00648 0.00619 0.01267 -0.02633 D20 -0.01331 0.00011 -0.00133 0.00291 0.00158 -0.01173 D21 -3.14144 0.00005 0.00056 -0.00076 -0.00020 3.14154 D22 3.12412 0.00011 -0.00016 0.00373 0.00357 3.12769 D23 -0.00402 0.00006 0.00173 0.00006 0.00179 -0.00223 D24 -0.85275 -0.00023 -0.00682 -0.00433 -0.01114 -0.86389 D25 -3.10136 -0.00024 -0.00821 -0.00359 -0.01178 -3.11314 D26 1.09680 -0.00025 -0.00610 -0.00292 -0.00898 1.08782 D27 2.30694 -0.00015 -0.00886 -0.00640 -0.01526 2.29167 D28 0.05833 -0.00015 -0.01026 -0.00566 -0.01591 0.04242 D29 -2.02670 -0.00017 -0.00814 -0.00499 -0.01311 -2.03981 D30 -0.00658 0.00005 0.00056 -0.00090 -0.00035 -0.00693 D31 -3.12885 0.00005 0.00074 -0.00174 -0.00100 -3.12985 D32 3.11459 -0.00004 0.00286 0.00143 0.00429 3.11888 D33 -0.00768 -0.00004 0.00304 0.00059 0.00364 -0.00404 D34 0.87775 0.00019 0.00422 0.00147 0.00566 0.88341 D35 -2.25904 0.00010 0.00573 0.00156 0.00729 -2.25175 D36 3.11984 0.00012 0.00401 0.00014 0.00411 3.12395 D37 -0.01696 0.00002 0.00553 0.00023 0.00575 -0.01121 D38 -1.06130 0.00018 0.00096 0.00076 0.00166 -1.05964 D39 2.08509 0.00009 0.00247 0.00085 0.00329 2.08838 D40 0.91800 0.00012 0.00650 -0.00102 0.00546 0.92347 D41 -1.08022 0.00000 0.00522 -0.00234 0.00286 -1.07736 D42 2.94120 0.00010 0.00476 -0.00149 0.00327 2.94447 D43 0.94298 -0.00003 0.00348 -0.00281 0.00066 0.94364 D44 -1.19999 0.00019 0.00613 -0.00030 0.00584 -1.19415 D45 3.08498 0.00006 0.00485 -0.00162 0.00323 3.08821 D46 0.03645 -0.00003 -0.00155 0.00040 -0.00116 0.03529 D47 -3.13317 -0.00010 0.00396 -0.00104 0.00295 -3.13021 D48 -3.11029 0.00007 -0.00317 0.00030 -0.00292 -3.11321 D49 0.00328 0.00001 0.00234 -0.00114 0.00120 0.00448 D50 0.05519 0.00007 -0.00508 0.00418 -0.00088 0.05430 D51 -1.88769 -0.00016 -0.00595 0.00393 -0.00204 -1.88972 Item Value Threshold Converged? Maximum Force 0.001471 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.029938 0.001800 NO RMS Displacement 0.008279 0.001200 NO Predicted change in Energy=-1.148584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463370 2.247350 0.169070 2 6 0 0.546314 1.568448 -0.845382 3 6 0 0.657248 0.088811 -0.804297 4 6 0 1.663615 -0.384413 0.216814 5 6 0 2.951108 0.353088 0.055119 6 6 0 2.862732 1.691861 0.004696 7 1 0 1.401948 3.354149 0.172188 8 1 0 1.775563 -1.483006 0.236325 9 1 0 3.870482 -0.215199 -0.018010 10 1 0 3.687360 2.377650 -0.118320 11 6 0 -0.051147 -0.754811 -1.559304 12 1 0 -0.789488 -0.433227 -2.279863 13 6 0 -0.250211 2.265723 -1.656074 14 1 0 -0.313090 3.345036 -1.648561 15 1 0 -0.908552 1.808429 -2.382756 16 1 0 0.041324 -1.829429 -1.502449 17 16 0 0.967944 0.220921 1.854355 18 8 0 -0.405351 -0.253050 1.938054 19 8 0 1.021994 1.888019 1.495610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526766 0.000000 3 C 2.501313 1.484358 0.000000 4 C 2.639802 2.488030 1.509764 0.000000 5 C 2.411343 2.840957 2.463784 1.492545 0.000000 6 C 1.514529 2.470558 2.844011 2.407029 1.342634 7 H 1.108507 2.226272 3.488629 3.747975 3.379345 8 H 3.744000 3.463021 2.191833 1.104454 2.187688 9 H 3.448671 3.862129 3.321979 2.225766 1.083304 10 H 2.246264 3.324094 3.858877 3.440473 2.161250 11 C 3.780742 2.502834 1.335499 2.496438 3.584318 12 H 4.272954 2.801572 2.131399 3.500500 4.479117 13 C 2.503567 1.333367 2.507579 3.767448 4.103023 14 H 2.768485 2.130713 3.501048 4.614735 4.744393 15 H 3.511479 2.130198 2.810756 4.264079 4.791474 16 H 4.629937 3.497474 2.132234 2.770517 3.956796 17 S 2.681799 3.046667 2.680003 1.879342 2.680980 18 O 3.587955 3.459918 2.960823 2.694539 3.895980 19 O 1.443482 2.410112 2.942747 2.685320 2.855259 6 7 8 9 10 6 C 0.000000 7 H 2.219267 0.000000 8 H 3.363832 4.851986 0.000000 9 H 2.157071 4.343971 2.461850 0.000000 10 H 1.079561 2.502210 4.322662 2.601243 0.000000 11 C 4.113756 4.689681 2.662972 4.248052 5.085782 12 H 4.803532 5.015892 3.743357 5.184481 5.710995 13 C 3.574617 2.693853 4.662392 5.081175 4.228674 14 H 3.943614 2.501313 5.587956 5.730292 4.391022 15 H 4.464985 3.775632 4.989750 5.703180 5.155006 16 H 4.757238 5.614730 2.480106 4.412680 5.736628 17 S 3.029046 3.582620 2.484680 3.481477 3.992261 18 O 4.266253 4.404145 3.027385 4.702166 5.282001 19 O 2.376892 2.011305 3.676611 3.850773 3.154153 11 12 13 14 15 11 C 0.000000 12 H 1.080634 0.000000 13 C 3.028633 2.822103 0.000000 14 H 4.109176 3.860151 1.081169 0.000000 15 H 2.825494 2.247173 1.081941 1.804100 0.000000 16 H 1.080087 1.801112 4.108390 5.188646 3.861505 17 S 3.693734 4.539630 4.241253 4.865343 4.898421 18 O 3.550878 4.239204 4.391587 5.081194 4.813762 19 O 4.179555 4.787886 3.419689 3.713645 4.333020 16 17 18 19 16 H 0.000000 17 S 4.041125 0.000000 18 O 3.810715 1.455195 0.000000 19 O 4.875397 1.706117 2.610986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475463 -1.398907 -0.529201 2 6 0 -1.382187 -0.176911 -0.404344 3 6 0 -0.842138 0.831880 0.541175 4 6 0 0.462323 0.396144 1.163993 5 6 0 0.341112 -0.990536 1.702618 6 6 0 -0.157268 -1.909897 0.860561 7 1 0 -0.843715 -2.171576 -1.233588 8 1 0 0.859279 1.126521 1.891175 9 1 0 0.648191 -1.180559 2.723960 10 1 0 -0.321970 -2.952824 1.085569 11 6 0 -1.412770 2.007350 0.817231 12 1 0 -2.335120 2.342783 0.364987 13 6 0 -2.521457 -0.068955 -1.088651 14 1 0 -2.877053 -0.820919 -1.779323 15 1 0 -3.180665 0.786020 -1.017521 16 1 0 -0.993139 2.729134 1.502452 17 16 0 1.633780 0.241029 -0.297361 18 8 0 1.579869 1.499854 -1.025403 19 8 0 0.773982 -0.981862 -1.119625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590016 1.1197866 0.9668792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7822110192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002614 0.002024 -0.001502 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323501030786E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030930 0.000004522 0.000208407 2 6 -0.000109433 -0.000005787 0.000045258 3 6 -0.000111378 -0.000107042 -0.000244973 4 6 -0.000141558 -0.000049989 0.000411375 5 6 0.000199484 0.000127589 -0.000102637 6 6 0.000076466 -0.000004288 -0.000116572 7 1 -0.000023950 0.000015323 -0.000112725 8 1 -0.000025509 -0.000056798 -0.000068226 9 1 -0.000118178 0.000035122 0.000011242 10 1 -0.000025782 -0.000020846 0.000103793 11 6 0.000155787 0.000073117 0.000029637 12 1 -0.000002963 0.000065402 0.000041016 13 6 0.000101830 -0.000041207 -0.000032901 14 1 0.000030276 -0.000054413 -0.000022300 15 1 -0.000069736 -0.000047456 0.000078842 16 1 0.000005174 0.000083275 -0.000001295 17 16 0.000486916 0.001384552 -0.000542693 18 8 -0.000500904 -0.000221132 0.000087604 19 8 0.000104390 -0.001179945 0.000227147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384552 RMS 0.000288813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053222 RMS 0.000136553 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -1.69D-05 DEPred=-1.15D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 2.3040D+00 1.4045D-01 Trust test= 1.47D+00 RLast= 4.68D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00379 0.01048 0.01413 0.01992 0.02055 Eigenvalues --- 0.02268 0.02746 0.02810 0.02878 0.02899 Eigenvalues --- 0.03517 0.05430 0.05909 0.06023 0.07903 Eigenvalues --- 0.08601 0.09287 0.10974 0.12614 0.13052 Eigenvalues --- 0.15128 0.16001 0.16003 0.16006 0.16097 Eigenvalues --- 0.16462 0.17885 0.19041 0.19622 0.23797 Eigenvalues --- 0.25145 0.31618 0.32894 0.34911 0.35012 Eigenvalues --- 0.35203 0.35564 0.35984 0.36050 0.36069 Eigenvalues --- 0.36398 0.38492 0.43469 0.47414 0.49740 Eigenvalues --- 0.51684 0.57060 0.75392 0.92452 0.97125 Eigenvalues --- 1.19001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.37982734D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52477 -0.67866 0.10080 0.11329 -0.06020 Iteration 1 RMS(Cart)= 0.00465728 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88517 0.00001 0.00040 -0.00013 0.00027 2.88544 R2 2.86204 -0.00001 0.00011 -0.00011 0.00000 2.86205 R3 2.09477 0.00002 -0.00037 0.00005 -0.00032 2.09445 R4 2.72778 -0.00001 -0.00026 -0.00006 -0.00032 2.72746 R5 2.80503 -0.00019 -0.00035 0.00022 -0.00013 2.80490 R6 2.51970 -0.00013 0.00011 -0.00017 -0.00006 2.51964 R7 2.85304 0.00002 0.00038 0.00006 0.00044 2.85348 R8 2.52373 -0.00026 0.00014 -0.00026 -0.00012 2.52361 R9 2.82050 0.00012 0.00017 0.00003 0.00020 2.82070 R10 2.08711 0.00005 0.00011 0.00013 0.00024 2.08736 R11 3.55144 -0.00014 -0.00076 -0.00067 -0.00143 3.55002 R12 2.53721 -0.00012 0.00027 -0.00054 -0.00027 2.53694 R13 2.04715 -0.00012 -0.00017 -0.00022 -0.00038 2.04676 R14 2.04007 -0.00004 0.00016 -0.00015 0.00002 2.04009 R15 2.04210 -0.00001 -0.00003 0.00002 -0.00001 2.04209 R16 2.04107 -0.00008 0.00007 -0.00013 -0.00006 2.04101 R17 2.04311 -0.00006 0.00011 -0.00011 -0.00001 2.04311 R18 2.04457 0.00001 0.00000 0.00003 0.00003 2.04461 R19 2.74992 0.00055 0.00019 0.00028 0.00046 2.75038 R20 3.22409 -0.00105 -0.00109 -0.00094 -0.00203 3.22207 A1 1.89629 0.00008 -0.00008 0.00034 0.00027 1.89656 A2 1.99607 -0.00005 -0.00023 -0.00043 -0.00066 1.99541 A3 1.89258 -0.00006 -0.00014 -0.00012 -0.00026 1.89232 A4 2.00172 -0.00004 0.00020 0.00001 0.00021 2.00193 A5 1.86602 -0.00003 0.00014 -0.00033 -0.00019 1.86583 A6 1.80187 0.00010 0.00012 0.00051 0.00064 1.80251 A7 1.96056 0.00000 0.00003 0.00007 0.00009 1.96065 A8 2.12971 0.00016 -0.00032 0.00013 -0.00020 2.12952 A9 2.19291 -0.00016 0.00032 -0.00020 0.00011 2.19302 A10 1.96165 -0.00006 -0.00014 -0.00033 -0.00048 1.96118 A11 2.18266 -0.00012 0.00038 0.00015 0.00053 2.18319 A12 2.13878 0.00018 -0.00022 0.00018 -0.00003 2.13875 A13 1.92500 0.00003 -0.00122 -0.00058 -0.00179 1.92321 A14 1.97283 -0.00004 -0.00044 -0.00028 -0.00072 1.97211 A15 1.81483 -0.00005 0.00122 0.00031 0.00152 1.81635 A16 1.98885 -0.00001 0.00101 -0.00011 0.00089 1.98974 A17 1.82818 -0.00006 0.00055 0.00045 0.00099 1.82917 A18 1.92039 0.00012 -0.00104 0.00034 -0.00069 1.91970 A19 2.02639 -0.00003 -0.00053 0.00011 -0.00043 2.02596 A20 2.07166 -0.00002 0.00023 -0.00014 0.00010 2.07176 A21 2.18512 0.00005 0.00030 0.00003 0.00033 2.18545 A22 2.00695 -0.00007 0.00022 -0.00010 0.00012 2.00707 A23 2.07733 0.00003 -0.00048 0.00015 -0.00032 2.07700 A24 2.19867 0.00004 0.00026 -0.00007 0.00019 2.19886 A25 2.15483 -0.00009 0.00017 -0.00019 -0.00002 2.15482 A26 2.15714 0.00003 0.00004 0.00003 0.00007 2.15721 A27 1.97108 0.00006 -0.00020 0.00013 -0.00007 1.97101 A28 2.15623 0.00003 -0.00001 0.00003 0.00003 2.15626 A29 2.15415 -0.00006 0.00007 -0.00014 -0.00006 2.15409 A30 1.97275 0.00003 -0.00006 0.00007 0.00001 1.97276 A31 1.86977 0.00003 0.00020 -0.00047 -0.00027 1.86950 A32 1.69087 0.00013 0.00033 0.00010 0.00040 1.69127 A33 1.93933 0.00002 0.00088 0.00055 0.00143 1.94076 A34 2.03327 0.00012 0.00002 0.00004 0.00001 2.03328 D1 0.88776 0.00004 -0.00183 -0.00164 -0.00347 0.88429 D2 -2.25574 0.00002 -0.00111 -0.00269 -0.00380 -2.25954 D3 -3.13426 0.00001 -0.00181 -0.00168 -0.00348 -3.13775 D4 0.00542 0.00000 -0.00109 -0.00272 -0.00381 0.00161 D5 -1.13441 0.00007 -0.00188 -0.00138 -0.00325 -1.13766 D6 2.00527 0.00005 -0.00116 -0.00242 -0.00357 2.00169 D7 -0.92916 -0.00002 0.00010 -0.00002 0.00007 -0.92909 D8 2.23455 0.00004 -0.00035 0.00103 0.00068 2.23523 D9 3.09599 0.00001 0.00032 0.00026 0.00057 3.09656 D10 -0.02348 0.00007 -0.00013 0.00131 0.00118 -0.02230 D11 1.11010 -0.00007 -0.00002 -0.00016 -0.00020 1.10990 D12 -2.00937 -0.00001 -0.00047 0.00089 0.00041 -2.00896 D13 1.00532 -0.00004 -0.00018 -0.00129 -0.00148 1.00385 D14 -1.03639 -0.00008 -0.00010 -0.00145 -0.00156 -1.03795 D15 3.12907 -0.00007 -0.00046 -0.00157 -0.00203 3.12704 D16 -0.01393 0.00005 0.00329 0.00262 0.00591 -0.00802 D17 3.11327 0.00001 0.00513 0.00301 0.00813 3.12141 D18 3.12965 0.00006 0.00254 0.00371 0.00625 3.13591 D19 -0.02633 0.00003 0.00438 0.00410 0.00848 -0.01785 D20 -0.01173 0.00004 0.00117 -0.00048 0.00069 -0.01104 D21 3.14154 0.00010 0.00024 0.00340 0.00364 -3.13801 D22 3.12769 0.00002 0.00199 -0.00167 0.00032 3.12801 D23 -0.00223 0.00008 0.00105 0.00221 0.00326 0.00104 D24 -0.86389 -0.00005 -0.00349 -0.00207 -0.00555 -0.86944 D25 -3.11314 -0.00004 -0.00347 -0.00119 -0.00467 -3.11781 D26 1.08782 -0.00014 -0.00275 -0.00165 -0.00441 1.08341 D27 2.29167 -0.00002 -0.00528 -0.00244 -0.00772 2.28395 D28 0.04242 -0.00001 -0.00526 -0.00157 -0.00683 0.03559 D29 -2.03981 -0.00010 -0.00455 -0.00202 -0.00658 -2.04638 D30 -0.00693 -0.00001 -0.00039 -0.00137 -0.00176 -0.00869 D31 -3.12985 0.00001 -0.00118 0.00030 -0.00088 -3.13073 D32 3.11888 -0.00004 0.00163 -0.00095 0.00068 3.11956 D33 -0.00404 -0.00002 0.00083 0.00073 0.00156 -0.00248 D34 0.88341 0.00004 0.00175 0.00057 0.00232 0.88573 D35 -2.25175 0.00000 0.00198 0.00079 0.00277 -2.24898 D36 3.12395 0.00001 0.00093 -0.00041 0.00053 3.12447 D37 -0.01121 -0.00003 0.00116 -0.00018 0.00097 -0.01024 D38 -1.05964 0.00011 0.00059 0.00024 0.00085 -1.05880 D39 2.08838 0.00007 0.00082 0.00046 0.00129 2.08967 D40 0.92347 0.00004 0.00154 -0.00050 0.00105 0.92452 D41 -1.07736 -0.00003 0.00042 -0.00101 -0.00058 -1.07793 D42 2.94447 0.00004 0.00093 -0.00084 0.00009 2.94456 D43 0.94364 -0.00004 -0.00020 -0.00135 -0.00154 0.94211 D44 -1.19415 0.00006 0.00191 -0.00052 0.00138 -1.19277 D45 3.08821 -0.00002 0.00078 -0.00103 -0.00025 3.08796 D46 0.03529 0.00000 -0.00034 0.00032 -0.00001 0.03527 D47 -3.13021 -0.00006 0.00015 -0.00082 -0.00068 -3.13089 D48 -3.11321 0.00005 -0.00058 0.00008 -0.00050 -3.11371 D49 0.00448 -0.00002 -0.00010 -0.00106 -0.00116 0.00331 D50 0.05430 0.00004 0.00034 0.00182 0.00215 0.05645 D51 -1.88972 -0.00006 -0.00028 0.00213 0.00186 -1.88786 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.015132 0.001800 NO RMS Displacement 0.004658 0.001200 NO Predicted change in Energy=-2.707280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464894 2.247458 0.167982 2 6 0 0.545528 1.568312 -0.844430 3 6 0 0.657662 0.088802 -0.804555 4 6 0 1.661522 -0.383986 0.219567 5 6 0 2.950153 0.351201 0.055468 6 6 0 2.863358 1.689858 0.003109 7 1 0 1.404656 3.354156 0.168923 8 1 0 1.770781 -1.482934 0.241323 9 1 0 3.868363 -0.218527 -0.018080 10 1 0 3.688636 2.374653 -0.121163 11 6 0 -0.045489 -0.755087 -1.564044 12 1 0 -0.781480 -0.433928 -2.287184 13 6 0 -0.253929 2.265584 -1.652185 14 1 0 -0.317301 3.344860 -1.643978 15 1 0 -0.916330 1.808158 -2.375110 16 1 0 0.048626 -1.829582 -1.508198 17 16 0 0.966486 0.224815 1.855226 18 8 0 -0.407486 -0.247885 1.939258 19 8 0 1.024513 1.890423 1.495285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526909 0.000000 3 C 2.501450 1.484289 0.000000 4 C 2.639284 2.487770 1.509997 0.000000 5 C 2.411316 2.841373 2.462521 1.492648 0.000000 6 C 1.514531 2.470918 2.842675 2.406677 1.342490 7 H 1.108337 2.225809 3.488295 3.747299 3.379227 8 H 3.743631 3.462688 2.191632 1.104581 2.188495 9 H 3.448531 3.862238 3.319879 2.225758 1.083101 10 H 2.246065 3.324520 3.857324 3.440258 2.161230 11 C 3.781065 2.503064 1.335437 2.496571 3.580581 12 H 4.273625 2.802045 2.131329 3.500651 4.475437 13 C 2.503535 1.333337 2.507559 3.767310 4.104520 14 H 2.768341 2.130697 3.501014 4.614415 4.746195 15 H 3.511486 2.130149 2.810744 4.264173 4.793759 16 H 4.630082 3.497597 2.132190 2.770623 3.952180 17 S 2.680725 3.044722 2.681102 1.878587 2.681424 18 O 3.587473 3.457705 2.962500 2.693818 3.896320 19 O 1.443310 2.409865 2.944433 2.684432 2.854885 6 7 8 9 10 6 C 0.000000 7 H 2.219278 0.000000 8 H 3.364087 4.851468 0.000000 9 H 2.156946 4.343834 2.462897 0.000000 10 H 1.079569 2.502028 4.323256 2.601444 0.000000 11 C 4.110367 4.689560 2.662320 4.242185 5.081424 12 H 4.800079 5.016097 3.742699 5.178443 5.706287 13 C 3.576162 2.693014 4.662211 5.082754 4.230809 14 H 3.945696 2.500366 5.587669 5.732456 4.394064 15 H 4.467210 3.774810 4.989748 5.705815 5.158189 16 H 4.753233 5.614508 2.479275 4.405262 5.731416 17 S 3.028996 3.581674 2.483542 3.482343 3.992244 18 O 4.266374 4.403708 3.025423 4.702650 5.282164 19 O 2.376588 2.011532 3.675443 3.850380 3.153559 11 12 13 14 15 11 C 0.000000 12 H 1.080629 0.000000 13 C 3.029137 2.822924 0.000000 14 H 4.109725 3.861141 1.081166 0.000000 15 H 2.826026 2.247858 1.081959 1.804118 0.000000 16 H 1.080054 1.801041 4.108851 5.189141 3.862103 17 S 3.698068 4.544104 4.237462 4.860784 4.893640 18 O 3.558289 4.247034 4.386293 5.074991 4.806247 19 O 4.183673 4.792838 3.417854 3.710906 4.330542 16 17 18 19 16 H 0.000000 17 S 4.046681 0.000000 18 O 3.820308 1.455440 0.000000 19 O 4.879724 1.705044 2.611531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469262 -1.401552 -0.526806 2 6 0 -1.379703 -0.181630 -0.407060 3 6 0 -0.846616 0.829320 0.539995 4 6 0 0.460424 0.400406 1.162706 5 6 0 0.342469 -0.985133 1.705263 6 6 0 -0.151859 -1.907942 0.864821 7 1 0 -0.834652 -2.176754 -1.229631 8 1 0 0.854537 1.134785 1.887593 9 1 0 0.648025 -1.171218 2.727572 10 1 0 -0.313508 -2.950920 1.091839 11 6 0 -1.425539 1.999845 0.819477 12 1 0 -2.350059 2.330191 0.367934 13 6 0 -2.515874 -0.077178 -1.096982 14 1 0 -2.866437 -0.830839 -1.788372 15 1 0 -3.176017 0.777595 -1.032104 16 1 0 -1.010888 2.722781 1.506459 17 16 0 1.632815 0.246099 -0.297012 18 8 0 1.575078 1.503600 -1.027536 19 8 0 0.779885 -0.982352 -1.115912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584803 1.1192515 0.9677529 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7897993853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000638 0.000750 -0.001913 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323544593186E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023407 -0.000011725 -0.000044797 2 6 -0.000048598 0.000017639 0.000036059 3 6 -0.000069713 -0.000118872 -0.000129893 4 6 -0.000143979 -0.000186535 0.000106102 5 6 0.000129237 -0.000042672 -0.000026210 6 6 0.000105593 0.000225271 -0.000084849 7 1 0.000004491 0.000095775 -0.000064612 8 1 0.000061612 -0.000010666 -0.000073326 9 1 -0.000034317 -0.000013097 0.000024120 10 1 -0.000011944 -0.000031648 0.000074214 11 6 0.000039985 0.000085014 0.000076160 12 1 0.000015812 0.000069039 0.000014422 13 6 -0.000076464 -0.000053326 0.000075346 14 1 0.000054096 -0.000045833 -0.000047658 15 1 0.000008505 -0.000041352 0.000002333 16 1 0.000019412 0.000069834 -0.000007261 17 16 0.000290840 0.000995092 -0.000228357 18 8 -0.000337574 -0.000111048 0.000034365 19 8 0.000016411 -0.000890889 0.000263842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995092 RMS 0.000205001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745223 RMS 0.000103959 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -4.36D-06 DEPred=-2.71D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 2.3040D+00 7.3780D-02 Trust test= 1.61D+00 RLast= 2.46D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00317 0.01130 0.01405 0.01924 0.02064 Eigenvalues --- 0.02139 0.02645 0.02802 0.02888 0.03018 Eigenvalues --- 0.03664 0.05298 0.05920 0.06168 0.07905 Eigenvalues --- 0.08685 0.09221 0.11000 0.12597 0.13108 Eigenvalues --- 0.15096 0.16002 0.16003 0.16039 0.16096 Eigenvalues --- 0.16405 0.17646 0.18952 0.19723 0.23855 Eigenvalues --- 0.25095 0.31057 0.32885 0.34854 0.34946 Eigenvalues --- 0.35110 0.35551 0.35984 0.36025 0.36058 Eigenvalues --- 0.36240 0.38394 0.43810 0.47598 0.48673 Eigenvalues --- 0.52320 0.57074 0.71390 0.84967 0.93555 Eigenvalues --- 1.10923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.53030019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54358 -0.48094 -0.16712 0.10560 -0.00112 Iteration 1 RMS(Cart)= 0.00327677 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88544 0.00001 0.00015 0.00000 0.00015 2.88559 R2 2.86205 0.00005 -0.00004 0.00007 0.00003 2.86208 R3 2.09445 0.00010 -0.00016 0.00021 0.00006 2.09451 R4 2.72746 0.00012 -0.00029 0.00021 -0.00008 2.72738 R5 2.80490 -0.00013 -0.00006 0.00012 0.00005 2.80495 R6 2.51964 -0.00008 -0.00005 0.00005 0.00000 2.51964 R7 2.85348 0.00000 0.00020 -0.00001 0.00019 2.85367 R8 2.52361 -0.00023 -0.00018 0.00004 -0.00014 2.52347 R9 2.82070 0.00012 0.00016 0.00010 0.00026 2.82095 R10 2.08736 0.00002 0.00017 -0.00005 0.00011 2.08747 R11 3.55002 0.00005 -0.00080 -0.00029 -0.00109 3.54893 R12 2.53694 0.00012 -0.00025 0.00050 0.00025 2.53718 R13 2.04676 -0.00002 -0.00029 0.00006 -0.00023 2.04653 R14 2.04009 -0.00004 -0.00002 -0.00005 -0.00007 2.04002 R15 2.04209 0.00000 0.00001 0.00005 0.00006 2.04215 R16 2.04101 -0.00007 -0.00012 -0.00006 -0.00017 2.04083 R17 2.04311 -0.00005 -0.00006 -0.00004 -0.00010 2.04301 R18 2.04461 0.00001 0.00004 0.00005 0.00009 2.04470 R19 2.75038 0.00036 0.00040 0.00016 0.00056 2.75095 R20 3.22207 -0.00075 -0.00110 -0.00080 -0.00191 3.22016 A1 1.89656 0.00009 0.00017 0.00039 0.00056 1.89711 A2 1.99541 0.00000 -0.00058 0.00013 -0.00046 1.99495 A3 1.89232 -0.00010 -0.00022 -0.00033 -0.00055 1.89177 A4 2.00193 -0.00005 0.00021 -0.00024 -0.00003 2.00190 A5 1.86583 -0.00003 -0.00001 -0.00045 -0.00046 1.86537 A6 1.80251 0.00008 0.00045 0.00043 0.00088 1.80338 A7 1.96065 0.00002 0.00006 0.00012 0.00017 1.96082 A8 2.12952 0.00017 0.00003 0.00037 0.00040 2.12992 A9 2.19302 -0.00019 -0.00009 -0.00049 -0.00057 2.19244 A10 1.96118 0.00000 -0.00026 -0.00008 -0.00034 1.96083 A11 2.18319 -0.00019 0.00018 -0.00038 -0.00019 2.18300 A12 2.13875 0.00019 0.00009 0.00047 0.00056 2.13931 A13 1.92321 0.00005 -0.00082 -0.00018 -0.00101 1.92220 A14 1.97211 0.00001 -0.00060 0.00011 -0.00049 1.97162 A15 1.81635 -0.00008 0.00082 -0.00021 0.00061 1.81696 A16 1.98974 -0.00004 0.00043 -0.00020 0.00023 1.98997 A17 1.82917 -0.00006 0.00024 0.00045 0.00069 1.82986 A18 1.91970 0.00012 0.00006 0.00005 0.00011 1.91981 A19 2.02596 -0.00002 -0.00016 -0.00002 -0.00018 2.02578 A20 2.07176 -0.00002 -0.00004 -0.00014 -0.00018 2.07158 A21 2.18545 0.00004 0.00020 0.00016 0.00036 2.18580 A22 2.00707 -0.00009 0.00004 -0.00013 -0.00009 2.00699 A23 2.07700 0.00006 -0.00015 0.00008 -0.00006 2.07694 A24 2.19886 0.00003 0.00008 0.00003 0.00011 2.19897 A25 2.15482 -0.00009 -0.00018 -0.00012 -0.00031 2.15451 A26 2.15721 0.00003 0.00009 0.00008 0.00017 2.15738 A27 1.97101 0.00006 0.00008 0.00007 0.00015 1.97116 A28 2.15626 0.00003 0.00007 0.00009 0.00016 2.15642 A29 2.15409 -0.00006 -0.00013 -0.00011 -0.00024 2.15385 A30 1.97276 0.00003 0.00005 0.00005 0.00010 1.97285 A31 1.86950 0.00001 0.00017 -0.00028 -0.00011 1.86940 A32 1.69127 0.00010 0.00029 0.00004 0.00033 1.69160 A33 1.94076 -0.00002 0.00084 0.00006 0.00091 1.94167 A34 2.03328 0.00010 -0.00004 0.00027 0.00023 2.03351 D1 0.88429 0.00001 -0.00164 -0.00111 -0.00276 0.88154 D2 -2.25954 0.00000 -0.00113 -0.00181 -0.00295 -2.26249 D3 -3.13775 0.00001 -0.00169 -0.00100 -0.00269 -3.14043 D4 0.00161 0.00000 -0.00118 -0.00169 -0.00288 -0.00127 D5 -1.13766 0.00005 -0.00161 -0.00060 -0.00222 -1.13988 D6 2.00169 0.00004 -0.00110 -0.00130 -0.00241 1.99929 D7 -0.92909 0.00003 0.00008 0.00034 0.00043 -0.92867 D8 2.23523 0.00006 0.00097 0.00082 0.00179 2.23702 D9 3.09656 0.00000 0.00057 0.00003 0.00059 3.09715 D10 -0.02230 0.00004 0.00145 0.00050 0.00195 -0.02035 D11 1.10990 -0.00005 -0.00008 -0.00009 -0.00017 1.10972 D12 -2.00896 -0.00002 0.00080 0.00039 0.00119 -2.00778 D13 1.00385 -0.00004 -0.00031 -0.00125 -0.00156 1.00228 D14 -1.03795 -0.00008 -0.00040 -0.00130 -0.00169 -1.03964 D15 3.12704 -0.00004 -0.00085 -0.00103 -0.00188 3.12516 D16 -0.00802 0.00003 0.00276 0.00153 0.00430 -0.00373 D17 3.12141 0.00001 0.00374 0.00233 0.00606 3.12747 D18 3.13591 0.00004 0.00224 0.00226 0.00449 3.14040 D19 -0.01785 0.00001 0.00321 0.00305 0.00626 -0.01159 D20 -0.01104 0.00006 0.00091 0.00168 0.00259 -0.00845 D21 -3.13801 0.00000 0.00164 -0.00076 0.00087 -3.13714 D22 3.12801 0.00006 0.00149 0.00088 0.00237 3.13038 D23 0.00104 -0.00001 0.00222 -0.00156 0.00066 0.00169 D24 -0.86944 -0.00001 -0.00254 -0.00113 -0.00367 -0.87311 D25 -3.11781 0.00000 -0.00193 -0.00080 -0.00273 -3.12054 D26 1.08341 -0.00009 -0.00220 -0.00079 -0.00299 1.08041 D27 2.28395 0.00002 -0.00348 -0.00189 -0.00538 2.27858 D28 0.03559 0.00002 -0.00288 -0.00156 -0.00445 0.03114 D29 -2.04638 -0.00007 -0.00315 -0.00156 -0.00471 -2.05109 D30 -0.00869 0.00002 -0.00133 0.00058 -0.00075 -0.00944 D31 -3.13073 0.00000 -0.00041 -0.00110 -0.00152 -3.13225 D32 3.11956 -0.00001 -0.00027 0.00145 0.00118 3.12074 D33 -0.00248 -0.00003 0.00065 -0.00024 0.00042 -0.00207 D34 0.88573 -0.00003 0.00107 0.00025 0.00132 0.88705 D35 -2.24898 -0.00005 0.00100 0.00020 0.00120 -2.24778 D36 3.12447 -0.00001 -0.00011 0.00009 -0.00002 3.12445 D37 -0.01024 -0.00003 -0.00018 0.00003 -0.00015 -0.01039 D38 -1.05880 0.00008 0.00036 0.00034 0.00071 -1.05809 D39 2.08967 0.00005 0.00030 0.00029 0.00058 2.09026 D40 0.92452 0.00001 0.00111 -0.00095 0.00016 0.92468 D41 -1.07793 -0.00001 0.00003 -0.00095 -0.00092 -1.07886 D42 2.94456 0.00001 0.00063 -0.00105 -0.00042 2.94414 D43 0.94211 -0.00001 -0.00045 -0.00106 -0.00151 0.94060 D44 -1.19277 -0.00001 0.00132 -0.00098 0.00033 -1.19243 D45 3.08796 -0.00002 0.00024 -0.00099 -0.00075 3.08721 D46 0.03527 0.00000 -0.00002 0.00001 -0.00001 0.03526 D47 -3.13089 -0.00003 -0.00098 -0.00050 -0.00148 -3.13238 D48 -3.11371 0.00002 0.00005 0.00007 0.00012 -3.11359 D49 0.00331 -0.00001 -0.00091 -0.00045 -0.00135 0.00196 D50 0.05645 0.00002 0.00055 0.00156 0.00212 0.05857 D51 -1.88786 -0.00003 -0.00001 0.00184 0.00182 -1.88604 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.010356 0.001800 NO RMS Displacement 0.003277 0.001200 NO Predicted change in Energy=-1.722236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466165 2.247640 0.167210 2 6 0 0.544745 1.568176 -0.843239 3 6 0 0.657794 0.088681 -0.804318 4 6 0 1.660247 -0.383781 0.221480 5 6 0 2.949688 0.349891 0.055735 6 6 0 2.864075 1.688701 0.002007 7 1 0 1.406804 3.354415 0.166433 8 1 0 1.768074 -1.482908 0.244355 9 1 0 3.867035 -0.221010 -0.017655 10 1 0 3.689932 2.372740 -0.122241 11 6 0 -0.042093 -0.754763 -1.567180 12 1 0 -0.776110 -0.432967 -2.292088 13 6 0 -0.257478 2.264715 -1.648879 14 1 0 -0.320405 3.343972 -1.642068 15 1 0 -0.921715 1.806404 -2.369629 16 1 0 0.053295 -1.829150 -1.513209 17 16 0 0.965509 0.227528 1.855666 18 8 0 -0.409255 -0.243794 1.939675 19 8 0 1.026855 1.891863 1.495160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526988 0.000000 3 C 2.501686 1.484318 0.000000 4 C 2.639126 2.487590 1.510097 0.000000 5 C 2.411373 2.841852 2.461849 1.492784 0.000000 6 C 1.514548 2.471489 2.842164 2.406772 1.342620 7 H 1.108366 2.225586 3.488322 3.747181 3.379335 8 H 3.743540 3.462442 2.191421 1.104640 2.188823 9 H 3.448563 3.862692 3.318731 2.225667 1.082977 10 H 2.246013 3.325562 3.856944 3.440374 2.161378 11 C 3.781187 2.502901 1.335365 2.496977 3.578390 12 H 4.273359 2.801499 2.131117 3.500897 4.472887 13 C 2.503880 1.333336 2.507216 3.767020 4.105871 14 H 2.768983 2.130743 3.500803 4.614319 4.747691 15 H 3.511725 2.130053 2.809915 4.263482 4.794954 16 H 4.630359 3.497457 2.132141 2.771378 3.949545 17 S 2.679999 3.042773 2.681321 1.878011 2.681734 18 O 3.586931 3.455135 2.962875 2.693442 3.896690 19 O 1.443268 2.409422 2.945381 2.683654 2.854280 6 7 8 9 10 6 C 0.000000 7 H 2.219296 0.000000 8 H 3.364381 4.851420 0.000000 9 H 2.157154 4.343995 2.463062 0.000000 10 H 1.079531 2.501938 4.323651 2.601893 0.000000 11 C 4.108366 4.689356 2.662435 4.238774 5.079088 12 H 4.797426 5.015347 3.742832 5.174628 5.703137 13 C 3.577891 2.693072 4.661746 5.084420 4.233715 14 H 3.947634 2.500807 5.587407 5.734324 4.397269 15 H 4.468860 3.774910 4.988732 5.707391 5.161277 16 H 4.750962 5.614493 2.479795 4.400842 5.728508 17 S 3.029131 3.581294 2.483148 3.482725 3.992059 18 O 4.266589 4.403358 3.024942 4.703011 5.282147 19 O 2.376165 2.012197 3.674642 3.849606 3.152652 11 12 13 14 15 11 C 0.000000 12 H 1.080660 0.000000 13 C 3.028252 2.821380 0.000000 14 H 4.108856 3.859464 1.081112 0.000000 15 H 2.824399 2.245439 1.082007 1.804172 0.000000 16 H 1.079963 1.801081 4.107885 5.188203 3.860227 17 S 3.700815 4.546796 4.234107 4.857978 4.889538 18 O 3.562854 4.251845 4.381024 5.070389 4.799586 19 O 4.186312 4.795703 3.416652 3.710247 4.329068 16 17 18 19 16 H 0.000000 17 S 4.051096 0.000000 18 O 3.827495 1.455739 0.000000 19 O 4.883036 1.704036 2.611711 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463563 -1.403667 -0.526067 2 6 0 -1.377426 -0.185937 -0.409097 3 6 0 -0.850153 0.826293 0.539888 4 6 0 0.458937 0.402844 1.162276 5 6 0 0.344854 -0.982557 1.706386 6 6 0 -0.145896 -1.907816 0.866333 7 1 0 -0.826485 -2.180561 -1.228347 8 1 0 0.850076 1.139528 1.886525 9 1 0 0.650213 -1.166310 2.729044 10 1 0 -0.303365 -2.951313 1.093717 11 6 0 -1.436565 1.992301 0.822283 12 1 0 -2.363235 2.317550 0.371371 13 6 0 -2.511540 -0.083554 -1.102702 14 1 0 -2.859496 -0.838526 -1.793894 15 1 0 -3.173191 0.770275 -1.039978 16 1 0 -1.027089 2.715915 1.511508 17 16 0 1.631625 0.251631 -0.296785 18 8 0 1.569250 1.508617 -1.028408 19 8 0 0.785087 -0.981130 -1.113739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3579940 1.1191378 0.9684680 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7995596905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000051 0.000448 -0.001859 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323567169984E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033048 -0.000003306 -0.000245352 2 6 -0.000023214 0.000017759 0.000023779 3 6 -0.000019608 -0.000036883 -0.000042498 4 6 -0.000106924 -0.000253133 -0.000162177 5 6 0.000028149 0.000092595 0.000026729 6 6 0.000087326 0.000062469 -0.000019754 7 1 0.000006815 0.000062275 -0.000001692 8 1 0.000093987 0.000006588 -0.000048680 9 1 0.000018108 -0.000014530 0.000020869 10 1 -0.000003204 -0.000037597 0.000021432 11 6 0.000027992 0.000064841 0.000039920 12 1 0.000002068 0.000043754 0.000020817 13 6 0.000023878 -0.000033898 -0.000002692 14 1 -0.000000941 -0.000027179 0.000008371 15 1 -0.000004392 -0.000022950 0.000019108 16 1 0.000004054 0.000032258 0.000013918 17 16 0.000046010 0.000620426 0.000060123 18 8 -0.000113660 -0.000011089 -0.000013180 19 8 -0.000033396 -0.000562400 0.000280961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620426 RMS 0.000133900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470201 RMS 0.000067204 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -2.26D-06 DEPred=-1.72D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 2.3040D+00 5.4114D-02 Trust test= 1.31D+00 RLast= 1.80D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00303 0.01121 0.01446 0.01809 0.02015 Eigenvalues --- 0.02146 0.02689 0.02805 0.02888 0.03081 Eigenvalues --- 0.03820 0.05191 0.05919 0.06347 0.07932 Eigenvalues --- 0.08952 0.09154 0.10930 0.12208 0.13080 Eigenvalues --- 0.15131 0.15920 0.16002 0.16004 0.16096 Eigenvalues --- 0.16357 0.17296 0.18843 0.19817 0.23129 Eigenvalues --- 0.25163 0.31201 0.32954 0.34239 0.34969 Eigenvalues --- 0.35062 0.35383 0.35934 0.35984 0.36056 Eigenvalues --- 0.36153 0.38641 0.43748 0.45131 0.47899 Eigenvalues --- 0.51697 0.57089 0.63960 0.77797 0.94228 Eigenvalues --- 1.09848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.95939908D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38092 -0.16443 -0.41363 0.20462 -0.00749 Iteration 1 RMS(Cart)= 0.00136296 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88559 -0.00004 -0.00007 -0.00014 -0.00021 2.88538 R2 2.86208 0.00005 -0.00008 0.00003 -0.00006 2.86202 R3 2.09451 0.00006 0.00023 -0.00006 0.00018 2.09469 R4 2.72738 0.00020 -0.00001 0.00030 0.00028 2.72766 R5 2.80495 -0.00008 0.00012 -0.00009 0.00003 2.80498 R6 2.51964 -0.00007 -0.00006 0.00002 -0.00004 2.51960 R7 2.85367 -0.00002 0.00000 -0.00015 -0.00015 2.85352 R8 2.52347 -0.00015 -0.00018 -0.00001 -0.00020 2.52328 R9 2.82095 0.00009 0.00009 0.00007 0.00016 2.82111 R10 2.08747 0.00000 0.00006 -0.00008 -0.00002 2.08745 R11 3.54893 0.00020 -0.00045 0.00031 -0.00014 3.54878 R12 2.53718 0.00000 0.00007 -0.00005 0.00001 2.53720 R13 2.04653 0.00002 -0.00011 0.00008 -0.00003 2.04650 R14 2.04002 -0.00003 -0.00013 0.00000 -0.00013 2.03989 R15 2.04215 0.00000 0.00005 0.00000 0.00005 2.04220 R16 2.04083 -0.00003 -0.00018 0.00001 -0.00017 2.04067 R17 2.04301 -0.00003 -0.00014 0.00001 -0.00013 2.04288 R18 2.04470 0.00000 0.00006 0.00000 0.00006 2.04476 R19 2.75095 0.00011 0.00030 0.00001 0.00031 2.75126 R20 3.22016 -0.00047 -0.00052 -0.00062 -0.00114 3.21902 A1 1.89711 0.00006 0.00037 0.00017 0.00053 1.89765 A2 1.99495 0.00001 -0.00035 0.00022 -0.00013 1.99482 A3 1.89177 -0.00005 -0.00014 -0.00021 -0.00034 1.89143 A4 2.00190 -0.00003 -0.00006 0.00001 -0.00005 2.00185 A5 1.86537 -0.00002 -0.00039 -0.00013 -0.00053 1.86484 A6 1.80338 0.00003 0.00054 -0.00011 0.00043 1.80382 A7 1.96082 0.00001 0.00017 -0.00001 0.00016 1.96099 A8 2.12992 0.00009 0.00035 0.00004 0.00039 2.13031 A9 2.19244 -0.00010 -0.00052 -0.00003 -0.00056 2.19188 A10 1.96083 0.00001 -0.00023 0.00015 -0.00007 1.96076 A11 2.18300 -0.00012 -0.00018 -0.00020 -0.00038 2.18262 A12 2.13931 0.00010 0.00042 0.00004 0.00045 2.13976 A13 1.92220 0.00003 0.00001 -0.00006 -0.00005 1.92215 A14 1.97162 0.00003 -0.00022 0.00022 0.00000 1.97162 A15 1.81696 -0.00006 -0.00028 0.00000 -0.00028 1.81668 A16 1.98997 -0.00003 -0.00037 -0.00004 -0.00041 1.98957 A17 1.82986 -0.00005 0.00022 -0.00024 -0.00003 1.82983 A18 1.91981 0.00008 0.00070 0.00010 0.00080 1.92061 A19 2.02578 0.00000 0.00019 0.00003 0.00022 2.02600 A20 2.07158 -0.00001 -0.00026 0.00001 -0.00025 2.07132 A21 2.18580 0.00000 0.00007 -0.00004 0.00004 2.18584 A22 2.00699 -0.00004 -0.00024 0.00004 -0.00019 2.00679 A23 2.07694 0.00005 0.00023 0.00002 0.00024 2.07719 A24 2.19897 0.00000 -0.00002 -0.00005 -0.00008 2.19889 A25 2.15451 -0.00005 -0.00031 -0.00004 -0.00036 2.15416 A26 2.15738 0.00001 0.00009 -0.00002 0.00007 2.15745 A27 1.97116 0.00004 0.00022 0.00006 0.00027 1.97144 A28 2.15642 0.00001 0.00011 -0.00001 0.00010 2.15653 A29 2.15385 -0.00003 -0.00021 -0.00002 -0.00024 2.15361 A30 1.97285 0.00002 0.00010 0.00003 0.00013 1.97298 A31 1.86940 -0.00001 -0.00016 -0.00008 -0.00024 1.86915 A32 1.69160 0.00004 0.00007 0.00011 0.00018 1.69179 A33 1.94167 -0.00002 0.00025 -0.00016 0.00009 1.94176 A34 2.03351 0.00006 0.00009 0.00009 0.00018 2.03369 D1 0.88154 -0.00001 -0.00070 -0.00044 -0.00115 0.88039 D2 -2.26249 -0.00002 -0.00123 -0.00066 -0.00190 -2.26438 D3 -3.14043 0.00001 -0.00074 -0.00012 -0.00086 -3.14129 D4 -0.00127 0.00000 -0.00128 -0.00034 -0.00161 -0.00288 D5 -1.13988 0.00002 -0.00036 -0.00026 -0.00062 -1.14050 D6 1.99929 0.00001 -0.00089 -0.00048 -0.00137 1.99792 D7 -0.92867 0.00003 0.00017 0.00021 0.00038 -0.92829 D8 2.23702 0.00004 0.00152 -0.00002 0.00151 2.23853 D9 3.09715 -0.00001 0.00037 -0.00024 0.00013 3.09728 D10 -0.02035 0.00000 0.00172 -0.00046 0.00126 -0.01909 D11 1.10972 -0.00002 -0.00001 -0.00002 -0.00004 1.10969 D12 -2.00778 -0.00001 0.00134 -0.00024 0.00109 -2.00668 D13 1.00228 -0.00001 -0.00120 0.00012 -0.00108 1.00120 D14 -1.03964 -0.00004 -0.00135 0.00010 -0.00125 -1.04089 D15 3.12516 -0.00001 -0.00138 0.00021 -0.00116 3.12399 D16 -0.00373 0.00001 0.00097 0.00042 0.00139 -0.00233 D17 3.12747 0.00000 0.00133 -0.00004 0.00129 3.12876 D18 3.14040 0.00002 0.00152 0.00065 0.00217 -3.14061 D19 -0.01159 0.00000 0.00188 0.00019 0.00207 -0.00952 D20 -0.00845 0.00000 0.00079 -0.00011 0.00069 -0.00776 D21 -3.13714 0.00002 0.00118 0.00005 0.00123 -3.13590 D22 3.13038 -0.00001 0.00019 -0.00036 -0.00017 3.13022 D23 0.00169 0.00001 0.00058 -0.00020 0.00038 0.00207 D24 -0.87311 0.00003 -0.00049 -0.00015 -0.00064 -0.87374 D25 -3.12054 0.00002 0.00017 -0.00022 -0.00004 -3.12059 D26 1.08041 -0.00005 -0.00038 -0.00045 -0.00083 1.07959 D27 2.27858 0.00004 -0.00083 0.00031 -0.00053 2.27805 D28 0.03114 0.00004 -0.00017 0.00024 0.00007 0.03121 D29 -2.05109 -0.00004 -0.00072 0.00001 -0.00072 -2.05180 D30 -0.00944 0.00000 -0.00057 0.00017 -0.00041 -0.00985 D31 -3.13225 0.00001 -0.00058 0.00073 0.00015 -3.13210 D32 3.12074 -0.00002 -0.00018 -0.00034 -0.00053 3.12021 D33 -0.00207 0.00000 -0.00019 0.00022 0.00003 -0.00203 D34 0.88705 -0.00005 -0.00007 -0.00014 -0.00021 0.88685 D35 -2.24778 -0.00005 -0.00031 -0.00018 -0.00049 -2.24827 D36 3.12445 -0.00001 -0.00066 0.00007 -0.00058 3.12387 D37 -0.01039 -0.00001 -0.00090 0.00004 -0.00086 -0.01125 D38 -1.05809 0.00003 0.00014 0.00001 0.00015 -1.05794 D39 2.09026 0.00003 -0.00010 -0.00003 -0.00013 2.09012 D40 0.92468 0.00000 -0.00080 0.00011 -0.00069 0.92400 D41 -1.07886 0.00001 -0.00105 0.00026 -0.00079 -1.07965 D42 2.94414 -0.00002 -0.00081 -0.00006 -0.00087 2.94327 D43 0.94060 0.00000 -0.00106 0.00009 -0.00097 0.93962 D44 -1.19243 -0.00004 -0.00074 -0.00020 -0.00094 -1.19337 D45 3.08721 -0.00003 -0.00099 -0.00005 -0.00104 3.08617 D46 0.03526 0.00001 0.00022 0.00000 0.00022 0.03549 D47 -3.13238 0.00000 -0.00124 0.00025 -0.00099 -3.13337 D48 -3.11359 0.00001 0.00048 0.00005 0.00053 -3.11306 D49 0.00196 0.00000 -0.00098 0.00029 -0.00069 0.00127 D50 0.05857 0.00001 0.00149 -0.00013 0.00136 0.05993 D51 -1.88604 0.00001 0.00157 -0.00005 0.00151 -1.88453 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005003 0.001800 NO RMS Displacement 0.001363 0.001200 NO Predicted change in Energy=-6.637710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466971 2.247698 0.166516 2 6 0 0.544976 1.568066 -0.843127 3 6 0 0.658274 0.088568 -0.804504 4 6 0 1.660196 -0.383834 0.221723 5 6 0 2.949888 0.349622 0.056229 6 6 0 2.864787 1.688445 0.001865 7 1 0 1.407848 3.354580 0.165108 8 1 0 1.768234 -1.482931 0.244477 9 1 0 3.867054 -0.221658 -0.016221 10 1 0 3.691045 2.372058 -0.121448 11 6 0 -0.041286 -0.754362 -1.568052 12 1 0 -0.775160 -0.431777 -2.292794 13 6 0 -0.258856 2.263922 -1.647714 14 1 0 -0.322506 3.343070 -1.641132 15 1 0 -0.924181 1.804781 -2.366982 16 1 0 0.053824 -1.828710 -1.514551 17 16 0 0.964761 0.228472 1.855153 18 8 0 -0.410613 -0.241804 1.937897 19 8 0 1.027905 1.892147 1.494770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526877 0.000000 3 C 2.501742 1.484332 0.000000 4 C 2.639194 2.487475 1.510017 0.000000 5 C 2.411204 2.842015 2.461809 1.492867 0.000000 6 C 1.514518 2.471847 2.842276 2.407014 1.342626 7 H 1.108460 2.225470 3.488386 3.747349 3.379278 8 H 3.743586 3.462344 2.191342 1.104629 2.188605 9 H 3.448408 3.863042 3.318720 2.225566 1.082960 10 H 2.246084 3.326406 3.857278 3.440502 2.161280 11 C 3.780997 2.502577 1.335261 2.497124 3.578295 12 H 4.272580 2.800654 2.130845 3.500864 4.472636 13 C 2.504031 1.333312 2.506849 3.766718 4.106581 14 H 2.769415 2.130723 3.500523 4.614233 4.748720 15 H 3.511751 2.129927 2.809072 4.262678 4.795607 16 H 4.630343 3.497159 2.132014 2.771776 3.949642 17 S 2.679737 3.041619 2.680911 1.877936 2.681704 18 O 3.586187 3.452951 2.961829 2.693265 3.896592 19 O 1.443418 2.409151 2.945536 2.683380 2.853560 6 7 8 9 10 6 C 0.000000 7 H 2.219308 0.000000 8 H 3.364359 4.851566 0.000000 9 H 2.157165 4.343968 2.462482 0.000000 10 H 1.079461 2.502090 4.323430 2.601811 0.000000 11 C 4.108188 4.689055 2.662788 4.238760 5.079121 12 H 4.796876 5.014310 3.743196 5.174658 5.702914 13 C 3.579027 2.693281 4.661372 5.085569 4.235907 14 H 3.949185 2.501352 5.587218 5.735856 4.400103 15 H 4.470039 3.775144 4.987771 5.708631 5.163772 16 H 4.750938 5.614368 2.480513 4.400947 5.728575 17 S 3.029240 3.581219 2.483696 3.482522 3.991809 18 O 4.266418 4.402676 3.025796 4.702916 5.281740 19 O 2.375793 2.012726 3.674571 3.848640 3.151950 11 12 13 14 15 11 C 0.000000 12 H 1.080686 0.000000 13 C 3.027164 2.819484 0.000000 14 H 4.107722 3.857335 1.081044 0.000000 15 H 2.822588 2.242744 1.082041 1.804218 0.000000 16 H 1.079875 1.801193 4.106718 5.186999 3.858158 17 S 3.700869 4.546286 4.232065 4.856109 4.886643 18 O 3.562415 4.250615 4.377019 5.066413 4.794189 19 O 4.186652 4.795550 3.416017 3.709808 4.327978 16 17 18 19 16 H 0.000000 17 S 4.051754 0.000000 18 O 3.827972 1.455905 0.000000 19 O 4.883607 1.703431 2.611406 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460580 -1.404484 -0.526718 2 6 0 -1.376477 -0.188491 -0.409050 3 6 0 -0.851711 0.823734 0.541351 4 6 0 0.458565 0.402786 1.162747 5 6 0 0.347903 -0.983493 1.705550 6 6 0 -0.141244 -1.909210 0.865057 7 1 0 -0.822317 -2.181590 -1.229525 8 1 0 0.847965 1.139393 1.887993 9 1 0 0.654589 -1.167379 2.727770 10 1 0 -0.295314 -2.953350 1.091490 11 6 0 -1.441452 1.987594 0.825182 12 1 0 -2.368892 2.310579 0.374166 13 6 0 -2.509946 -0.086395 -1.103706 14 1 0 -2.856531 -0.840797 -1.796103 15 1 0 -3.172095 0.767083 -1.040891 16 1 0 -1.034114 2.711564 1.515163 17 16 0 1.630472 0.255587 -0.297256 18 8 0 1.563694 1.512992 -1.028100 19 8 0 0.787407 -0.978884 -1.113957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576173 1.1196160 0.9689547 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8177395201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000481 -0.000097 -0.001140 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323577755028E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013329 0.000069142 -0.000258017 2 6 -0.000026492 -0.000009751 0.000013692 3 6 0.000041223 0.000061117 0.000018419 4 6 -0.000002518 -0.000226637 -0.000239540 5 6 0.000014758 0.000058456 0.000029259 6 6 0.000048452 0.000006602 0.000023375 7 1 0.000002725 0.000003688 0.000034253 8 1 0.000059569 0.000003780 -0.000005066 9 1 0.000033990 -0.000010944 0.000009785 10 1 0.000007641 -0.000007236 -0.000016759 11 6 -0.000055144 -0.000002465 0.000003409 12 1 0.000008388 0.000011486 -0.000004267 13 6 -0.000008633 -0.000004416 0.000001920 14 1 0.000000447 0.000004363 0.000002862 15 1 0.000010663 -0.000002833 -0.000000842 16 1 0.000007549 -0.000009809 0.000000480 17 16 -0.000096982 0.000385988 0.000165224 18 8 0.000001635 0.000020775 -0.000010813 19 8 -0.000033941 -0.000351305 0.000232627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385988 RMS 0.000099966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283131 RMS 0.000045445 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -1.06D-06 DEPred=-6.64D-07 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-03 DXNew= 2.3040D+00 2.2046D-02 Trust test= 1.59D+00 RLast= 7.35D-03 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00313 0.01025 0.01422 0.01972 0.02005 Eigenvalues --- 0.02121 0.02706 0.02813 0.02893 0.03161 Eigenvalues --- 0.03890 0.05262 0.05925 0.06166 0.07880 Eigenvalues --- 0.08528 0.09198 0.10952 0.12207 0.13031 Eigenvalues --- 0.15166 0.15654 0.16003 0.16005 0.16094 Eigenvalues --- 0.16248 0.16999 0.18604 0.19595 0.21856 Eigenvalues --- 0.25278 0.31373 0.32604 0.32913 0.34954 Eigenvalues --- 0.35148 0.35354 0.35813 0.35984 0.36055 Eigenvalues --- 0.36123 0.38040 0.38782 0.44082 0.48066 Eigenvalues --- 0.51034 0.57040 0.58792 0.76474 0.99642 Eigenvalues --- 1.09505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.49954771D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.36133 -1.59675 -0.16129 0.59027 -0.19356 Iteration 1 RMS(Cart)= 0.00085060 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88538 -0.00001 -0.00025 -0.00006 -0.00030 2.88508 R2 2.86202 0.00005 0.00001 -0.00004 -0.00003 2.86199 R3 2.09469 0.00000 0.00007 -0.00007 0.00001 2.09469 R4 2.72766 0.00019 0.00045 0.00018 0.00063 2.72830 R5 2.80498 -0.00001 -0.00005 0.00011 0.00006 2.80504 R6 2.51960 -0.00001 0.00001 -0.00004 -0.00003 2.51957 R7 2.85352 0.00002 -0.00026 0.00002 -0.00024 2.85328 R8 2.52328 0.00002 -0.00007 0.00006 -0.00002 2.52326 R9 2.82111 0.00006 0.00013 0.00001 0.00013 2.82124 R10 2.08745 0.00000 -0.00012 -0.00002 -0.00014 2.08731 R11 3.54878 0.00026 0.00036 0.00029 0.00065 3.54943 R12 2.53720 0.00000 0.00004 -0.00008 -0.00004 2.53716 R13 2.04650 0.00003 0.00011 -0.00001 0.00010 2.04660 R14 2.03989 0.00000 -0.00006 0.00002 -0.00004 2.03985 R15 2.04220 0.00000 0.00003 0.00000 0.00003 2.04223 R16 2.04067 0.00001 -0.00006 0.00002 -0.00003 2.04064 R17 2.04288 0.00000 -0.00004 0.00001 -0.00003 2.04285 R18 2.04476 0.00000 0.00003 -0.00002 0.00002 2.04478 R19 2.75126 -0.00001 0.00012 -0.00001 0.00011 2.75137 R20 3.21902 -0.00028 -0.00095 -0.00025 -0.00120 3.21782 A1 1.89765 0.00003 0.00039 0.00006 0.00045 1.89810 A2 1.99482 0.00001 0.00024 0.00005 0.00029 1.99511 A3 1.89143 -0.00002 -0.00036 0.00006 -0.00030 1.89113 A4 2.00185 -0.00001 -0.00006 0.00009 0.00003 2.00188 A5 1.86484 -0.00002 -0.00036 -0.00019 -0.00055 1.86429 A6 1.80382 0.00000 0.00005 -0.00011 -0.00006 1.80376 A7 1.96099 0.00000 0.00006 0.00001 0.00007 1.96106 A8 2.13031 0.00001 0.00026 -0.00006 0.00020 2.13051 A9 2.19188 0.00000 -0.00033 0.00005 -0.00027 2.19161 A10 1.96076 0.00001 0.00017 -0.00003 0.00014 1.96090 A11 2.18262 -0.00004 -0.00045 -0.00003 -0.00048 2.18214 A12 2.13976 0.00002 0.00028 0.00006 0.00034 2.14009 A13 1.92215 0.00001 0.00008 0.00004 0.00012 1.92227 A14 1.97162 0.00003 0.00029 0.00008 0.00038 1.97199 A15 1.81668 -0.00004 -0.00028 -0.00015 -0.00044 1.81624 A16 1.98957 -0.00002 -0.00031 0.00003 -0.00028 1.98928 A17 1.82983 -0.00003 -0.00031 0.00003 -0.00028 1.82956 A18 1.92061 0.00004 0.00049 -0.00004 0.00044 1.92105 A19 2.02600 -0.00001 0.00016 0.00006 0.00021 2.02621 A20 2.07132 0.00001 -0.00012 0.00001 -0.00011 2.07121 A21 2.18584 -0.00001 -0.00003 -0.00007 -0.00010 2.18574 A22 2.00679 -0.00001 -0.00006 0.00000 -0.00006 2.00673 A23 2.07719 0.00002 0.00015 -0.00001 0.00014 2.07733 A24 2.19889 -0.00001 -0.00010 0.00001 -0.00009 2.19881 A25 2.15416 -0.00001 -0.00020 -0.00002 -0.00022 2.15393 A26 2.15745 0.00000 0.00001 0.00002 0.00003 2.15748 A27 1.97144 0.00001 0.00018 0.00002 0.00020 1.97164 A28 2.15653 0.00000 0.00005 -0.00002 0.00003 2.15656 A29 2.15361 -0.00001 -0.00012 -0.00002 -0.00014 2.15347 A30 1.97298 0.00001 0.00008 0.00003 0.00011 1.97309 A31 1.86915 0.00000 -0.00016 -0.00013 -0.00028 1.86887 A32 1.69179 0.00001 0.00015 -0.00006 0.00010 1.69189 A33 1.94176 -0.00001 -0.00025 0.00009 -0.00017 1.94160 A34 2.03369 0.00004 0.00019 0.00010 0.00029 2.03398 D1 0.88039 -0.00001 -0.00066 -0.00014 -0.00080 0.87959 D2 -2.26438 -0.00001 -0.00116 -0.00012 -0.00129 -2.26567 D3 -3.14129 0.00001 -0.00021 0.00008 -0.00013 -3.14142 D4 -0.00288 0.00001 -0.00072 0.00010 -0.00062 -0.00350 D5 -1.14050 0.00001 -0.00024 0.00002 -0.00023 -1.14072 D6 1.99792 0.00000 -0.00075 0.00003 -0.00072 1.99720 D7 -0.92829 0.00001 0.00039 -0.00009 0.00030 -0.92799 D8 2.23853 0.00001 0.00062 -0.00006 0.00056 2.23909 D9 3.09728 -0.00002 -0.00023 -0.00029 -0.00052 3.09676 D10 -0.01909 -0.00002 0.00000 -0.00026 -0.00026 -0.01934 D11 1.10969 0.00000 -0.00003 -0.00008 -0.00011 1.10958 D12 -2.00668 0.00000 0.00020 -0.00006 0.00015 -2.00653 D13 1.00120 0.00000 -0.00026 -0.00050 -0.00077 1.00044 D14 -1.04089 -0.00002 -0.00035 -0.00050 -0.00085 -1.04174 D15 3.12399 0.00000 -0.00013 -0.00047 -0.00060 3.12339 D16 -0.00233 0.00000 0.00053 0.00017 0.00070 -0.00164 D17 3.12876 -0.00001 -0.00010 0.00047 0.00037 3.12913 D18 -3.14061 0.00000 0.00106 0.00015 0.00121 -3.13941 D19 -0.00952 -0.00001 0.00043 0.00045 0.00088 -0.00864 D20 -0.00776 0.00000 0.00036 -0.00011 0.00024 -0.00752 D21 -3.13590 -0.00001 -0.00001 0.00015 0.00014 -3.13577 D22 3.13022 0.00000 -0.00022 -0.00009 -0.00031 3.12990 D23 0.00207 -0.00001 -0.00059 0.00017 -0.00042 0.00165 D24 -0.87374 0.00002 0.00005 0.00000 0.00005 -0.87369 D25 -3.12059 0.00001 0.00016 -0.00013 0.00003 -3.12056 D26 1.07959 -0.00003 -0.00041 -0.00002 -0.00043 1.07915 D27 2.27805 0.00003 0.00066 -0.00029 0.00037 2.27843 D28 0.03121 0.00002 0.00077 -0.00042 0.00035 0.03156 D29 -2.05180 -0.00002 0.00020 -0.00031 -0.00011 -2.05191 D30 -0.00985 0.00001 0.00025 0.00038 0.00063 -0.00922 D31 -3.13210 0.00000 0.00072 -0.00064 0.00008 -3.13202 D32 3.12021 0.00000 -0.00044 0.00070 0.00027 3.12048 D33 -0.00203 -0.00001 0.00003 -0.00032 -0.00028 -0.00232 D34 0.88685 -0.00004 -0.00042 -0.00020 -0.00062 0.88622 D35 -2.24827 -0.00003 -0.00063 -0.00014 -0.00077 -2.24905 D36 3.12387 0.00000 -0.00020 -0.00004 -0.00024 3.12363 D37 -0.01125 0.00000 -0.00041 0.00003 -0.00039 -0.01164 D38 -1.05794 0.00002 0.00002 -0.00006 -0.00004 -1.05798 D39 2.09012 0.00002 -0.00019 0.00001 -0.00019 2.08994 D40 0.92400 0.00000 -0.00034 -0.00036 -0.00070 0.92330 D41 -1.07965 0.00001 -0.00008 -0.00040 -0.00048 -1.08013 D42 2.94327 -0.00001 -0.00049 -0.00037 -0.00086 2.94241 D43 0.93962 0.00000 -0.00023 -0.00041 -0.00064 0.93898 D44 -1.19337 -0.00003 -0.00077 -0.00035 -0.00112 -1.19449 D45 3.08617 -0.00002 -0.00052 -0.00039 -0.00090 3.08527 D46 0.03549 0.00001 0.00009 0.00023 0.00031 0.03580 D47 -3.13337 0.00000 -0.00016 0.00019 0.00004 -3.13333 D48 -3.11306 0.00000 0.00032 0.00016 0.00047 -3.11259 D49 0.00127 0.00000 0.00007 0.00012 0.00020 0.00147 D50 0.05993 0.00001 0.00032 0.00061 0.00094 0.06086 D51 -1.88453 0.00001 0.00050 0.00075 0.00125 -1.88327 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002780 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-2.636433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467430 2.247711 0.165921 2 6 0 0.545127 1.567949 -0.843111 3 6 0 0.658655 0.088435 -0.804583 4 6 0 1.660359 -0.384047 0.221633 5 6 0 2.950138 0.349512 0.056644 6 6 0 2.865232 1.688309 0.001814 7 1 0 1.408418 3.354602 0.164661 8 1 0 1.768758 -1.483033 0.244494 9 1 0 3.867394 -0.221829 -0.014974 10 1 0 3.691684 2.371699 -0.121271 11 6 0 -0.041194 -0.754060 -1.568332 12 1 0 -0.774702 -0.430794 -2.293163 13 6 0 -0.259743 2.263372 -1.647012 14 1 0 -0.323953 3.342471 -1.640425 15 1 0 -0.925344 1.803737 -2.365721 16 1 0 0.053653 -1.828435 -1.515246 17 16 0 0.964266 0.229044 1.854884 18 8 0 -0.411545 -0.240333 1.936441 19 8 0 1.028526 1.892042 1.494561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526717 0.000000 3 C 2.501692 1.484363 0.000000 4 C 2.639407 2.487510 1.509890 0.000000 5 C 2.411125 2.842222 2.461862 1.492937 0.000000 6 C 1.514500 2.472098 2.842332 2.407218 1.342607 7 H 1.108464 2.225535 3.488470 3.747561 3.379221 8 H 3.743718 3.462463 2.191439 1.104556 2.188417 9 H 3.448358 3.863492 3.318998 2.225602 1.083013 10 H 2.246143 3.326844 3.857392 3.440640 2.161199 11 C 3.780768 2.502288 1.335253 2.497232 3.578616 12 H 4.271842 2.799923 2.130723 3.500843 4.472684 13 C 2.504016 1.333299 2.506689 3.766623 4.107145 14 H 2.769556 2.130713 3.500414 4.614291 4.749476 15 H 3.511651 2.129841 2.808642 4.262236 4.796038 16 H 4.630340 3.496961 2.132009 2.772095 3.950180 17 S 2.679698 3.040974 2.680659 1.878279 2.681766 18 O 3.585478 3.451234 2.960849 2.693326 3.896469 19 O 1.443753 2.409030 2.945482 2.683307 2.852998 6 7 8 9 10 6 C 0.000000 7 H 2.219315 0.000000 8 H 3.364307 4.851694 0.000000 9 H 2.157136 4.343925 2.462160 0.000000 10 H 1.079442 2.502231 4.323238 2.601645 0.000000 11 C 4.108265 4.688896 2.663394 4.239487 5.079246 12 H 4.796523 5.013595 3.743808 5.175216 5.702603 13 C 3.579775 2.693641 4.661348 5.086554 4.237145 14 H 3.950202 2.501917 5.587294 5.737047 4.401769 15 H 4.470683 3.775507 4.987411 5.709576 5.164986 16 H 4.751204 5.614387 2.481446 4.401888 5.728836 17 S 3.029355 3.580955 2.484305 3.482500 3.991862 18 O 4.266112 4.401708 3.026666 4.702944 5.281418 19 O 2.375561 2.012967 3.674472 3.847898 3.151729 11 12 13 14 15 11 C 0.000000 12 H 1.080700 0.000000 13 C 3.026359 2.818018 0.000000 14 H 4.106911 3.855745 1.081028 0.000000 15 H 2.821326 2.240779 1.082049 1.804280 0.000000 16 H 1.079859 1.801312 4.105906 5.186186 3.856737 17 S 3.700791 4.545953 4.230834 4.854907 4.885058 18 O 3.561532 4.249436 4.374096 5.063411 4.790701 19 O 4.186583 4.795212 3.415700 3.709593 4.327492 16 17 18 19 16 H 0.000000 17 S 4.052186 0.000000 18 O 3.827874 1.455961 0.000000 19 O 4.883776 1.702799 2.610764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458649 -1.404902 -0.527415 2 6 0 -1.375906 -0.190218 -0.408892 3 6 0 -0.852691 0.821796 0.542636 4 6 0 0.458260 0.402524 1.163432 5 6 0 0.350270 -0.984624 1.704745 6 6 0 -0.137868 -1.910378 0.863738 7 1 0 -0.819061 -2.182005 -1.230911 8 1 0 0.846698 1.138721 1.889499 9 1 0 0.658130 -1.169091 2.726563 10 1 0 -0.289958 -2.954958 1.089381 11 6 0 -1.444622 1.984350 0.827222 12 1 0 -2.372821 2.305566 0.376467 13 6 0 -2.509036 -0.088299 -1.104099 14 1 0 -2.854587 -0.842178 -1.797557 15 1 0 -3.171908 0.764573 -1.040533 16 1 0 -1.038802 2.708540 1.517839 17 16 0 1.629733 0.258426 -0.297670 18 8 0 1.559452 1.516160 -1.027731 19 8 0 0.789052 -0.976845 -1.114298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573681 1.1199628 0.9692802 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8299789396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000425 -0.000111 -0.000805 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323584515374E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011277 0.000062469 -0.000118081 2 6 -0.000020789 -0.000034707 0.000010842 3 6 0.000014106 0.000077328 -0.000001805 4 6 0.000081256 -0.000125804 -0.000171313 5 6 0.000006535 -0.000018847 0.000016250 6 6 0.000008291 0.000018078 0.000007853 7 1 -0.000006091 -0.000014806 0.000029592 8 1 0.000021449 -0.000010351 0.000008204 9 1 0.000014053 -0.000001163 0.000003705 10 1 0.000007556 0.000007956 -0.000016620 11 6 -0.000019671 -0.000032238 -0.000026744 12 1 -0.000005770 -0.000011680 0.000003425 13 6 -0.000004728 0.000025505 -0.000017585 14 1 -0.000001495 0.000010952 -0.000000376 15 1 0.000001155 0.000008453 -0.000003168 16 1 -0.000002467 -0.000013906 0.000003506 17 16 -0.000144626 0.000187786 0.000140948 18 8 0.000033178 0.000006231 0.000008945 19 8 0.000006783 -0.000141256 0.000122421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187786 RMS 0.000058812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208227 RMS 0.000029823 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -6.76D-07 DEPred=-2.64D-07 R= 2.56D+00 Trust test= 2.56D+00 RLast= 4.76D-03 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00326 0.01021 0.01429 0.01967 0.02061 Eigenvalues --- 0.02119 0.02662 0.02808 0.02880 0.03201 Eigenvalues --- 0.03949 0.05373 0.05515 0.06152 0.07311 Eigenvalues --- 0.08033 0.09128 0.10869 0.12468 0.13070 Eigenvalues --- 0.15002 0.15513 0.16003 0.16005 0.16066 Eigenvalues --- 0.16136 0.16933 0.17911 0.19122 0.21027 Eigenvalues --- 0.25011 0.28374 0.31638 0.32906 0.34946 Eigenvalues --- 0.35079 0.35261 0.35787 0.35984 0.36041 Eigenvalues --- 0.36079 0.36315 0.38624 0.44005 0.48263 Eigenvalues --- 0.50990 0.56698 0.57450 0.76326 0.96354 Eigenvalues --- 1.09387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.50128631D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67360 -0.83266 0.07364 0.13555 -0.05012 Iteration 1 RMS(Cart)= 0.00033810 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88508 0.00002 -0.00017 0.00007 -0.00010 2.88498 R2 2.86199 0.00002 -0.00002 -0.00003 -0.00004 2.86195 R3 2.09469 -0.00001 -0.00004 -0.00001 -0.00006 2.09464 R4 2.72830 0.00011 0.00037 0.00010 0.00047 2.72876 R5 2.80504 0.00003 0.00002 -0.00006 -0.00004 2.80500 R6 2.51957 0.00004 -0.00001 0.00006 0.00005 2.51962 R7 2.85328 0.00005 -0.00013 0.00004 -0.00009 2.85318 R8 2.52326 0.00006 0.00003 0.00003 0.00005 2.52332 R9 2.82124 0.00001 0.00005 -0.00003 0.00002 2.82126 R10 2.08731 0.00001 -0.00009 -0.00002 -0.00011 2.08720 R11 3.54943 0.00021 0.00048 0.00026 0.00074 3.55017 R12 2.53716 0.00003 -0.00006 0.00017 0.00011 2.53727 R13 2.04660 0.00001 0.00007 0.00000 0.00008 2.04667 R14 2.03985 0.00001 0.00000 0.00002 0.00003 2.03988 R15 2.04223 0.00000 0.00001 -0.00001 0.00000 2.04223 R16 2.04064 0.00001 0.00002 0.00000 0.00002 2.04065 R17 2.04285 0.00001 0.00001 0.00001 0.00002 2.04287 R18 2.04478 0.00000 -0.00001 0.00000 0.00000 2.04477 R19 2.75137 -0.00003 0.00000 -0.00002 -0.00002 2.75135 R20 3.21782 -0.00011 -0.00056 -0.00020 -0.00076 3.21706 A1 1.89810 0.00001 0.00018 -0.00001 0.00017 1.89827 A2 1.99511 0.00000 0.00023 0.00004 0.00026 1.99538 A3 1.89113 0.00001 -0.00011 0.00004 -0.00007 1.89106 A4 2.00188 0.00000 0.00004 0.00007 0.00011 2.00199 A5 1.86429 -0.00001 -0.00026 -0.00008 -0.00033 1.86396 A6 1.80376 -0.00001 -0.00015 -0.00008 -0.00023 1.80353 A7 1.96106 -0.00001 0.00001 0.00002 0.00003 1.96109 A8 2.13051 -0.00004 0.00003 -0.00007 -0.00004 2.13047 A9 2.19161 0.00005 -0.00004 0.00005 0.00001 2.19162 A10 1.96090 0.00000 0.00011 0.00002 0.00013 1.96103 A11 2.18214 0.00004 -0.00022 0.00005 -0.00016 2.18198 A12 2.14009 -0.00004 0.00011 -0.00007 0.00003 2.14012 A13 1.92227 0.00001 0.00008 0.00004 0.00012 1.92239 A14 1.97199 0.00001 0.00026 0.00003 0.00029 1.97229 A15 1.81624 -0.00002 -0.00022 -0.00011 -0.00033 1.81591 A16 1.98928 -0.00001 -0.00010 0.00006 -0.00004 1.98925 A17 1.82956 -0.00001 -0.00019 0.00002 -0.00017 1.82939 A18 1.92105 0.00001 0.00013 -0.00007 0.00006 1.92111 A19 2.02621 -0.00001 0.00010 -0.00001 0.00009 2.02630 A20 2.07121 0.00001 -0.00001 0.00000 -0.00001 2.07120 A21 2.18574 0.00000 -0.00009 0.00001 -0.00008 2.18566 A22 2.00673 0.00000 0.00000 -0.00001 -0.00001 2.00672 A23 2.07733 0.00000 0.00005 -0.00002 0.00003 2.07736 A24 2.19881 0.00000 -0.00005 0.00003 -0.00001 2.19879 A25 2.15393 0.00002 -0.00007 0.00002 -0.00004 2.15389 A26 2.15748 -0.00001 0.00000 -0.00003 -0.00003 2.15745 A27 1.97164 -0.00001 0.00008 -0.00001 0.00007 1.97171 A28 2.15656 0.00000 -0.00001 0.00000 -0.00001 2.15655 A29 2.15347 0.00001 -0.00004 0.00002 -0.00002 2.15345 A30 1.97309 -0.00001 0.00005 -0.00002 0.00003 1.97312 A31 1.86887 0.00002 -0.00016 0.00000 -0.00016 1.86871 A32 1.69189 -0.00001 0.00003 -0.00002 0.00001 1.69189 A33 1.94160 0.00001 -0.00013 0.00018 0.00005 1.94164 A34 2.03398 0.00003 0.00015 0.00008 0.00023 2.03421 D1 0.87959 0.00000 -0.00029 -0.00001 -0.00030 0.87929 D2 -2.26567 0.00000 -0.00050 0.00019 -0.00031 -2.26598 D3 -3.14142 0.00001 0.00010 0.00011 0.00022 -3.14121 D4 -0.00350 0.00001 -0.00011 0.00031 0.00020 -0.00330 D5 -1.14072 0.00000 -0.00003 0.00007 0.00004 -1.14069 D6 1.99720 0.00000 -0.00024 0.00026 0.00003 1.99722 D7 -0.92799 -0.00001 0.00011 -0.00005 0.00006 -0.92793 D8 2.23909 -0.00001 0.00002 0.00000 0.00002 2.23911 D9 3.09676 -0.00002 -0.00039 -0.00016 -0.00055 3.09622 D10 -0.01934 -0.00002 -0.00048 -0.00010 -0.00059 -0.01993 D11 1.10958 0.00000 -0.00006 -0.00005 -0.00011 1.10946 D12 -2.00653 0.00000 -0.00015 0.00000 -0.00015 -2.00669 D13 1.00044 -0.00001 -0.00028 -0.00029 -0.00058 0.99986 D14 -1.04174 -0.00002 -0.00031 -0.00026 -0.00057 -1.04231 D15 3.12339 -0.00001 -0.00016 -0.00027 -0.00043 3.12296 D16 -0.00164 0.00000 0.00018 0.00002 0.00020 -0.00144 D17 3.12913 -0.00001 -0.00007 -0.00012 -0.00019 3.12893 D18 -3.13941 0.00000 0.00040 -0.00019 0.00021 -3.13920 D19 -0.00864 -0.00001 0.00015 -0.00033 -0.00018 -0.00882 D20 -0.00752 0.00000 -0.00013 0.00001 -0.00012 -0.00764 D21 -3.13577 0.00000 0.00000 -0.00010 -0.00010 -3.13586 D22 3.12990 0.00000 -0.00037 0.00024 -0.00014 3.12977 D23 0.00165 0.00000 -0.00024 0.00012 -0.00011 0.00154 D24 -0.87369 0.00000 0.00017 0.00001 0.00018 -0.87352 D25 -3.12056 0.00000 0.00002 -0.00013 -0.00011 -3.12067 D26 1.07915 -0.00002 -0.00013 0.00000 -0.00013 1.07902 D27 2.27843 0.00001 0.00041 0.00015 0.00056 2.27898 D28 0.03156 0.00000 0.00026 0.00001 0.00027 0.03184 D29 -2.05191 -0.00001 0.00011 0.00014 0.00025 -2.05166 D30 -0.00922 0.00000 0.00047 -0.00040 0.00007 -0.00915 D31 -3.13202 0.00001 0.00011 0.00043 0.00055 -3.13147 D32 3.12048 -0.00001 0.00020 -0.00055 -0.00036 3.12012 D33 -0.00232 0.00000 -0.00015 0.00027 0.00012 -0.00220 D34 0.88622 -0.00001 -0.00038 -0.00011 -0.00049 0.88573 D35 -2.24905 -0.00001 -0.00041 -0.00014 -0.00054 -2.24959 D36 3.12363 0.00001 -0.00004 0.00002 -0.00002 3.12361 D37 -0.01164 0.00001 -0.00006 -0.00001 -0.00007 -0.01171 D38 -1.05798 0.00001 -0.00007 -0.00001 -0.00008 -1.05806 D39 2.08994 0.00001 -0.00009 -0.00004 -0.00013 2.08981 D40 0.92330 0.00001 -0.00032 0.00000 -0.00032 0.92297 D41 -1.08013 0.00000 -0.00015 -0.00019 -0.00033 -1.08046 D42 2.94241 0.00001 -0.00040 0.00000 -0.00040 2.94201 D43 0.93898 -0.00001 -0.00023 -0.00018 -0.00041 0.93858 D44 -1.19449 0.00000 -0.00057 0.00006 -0.00051 -1.19500 D45 3.08527 -0.00002 -0.00039 -0.00013 -0.00052 3.08475 D46 0.03580 0.00001 0.00018 0.00012 0.00030 0.03610 D47 -3.13333 0.00000 0.00027 0.00007 0.00034 -3.13299 D48 -3.11259 0.00001 0.00020 0.00015 0.00035 -3.11223 D49 0.00147 0.00000 0.00030 0.00010 0.00040 0.00187 D50 0.06086 0.00002 0.00034 0.00031 0.00065 0.06152 D51 -1.88327 0.00000 0.00054 0.00027 0.00081 -1.88246 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001609 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.625486D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1085 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4438 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.4844 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3333 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5099 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3353 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.4929 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1046 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8783 -DE/DX = 0.0002 ! ! R12 R(5,6) 1.3426 -DE/DX = 0.0 ! ! R13 R(5,9) 1.083 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0794 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,14) 1.081 -DE/DX = 0.0 ! ! R18 R(13,15) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.456 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7028 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 108.7529 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.3117 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.3538 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.6991 -DE/DX = 0.0 ! ! A5 A(6,1,19) 106.8162 -DE/DX = 0.0 ! ! A6 A(7,1,19) 103.3478 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3604 -DE/DX = 0.0 ! ! A8 A(1,2,13) 122.0692 -DE/DX = 0.0 ! ! A9 A(3,2,13) 125.57 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3513 -DE/DX = 0.0 ! ! A11 A(2,3,11) 125.0274 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.6183 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.1379 -DE/DX = 0.0 ! ! A14 A(3,4,8) 112.987 -DE/DX = 0.0 ! ! A15 A(3,4,17) 104.063 -DE/DX = 0.0 ! ! A16 A(5,4,8) 113.9775 -DE/DX = 0.0 ! ! A17 A(5,4,17) 104.8259 -DE/DX = 0.0 ! ! A18 A(8,4,17) 110.0682 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.0935 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.6718 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.2336 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9772 -DE/DX = 0.0 ! ! A23 A(1,6,10) 119.0221 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.9824 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.4112 -DE/DX = 0.0 ! ! A26 A(3,11,16) 123.6146 -DE/DX = 0.0 ! ! A27 A(12,11,16) 112.9666 -DE/DX = 0.0 ! ! A28 A(2,13,14) 123.5616 -DE/DX = 0.0 ! ! A29 A(2,13,15) 123.3846 -DE/DX = 0.0 ! ! A30 A(14,13,15) 113.05 -DE/DX = 0.0 ! ! A31 A(4,17,18) 107.0783 -DE/DX = 0.0 ! ! A32 A(4,17,19) 96.938 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2453 -DE/DX = 0.0 ! ! A34 A(1,19,17) 116.5385 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.3969 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -129.8134 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9902 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) -0.2005 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -65.3586 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 114.4311 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -53.1698 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 128.2903 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 177.4315 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -1.1084 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 63.574 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -114.9659 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 57.3209 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -59.6872 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 178.9572 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0938 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 179.2857 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) -179.8747 -DE/DX = 0.0 ! ! D19 D(13,2,3,11) -0.4952 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -0.4307 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) -179.6661 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 179.3302 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) 0.0948 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -50.059 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -178.7948 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 61.8308 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) 130.5443 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) 1.8085 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) -117.5659 -DE/DX = 0.0 ! ! D30 D(2,3,11,12) -0.5283 -DE/DX = 0.0 ! ! D31 D(2,3,11,16) -179.4513 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) 178.7903 -DE/DX = 0.0 ! ! D33 D(4,3,11,16) -0.1327 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 50.7768 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -128.8608 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) 178.9708 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) -0.6668 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) -60.6178 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) 119.7446 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) 52.9011 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) -61.8867 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) 168.5876 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) 53.7998 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) -68.4393 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) 176.7729 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 2.0512 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -179.5267 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -178.3381 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) 0.0841 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) 3.4872 -DE/DX = 0.0 ! ! D51 D(18,17,19,1) -107.9035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467430 2.247711 0.165921 2 6 0 0.545127 1.567949 -0.843111 3 6 0 0.658655 0.088435 -0.804583 4 6 0 1.660359 -0.384047 0.221633 5 6 0 2.950138 0.349512 0.056644 6 6 0 2.865232 1.688309 0.001814 7 1 0 1.408418 3.354602 0.164661 8 1 0 1.768758 -1.483033 0.244494 9 1 0 3.867394 -0.221829 -0.014974 10 1 0 3.691684 2.371699 -0.121271 11 6 0 -0.041194 -0.754060 -1.568332 12 1 0 -0.774702 -0.430794 -2.293163 13 6 0 -0.259743 2.263372 -1.647012 14 1 0 -0.323953 3.342471 -1.640425 15 1 0 -0.925344 1.803737 -2.365721 16 1 0 0.053653 -1.828435 -1.515246 17 16 0 0.964266 0.229044 1.854884 18 8 0 -0.411545 -0.240333 1.936441 19 8 0 1.028526 1.892042 1.494561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526717 0.000000 3 C 2.501692 1.484363 0.000000 4 C 2.639407 2.487510 1.509890 0.000000 5 C 2.411125 2.842222 2.461862 1.492937 0.000000 6 C 1.514500 2.472098 2.842332 2.407218 1.342607 7 H 1.108464 2.225535 3.488470 3.747561 3.379221 8 H 3.743718 3.462463 2.191439 1.104556 2.188417 9 H 3.448358 3.863492 3.318998 2.225602 1.083013 10 H 2.246143 3.326844 3.857392 3.440640 2.161199 11 C 3.780768 2.502288 1.335253 2.497232 3.578616 12 H 4.271842 2.799923 2.130723 3.500843 4.472684 13 C 2.504016 1.333299 2.506689 3.766623 4.107145 14 H 2.769556 2.130713 3.500414 4.614291 4.749476 15 H 3.511651 2.129841 2.808642 4.262236 4.796038 16 H 4.630340 3.496961 2.132009 2.772095 3.950180 17 S 2.679698 3.040974 2.680659 1.878279 2.681766 18 O 3.585478 3.451234 2.960849 2.693326 3.896469 19 O 1.443753 2.409030 2.945482 2.683307 2.852998 6 7 8 9 10 6 C 0.000000 7 H 2.219315 0.000000 8 H 3.364307 4.851694 0.000000 9 H 2.157136 4.343925 2.462160 0.000000 10 H 1.079442 2.502231 4.323238 2.601645 0.000000 11 C 4.108265 4.688896 2.663394 4.239487 5.079246 12 H 4.796523 5.013595 3.743808 5.175216 5.702603 13 C 3.579775 2.693641 4.661348 5.086554 4.237145 14 H 3.950202 2.501917 5.587294 5.737047 4.401769 15 H 4.470683 3.775507 4.987411 5.709576 5.164986 16 H 4.751204 5.614387 2.481446 4.401888 5.728836 17 S 3.029355 3.580955 2.484305 3.482500 3.991862 18 O 4.266112 4.401708 3.026666 4.702944 5.281418 19 O 2.375561 2.012967 3.674472 3.847898 3.151729 11 12 13 14 15 11 C 0.000000 12 H 1.080700 0.000000 13 C 3.026359 2.818018 0.000000 14 H 4.106911 3.855745 1.081028 0.000000 15 H 2.821326 2.240779 1.082049 1.804280 0.000000 16 H 1.079859 1.801312 4.105906 5.186186 3.856737 17 S 3.700791 4.545953 4.230834 4.854907 4.885058 18 O 3.561532 4.249436 4.374096 5.063411 4.790701 19 O 4.186583 4.795212 3.415700 3.709593 4.327492 16 17 18 19 16 H 0.000000 17 S 4.052186 0.000000 18 O 3.827874 1.455961 0.000000 19 O 4.883776 1.702799 2.610764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458649 -1.404902 -0.527415 2 6 0 -1.375906 -0.190218 -0.408892 3 6 0 -0.852691 0.821796 0.542636 4 6 0 0.458260 0.402524 1.163432 5 6 0 0.350270 -0.984624 1.704745 6 6 0 -0.137868 -1.910378 0.863738 7 1 0 -0.819061 -2.182005 -1.230911 8 1 0 0.846698 1.138721 1.889499 9 1 0 0.658130 -1.169091 2.726563 10 1 0 -0.289958 -2.954958 1.089381 11 6 0 -1.444622 1.984350 0.827222 12 1 0 -2.372821 2.305566 0.376467 13 6 0 -2.509036 -0.088299 -1.104099 14 1 0 -2.854587 -0.842178 -1.797557 15 1 0 -3.171908 0.764573 -1.040533 16 1 0 -1.038802 2.708540 1.517839 17 16 0 1.629733 0.258426 -0.297670 18 8 0 1.559452 1.516160 -1.027731 19 8 0 0.789052 -0.976845 -1.114298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573681 1.1199628 0.9692802 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17313 -1.11268 -1.03893 -1.01209 -0.98343 Alpha occ. eigenvalues -- -0.90312 -0.86575 -0.79886 -0.78185 -0.71131 Alpha occ. eigenvalues -- -0.64588 -0.63744 -0.61304 -0.59772 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52789 -0.51913 -0.50479 -0.49427 Alpha occ. eigenvalues -- -0.47269 -0.46712 -0.45288 -0.43334 -0.40920 Alpha occ. eigenvalues -- -0.39716 -0.38793 -0.36010 -0.32190 Alpha virt. eigenvalues -- -0.00884 -0.00171 0.01787 0.03446 0.04159 Alpha virt. eigenvalues -- 0.06332 0.11372 0.11661 0.12695 0.13544 Alpha virt. eigenvalues -- 0.13602 0.14831 0.18332 0.18877 0.20153 Alpha virt. eigenvalues -- 0.20265 0.20380 0.20423 0.20690 0.20974 Alpha virt. eigenvalues -- 0.21181 0.21347 0.22116 0.22384 0.22809 Alpha virt. eigenvalues -- 0.23219 0.23515 0.26758 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17313 -1.11268 -1.03893 -1.01209 -0.98343 1 1 C 1S 0.22353 -0.33397 0.13970 -0.14208 -0.26681 2 1PX 0.06393 -0.04644 0.18649 0.03324 0.13149 3 1PY 0.07654 -0.04942 -0.00374 -0.08522 0.04357 4 1PZ 0.03632 -0.04549 -0.08138 0.13522 -0.07890 5 2 C 1S 0.17645 -0.24548 -0.24565 -0.37361 -0.20995 6 1PX 0.07436 -0.05255 0.06649 0.10886 0.06550 7 1PY -0.00746 0.03887 -0.10369 -0.02035 0.14294 8 1PZ 0.03175 -0.02204 -0.04884 0.09205 0.09302 9 3 C 1S 0.20713 -0.17602 -0.39853 -0.10773 0.30583 10 1PX 0.06406 0.00081 0.04205 0.13490 0.01790 11 1PY -0.05383 0.06565 -0.04461 -0.02514 0.15536 12 1PZ -0.01199 0.01195 -0.01109 0.10155 0.08501 13 4 C 1S 0.28124 -0.14206 -0.20791 0.26616 0.19872 14 1PX -0.00422 0.07519 0.09093 0.02414 -0.04846 15 1PY -0.04022 0.08374 -0.03693 -0.11077 0.09280 16 1PZ -0.09242 -0.01379 -0.00238 0.05639 -0.02592 17 5 C 1S 0.19219 -0.24191 -0.09646 0.42516 -0.11846 18 1PX -0.01444 0.03864 0.01885 -0.01306 0.04365 19 1PY 0.03308 0.01118 -0.05258 -0.00773 0.12829 20 1PZ -0.08734 0.08989 0.00062 -0.06072 0.04406 21 6 C 1S 0.17496 -0.27796 0.00514 0.27655 -0.30060 22 1PX 0.01774 -0.01202 0.01508 0.06687 0.02351 23 1PY 0.08766 -0.09793 -0.02363 0.08498 -0.02183 24 1PZ -0.02629 0.03716 -0.06080 0.12402 0.02386 25 7 H 1S 0.05777 -0.11217 0.05510 -0.08320 -0.13184 26 8 H 1S 0.08814 -0.03192 -0.09541 0.10508 0.10471 27 9 H 1S 0.04966 -0.06933 -0.03832 0.16648 -0.03892 28 10 H 1S 0.04189 -0.08234 0.00594 0.09545 -0.12754 29 11 C 1S 0.06492 -0.06309 -0.30898 -0.12977 0.34977 30 1PX 0.02940 -0.01299 -0.04970 0.01606 0.06926 31 1PY -0.04176 0.04181 0.11166 0.04114 -0.07939 32 1PZ -0.00969 0.00961 0.02888 0.04087 -0.00371 33 12 H 1S 0.01770 -0.02298 -0.11722 -0.07422 0.11947 34 13 C 1S 0.04777 -0.10514 -0.19730 -0.38436 -0.23553 35 1PX 0.03652 -0.05627 -0.05586 -0.10651 -0.06230 36 1PY -0.00323 0.01247 -0.02161 0.00542 0.05221 37 1PZ 0.01946 -0.03233 -0.05837 -0.06063 -0.02003 38 14 H 1S 0.01493 -0.03799 -0.05844 -0.14594 -0.11146 39 15 H 1S 0.01418 -0.03211 -0.08919 -0.14877 -0.06605 40 16 H 1S 0.02278 -0.01771 -0.11024 -0.03100 0.14815 41 17 S 1S 0.52352 0.27550 0.06809 0.03658 0.07429 42 1PX -0.16427 0.03664 -0.04420 -0.00574 -0.08420 43 1PY 0.11618 0.25312 -0.13499 0.00421 -0.14241 44 1PZ -0.07538 -0.14159 -0.08501 0.10371 0.03367 45 1D 0 -0.00724 -0.00592 -0.00680 0.00884 0.00346 46 1D+1 -0.00539 0.00457 0.01419 -0.01371 0.00085 47 1D-1 -0.03234 -0.04499 0.01432 -0.00064 0.03589 48 1D+2 -0.03499 -0.04617 -0.00455 0.00589 0.01431 49 1D-2 0.01160 -0.00743 0.01856 -0.00311 0.01020 50 18 O 1S 0.39606 0.50369 -0.05943 -0.05364 -0.24203 51 1PX -0.01749 0.01567 -0.00391 -0.00012 -0.02210 52 1PY -0.20262 -0.19114 -0.00594 0.01464 0.03557 53 1PZ 0.11923 0.11208 -0.02578 0.01011 -0.02481 54 19 O 1S 0.30051 -0.21539 0.60715 -0.25991 0.34612 55 1PX -0.03894 0.12738 -0.06928 0.07640 0.07472 56 1PY 0.08994 0.06137 0.01290 -0.00344 0.07342 57 1PZ 0.11820 -0.08205 0.09947 -0.00186 0.02985 6 7 8 9 10 O O O O O Eigenvalues -- -0.90312 -0.86575 -0.79886 -0.78185 -0.71131 1 1 C 1S 0.29011 -0.28025 -0.07812 0.18776 -0.12146 2 1PX 0.05507 0.08643 -0.09356 -0.02356 0.15178 3 1PY -0.10893 -0.05075 0.03997 -0.19332 -0.17686 4 1PZ 0.03316 0.04337 0.22749 0.01283 0.11046 5 2 C 1S -0.13223 -0.09582 0.13854 -0.23086 -0.18990 6 1PX 0.15564 -0.21704 0.08115 -0.10673 -0.08215 7 1PY -0.04128 0.10681 0.06997 -0.15823 0.15102 8 1PZ 0.09478 -0.06631 0.12662 -0.15703 0.06368 9 3 C 1S 0.13918 -0.08727 0.10077 -0.23454 0.21432 10 1PX -0.10294 -0.17580 -0.08186 0.05772 0.15835 11 1PY 0.16715 0.16007 -0.08127 0.21409 -0.01221 12 1PZ 0.03956 0.00586 -0.14267 0.11804 0.08639 13 4 C 1S -0.25467 -0.25284 -0.25972 0.11395 0.14322 14 1PX -0.09751 0.02570 -0.00954 0.20761 -0.15398 15 1PY 0.07318 -0.09310 -0.00750 0.09512 0.20623 16 1PZ -0.00886 0.07626 -0.23604 -0.02909 -0.08225 17 5 C 1S -0.12071 0.29882 -0.19118 -0.15798 -0.23638 18 1PX -0.06778 -0.02290 -0.07368 0.05048 -0.09729 19 1PY -0.14793 -0.21857 -0.18221 0.02654 -0.05542 20 1PZ -0.03692 0.03195 -0.12968 -0.05549 -0.15002 21 6 C 1S 0.24565 0.25661 0.20448 0.09797 0.25377 22 1PX -0.04515 0.09349 -0.03747 -0.03822 -0.04293 23 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0.83580 29 11 C 1S 1.12037 30 1PX 1.10701 31 1PY 1.04203 32 1PZ 1.09081 33 12 H 1S 0.83721 34 13 C 1S 1.12113 35 1PX 1.03338 36 1PY 1.12304 37 1PZ 1.03417 38 14 H 1S 0.84308 39 15 H 1S 0.83931 40 16 H 1S 0.83918 41 17 S 1S 1.85365 42 1PX 1.03395 43 1PY 0.76803 44 1PZ 0.80289 45 1D 0 0.06491 46 1D+1 0.05191 47 1D-1 0.06991 48 1D+2 0.08297 49 1D-2 0.09417 50 18 O 1S 1.88304 51 1PX 1.73951 52 1PY 1.41178 53 1PZ 1.61840 54 19 O 1S 1.88044 55 1PX 1.42570 56 1PY 1.61751 57 1PZ 1.64877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843425 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047222 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.414905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095725 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250113 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851080 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820993 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850308 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835803 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360227 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837207 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311731 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843084 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839307 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839182 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822391 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652737 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572423 Mulliken charges: 1 1 C 0.156575 2 C -0.047222 3 C 0.087864 4 C -0.414905 5 C -0.095725 6 C -0.250113 7 H 0.148920 8 H 0.179007 9 H 0.149692 10 H 0.164197 11 C -0.360227 12 H 0.162793 13 C -0.311731 14 H 0.156916 15 H 0.160693 16 H 0.160818 17 S 1.177609 18 O -0.652737 19 O -0.572423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305495 2 C -0.047222 3 C 0.087864 4 C -0.235898 5 C 0.053967 6 C -0.085916 11 C -0.036617 13 C 0.005879 17 S 1.177609 18 O -0.652737 19 O -0.572423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7544 Y= -1.5131 Z= 3.5088 Tot= 3.8948 N-N= 3.528299789396D+02 E-N=-6.337311878116D+02 KE=-3.453677741602D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173134 -0.999007 2 O -1.112685 -0.981404 3 O -1.038928 -0.956445 4 O -1.012095 -1.001022 5 O -0.983434 -0.945904 6 O -0.903117 -0.878604 7 O -0.865754 -0.847311 8 O -0.798858 -0.728141 9 O -0.781845 -0.749668 10 O -0.711305 -0.715785 11 O -0.645880 -0.621828 12 O -0.637439 -0.550911 13 O -0.613042 -0.595415 14 O -0.597717 -0.544792 15 O -0.556924 -0.514937 16 O -0.547788 -0.455827 17 O -0.527887 -0.491418 18 O -0.519131 -0.510197 19 O -0.504792 -0.471789 20 O -0.494270 -0.420945 21 O -0.472691 -0.401013 22 O -0.467119 -0.398023 23 O -0.452884 -0.421560 24 O -0.433341 -0.421689 25 O -0.409203 -0.345537 26 O -0.397157 -0.289643 27 O -0.387930 -0.366506 28 O -0.360104 -0.364195 29 O -0.321900 -0.278872 30 V -0.008843 -0.212626 31 V -0.001710 -0.250656 32 V 0.017869 -0.190065 33 V 0.034458 -0.194381 34 V 0.041592 -0.142882 35 V 0.063319 -0.236914 36 V 0.113716 -0.216540 37 V 0.116613 -0.147339 38 V 0.126951 -0.230049 39 V 0.135436 -0.201777 40 V 0.136017 -0.215577 41 V 0.148314 -0.241152 42 V 0.183315 -0.237937 43 V 0.188767 -0.257053 44 V 0.201534 -0.212523 45 V 0.202650 -0.185661 46 V 0.203803 -0.170677 47 V 0.204231 -0.197045 48 V 0.206895 -0.169727 49 V 0.209742 -0.163069 50 V 0.211811 -0.216115 51 V 0.213471 -0.224417 52 V 0.221162 -0.246121 53 V 0.223838 -0.242019 54 V 0.228087 -0.129234 55 V 0.232185 -0.122501 56 V 0.235151 -0.246674 57 V 0.267582 -0.036090 Total kinetic energy from orbitals=-3.453677741602D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|JEF15|03-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||ex3extexoprod||0,1|C,1.4674302152,2.2477106297,0.1659207474| C,0.5451271565,1.5679485067,-0.8431113552|C,0.6586553945,0.0884352743, -0.804582725|C,1.6603585573,-0.3840466548,0.2216332899|C,2.9501383179, 0.3495121964,0.0566438584|C,2.8652318559,1.6883090156,0.0018136992|H,1 .4084180266,3.3546018963,0.1646606744|H,1.7687582983,-1.4830331283,0.2 444941726|H,3.8673938166,-0.2218289627,-0.0149743316|H,3.6916842937,2. 3716987315,-0.1212714155|C,-0.0411943629,-0.754060341,-1.5683321929|H, -0.7747016818,-0.4307944179,-2.2931627749|C,-0.2597430501,2.2633716817 ,-1.6470117498|H,-0.3239529801,3.3424708445,-1.6404250035|H,-0.9253436 393,1.803737406,-2.3657212053|H,0.0536529272,-1.8284349887,-1.51524611 54|S,0.9642664626,0.229044362,1.854883946|O,-0.4115446969,-0.240333282 3,1.9364412304|O,1.0285264087,1.8920421111,1.4945613708||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0323585|RMSD=4.486e-009|RMSF=5.881e-005|Di pole=1.3187556,-0.2933085,-0.7231555|PG=C01 [X(C8H8O2S1)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 11 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 11:33:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" ------------- ex3extexoprod ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4674302152,2.2477106297,0.1659207474 C,0,0.5451271565,1.5679485067,-0.8431113552 C,0,0.6586553945,0.0884352743,-0.804582725 C,0,1.6603585573,-0.3840466548,0.2216332899 C,0,2.9501383179,0.3495121964,0.0566438584 C,0,2.8652318559,1.6883090156,0.0018136992 H,0,1.4084180266,3.3546018963,0.1646606744 H,0,1.7687582983,-1.4830331283,0.2444941726 H,0,3.8673938166,-0.2218289627,-0.0149743316 H,0,3.6916842937,2.3716987315,-0.1212714155 C,0,-0.0411943629,-0.754060341,-1.5683321929 H,0,-0.7747016818,-0.4307944179,-2.2931627749 C,0,-0.2597430501,2.2633716817,-1.6470117498 H,0,-0.3239529801,3.3424708445,-1.6404250035 H,0,-0.9253436393,1.803737406,-2.3657212053 H,0,0.0536529272,-1.8284349887,-1.5152461154 S,0,0.9642664626,0.229044362,1.854883946 O,0,-0.4115446969,-0.2403332823,1.9364412304 O,0,1.0285264087,1.8920421111,1.4945613708 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5145 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1085 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4438 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4844 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3333 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5099 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4929 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1046 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.8783 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3426 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.083 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.081 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.456 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7028 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.7529 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.3117 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.3538 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.6991 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 106.8162 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 103.3478 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3604 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 122.0692 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 125.57 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3513 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 125.0274 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 122.6183 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.1379 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 112.987 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 104.063 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 113.9775 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 104.8259 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 110.0682 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 116.0935 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 118.6718 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 125.2336 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9772 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 119.0221 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 125.9824 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 123.4112 calculate D2E/DX2 analytically ! ! A26 A(3,11,16) 123.6146 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 112.9666 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 123.5616 calculate D2E/DX2 analytically ! ! A29 A(2,13,15) 123.3846 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 113.05 calculate D2E/DX2 analytically ! ! A31 A(4,17,18) 107.0783 calculate D2E/DX2 analytically ! ! A32 A(4,17,19) 96.938 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2453 calculate D2E/DX2 analytically ! ! A34 A(1,19,17) 116.5385 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.3969 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -129.8134 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9902 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) -0.2005 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -65.3586 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,13) 114.4311 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -53.1698 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 128.2903 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 177.4315 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -1.1084 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 63.574 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -114.9659 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 57.3209 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -59.6872 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) 178.9572 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0938 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 179.2857 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) -179.8747 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,11) -0.4952 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -0.4307 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) -179.6661 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,14) 179.3302 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) 0.0948 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -50.059 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) -178.7948 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 61.8308 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,5) 130.5443 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,8) 1.8085 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,17) -117.5659 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,12) -0.5283 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,16) -179.4513 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) 178.7903 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,16) -0.1327 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 50.7768 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) -128.8608 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) 178.9708 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,9) -0.6668 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) -60.6178 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,9) 119.7446 calculate D2E/DX2 analytically ! ! D40 D(3,4,17,18) 52.9011 calculate D2E/DX2 analytically ! ! D41 D(3,4,17,19) -61.8867 calculate D2E/DX2 analytically ! ! D42 D(5,4,17,18) 168.5876 calculate D2E/DX2 analytically ! ! D43 D(5,4,17,19) 53.7998 calculate D2E/DX2 analytically ! ! D44 D(8,4,17,18) -68.4393 calculate D2E/DX2 analytically ! ! D45 D(8,4,17,19) 176.7729 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 2.0512 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -179.5267 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,1) -178.3381 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,10) 0.0841 calculate D2E/DX2 analytically ! ! D50 D(4,17,19,1) 3.4872 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,1) -107.9035 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467430 2.247711 0.165921 2 6 0 0.545127 1.567949 -0.843111 3 6 0 0.658655 0.088435 -0.804583 4 6 0 1.660359 -0.384047 0.221633 5 6 0 2.950138 0.349512 0.056644 6 6 0 2.865232 1.688309 0.001814 7 1 0 1.408418 3.354602 0.164661 8 1 0 1.768758 -1.483033 0.244494 9 1 0 3.867394 -0.221829 -0.014974 10 1 0 3.691684 2.371699 -0.121271 11 6 0 -0.041194 -0.754060 -1.568332 12 1 0 -0.774702 -0.430794 -2.293163 13 6 0 -0.259743 2.263372 -1.647012 14 1 0 -0.323953 3.342471 -1.640425 15 1 0 -0.925344 1.803737 -2.365721 16 1 0 0.053653 -1.828435 -1.515246 17 16 0 0.964266 0.229044 1.854884 18 8 0 -0.411545 -0.240333 1.936441 19 8 0 1.028526 1.892042 1.494561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526717 0.000000 3 C 2.501692 1.484363 0.000000 4 C 2.639407 2.487510 1.509890 0.000000 5 C 2.411125 2.842222 2.461862 1.492937 0.000000 6 C 1.514500 2.472098 2.842332 2.407218 1.342607 7 H 1.108464 2.225535 3.488470 3.747561 3.379221 8 H 3.743718 3.462463 2.191439 1.104556 2.188417 9 H 3.448358 3.863492 3.318998 2.225602 1.083013 10 H 2.246143 3.326844 3.857392 3.440640 2.161199 11 C 3.780768 2.502288 1.335253 2.497232 3.578616 12 H 4.271842 2.799923 2.130723 3.500843 4.472684 13 C 2.504016 1.333299 2.506689 3.766623 4.107145 14 H 2.769556 2.130713 3.500414 4.614291 4.749476 15 H 3.511651 2.129841 2.808642 4.262236 4.796038 16 H 4.630340 3.496961 2.132009 2.772095 3.950180 17 S 2.679698 3.040974 2.680659 1.878279 2.681766 18 O 3.585478 3.451234 2.960849 2.693326 3.896469 19 O 1.443753 2.409030 2.945482 2.683307 2.852998 6 7 8 9 10 6 C 0.000000 7 H 2.219315 0.000000 8 H 3.364307 4.851694 0.000000 9 H 2.157136 4.343925 2.462160 0.000000 10 H 1.079442 2.502231 4.323238 2.601645 0.000000 11 C 4.108265 4.688896 2.663394 4.239487 5.079246 12 H 4.796523 5.013595 3.743808 5.175216 5.702603 13 C 3.579775 2.693641 4.661348 5.086554 4.237145 14 H 3.950202 2.501917 5.587294 5.737047 4.401769 15 H 4.470683 3.775507 4.987411 5.709576 5.164986 16 H 4.751204 5.614387 2.481446 4.401888 5.728836 17 S 3.029355 3.580955 2.484305 3.482500 3.991862 18 O 4.266112 4.401708 3.026666 4.702944 5.281418 19 O 2.375561 2.012967 3.674472 3.847898 3.151729 11 12 13 14 15 11 C 0.000000 12 H 1.080700 0.000000 13 C 3.026359 2.818018 0.000000 14 H 4.106911 3.855745 1.081028 0.000000 15 H 2.821326 2.240779 1.082049 1.804280 0.000000 16 H 1.079859 1.801312 4.105906 5.186186 3.856737 17 S 3.700791 4.545953 4.230834 4.854907 4.885058 18 O 3.561532 4.249436 4.374096 5.063411 4.790701 19 O 4.186583 4.795212 3.415700 3.709593 4.327492 16 17 18 19 16 H 0.000000 17 S 4.052186 0.000000 18 O 3.827874 1.455961 0.000000 19 O 4.883776 1.702799 2.610764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458649 -1.404902 -0.527415 2 6 0 -1.375906 -0.190218 -0.408892 3 6 0 -0.852691 0.821796 0.542636 4 6 0 0.458260 0.402524 1.163432 5 6 0 0.350270 -0.984624 1.704745 6 6 0 -0.137868 -1.910378 0.863738 7 1 0 -0.819061 -2.182005 -1.230911 8 1 0 0.846698 1.138721 1.889499 9 1 0 0.658130 -1.169091 2.726563 10 1 0 -0.289958 -2.954958 1.089381 11 6 0 -1.444622 1.984350 0.827222 12 1 0 -2.372821 2.305566 0.376467 13 6 0 -2.509036 -0.088299 -1.104099 14 1 0 -2.854587 -0.842178 -1.797557 15 1 0 -3.171908 0.764573 -1.040533 16 1 0 -1.038802 2.708540 1.517839 17 16 0 1.629733 0.258426 -0.297670 18 8 0 1.559452 1.516160 -1.027731 19 8 0 0.789052 -0.976845 -1.114298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573681 1.1199628 0.9692802 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.866720541333 -2.654880168372 -0.996669523295 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 -2.600085605278 -0.359460567325 -0.772693123858 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 -1.611352852917 1.552969535413 1.025434230156 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 0.865985091112 0.760660152938 2.198567173278 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.661914383392 -1.860669739013 3.221501803933 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 -0.260532892045 -3.610090383305 1.632227528480 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 -1.547800353901 -4.123391439780 -2.326084746341 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 1.600027010003 2.151870935863 3.570635930509 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 1.243684770605 -2.209261857518 5.152457873179 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 -0.547941938442 -5.584061746329 2.058631450285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -2.729940586371 3.749877254587 1.563222197719 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -4.483982699065 4.356889123901 0.711420165992 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 C13 Shell 13 SP 6 bf 34 - 37 -4.741391130644 -0.166861079299 -2.086445588171 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 H14 Shell 14 S 6 bf 38 - 38 -5.394387490583 -1.591485320586 -3.396889785058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.994037751534 1.444833899825 -1.966322700565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.963051783754 5.118399712097 2.868300282456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.079749791508 0.488354860866 -0.562514402103 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 2.946937161395 2.865127743198 -1.942129564946 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 1.491092635735 -1.845970382581 -2.105718713337 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8299789396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323584515349E-01 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.47D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.79D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.13D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.00 Bohr**3. End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17313 -1.11268 -1.03893 -1.01209 -0.98343 Alpha occ. eigenvalues -- -0.90312 -0.86575 -0.79886 -0.78185 -0.71131 Alpha occ. eigenvalues -- -0.64588 -0.63744 -0.61304 -0.59772 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52789 -0.51913 -0.50479 -0.49427 Alpha occ. eigenvalues -- -0.47269 -0.46712 -0.45288 -0.43334 -0.40920 Alpha occ. eigenvalues -- -0.39716 -0.38793 -0.36010 -0.32190 Alpha virt. eigenvalues -- -0.00884 -0.00171 0.01787 0.03446 0.04159 Alpha virt. eigenvalues -- 0.06332 0.11372 0.11661 0.12695 0.13544 Alpha virt. eigenvalues -- 0.13602 0.14831 0.18332 0.18877 0.20153 Alpha virt. eigenvalues -- 0.20265 0.20380 0.20423 0.20690 0.20974 Alpha virt. eigenvalues -- 0.21181 0.21347 0.22116 0.22384 0.22809 Alpha virt. eigenvalues -- 0.23219 0.23515 0.26758 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17313 -1.11268 -1.03893 -1.01209 -0.98343 1 1 C 1S 0.22353 -0.33397 0.13970 -0.14208 -0.26681 2 1PX 0.06393 -0.04644 0.18649 0.03324 0.13149 3 1PY 0.07654 -0.04942 -0.00374 -0.08522 0.04357 4 1PZ 0.03632 -0.04549 -0.08138 0.13522 -0.07890 5 2 C 1S 0.17645 -0.24548 -0.24565 -0.37361 -0.20995 6 1PX 0.07436 -0.05255 0.06649 0.10886 0.06550 7 1PY -0.00746 0.03887 -0.10369 -0.02035 0.14294 8 1PZ 0.03175 -0.02204 -0.04884 0.09205 0.09302 9 3 C 1S 0.20713 -0.17602 -0.39853 -0.10773 0.30583 10 1PX 0.06406 0.00081 0.04205 0.13490 0.01790 11 1PY -0.05383 0.06565 -0.04461 -0.02514 0.15536 12 1PZ -0.01199 0.01195 -0.01109 0.10155 0.08501 13 4 C 1S 0.28124 -0.14206 -0.20791 0.26616 0.19872 14 1PX -0.00422 0.07519 0.09093 0.02414 -0.04846 15 1PY -0.04022 0.08374 -0.03693 -0.11077 0.09280 16 1PZ -0.09242 -0.01379 -0.00238 0.05639 -0.02592 17 5 C 1S 0.19219 -0.24191 -0.09646 0.42516 -0.11846 18 1PX -0.01444 0.03864 0.01885 -0.01306 0.04365 19 1PY 0.03308 0.01118 -0.05258 -0.00773 0.12829 20 1PZ -0.08734 0.08989 0.00062 -0.06072 0.04406 21 6 C 1S 0.17496 -0.27796 0.00514 0.27655 -0.30060 22 1PX 0.01774 -0.01202 0.01508 0.06687 0.02351 23 1PY 0.08766 -0.09793 -0.02363 0.08498 -0.02183 24 1PZ -0.02629 0.03716 -0.06080 0.12402 0.02386 25 7 H 1S 0.05777 -0.11217 0.05510 -0.08320 -0.13184 26 8 H 1S 0.08814 -0.03192 -0.09541 0.10508 0.10471 27 9 H 1S 0.04966 -0.06933 -0.03832 0.16648 -0.03892 28 10 H 1S 0.04189 -0.08234 0.00594 0.09545 -0.12754 29 11 C 1S 0.06492 -0.06309 -0.30898 -0.12977 0.34977 30 1PX 0.02940 -0.01299 -0.04970 0.01606 0.06926 31 1PY -0.04176 0.04181 0.11166 0.04114 -0.07939 32 1PZ -0.00969 0.00961 0.02888 0.04087 -0.00371 33 12 H 1S 0.01770 -0.02298 -0.11722 -0.07422 0.11947 34 13 C 1S 0.04777 -0.10514 -0.19730 -0.38436 -0.23553 35 1PX 0.03652 -0.05627 -0.05586 -0.10651 -0.06230 36 1PY -0.00323 0.01247 -0.02161 0.00542 0.05221 37 1PZ 0.01946 -0.03233 -0.05837 -0.06063 -0.02003 38 14 H 1S 0.01493 -0.03799 -0.05844 -0.14594 -0.11146 39 15 H 1S 0.01418 -0.03211 -0.08919 -0.14877 -0.06605 40 16 H 1S 0.02278 -0.01771 -0.11024 -0.03100 0.14815 41 17 S 1S 0.52352 0.27550 0.06809 0.03658 0.07429 42 1PX -0.16427 0.03664 -0.04420 -0.00574 -0.08420 43 1PY 0.11618 0.25312 -0.13499 0.00421 -0.14241 44 1PZ -0.07538 -0.14159 -0.08501 0.10371 0.03367 45 1D 0 -0.00724 -0.00592 -0.00680 0.00884 0.00346 46 1D+1 -0.00539 0.00457 0.01419 -0.01371 0.00085 47 1D-1 -0.03234 -0.04499 0.01432 -0.00064 0.03589 48 1D+2 -0.03499 -0.04617 -0.00455 0.00589 0.01431 49 1D-2 0.01160 -0.00743 0.01856 -0.00311 0.01020 50 18 O 1S 0.39606 0.50369 -0.05943 -0.05364 -0.24203 51 1PX -0.01749 0.01567 -0.00391 -0.00012 -0.02210 52 1PY -0.20262 -0.19114 -0.00594 0.01464 0.03557 53 1PZ 0.11923 0.11208 -0.02578 0.01011 -0.02481 54 19 O 1S 0.30051 -0.21539 0.60715 -0.25991 0.34612 55 1PX -0.03894 0.12738 -0.06928 0.07640 0.07472 56 1PY 0.08994 0.06137 0.01290 -0.00344 0.07342 57 1PZ 0.11820 -0.08205 0.09947 -0.00186 0.02985 6 7 8 9 10 O O O O O Eigenvalues -- -0.90312 -0.86575 -0.79886 -0.78185 -0.71131 1 1 C 1S 0.29011 -0.28025 -0.07812 0.18776 -0.12146 2 1PX 0.05507 0.08643 -0.09356 -0.02356 0.15178 3 1PY -0.10893 -0.05075 0.03997 -0.19332 -0.17686 4 1PZ 0.03316 0.04337 0.22749 0.01283 0.11046 5 2 C 1S -0.13223 -0.09582 0.13854 -0.23086 -0.18990 6 1PX 0.15564 -0.21704 0.08115 -0.10673 -0.08215 7 1PY -0.04128 0.10681 0.06997 -0.15823 0.15102 8 1PZ 0.09478 -0.06631 0.12662 -0.15703 0.06368 9 3 C 1S 0.13918 -0.08727 0.10077 -0.23454 0.21432 10 1PX -0.10294 -0.17580 -0.08186 0.05772 0.15835 11 1PY 0.16715 0.16007 -0.08127 0.21409 -0.01221 12 1PZ 0.03956 0.00586 -0.14267 0.11804 0.08639 13 4 C 1S -0.25467 -0.25284 -0.25972 0.11395 0.14322 14 1PX -0.09751 0.02570 -0.00954 0.20761 -0.15398 15 1PY 0.07318 -0.09310 -0.00750 0.09512 0.20623 16 1PZ -0.00886 0.07626 -0.23604 -0.02909 -0.08225 17 5 C 1S -0.12071 0.29882 -0.19118 -0.15798 -0.23638 18 1PX -0.06778 -0.02290 -0.07368 0.05048 -0.09729 19 1PY -0.14793 -0.21857 -0.18221 0.02654 -0.05542 20 1PZ -0.03692 0.03195 -0.12968 -0.05549 -0.15002 21 6 C 1S 0.24565 0.25661 0.20448 0.09797 0.25377 22 1PX -0.04515 0.09349 -0.03747 -0.03822 -0.04293 23 1PY -0.05206 -0.00839 -0.04230 -0.10112 -0.18167 24 1PZ -0.10878 0.22513 -0.01653 -0.16431 -0.06074 25 7 H 1S 0.14377 -0.12971 -0.11483 0.16658 -0.04999 26 8 H 1S -0.10500 -0.11170 -0.21336 0.12160 0.08089 27 9 H 1S -0.06956 0.17026 -0.15536 -0.09658 -0.21091 28 10 H 1S 0.13088 0.14125 0.11749 0.08661 0.22424 29 11 C 1S 0.35788 0.25506 -0.04376 0.23159 -0.22783 30 1PX 0.01890 -0.05857 -0.02290 -0.01688 0.15234 31 1PY -0.02914 0.02640 -0.05048 0.15040 -0.18534 32 1PZ -0.00138 -0.01491 -0.05664 0.06246 -0.01145 33 12 H 1S 0.14696 0.15782 -0.00948 0.13290 -0.20942 34 13 C 1S -0.34247 0.26898 -0.15520 0.18079 0.19702 35 1PX -0.02583 -0.05546 0.06107 -0.11013 -0.19189 36 1PY 0.00352 0.04799 0.02976 -0.05131 0.06705 37 1PZ -0.01152 -0.00382 0.06912 -0.10097 -0.07671 38 14 H 1S -0.14958 0.11631 -0.12163 0.16336 0.13561 39 15 H 1S -0.14227 0.16736 -0.07929 0.10336 0.18448 40 16 H 1S 0.15756 0.10985 -0.06670 0.18586 -0.15580 41 17 S 1S -0.21772 -0.00688 0.33640 0.32313 -0.13918 42 1PX 0.08128 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0.83580 29 11 C 1S 1.12037 30 1PX 1.10701 31 1PY 1.04203 32 1PZ 1.09081 33 12 H 1S 0.83721 34 13 C 1S 1.12113 35 1PX 1.03338 36 1PY 1.12304 37 1PZ 1.03417 38 14 H 1S 0.84308 39 15 H 1S 0.83931 40 16 H 1S 0.83918 41 17 S 1S 1.85365 42 1PX 1.03395 43 1PY 0.76803 44 1PZ 0.80289 45 1D 0 0.06491 46 1D+1 0.05191 47 1D-1 0.06991 48 1D+2 0.08297 49 1D-2 0.09417 50 18 O 1S 1.88304 51 1PX 1.73951 52 1PY 1.41178 53 1PZ 1.61840 54 19 O 1S 1.88044 55 1PX 1.42570 56 1PY 1.61751 57 1PZ 1.64877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843425 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047223 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.414905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095725 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250113 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851080 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820993 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850308 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835803 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360228 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837207 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311731 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843084 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839307 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839182 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822391 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652737 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572423 Mulliken charges: 1 1 C 0.156575 2 C -0.047223 3 C 0.087864 4 C -0.414905 5 C -0.095725 6 C -0.250113 7 H 0.148920 8 H 0.179007 9 H 0.149692 10 H 0.164197 11 C -0.360228 12 H 0.162793 13 C -0.311731 14 H 0.156916 15 H 0.160693 16 H 0.160818 17 S 1.177609 18 O -0.652737 19 O -0.572423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305495 2 C -0.047223 3 C 0.087864 4 C -0.235898 5 C 0.053967 6 C -0.085916 11 C -0.036617 13 C 0.005879 17 S 1.177609 18 O -0.652737 19 O -0.572423 APT charges: 1 1 C 0.368863 2 C -0.047117 3 C 0.178130 4 C -0.547563 5 C -0.051864 6 C -0.365295 7 H 0.104676 8 H 0.170951 9 H 0.173232 10 H 0.202655 11 C -0.468984 12 H 0.175489 13 C -0.393269 14 H 0.202097 15 H 0.170081 16 H 0.205965 17 S 1.410057 18 O -0.714754 19 O -0.773344 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473539 2 C -0.047117 3 C 0.178130 4 C -0.376613 5 C 0.121368 6 C -0.162640 11 C -0.087529 13 C -0.021091 17 S 1.410057 18 O -0.714754 19 O -0.773344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7544 Y= -1.5131 Z= 3.5088 Tot= 3.8948 N-N= 3.528299789396D+02 E-N=-6.337311878238D+02 KE=-3.453677741430D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173134 -0.999007 2 O -1.112685 -0.981404 3 O -1.038928 -0.956445 4 O -1.012095 -1.001022 5 O -0.983434 -0.945904 6 O -0.903117 -0.878604 7 O -0.865754 -0.847311 8 O -0.798858 -0.728141 9 O -0.781845 -0.749668 10 O -0.711305 -0.715785 11 O -0.645880 -0.621828 12 O -0.637439 -0.550911 13 O -0.613042 -0.595415 14 O -0.597717 -0.544792 15 O -0.556924 -0.514937 16 O -0.547788 -0.455827 17 O -0.527887 -0.491418 18 O -0.519131 -0.510197 19 O -0.504792 -0.471789 20 O -0.494270 -0.420945 21 O -0.472691 -0.401013 22 O -0.467119 -0.398023 23 O -0.452884 -0.421560 24 O -0.433341 -0.421689 25 O -0.409203 -0.345537 26 O -0.397157 -0.289643 27 O -0.387930 -0.366506 28 O -0.360104 -0.364195 29 O -0.321900 -0.278872 30 V -0.008843 -0.212626 31 V -0.001710 -0.250656 32 V 0.017869 -0.190065 33 V 0.034458 -0.194381 34 V 0.041592 -0.142882 35 V 0.063319 -0.236914 36 V 0.113716 -0.216540 37 V 0.116613 -0.147339 38 V 0.126951 -0.230049 39 V 0.135436 -0.201777 40 V 0.136017 -0.215577 41 V 0.148314 -0.241152 42 V 0.183315 -0.237937 43 V 0.188767 -0.257053 44 V 0.201534 -0.212523 45 V 0.202650 -0.185661 46 V 0.203803 -0.170677 47 V 0.204231 -0.197045 48 V 0.206895 -0.169727 49 V 0.209742 -0.163069 50 V 0.211811 -0.216114 51 V 0.213471 -0.224417 52 V 0.221162 -0.246121 53 V 0.223838 -0.242019 54 V 0.228087 -0.129234 55 V 0.232185 -0.122501 56 V 0.235151 -0.246674 57 V 0.267582 -0.036090 Total kinetic energy from orbitals=-3.453677741430D+01 Exact polarizability: 89.129 7.453 110.065 9.831 12.803 79.802 Approx polarizability: 63.231 7.792 92.926 9.999 9.851 63.860 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6678 -4.1827 -2.3079 0.0126 0.0566 0.0861 Low frequencies --- 55.4716 111.0399 177.5538 Diagonal vibrational polarizability: 31.2621640 11.6065950 24.3587561 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.4712 111.0398 177.5538 Red. masses -- 4.0824 6.3296 5.3406 Frc consts -- 0.0074 0.0460 0.0992 IR Inten -- 0.3157 4.3228 4.9352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 2 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 3 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 4 6 0.04 0.02 -0.01 0.02 -0.11 0.09 -0.01 -0.01 0.02 5 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 6 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 7 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 8 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 9 1 0.06 0.06 0.03 -0.03 -0.17 0.02 0.30 0.02 0.00 10 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 11 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 13 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 14 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 15 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 16 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 17 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 19 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 4 5 6 A A A Frequencies -- 226.4370 293.3667 302.7610 Red. masses -- 7.0885 6.4027 3.2807 Frc consts -- 0.2141 0.3247 0.1772 IR Inten -- 14.5720 5.2829 5.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.06 0.05 -0.07 0.05 0.03 -0.01 2 6 -0.04 0.00 0.08 0.10 0.08 -0.04 0.03 0.03 0.01 3 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 0.05 0.00 4 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 0.01 0.01 5 6 0.10 -0.08 -0.02 0.02 0.12 0.01 -0.13 0.06 0.07 6 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 0.02 0.05 0.00 7 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 0.01 0.01 0.03 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 0.05 0.02 -0.03 9 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 -0.33 0.10 0.14 10 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 0.01 0.05 -0.01 11 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 0.13 0.08 0.15 12 1 0.05 0.11 -0.21 -0.20 -0.16 -0.16 0.14 0.24 0.26 13 6 0.04 0.09 -0.04 0.00 0.12 0.12 0.06 -0.22 -0.09 14 1 0.10 0.15 -0.14 -0.14 0.17 0.15 0.27 -0.37 -0.03 15 1 0.05 0.09 -0.03 0.04 0.15 0.26 -0.10 -0.35 -0.25 16 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 0.28 -0.04 0.20 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 -0.01 -0.05 0.01 18 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 -0.07 -0.05 0.01 19 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 -0.06 0.09 -0.15 7 8 9 A A A Frequencies -- 345.4401 363.7820 392.3762 Red. masses -- 3.5112 6.8788 2.6570 Frc consts -- 0.2469 0.5363 0.2410 IR Inten -- 0.9043 35.1305 2.4905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 2 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 3 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 4 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 0.06 -0.02 0.06 5 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 6 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 8 1 -0.11 0.06 -0.04 0.02 0.06 -0.04 0.13 -0.10 0.09 9 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 10 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.04 -0.08 12 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 13 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 14 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 15 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 16 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.38 0.22 -0.13 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 19 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4336 470.6177 512.3468 Red. masses -- 3.3183 2.9870 3.6170 Frc consts -- 0.3879 0.3898 0.5594 IR Inten -- 12.1678 7.9734 9.9992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 2 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 3 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 4 6 0.02 0.00 0.09 0.01 0.05 0.05 -0.04 -0.10 0.14 5 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.22 6 6 -0.03 0.02 0.04 -0.11 0.17 0.02 0.09 0.08 0.03 7 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 10 1 -0.10 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 11 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 13 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 14 1 -0.23 -0.23 0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 15 1 0.12 0.06 -0.10 -0.18 -0.16 0.40 -0.31 -0.14 0.04 16 1 -0.28 -0.29 0.42 0.18 0.01 -0.12 -0.24 -0.22 0.28 17 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 19 8 -0.07 0.00 -0.05 0.07 -0.06 -0.11 0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0879 614.5907 618.2862 Red. masses -- 2.7353 1.8372 1.2966 Frc consts -- 0.5092 0.4089 0.2920 IR Inten -- 8.9995 6.2162 5.1980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.06 0.06 0.06 0.05 0.02 0.03 -0.03 2 6 -0.05 0.03 0.02 0.01 0.07 -0.07 -0.05 -0.03 0.04 3 6 0.15 -0.05 0.00 0.00 0.05 -0.06 -0.03 -0.03 0.05 4 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 -0.02 0.00 0.04 5 6 -0.06 0.06 0.00 0.04 -0.09 0.10 0.02 0.00 0.02 6 6 0.07 0.08 -0.11 0.00 -0.03 0.07 -0.02 0.06 -0.02 7 1 -0.13 0.06 -0.07 0.01 0.02 0.12 0.05 0.04 -0.05 8 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 0.02 0.02 9 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 0.02 -0.05 0.01 10 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 -0.11 0.07 -0.03 11 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 12 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 -0.02 -0.02 0.04 13 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.01 14 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 -0.34 -0.29 0.47 15 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 0.34 0.32 -0.54 16 1 0.16 0.16 -0.39 0.28 0.29 -0.45 0.07 0.05 -0.10 17 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.01 18 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 0.06 -0.01 -0.03 16 17 18 A A A Frequencies -- 630.1687 698.5105 751.3589 Red. masses -- 6.5038 3.5303 4.7956 Frc consts -- 1.5217 1.0149 1.5951 IR Inten -- 60.0250 47.4647 3.1367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 2 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 3 6 0.00 -0.02 0.07 -0.03 -0.02 0.00 0.18 0.17 -0.28 4 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 5 6 -0.02 -0.03 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 6 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 7 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 10 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.15 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 13 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 14 1 0.05 -0.10 0.01 -0.05 0.03 0.02 0.20 0.22 -0.37 15 1 -0.11 -0.03 -0.23 0.07 -0.02 0.18 -0.02 0.01 -0.02 16 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.02 0.09 -0.03 -0.07 19 20 21 A A A Frequencies -- 821.2779 837.6952 864.5131 Red. masses -- 2.3203 3.9179 1.8650 Frc consts -- 0.9221 1.6199 0.8213 IR Inten -- 14.0026 3.1462 15.0948 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 0.08 0.07 0.16 -0.01 -0.11 -0.05 2 6 -0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 -0.05 3 6 0.02 0.06 0.05 0.06 -0.08 0.05 0.02 0.07 0.07 4 6 0.07 0.08 0.14 -0.03 0.14 0.06 0.09 -0.04 -0.03 5 6 0.07 -0.01 -0.07 -0.13 0.09 -0.18 -0.05 0.00 0.06 6 6 0.09 -0.10 0.00 -0.09 -0.20 0.12 -0.07 0.03 0.03 7 1 0.12 -0.14 0.01 0.05 0.12 0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.24 -0.04 0.08 0.12 0.33 -0.07 -0.11 9 1 -0.52 0.03 0.12 0.43 0.13 -0.32 0.41 -0.12 -0.10 10 1 -0.51 0.06 0.33 0.35 -0.25 0.12 0.51 -0.08 -0.08 11 6 -0.02 0.08 0.04 0.08 -0.10 0.00 0.00 0.09 0.05 12 1 -0.04 -0.03 -0.01 0.08 -0.24 -0.14 -0.02 -0.13 -0.12 13 6 -0.12 0.00 -0.08 -0.07 0.05 -0.02 -0.05 -0.03 -0.06 14 1 -0.20 0.07 -0.10 0.09 -0.09 0.03 -0.24 0.10 -0.09 15 1 -0.12 0.00 -0.01 -0.22 -0.07 -0.18 0.06 0.06 0.07 16 1 -0.13 0.20 -0.02 -0.02 -0.01 -0.05 -0.27 0.27 0.00 17 16 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.11 0.01 -0.12 0.03 0.03 -0.02 22 23 24 A A A Frequencies -- 932.0599 948.8451 966.8566 Red. masses -- 1.7872 1.5852 1.5876 Frc consts -- 0.9147 0.8409 0.8744 IR Inten -- 7.3118 9.8329 3.1719 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 2 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 3 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 4 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 5 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 6 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 7 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 8 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 1 -0.19 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.22 10 1 0.13 -0.10 -0.26 0.30 -0.08 -0.04 -0.53 0.09 0.12 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 13 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 14 1 -0.47 0.26 -0.15 0.21 -0.12 0.07 -0.06 0.02 -0.01 15 1 0.41 0.20 0.38 -0.20 -0.09 -0.19 0.02 0.01 0.03 16 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.02 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 25 26 27 A A A Frequencies -- 1029.5904 1036.3788 1042.0310 Red. masses -- 1.3817 3.0853 1.4270 Frc consts -- 0.8629 1.9525 0.9130 IR Inten -- 15.6783 61.7125 136.7651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.28 0.08 -0.07 0.07 0.01 0.01 2 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 3 6 0.03 0.03 -0.04 -0.02 0.00 -0.01 0.00 0.01 -0.01 4 6 0.01 -0.01 -0.01 0.03 0.06 -0.01 0.01 0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.04 0.00 0.01 -0.01 0.02 -0.01 7 1 -0.03 0.01 0.00 0.44 -0.13 0.01 0.10 -0.11 0.11 8 1 -0.05 -0.04 0.07 -0.14 0.06 0.08 -0.06 -0.03 0.07 9 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 10 1 -0.01 0.01 0.03 0.08 -0.11 -0.44 0.01 -0.01 -0.13 11 6 -0.09 -0.07 0.12 0.02 0.02 0.03 -0.02 -0.01 0.04 12 1 0.34 0.30 -0.49 0.02 -0.06 -0.07 0.10 0.07 -0.16 13 6 0.02 0.02 -0.04 0.02 0.10 -0.05 -0.08 -0.05 0.12 14 1 -0.10 -0.07 0.13 -0.02 -0.26 0.34 0.37 0.25 -0.45 15 1 -0.08 -0.08 0.15 -0.33 -0.21 0.08 0.27 0.27 -0.52 16 1 0.34 0.28 -0.50 -0.09 0.09 -0.01 0.08 0.11 -0.15 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.19 -0.08 0.08 -0.04 -0.01 0.02 28 29 30 A A A Frequencies -- 1060.8924 1073.9455 1091.9420 Red. masses -- 2.0754 2.3549 1.9596 Frc consts -- 1.3762 1.6003 1.3767 IR Inten -- 9.6499 140.3319 116.7001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 2 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 3 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.01 -0.09 -0.03 0.02 -0.05 -0.02 -0.06 0.06 0.04 5 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 6 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 7 1 0.02 -0.44 0.60 -0.10 0.27 -0.33 -0.11 0.02 0.03 8 1 -0.05 -0.35 0.28 -0.23 -0.34 0.42 0.45 0.44 -0.64 9 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 10 1 0.00 0.13 0.00 0.14 0.02 0.31 -0.11 -0.06 -0.21 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 13 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 14 1 0.01 -0.08 0.10 -0.10 0.09 -0.08 0.05 -0.01 -0.01 15 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 16 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.00 0.08 -0.08 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 0.01 -0.18 0.10 0.00 -0.15 0.09 19 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.7292 1145.9334 1195.4968 Red. masses -- 1.7388 1.1685 1.4630 Frc consts -- 1.2822 0.9040 1.2319 IR Inten -- 52.9795 3.5865 6.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 2 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 3 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 4 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 5 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 8 1 0.74 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 1 -0.09 0.08 -0.03 0.12 0.62 0.07 -0.04 -0.10 0.00 10 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 14 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.09 -0.05 15 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 16 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 17 16 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1198.7286 1225.2756 1257.9413 Red. masses -- 1.4998 2.2666 1.8276 Frc consts -- 1.2697 2.0049 1.7040 IR Inten -- 20.5888 13.8643 41.9837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 2 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 3 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 4 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 5 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 6 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 7 1 0.62 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.21 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 1 -0.03 -0.03 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 10 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 11 6 0.01 0.02 0.01 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 13 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 14 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 15 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 16 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.2534 1312.7363 1330.4722 Red. masses -- 2.2652 2.4128 1.1564 Frc consts -- 2.2947 2.4498 1.2060 IR Inten -- 16.5365 0.1578 18.1490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 2 6 0.00 0.00 0.01 -0.06 0.20 0.08 -0.04 0.02 -0.01 3 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 4 6 -0.01 -0.13 0.02 0.09 -0.03 0.08 -0.03 0.03 -0.02 5 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 6 6 0.05 -0.04 0.18 0.00 -0.01 0.01 0.00 0.01 -0.01 7 1 -0.04 -0.02 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 8 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 9 1 -0.18 -0.60 -0.12 0.05 0.12 0.00 -0.01 -0.03 0.00 10 1 -0.22 -0.13 -0.59 -0.04 -0.04 -0.18 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 12 1 0.00 0.14 0.09 -0.03 -0.42 -0.26 0.05 0.43 0.28 13 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 14 1 -0.03 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 15 1 -0.01 -0.01 -0.02 0.37 0.26 0.41 0.28 0.23 0.33 16 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.7929 1737.1378 1791.1216 Red. masses -- 1.4501 8.5745 9.7414 Frc consts -- 1.5590 15.2451 18.4128 IR Inten -- 40.2140 6.3938 6.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 2 6 -0.01 -0.10 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.13 3 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 4 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 5 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.06 -0.03 9 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 10 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 11 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 12 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 13 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 14 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 15 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 16 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.5781 2705.3463 2720.1667 Red. masses -- 9.9228 1.0676 1.0704 Frc consts -- 19.0175 4.6035 4.6665 IR Inten -- 0.5086 55.6895 40.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 2 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.01 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 10 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.15 0.06 -0.07 13 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 15 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 16 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.13 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7347 2729.4043 2757.9629 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7835 4.7991 4.8054 IR Inten -- 78.4125 75.7742 100.3659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 13 6 -0.02 0.08 0.03 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 15 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 16 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0694 2781.0716 2789.7547 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9020 4.8096 4.8371 IR Inten -- 157.5007 169.4885 124.1185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 8 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 9 1 -0.13 0.07 -0.43 -0.01 0.00 -0.03 -0.02 0.01 -0.05 10 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 12 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 13 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 14 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 15 1 -0.05 0.06 0.00 0.37 -0.47 -0.04 0.19 -0.24 -0.02 16 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.588611611.429571861.93969 X 0.99514 -0.07501 0.06377 Y 0.07168 0.99602 0.05300 Z -0.06749 -0.04817 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05375 0.04652 Rotational constants (GHZ): 1.35737 1.11996 0.96928 Zero-point vibrational energy 353121.9 (Joules/Mol) 84.39815 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.81 159.76 255.46 325.79 422.09 (Kelvin) 435.61 497.01 523.40 564.54 640.88 677.11 737.15 808.72 884.26 889.57 906.67 1005.00 1081.04 1181.63 1205.26 1243.84 1341.02 1365.17 1391.09 1481.35 1491.12 1499.25 1526.39 1545.17 1571.06 1609.60 1648.74 1720.05 1724.70 1762.90 1809.89 1886.60 1888.73 1914.25 1943.49 2499.35 2577.02 2594.94 3892.39 3913.71 3918.84 3927.00 3968.09 3989.82 4001.34 4013.83 Zero-point correction= 0.134497 (Hartree/Particle) Thermal correction to Energy= 0.144090 Thermal correction to Enthalpy= 0.145035 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102139 Sum of electronic and thermal Energies= 0.111732 Sum of electronic and thermal Enthalpies= 0.112676 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.418 37.973 95.491 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.641 32.011 24.457 Vibration 1 0.596 1.975 4.612 Vibration 2 0.607 1.940 3.251 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.454 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143820D-45 -45.842180 -105.555520 Total V=0 0.105201D+17 16.022019 36.892063 Vib (Bot) 0.234970D-59 -59.628987 -137.300817 Vib (Bot) 1 0.372459D+01 0.571078 1.314957 Vib (Bot) 2 0.184408D+01 0.265780 0.611981 Vib (Bot) 3 0.113216D+01 0.053908 0.124127 Vib (Bot) 4 0.871162D+00 -0.059901 -0.137927 Vib (Bot) 5 0.650656D+00 -0.186649 -0.429775 Vib (Bot) 6 0.627162D+00 -0.202620 -0.466550 Vib (Bot) 7 0.535674D+00 -0.271100 -0.624230 Vib (Bot) 8 0.502574D+00 -0.298800 -0.688012 Vib (Bot) 9 0.456769D+00 -0.340303 -0.783577 Vib (Bot) 10 0.386413D+00 -0.412949 -0.950849 Vib (Bot) 11 0.358224D+00 -0.445846 -1.026598 Vib (Bot) 12 0.317253D+00 -0.498594 -1.148055 Vib (Bot) 13 0.275947D+00 -0.559175 -1.287548 Vib (Bot) 14 0.239305D+00 -0.621048 -1.430015 Vib (Bot) 15 0.236954D+00 -0.625337 -1.439891 Vib (V=0) 0.171875D+03 2.235212 5.146765 Vib (V=0) 1 0.425800D+01 0.629206 1.448800 Vib (V=0) 2 0.241066D+01 0.382136 0.879902 Vib (V=0) 3 0.173765D+01 0.239963 0.552535 Vib (V=0) 4 0.150445D+01 0.177378 0.408429 Vib (V=0) 5 0.132058D+01 0.120765 0.278072 Vib (V=0) 6 0.130208D+01 0.114638 0.263963 Vib (V=0) 7 0.123277D+01 0.090881 0.209261 Vib (V=0) 8 0.120893D+01 0.082401 0.189735 Vib (V=0) 9 0.117723D+01 0.070861 0.163163 Vib (V=0) 10 0.113191D+01 0.053813 0.123910 Vib (V=0) 11 0.111508D+01 0.047306 0.108927 Vib (V=0) 12 0.109216D+01 0.038285 0.088154 Vib (V=0) 13 0.107109D+01 0.029827 0.068679 Vib (V=0) 14 0.105432D+01 0.022971 0.052893 Vib (V=0) 15 0.105331D+01 0.022554 0.051933 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714979D+06 5.854294 13.480009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011278 0.000062468 -0.000118080 2 6 -0.000020788 -0.000034707 0.000010842 3 6 0.000014106 0.000077328 -0.000001806 4 6 0.000081256 -0.000125803 -0.000171312 5 6 0.000006535 -0.000018847 0.000016250 6 6 0.000008290 0.000018078 0.000007853 7 1 -0.000006091 -0.000014806 0.000029592 8 1 0.000021448 -0.000010351 0.000008204 9 1 0.000014053 -0.000001164 0.000003705 10 1 0.000007555 0.000007956 -0.000016621 11 6 -0.000019670 -0.000032238 -0.000026744 12 1 -0.000005770 -0.000011680 0.000003425 13 6 -0.000004729 0.000025505 -0.000017584 14 1 -0.000001495 0.000010952 -0.000000375 15 1 0.000001155 0.000008453 -0.000003168 16 1 -0.000002467 -0.000013906 0.000003506 17 16 -0.000144627 0.000187785 0.000140948 18 8 0.000033178 0.000006231 0.000008946 19 8 0.000006782 -0.000141255 0.000122420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187785 RMS 0.000058812 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208228 RMS 0.000029823 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02898 Eigenvalues --- 0.03564 0.03870 0.04374 0.04506 0.04940 Eigenvalues --- 0.05621 0.05757 0.08011 0.08482 0.08547 Eigenvalues --- 0.08718 0.09494 0.09669 0.09931 0.10454 Eigenvalues --- 0.10644 0.10690 0.13705 0.14378 0.15122 Eigenvalues --- 0.15569 0.16570 0.20027 0.25076 0.25912 Eigenvalues --- 0.26110 0.26827 0.26916 0.27071 0.27926 Eigenvalues --- 0.28086 0.28605 0.30254 0.32569 0.34554 Eigenvalues --- 0.36382 0.43400 0.48690 0.64558 0.77314 Eigenvalues --- 0.78158 Angle between quadratic step and forces= 63.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080817 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88508 0.00002 0.00000 -0.00004 -0.00004 2.88504 R2 2.86199 0.00002 0.00000 -0.00010 -0.00010 2.86189 R3 2.09469 -0.00001 0.00000 -0.00011 -0.00011 2.09459 R4 2.72830 0.00011 0.00000 0.00062 0.00062 2.72892 R5 2.80504 0.00003 0.00000 -0.00002 -0.00002 2.80502 R6 2.51957 0.00004 0.00000 0.00005 0.00005 2.51962 R7 2.85328 0.00005 0.00000 0.00002 0.00002 2.85330 R8 2.52326 0.00006 0.00000 0.00009 0.00009 2.52336 R9 2.82124 0.00001 0.00000 -0.00016 -0.00016 2.82109 R10 2.08731 0.00001 0.00000 -0.00012 -0.00012 2.08719 R11 3.54943 0.00021 0.00000 0.00172 0.00172 3.55115 R12 2.53716 0.00003 0.00000 0.00009 0.00009 2.53725 R13 2.04660 0.00001 0.00000 0.00007 0.00007 2.04666 R14 2.03985 0.00001 0.00000 0.00003 0.00003 2.03988 R15 2.04223 0.00000 0.00000 -0.00004 -0.00004 2.04219 R16 2.04064 0.00001 0.00000 0.00006 0.00006 2.04070 R17 2.04285 0.00001 0.00000 0.00004 0.00004 2.04289 R18 2.04478 0.00000 0.00000 -0.00002 -0.00002 2.04475 R19 2.75137 -0.00003 0.00000 -0.00012 -0.00012 2.75125 R20 3.21782 -0.00011 0.00000 -0.00126 -0.00126 3.21656 A1 1.89810 0.00001 0.00000 -0.00001 -0.00001 1.89809 A2 1.99511 0.00000 0.00000 0.00030 0.00030 1.99541 A3 1.89113 0.00001 0.00000 0.00019 0.00019 1.89132 A4 2.00188 0.00000 0.00000 0.00028 0.00028 2.00216 A5 1.86429 -0.00001 0.00000 -0.00040 -0.00040 1.86389 A6 1.80376 -0.00001 0.00000 -0.00044 -0.00044 1.80332 A7 1.96106 -0.00001 0.00000 0.00000 0.00000 1.96106 A8 2.13051 -0.00004 0.00000 -0.00026 -0.00026 2.13025 A9 2.19161 0.00005 0.00000 0.00026 0.00026 2.19187 A10 1.96090 0.00000 0.00000 0.00014 0.00014 1.96104 A11 2.18214 0.00004 0.00000 0.00012 0.00012 2.18226 A12 2.14009 -0.00004 0.00000 -0.00027 -0.00027 2.13983 A13 1.92227 0.00001 0.00000 0.00031 0.00031 1.92258 A14 1.97199 0.00001 0.00000 0.00046 0.00046 1.97246 A15 1.81624 -0.00002 0.00000 -0.00084 -0.00084 1.81540 A16 1.98928 -0.00001 0.00000 0.00006 0.00006 1.98934 A17 1.82956 -0.00001 0.00000 -0.00005 -0.00005 1.82951 A18 1.92105 0.00001 0.00000 -0.00007 -0.00007 1.92098 A19 2.02621 -0.00001 0.00000 0.00017 0.00017 2.02638 A20 2.07121 0.00001 0.00000 0.00004 0.00004 2.07125 A21 2.18574 0.00000 0.00000 -0.00020 -0.00020 2.18553 A22 2.00673 0.00000 0.00000 -0.00003 -0.00003 2.00670 A23 2.07733 0.00000 0.00000 0.00004 0.00004 2.07737 A24 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19880 A25 2.15393 0.00002 0.00000 0.00015 0.00015 2.15408 A26 2.15748 -0.00001 0.00000 -0.00010 -0.00010 2.15738 A27 1.97164 -0.00001 0.00000 -0.00005 -0.00005 1.97159 A28 2.15656 0.00000 0.00000 -0.00003 -0.00003 2.15653 A29 2.15347 0.00001 0.00000 0.00008 0.00008 2.15355 A30 1.97309 -0.00001 0.00000 -0.00005 -0.00005 1.97305 A31 1.86887 0.00002 0.00000 -0.00025 -0.00025 1.86861 A32 1.69189 -0.00001 0.00000 -0.00017 -0.00017 1.69172 A33 1.94160 0.00001 0.00000 0.00083 0.00083 1.94242 A34 2.03398 0.00003 0.00000 0.00048 0.00048 2.03446 D1 0.87959 0.00000 0.00000 0.00031 0.00031 0.87990 D2 -2.26567 0.00000 0.00000 0.00095 0.00095 -2.26472 D3 -3.14142 0.00001 0.00000 0.00093 0.00093 -3.14049 D4 -0.00350 0.00001 0.00000 0.00157 0.00157 -0.00193 D5 -1.14072 0.00000 0.00000 0.00068 0.00068 -1.14004 D6 1.99720 0.00000 0.00000 0.00132 0.00132 1.99852 D7 -0.92799 -0.00001 0.00000 -0.00023 -0.00023 -0.92822 D8 2.23909 -0.00001 0.00000 -0.00027 -0.00027 2.23881 D9 3.09676 -0.00002 0.00000 -0.00087 -0.00087 3.09590 D10 -0.01934 -0.00002 0.00000 -0.00091 -0.00091 -0.02025 D11 1.10958 0.00000 0.00000 -0.00022 -0.00022 1.10935 D12 -2.00653 0.00000 0.00000 -0.00026 -0.00026 -2.00680 D13 1.00044 -0.00001 0.00000 -0.00118 -0.00118 0.99926 D14 -1.04174 -0.00002 0.00000 -0.00106 -0.00106 -1.04279 D15 3.12339 -0.00001 0.00000 -0.00097 -0.00097 3.12242 D16 -0.00164 0.00000 0.00000 -0.00063 -0.00063 -0.00227 D17 3.12913 -0.00001 0.00000 -0.00115 -0.00115 3.12797 D18 -3.13941 0.00000 0.00000 -0.00129 -0.00129 -3.14070 D19 -0.00864 -0.00001 0.00000 -0.00182 -0.00182 -0.01046 D20 -0.00752 0.00000 0.00000 -0.00056 -0.00056 -0.00808 D21 -3.13577 0.00000 0.00000 -0.00058 -0.00058 -3.13635 D22 3.12990 0.00000 0.00000 0.00016 0.00016 3.13007 D23 0.00165 0.00000 0.00000 0.00014 0.00014 0.00180 D24 -0.87369 0.00000 0.00000 0.00087 0.00087 -0.87282 D25 -3.12056 0.00000 0.00000 0.00016 0.00016 -3.12040 D26 1.07915 -0.00002 0.00000 0.00053 0.00053 1.07968 D27 2.27843 0.00001 0.00000 0.00138 0.00138 2.27981 D28 0.03156 0.00000 0.00000 0.00066 0.00066 0.03223 D29 -2.05191 -0.00001 0.00000 0.00103 0.00103 -2.05088 D30 -0.00922 0.00000 0.00000 0.00005 0.00005 -0.00917 D31 -3.13202 0.00001 0.00000 0.00024 0.00024 -3.13177 D32 3.12048 -0.00001 0.00000 -0.00052 -0.00052 3.11996 D33 -0.00232 0.00000 0.00000 -0.00033 -0.00033 -0.00265 D34 0.88622 -0.00001 0.00000 -0.00083 -0.00083 0.88540 D35 -2.24905 -0.00001 0.00000 -0.00082 -0.00082 -2.24987 D36 3.12363 0.00001 0.00000 0.00012 0.00012 3.12375 D37 -0.01164 0.00001 0.00000 0.00012 0.00012 -0.01152 D38 -1.05798 0.00001 0.00000 0.00003 0.00003 -1.05795 D39 2.08994 0.00001 0.00000 0.00003 0.00003 2.08997 D40 0.92330 0.00001 0.00000 -0.00014 -0.00013 0.92316 D41 -1.08013 0.00000 0.00000 -0.00089 -0.00089 -1.08102 D42 2.94241 0.00001 0.00000 -0.00016 -0.00016 2.94225 D43 0.93898 -0.00001 0.00000 -0.00092 -0.00092 0.93807 D44 -1.19449 0.00000 0.00000 -0.00016 -0.00016 -1.19465 D45 3.08527 -0.00002 0.00000 -0.00091 -0.00091 3.08435 D46 0.03580 0.00001 0.00000 0.00050 0.00050 0.03630 D47 -3.13333 0.00000 0.00000 0.00055 0.00055 -3.13278 D48 -3.11259 0.00001 0.00000 0.00050 0.00050 -3.11209 D49 0.00147 0.00000 0.00000 0.00054 0.00054 0.00201 D50 0.06086 0.00002 0.00000 0.00131 0.00131 0.06218 D51 -1.88327 0.00000 0.00000 0.00144 0.00144 -1.88183 Item Value Threshold Converged? 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IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 11:34:22 2017.