Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.91743 -0.52756 0.11535 C 1.67823 -1.11099 -0.14053 C 0.51834 -0.31993 -0.25741 C 0.62182 1.07369 -0.11352 C 1.87684 1.65238 0.1466 C 3.01861 0.86128 0.25893 H 3.8056 -1.15085 0.20549 H 1.60566 -2.19201 -0.24863 H 1.9588 2.73277 0.26411 H 3.98447 1.32068 0.45988 O -2.44152 1.20039 -0.93672 S -2.93585 -0.28361 -0.30351 O -2.95936 -0.21558 1.15876 C -0.55347 2.01143 -0.18466 H -0.78538 2.42275 0.82205 H -0.3717 2.84892 -0.89186 C -0.76835 -1.01036 -0.55607 H -0.84204 -1.20679 -1.64565 H -0.811 -2.00039 -0.06002 Add virtual bond connecting atoms C14 and O11 Dist= 4.14D+00. Add virtual bond connecting atoms C17 and S12 Dist= 4.35D+00. The following ModRedundant input section has been read: B 12 17 F B 11 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 estimate D2E/DX2 ! ! R2 R(1,6) 1.3999 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4088 estimate D2E/DX2 ! ! R5 R(2,8) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4048 estimate D2E/DX2 ! ! R7 R(3,17) 1.4905 estimate D2E/DX2 ! ! R8 R(4,5) 1.4063 estimate D2E/DX2 ! ! R9 R(4,14) 1.5052 estimate D2E/DX2 ! ! R10 R(5,6) 1.3936 estimate D2E/DX2 ! ! R11 R(5,9) 1.0899 estimate D2E/DX2 ! ! R12 R(6,10) 1.0883 estimate D2E/DX2 ! ! R13 R(11,12) 1.6875 estimate D2E/DX2 ! ! R14 R(11,14) 2.1882 Frozen ! ! R15 R(12,13) 1.464 estimate D2E/DX2 ! ! R16 R(12,17) 2.3 Frozen ! ! R17 R(14,15) 1.1119 estimate D2E/DX2 ! ! R18 R(14,16) 1.1111 estimate D2E/DX2 ! ! R19 R(17,18) 1.1096 estimate D2E/DX2 ! ! R20 R(17,19) 1.1082 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9024 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0656 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0319 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8195 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.552 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.6283 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.201 estimate D2E/DX2 ! ! A8 A(2,3,17) 117.8569 estimate D2E/DX2 ! ! A9 A(4,3,17) 122.9321 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5313 estimate D2E/DX2 ! ! A11 A(3,4,14) 123.7557 estimate D2E/DX2 ! ! A12 A(5,4,14) 116.6926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8298 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.6691 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.501 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7157 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.1256 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1585 estimate D2E/DX2 ! ! A19 A(12,11,14) 116.7275 estimate D2E/DX2 ! ! A20 A(11,12,13) 109.7934 estimate D2E/DX2 ! ! A21 A(11,12,17) 87.7425 estimate D2E/DX2 ! ! A22 A(13,12,17) 98.0183 estimate D2E/DX2 ! ! A23 A(4,14,11) 117.3258 estimate D2E/DX2 ! ! A24 A(4,14,15) 110.5179 estimate D2E/DX2 ! ! A25 A(4,14,16) 111.834 estimate D2E/DX2 ! ! A26 A(11,14,15) 105.5642 estimate D2E/DX2 ! ! A27 A(11,14,16) 101.6408 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.3623 estimate D2E/DX2 ! ! A29 A(3,17,12) 130.1789 estimate D2E/DX2 ! ! A30 A(3,17,18) 109.6397 estimate D2E/DX2 ! ! A31 A(3,17,19) 110.9389 estimate D2E/DX2 ! ! A32 A(12,17,18) 95.8073 estimate D2E/DX2 ! ! A33 A(12,17,19) 101.3542 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.191 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0144 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8423 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.865 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0372 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0882 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9351 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.7913 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0556 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0374 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 178.9223 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.8651 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -1.25 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.1329 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -178.4305 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -178.9583 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 2.7442 estimate D2E/DX2 ! ! D17 D(2,3,17,12) 162.0786 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -81.6922 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 35.2794 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -19.0811 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 97.1481 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -145.8803 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.2095 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.6628 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 178.6253 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -1.247 estimate D2E/DX2 ! ! D27 D(3,4,14,11) -12.3609 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 108.6934 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -129.2135 estimate D2E/DX2 ! ! D30 D(5,4,14,11) 169.297 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -69.6486 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 52.4445 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1867 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9664 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.6858 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.161 estimate D2E/DX2 ! ! D37 D(14,11,12,13) 53.5797 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -44.1313 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 46.7854 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -76.8195 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 169.053 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 42.8549 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -79.0196 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 173.1442 estimate D2E/DX2 ! ! D45 D(13,12,17,3) -66.8201 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 171.3053 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 63.4692 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917428 -0.527563 0.115346 2 6 0 1.678226 -1.110989 -0.140533 3 6 0 0.518340 -0.319933 -0.257408 4 6 0 0.621821 1.073686 -0.113517 5 6 0 1.876843 1.652376 0.146601 6 6 0 3.018613 0.861278 0.258927 7 1 0 3.805603 -1.150854 0.205492 8 1 0 1.605662 -2.192009 -0.248626 9 1 0 1.958802 2.732769 0.264110 10 1 0 3.984473 1.320683 0.459877 11 8 0 -2.441515 1.200393 -0.936720 12 16 0 -2.935847 -0.283607 -0.303511 13 8 0 -2.959356 -0.215583 1.158759 14 6 0 -0.553472 2.011425 -0.184662 15 1 0 -0.785377 2.422747 0.822047 16 1 0 -0.371699 2.848920 -0.891861 17 6 0 -0.768350 -1.010360 -0.556071 18 1 0 -0.842036 -1.206792 -1.645649 19 1 0 -0.810996 -2.000390 -0.060024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436735 1.408817 0.000000 4 C 2.808236 2.426835 1.404844 0.000000 5 C 2.415767 2.785333 2.428736 1.406280 0.000000 6 C 1.399905 2.417859 2.813046 2.434840 1.393590 7 H 1.088794 2.155703 3.422105 3.897026 3.403187 8 H 2.150253 1.088831 2.164951 3.413350 3.874150 9 H 3.401597 3.875169 3.415538 2.163949 1.089851 10 H 2.161782 3.404746 3.901307 3.420119 2.156448 11 O 5.728084 4.790477 3.396115 3.174547 4.475052 12 S 5.873311 4.690500 3.454686 3.812525 5.206978 13 O 5.976841 4.898681 3.756433 4.013195 5.282287 14 C 4.310871 3.838215 2.566964 1.505234 2.478928 15 H 4.786911 4.413977 3.222917 2.162279 2.852563 16 H 4.820110 4.521898 3.352063 2.178155 2.750648 17 C 3.777414 2.483653 1.490456 2.543949 3.818502 18 H 4.206664 2.937052 2.136435 3.113019 4.333510 19 H 4.012620 2.644568 2.151751 3.392016 4.539810 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402441 2.475877 0.000000 9 H 2.150745 4.300772 4.963975 0.000000 10 H 1.088264 2.491024 4.301130 2.477025 0.000000 11 O 5.599783 6.771964 5.325552 4.811752 6.577102 12 S 6.089556 6.816036 4.926491 5.777396 7.144742 13 O 6.140476 6.895515 5.169757 5.803573 7.146000 14 C 3.778809 5.399423 4.725972 2.652028 4.635245 15 H 4.150377 5.850458 5.306541 2.817432 4.908888 16 H 4.095027 5.886614 5.452951 2.604034 4.810295 17 C 4.302132 4.639048 2.669597 4.703304 5.390291 18 H 4.775870 5.003039 2.985557 5.197308 5.840938 19 H 4.791323 4.701616 2.431568 5.493600 5.856308 11 12 13 14 15 11 O 0.000000 12 S 1.687476 0.000000 13 O 2.581507 1.464040 0.000000 14 C 2.188166 3.310137 3.542968 0.000000 15 H 2.707435 3.635348 3.435163 1.111948 0.000000 16 H 2.646468 4.090689 4.504686 1.111112 1.813900 17 C 2.798536 2.300000 2.893583 3.052098 3.699422 18 H 2.975811 2.652857 3.651061 3.546079 4.389338 19 H 3.697594 2.742557 3.047363 4.022004 4.510304 16 17 18 19 16 H 0.000000 17 C 3.894115 0.000000 18 H 4.151893 1.109592 0.000000 19 H 4.939711 1.108170 1.773406 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 3.167622 -0.955667 0.085781 2 6 0 1.889155 -1.466641 -0.128486 3 6 0 0.771773 -0.611201 -0.195168 4 6 0 0.958219 0.772925 -0.043443 5 6 0 2.252362 1.278246 0.174428 6 6 0 3.351498 0.423819 0.237242 7 1 0 4.022293 -1.628238 0.137343 8 1 0 1.752348 -2.540762 -0.242947 9 1 0 2.398855 2.351120 0.297941 10 1 0 4.348279 0.826729 0.405797 11 8 0 -2.121525 1.078238 -0.750340 12 16 0 -2.674330 -0.382615 -0.111678 13 8 0 -2.640045 -0.328819 1.350971 14 6 0 -0.164650 1.775186 -0.062609 15 1 0 -0.335910 2.188110 0.955523 16 1 0 0.037436 2.608707 -0.768990 17 6 0 -0.561633 -1.225916 -0.451318 18 1 0 -0.686325 -1.406448 -1.539001 19 1 0 -0.641218 -2.217227 0.037568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1762158 0.5710944 0.4939642 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 329.1618815075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104065039006 A.U. after 24 cycles NFock= 23 Conv=0.79D-08 -V/T= 1.0031 ********************************************************************** 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 -- -1.12252 -1.10960 -1.00789 -0.98548 -0.94986 Alpha occ. eigenvalues -- -0.89618 -0.83932 -0.78794 -0.75558 -0.71405 Alpha occ. eigenvalues -- -0.63209 -0.58150 -0.58086 -0.57459 -0.54515 Alpha occ. eigenvalues -- -0.53107 -0.52057 -0.51199 -0.49533 -0.47890 Alpha occ. eigenvalues -- -0.46938 -0.45837 -0.45052 -0.41149 -0.39181 Alpha occ. eigenvalues -- -0.37005 -0.36757 -0.35293 -0.30783 Alpha virt. eigenvalues -- -0.06284 -0.00563 -0.00414 0.01152 0.03715 Alpha virt. eigenvalues -- 0.05577 0.08537 0.10847 0.14185 0.15544 Alpha virt. eigenvalues -- 0.16176 0.16355 0.17046 0.17273 0.17685 Alpha virt. eigenvalues -- 0.17994 0.19602 0.20119 0.20242 0.21249 Alpha virt. eigenvalues -- 0.21345 0.21874 0.21956 0.22257 0.22315 Alpha virt. eigenvalues -- 0.22658 0.24661 0.26302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254831 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.769615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.222045 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.097052 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.199276 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856192 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837004 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861024 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844969 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.727527 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.815529 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.671739 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.764689 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853889 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861265 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607072 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843509 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843627 Mulliken charges: 1 1 C -0.069147 2 C -0.254831 3 C 0.230385 4 C -0.222045 5 C -0.097052 6 C -0.199276 7 H 0.143808 8 H 0.162996 9 H 0.138976 10 H 0.155031 11 O -0.727527 12 S 1.184471 13 O -0.671739 14 C 0.235311 15 H 0.146111 16 H 0.138735 17 C -0.607072 18 H 0.156491 19 H 0.156373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074661 2 C -0.091836 3 C 0.230385 4 C -0.222045 5 C 0.041924 6 C -0.044245 11 O -0.727527 12 S 1.184471 13 O -0.671739 14 C 0.520158 17 C -0.294208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6845 Y= 0.4632 Z= -1.9811 Tot= 3.3684 N-N= 3.291618815075D+02 E-N=-5.880211361755D+02 KE=-3.369362521265D+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 -0.002694901 -0.002024214 -0.000738864 2 6 0.004954816 -0.000443616 0.001152911 3 6 -0.033796657 -0.000269669 0.000582126 4 6 -0.029070694 -0.001482554 -0.007302815 5 6 0.000198363 0.004293064 -0.000067236 6 6 -0.001558081 0.002694265 0.000338524 7 1 0.000387940 -0.000189114 0.000002747 8 1 -0.000460670 -0.000189753 -0.000076931 9 1 0.000805442 0.000143784 0.000046603 10 1 -0.000276210 0.000189002 -0.000064978 11 8 0.044977927 -0.016369218 0.042760851 12 16 0.101889999 0.047088975 -0.007257255 13 8 -0.008313529 -0.003634113 -0.008141885 14 6 0.000292520 -0.006888362 -0.002457077 15 1 -0.020861184 -0.013742698 -0.010070826 16 1 -0.021107294 -0.015486132 -0.006686081 17 6 -0.026971053 -0.011912346 -0.011139248 18 1 -0.002812683 0.005845970 0.009033367 19 1 -0.005584051 0.012376730 0.000086065 ------------------------------------------------------------------- Cartesian Forces: Max 0.101889999 RMS 0.019574866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083974665 RMS 0.014433179 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00639 0.00871 0.01405 0.01492 0.01646 Eigenvalues --- 0.02055 0.02068 0.02084 0.02127 0.02128 Eigenvalues --- 0.02149 0.03025 0.04805 0.06030 0.07035 Eigenvalues --- 0.08039 0.12126 0.12318 0.12420 0.13157 Eigenvalues --- 0.14420 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20789 0.22000 0.22321 0.22767 0.24219 Eigenvalues --- 0.24681 0.31343 0.32395 0.32483 0.32643 Eigenvalues --- 0.32723 0.32795 0.34830 0.34948 0.34952 Eigenvalues --- 0.35014 0.36411 0.40501 0.41173 0.44309 Eigenvalues --- 0.45163 0.45821 0.46518 0.899341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.89708467D-02 EMin= 6.38574983D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.04186850 RMS(Int)= 0.00280149 Iteration 2 RMS(Cart)= 0.00236227 RMS(Int)= 0.00194097 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00194096 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00194096 Iteration 1 RMS(Cart)= 0.00013831 RMS(Int)= 0.00003161 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00003279 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00003299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00159 0.00000 -0.00344 -0.00336 2.62973 R2 2.64544 0.00240 0.00000 0.00220 0.00222 2.64766 R3 2.05752 0.00042 0.00000 0.00091 0.00091 2.05843 R4 2.66228 0.00258 0.00000 0.00549 0.00554 2.66782 R5 2.05759 0.00023 0.00000 0.00049 0.00049 2.05808 R6 2.65477 0.00195 0.00000 0.01103 0.01116 2.66593 R7 2.81655 -0.02636 0.00000 -0.05402 -0.05314 2.76342 R8 2.65748 0.00081 0.00000 0.00223 0.00216 2.65964 R9 2.84448 -0.02469 0.00000 -0.05403 -0.05471 2.78977 R10 2.63350 -0.00226 0.00000 -0.00469 -0.00474 2.62876 R11 2.05952 0.00021 0.00000 0.00045 0.00045 2.05997 R12 2.05652 -0.00018 0.00000 -0.00038 -0.00038 2.05614 R13 3.18887 -0.05827 0.00000 -0.12376 -0.12383 3.06503 R14 4.13503 -0.08397 0.00000 0.00000 0.00000 4.13503 R15 2.76663 -0.00817 0.00000 -0.00726 -0.00726 2.75938 R16 4.34637 -0.06553 0.00000 0.00000 0.00000 4.34637 R17 2.10128 -0.00985 0.00000 -0.02263 -0.02263 2.07865 R18 2.09970 -0.01087 0.00000 -0.02491 -0.02491 2.07478 R19 2.09683 -0.00972 0.00000 -0.02218 -0.02218 2.07465 R20 2.09414 -0.01080 0.00000 -0.02455 -0.02455 2.06959 A1 2.09269 0.00096 0.00000 0.00194 0.00202 2.09471 A2 2.09554 -0.00042 0.00000 -0.00070 -0.00074 2.09480 A3 2.09495 -0.00054 0.00000 -0.00124 -0.00127 2.09368 A4 2.10870 -0.00030 0.00000 0.00340 0.00351 2.11220 A5 2.08658 0.00061 0.00000 0.00024 0.00019 2.08677 A6 2.08791 -0.00032 0.00000 -0.00364 -0.00369 2.08421 A7 2.08045 -0.00198 0.00000 -0.00878 -0.00914 2.07131 A8 2.05699 0.00107 0.00000 -0.01280 -0.01321 2.04378 A9 2.14557 0.00090 0.00000 0.02154 0.02231 2.16788 A10 2.08621 0.00211 0.00000 0.00378 0.00415 2.09036 A11 2.15994 0.00657 0.00000 0.03592 0.03499 2.19494 A12 2.03667 -0.00870 0.00000 -0.03974 -0.03920 1.99747 A13 2.10888 -0.00134 0.00000 -0.00059 -0.00074 2.10814 A14 2.08862 0.00148 0.00000 0.00369 0.00376 2.09238 A15 2.08569 -0.00014 0.00000 -0.00311 -0.00303 2.08265 A16 2.08943 0.00054 0.00000 0.00025 0.00020 2.08964 A17 2.09659 0.00003 0.00000 0.00112 0.00114 2.09773 A18 2.09716 -0.00057 0.00000 -0.00137 -0.00135 2.09582 A19 2.03728 -0.00698 0.00000 -0.03893 -0.03983 1.99745 A20 1.91626 0.00460 0.00000 0.03882 0.03678 1.95303 A21 1.53139 0.02354 0.00000 0.05530 0.05440 1.58579 A22 1.71074 0.01268 0.00000 0.05170 0.05015 1.76089 A23 2.04772 -0.00377 0.00000 -0.02792 -0.02835 2.01937 A24 1.92890 0.01518 0.00000 0.08265 0.07597 2.00488 A25 1.95187 0.01501 0.00000 0.07739 0.07135 2.02323 A26 1.84244 -0.01826 0.00000 -0.10904 -0.10683 1.73561 A27 1.77397 -0.01638 0.00000 -0.10478 -0.10280 1.67117 A28 1.90873 0.00510 0.00000 0.06749 0.05477 1.96350 A29 2.27205 -0.02852 0.00000 -0.09077 -0.08975 2.18230 A30 1.91357 0.00849 0.00000 0.03661 0.03560 1.94917 A31 1.93625 0.01220 0.00000 0.04031 0.03711 1.97336 A32 1.67215 0.00497 0.00000 0.00574 0.00567 1.67782 A33 1.76896 0.00476 0.00000 -0.00894 -0.00943 1.75953 A34 1.85338 0.00062 0.00000 0.03247 0.03109 1.88448 D1 -0.00025 0.00001 0.00000 0.00020 0.00028 0.00003 D2 -3.13884 -0.00039 0.00000 -0.00257 -0.00256 -3.14140 D3 3.13924 0.00021 0.00000 0.00161 0.00167 3.14091 D4 0.00065 -0.00020 0.00000 -0.00116 -0.00117 -0.00052 D5 0.00154 0.00022 0.00000 0.00110 0.00116 0.00270 D6 3.14046 0.00011 0.00000 0.00107 0.00105 3.14151 D7 -3.13795 0.00003 0.00000 -0.00030 -0.00023 -3.13818 D8 0.00097 -0.00009 0.00000 -0.00033 -0.00034 0.00063 D9 0.00065 -0.00053 0.00000 -0.00391 -0.00407 -0.00341 D10 3.12278 -0.00090 0.00000 -0.00587 -0.00584 3.11694 D11 3.13924 -0.00012 0.00000 -0.00113 -0.00122 3.13802 D12 -0.02182 -0.00049 0.00000 -0.00309 -0.00300 -0.02482 D13 -0.00232 0.00081 0.00000 0.00627 0.00641 0.00409 D14 -3.11420 0.00152 0.00000 0.00903 0.00948 -3.10472 D15 -3.12341 0.00119 0.00000 0.00876 0.00877 -3.11464 D16 0.04789 0.00191 0.00000 0.01152 0.01184 0.05973 D17 2.82881 0.00070 0.00000 -0.00690 -0.00637 2.82243 D18 -1.42580 -0.00538 0.00000 -0.03104 -0.03168 -1.45747 D19 0.61574 0.00783 0.00000 0.05510 0.05639 0.67213 D20 -0.33303 0.00028 0.00000 -0.00932 -0.00866 -0.34169 D21 1.69555 -0.00579 0.00000 -0.03346 -0.03397 1.66159 D22 -2.54609 0.00742 0.00000 0.05268 0.05409 -2.49200 D23 0.00366 -0.00058 0.00000 -0.00505 -0.00511 -0.00145 D24 -3.13571 -0.00016 0.00000 -0.00214 -0.00212 -3.13783 D25 3.11760 -0.00101 0.00000 -0.00640 -0.00667 3.11093 D26 -0.02176 -0.00059 0.00000 -0.00349 -0.00369 -0.02545 D27 -0.21574 0.00104 0.00000 0.00302 0.00296 -0.21278 D28 1.89706 -0.01388 0.00000 -0.09674 -0.10139 1.79567 D29 -2.25520 0.01379 0.00000 0.10183 0.10595 -2.14925 D30 2.95479 0.00158 0.00000 0.00507 0.00528 2.96007 D31 -1.21560 -0.01334 0.00000 -0.09469 -0.09907 -1.31467 D32 0.91533 0.01433 0.00000 0.10388 0.10827 1.02360 D33 -0.00326 0.00007 0.00000 0.00134 0.00127 -0.00199 D34 3.14101 0.00018 0.00000 0.00137 0.00138 -3.14080 D35 3.13611 -0.00035 0.00000 -0.00156 -0.00169 3.13442 D36 -0.00281 -0.00023 0.00000 -0.00153 -0.00158 -0.00439 D37 0.93514 0.00633 0.00000 0.02288 0.02415 0.95929 D38 -0.77024 -0.01561 0.00000 -0.05220 -0.05253 -0.82277 D39 0.81656 -0.00049 0.00000 0.01729 0.01652 0.83307 D40 -1.34075 -0.00317 0.00000 0.01544 0.01681 -1.32394 D41 2.95053 0.00416 0.00000 0.02136 0.01912 2.96965 D42 0.74796 0.00463 0.00000 0.04289 0.04417 0.79213 D43 -1.37915 0.00538 0.00000 0.04194 0.04295 -1.33620 D44 3.02194 0.00271 0.00000 0.00849 0.01109 3.03302 D45 -1.16623 -0.00331 0.00000 -0.00425 -0.00522 -1.17145 D46 2.98984 -0.00256 0.00000 -0.00520 -0.00644 2.98340 D47 1.10775 -0.00523 0.00000 -0.03865 -0.03831 1.06944 Item Value Threshold Converged? Maximum Force 0.059052 0.000450 NO RMS Force 0.009796 0.000300 NO Maximum Displacement 0.163444 0.001800 NO RMS Displacement 0.041973 0.001200 NO Predicted change in Energy=-2.208087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909317 -0.527634 0.117207 2 6 0 1.678229 -1.119183 -0.149284 3 6 0 0.507878 -0.339397 -0.272779 4 6 0 0.606606 1.059177 -0.116385 5 6 0 1.857496 1.645730 0.152068 6 6 0 3.001228 0.862345 0.267338 7 1 0 3.801970 -1.144973 0.209874 8 1 0 1.615270 -2.200337 -0.264426 9 1 0 1.935363 2.725861 0.276749 10 1 0 3.962348 1.327816 0.475824 11 8 0 -2.407998 1.214813 -0.927130 12 16 0 -2.849356 -0.200794 -0.269889 13 8 0 -2.904394 -0.130985 1.187601 14 6 0 -0.517480 2.014708 -0.169382 15 1 0 -0.857206 2.384088 0.809435 16 1 0 -0.430953 2.816723 -0.914184 17 6 0 -0.733680 -1.046185 -0.584896 18 1 0 -0.838316 -1.225411 -1.662958 19 1 0 -0.819156 -2.010165 -0.072206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391591 0.000000 3 C 2.440170 1.411750 0.000000 4 C 2.806246 2.427903 1.410750 0.000000 5 C 2.414758 2.787059 2.437764 1.407422 0.000000 6 C 1.401080 2.418750 2.820053 2.433146 1.391080 7 H 1.089277 2.154050 3.425339 3.895520 3.401815 8 H 2.148985 1.089089 2.165522 3.415223 3.876128 9 H 3.399893 3.877111 3.425712 2.167484 1.090088 10 H 2.163370 3.405255 3.908115 3.418169 2.153204 11 O 5.692153 4.769679 3.368394 3.125599 4.420950 12 S 5.780916 4.621365 3.360095 3.681679 5.073673 13 O 5.924721 4.874858 3.717492 3.929884 5.186969 14 C 4.276515 3.826594 2.569798 1.476285 2.424868 15 H 4.810821 4.429501 3.232957 2.180659 2.889102 16 H 4.837964 4.530461 3.354683 2.191342 2.783004 17 C 3.746101 2.452018 1.462338 2.539373 3.808374 18 H 4.207213 2.938621 2.128346 3.114327 4.336493 19 H 4.016876 2.652682 2.143062 3.384613 4.536555 6 7 8 9 10 6 C 0.000000 7 H 2.161901 0.000000 8 H 3.403479 2.473946 0.000000 9 H 2.146823 4.297913 4.966161 0.000000 10 H 1.088063 2.492215 4.301697 2.470391 0.000000 11 O 5.550740 6.739813 5.318751 4.753670 6.523983 12 S 5.970612 6.735115 4.891941 5.635393 7.020829 13 O 6.058874 6.852696 5.178607 5.693371 7.055981 14 C 3.728267 5.365172 4.724856 2.592530 4.577879 15 H 4.182951 5.875514 5.318201 2.863390 4.945210 16 H 4.122554 5.905606 5.457115 2.650665 4.842526 17 C 4.279990 4.605815 2.636728 4.700484 5.367837 18 H 4.777746 5.004620 2.987718 5.202721 5.842921 19 H 4.791861 4.709876 2.449397 5.489908 5.857067 11 12 13 14 15 11 O 0.000000 12 S 1.621945 0.000000 13 O 2.555322 1.460199 0.000000 14 C 2.188166 3.218104 3.484646 0.000000 15 H 2.605344 3.437327 3.264901 1.099972 0.000000 16 H 2.544601 3.920358 4.384564 1.097928 1.827492 17 C 2.834181 2.300000 2.948108 3.096524 3.704887 18 H 2.993333 2.652312 3.686752 3.582189 4.375107 19 H 3.695375 2.726648 3.076792 4.037332 4.481985 16 17 18 19 16 H 0.000000 17 C 3.888719 0.000000 18 H 4.131036 1.097857 0.000000 19 H 4.915127 1.095177 1.773894 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 3.154117 -0.910223 0.107710 2 6 0 1.893882 -1.457121 -0.114182 3 6 0 0.749666 -0.635122 -0.204328 4 6 0 0.905079 0.759659 -0.060624 5 6 0 2.184972 1.300840 0.162610 6 6 0 3.302196 0.476186 0.245436 7 1 0 4.025951 -1.559753 0.175093 8 1 0 1.787277 -2.535806 -0.219956 9 1 0 2.306744 2.378002 0.277435 10 1 0 4.286220 0.906797 0.419078 11 8 0 -2.126920 1.022640 -0.772798 12 16 0 -2.598225 -0.371997 -0.091942 13 8 0 -2.602351 -0.292227 1.366071 14 6 0 -0.184107 1.755948 -0.083010 15 1 0 -0.477364 2.143027 0.903959 16 1 0 -0.092745 2.550116 -0.835603 17 6 0 -0.526791 -1.297038 -0.470705 18 1 0 -0.673617 -1.478147 -1.543519 19 1 0 -0.630769 -2.254364 0.050956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1743603 0.5878137 0.5077849 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 330.7317942628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.009184 -0.000037 -0.005334 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.778117181986E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0023 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 -0.002044556 -0.002172821 -0.000573881 2 6 0.006856675 0.000896883 0.001532501 3 6 -0.017406765 0.005489876 0.002193462 4 6 -0.018091414 -0.005230874 -0.005242011 5 6 0.003385935 0.002706176 0.000709954 6 6 -0.000332146 0.002111664 0.000471546 7 1 0.000414811 -0.000050394 0.000058392 8 1 -0.000476949 -0.000178831 -0.000110350 9 1 0.000560100 0.000227580 -0.000043698 10 1 0.000052069 -0.000037132 -0.000089362 11 8 0.048833886 -0.005827078 0.037703897 12 16 0.080340877 0.023727633 -0.011790597 13 8 -0.003384011 -0.002940126 -0.004980095 14 6 -0.023313483 -0.008789028 -0.009183736 15 1 -0.013644527 -0.010041083 -0.005916003 16 1 -0.013149106 -0.010391180 -0.005691656 17 6 -0.042005149 0.000093144 -0.004565116 18 1 -0.002552019 0.003784785 0.004647147 19 1 -0.004044228 0.006620805 0.000869605 ------------------------------------------------------------------- Cartesian Forces: Max 0.080340877 RMS 0.016262803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075747342 RMS 0.011483761 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.63D-02 DEPred=-2.21D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1454D+00 Trust test= 1.19D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.00922 0.01405 0.01529 0.01652 Eigenvalues --- 0.02055 0.02068 0.02084 0.02127 0.02128 Eigenvalues --- 0.02149 0.03433 0.05112 0.05195 0.06122 Eigenvalues --- 0.08130 0.11464 0.11909 0.11981 0.12336 Eigenvalues --- 0.14293 0.15994 0.16000 0.16000 0.16003 Eigenvalues --- 0.19678 0.20889 0.22000 0.22765 0.24134 Eigenvalues --- 0.24666 0.28939 0.31875 0.32425 0.32548 Eigenvalues --- 0.32717 0.32969 0.34730 0.34832 0.34948 Eigenvalues --- 0.34953 0.35016 0.40490 0.41180 0.44720 Eigenvalues --- 0.45148 0.45824 0.46511 0.898291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.45452616D-03 EMin= 6.46723153D-03 Quartic linear search produced a step of 1.43527. Iteration 1 RMS(Cart)= 0.07726207 RMS(Int)= 0.01118218 Iteration 2 RMS(Cart)= 0.00819820 RMS(Int)= 0.00833665 Iteration 3 RMS(Cart)= 0.00006439 RMS(Int)= 0.00833645 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00833645 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00833645 Iteration 1 RMS(Cart)= 0.00057038 RMS(Int)= 0.00012698 Iteration 2 RMS(Cart)= 0.00004492 RMS(Int)= 0.00013149 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00013222 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00013228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62973 -0.00136 -0.00483 -0.00338 -0.00783 2.62190 R2 2.64766 0.00147 0.00319 -0.00076 0.00265 2.65030 R3 2.05843 0.00037 0.00131 0.00092 0.00223 2.06067 R4 2.66782 0.00453 0.00796 0.01733 0.02547 2.69329 R5 2.05808 0.00022 0.00070 0.00061 0.00131 2.05939 R6 2.66593 -0.00180 0.01602 -0.00772 0.00841 2.67434 R7 2.76342 -0.00763 -0.07627 0.05740 -0.01531 2.74810 R8 2.65964 0.00443 0.00310 0.02255 0.02526 2.68490 R9 2.78977 -0.01190 -0.07852 0.02076 -0.06078 2.72900 R10 2.62876 -0.00103 -0.00681 0.00076 -0.00622 2.62254 R11 2.05997 0.00026 0.00064 0.00099 0.00164 2.06160 R12 2.05614 0.00001 -0.00055 0.00078 0.00023 2.05637 R13 3.06503 -0.04015 -0.17774 -0.05132 -0.22877 2.83626 R14 4.13503 -0.07575 0.00000 0.00000 0.00000 4.13503 R15 2.75938 -0.00498 -0.01042 -0.00126 -0.01168 2.74770 R16 4.34637 -0.06128 0.00000 0.00000 0.00000 4.34637 R17 2.07865 -0.00442 -0.03248 0.00850 -0.02398 2.05466 R18 2.07478 -0.00477 -0.03576 0.01020 -0.02556 2.04922 R19 2.07465 -0.00494 -0.03183 0.00407 -0.02776 2.04688 R20 2.06959 -0.00510 -0.03524 0.00732 -0.02792 2.04167 A1 2.09471 0.00044 0.00290 -0.00257 0.00063 2.09534 A2 2.09480 -0.00002 -0.00107 0.00374 0.00252 2.09732 A3 2.09368 -0.00042 -0.00183 -0.00117 -0.00315 2.09053 A4 2.11220 0.00108 0.00503 0.01583 0.02112 2.13333 A5 2.08677 -0.00005 0.00027 -0.00467 -0.00453 2.08224 A6 2.08421 -0.00103 -0.00530 -0.01116 -0.01659 2.06762 A7 2.07131 -0.00220 -0.01312 -0.01407 -0.02856 2.04275 A8 2.04378 0.00352 -0.01895 0.01458 -0.00537 2.03841 A9 2.16788 -0.00132 0.03202 -0.00046 0.03394 2.20182 A10 2.09036 0.00140 0.00595 -0.00066 0.00719 2.09755 A11 2.19494 0.00115 0.05023 -0.00861 0.03650 2.23144 A12 1.99747 -0.00256 -0.05626 0.00937 -0.04372 1.95375 A13 2.10814 -0.00045 -0.00106 0.00791 0.00598 2.11412 A14 2.09238 0.00077 0.00540 -0.00291 0.00293 2.09531 A15 2.08265 -0.00031 -0.00435 -0.00499 -0.00891 2.07375 A16 2.08964 -0.00026 0.00029 -0.00644 -0.00642 2.08321 A17 2.09773 0.00007 0.00164 -0.00021 0.00156 2.09929 A18 2.09582 0.00019 -0.00193 0.00666 0.00486 2.10068 A19 1.99745 -0.00237 -0.05716 0.00218 -0.05898 1.93847 A20 1.95303 0.00158 0.05278 0.01010 0.05923 2.01226 A21 1.58579 0.01581 0.07807 -0.00689 0.06552 1.65131 A22 1.76089 0.00578 0.07197 -0.03693 0.03006 1.79095 A23 2.01937 -0.00097 -0.04069 0.00029 -0.04157 1.97780 A24 2.00488 0.00741 0.10904 0.00538 0.07770 2.08258 A25 2.02323 0.00782 0.10241 0.00313 0.07331 2.09654 A26 1.73561 -0.01201 -0.15333 -0.03986 -0.17954 1.55607 A27 1.67117 -0.01078 -0.14754 -0.02809 -0.16270 1.50847 A28 1.96350 0.00224 0.07861 0.04695 0.07334 2.03684 A29 2.18230 -0.01785 -0.12882 -0.02164 -0.14560 2.03669 A30 1.94917 0.00530 0.05109 0.02240 0.06819 2.01736 A31 1.97336 0.00755 0.05326 0.00833 0.04542 2.01877 A32 1.67782 0.00289 0.00814 -0.00745 0.00079 1.67862 A33 1.75953 0.00219 -0.01353 -0.01432 -0.02904 1.73050 A34 1.88448 0.00021 0.04463 0.01280 0.05094 1.93541 D1 0.00003 -0.00004 0.00040 -0.00391 -0.00318 -0.00316 D2 -3.14140 -0.00021 -0.00368 -0.00101 -0.00479 3.13699 D3 3.14091 0.00008 0.00240 -0.00177 0.00095 -3.14133 D4 -0.00052 -0.00009 -0.00168 0.00113 -0.00066 -0.00118 D5 0.00270 0.00010 0.00166 0.00139 0.00336 0.00605 D6 3.14151 0.00011 0.00150 0.00595 0.00730 -3.13438 D7 -3.13818 -0.00002 -0.00034 -0.00076 -0.00076 -3.13894 D8 0.00063 -0.00001 -0.00049 0.00380 0.00318 0.00381 D9 -0.00341 -0.00017 -0.00584 0.00354 -0.00313 -0.00654 D10 3.11694 -0.00046 -0.00839 0.00634 -0.00224 3.11470 D11 3.13802 0.00000 -0.00176 0.00065 -0.00153 3.13648 D12 -0.02482 -0.00029 -0.00431 0.00344 -0.00064 -0.02546 D13 0.00409 0.00032 0.00920 -0.00073 0.00922 0.01331 D14 -3.10472 0.00069 0.01360 -0.00460 0.01136 -3.09336 D15 -3.11464 0.00057 0.01259 -0.00392 0.00885 -3.10579 D16 0.05973 0.00094 0.01699 -0.00779 0.01099 0.07072 D17 2.82243 -0.00004 -0.00915 -0.02914 -0.03425 2.78818 D18 -1.45747 -0.00441 -0.04546 -0.03495 -0.08308 -1.54056 D19 0.67213 0.00539 0.08093 0.00480 0.09064 0.76277 D20 -0.34169 -0.00035 -0.01243 -0.02634 -0.03416 -0.37586 D21 1.66159 -0.00473 -0.04875 -0.03214 -0.08300 1.57859 D22 -2.49200 0.00508 0.07764 0.00760 0.09073 -2.40127 D23 -0.00145 -0.00028 -0.00733 -0.00178 -0.00942 -0.01087 D24 -3.13783 -0.00011 -0.00304 -0.00612 -0.00904 3.13632 D25 3.11093 -0.00055 -0.00958 0.00136 -0.00993 3.10100 D26 -0.02545 -0.00039 -0.00529 -0.00298 -0.00954 -0.03500 D27 -0.21278 0.00073 0.00425 0.02667 0.03086 -0.18192 D28 1.79567 -0.01045 -0.14552 -0.02220 -0.18114 1.61453 D29 -2.14925 0.01010 0.15206 0.06120 0.22398 -1.92527 D30 2.96007 0.00102 0.00758 0.02312 0.03214 2.99221 D31 -1.31467 -0.01016 -0.14219 -0.02575 -0.17985 -1.49452 D32 1.02360 0.01039 0.15539 0.05765 0.22527 1.24887 D33 -0.00199 0.00006 0.00183 0.00143 0.00288 0.00089 D34 -3.14080 0.00005 0.00198 -0.00311 -0.00106 3.14133 D35 3.13442 -0.00010 -0.00242 0.00576 0.00253 3.13696 D36 -0.00439 -0.00011 -0.00227 0.00121 -0.00140 -0.00579 D37 0.95929 0.00075 0.03466 -0.07923 -0.04064 0.91865 D38 -0.82277 -0.01222 -0.07540 -0.03742 -0.11364 -0.93641 D39 0.83307 -0.00102 0.02370 0.01266 0.03258 0.86565 D40 -1.32394 -0.00132 0.02413 0.03335 0.06372 -1.26022 D41 2.96965 0.00103 0.02744 -0.00131 0.01441 2.98407 D42 0.79213 0.00285 0.06340 0.04622 0.11276 0.90489 D43 -1.33620 0.00321 0.06165 0.03496 0.09910 -1.23710 D44 3.03302 0.00190 0.01591 0.02612 0.05168 3.08470 D45 -1.17145 -0.00271 -0.00749 0.04091 0.03058 -1.14087 D46 2.98340 -0.00235 -0.00924 0.02964 0.01692 3.00032 D47 1.06944 -0.00367 -0.05498 0.02081 -0.03051 1.03893 Item Value Threshold Converged? Maximum Force 0.040814 0.000450 NO RMS Force 0.006070 0.000300 NO Maximum Displacement 0.349191 0.001800 NO RMS Displacement 0.079052 0.001200 NO Predicted change in Energy=-1.928973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905535 -0.523594 0.136137 2 6 0 1.686641 -1.115729 -0.161673 3 6 0 0.488504 -0.357596 -0.306505 4 6 0 0.587072 1.042417 -0.124751 5 6 0 1.842698 1.637552 0.171662 6 6 0 2.989283 0.866570 0.301609 7 1 0 3.801732 -1.136221 0.239192 8 1 0 1.636386 -2.196531 -0.291942 9 1 0 1.917169 2.717576 0.306497 10 1 0 3.944620 1.335560 0.528611 11 8 0 -2.369827 1.207254 -0.902532 12 16 0 -2.723125 -0.069157 -0.196402 13 8 0 -2.719610 0.002764 1.255834 14 6 0 -0.477108 2.017933 -0.161936 15 1 0 -0.976711 2.296426 0.762735 16 1 0 -0.537952 2.725966 -0.981028 17 6 0 -0.715942 -1.095035 -0.653338 18 1 0 -0.892761 -1.230155 -1.713396 19 1 0 -0.869438 -2.019801 -0.116199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387450 0.000000 3 C 2.462830 1.425228 0.000000 4 C 2.809933 2.422397 1.415198 0.000000 5 C 2.408617 2.777773 2.458272 1.420790 0.000000 6 C 1.402481 2.416820 2.849962 2.446083 1.387788 7 H 1.090459 2.152841 3.446959 3.900379 3.396497 8 H 2.143061 1.089784 2.167839 3.408782 3.867517 9 H 3.392798 3.868663 3.445801 2.182039 1.090953 10 H 2.165684 3.403495 3.938139 3.433066 2.153296 11 O 5.648373 4.732870 3.312712 3.061922 4.368572 12 S 5.656758 4.532389 3.226434 3.492582 4.888258 13 O 5.759604 4.761870 3.586469 3.731091 4.966147 14 C 4.241519 3.808103 2.568354 1.444124 2.374338 15 H 4.839109 4.426146 3.214648 2.192165 2.955089 16 H 4.864700 4.514286 3.319179 2.198460 2.860216 17 C 3.750321 2.452461 1.454234 2.558505 3.833314 18 H 4.283346 3.012350 2.156059 3.142973 4.388613 19 H 4.068504 2.711633 2.154796 3.390969 4.562321 6 7 8 9 10 6 C 0.000000 7 H 2.162208 0.000000 8 H 3.400768 2.468823 0.000000 9 H 2.139083 4.290439 4.958368 0.000000 10 H 1.088187 2.492766 4.298479 2.463709 0.000000 11 O 5.503280 6.699519 5.292288 4.703314 6.475869 12 S 5.809923 6.625868 4.851822 5.436094 6.852568 13 O 5.852194 6.697668 5.119298 5.456296 6.834995 14 C 3.681898 5.330859 4.716509 2.538009 4.527048 15 H 4.241018 5.906833 5.303515 2.959740 5.019718 16 H 4.188544 5.936185 5.425271 2.772257 4.930080 17 C 4.299827 4.605180 2.622469 4.731866 5.387544 18 H 4.850440 5.085242 3.057939 5.249786 5.916903 19 H 4.836882 4.767268 2.518188 5.512403 5.903336 11 12 13 14 15 11 O 0.000000 12 S 1.500887 0.000000 13 O 2.496335 1.454020 0.000000 14 C 2.188166 3.066223 3.331635 0.000000 15 H 2.429029 3.092877 2.922624 1.087280 0.000000 16 H 2.380843 3.633638 4.144757 1.084401 1.848708 17 C 2.845693 2.300000 2.977379 3.160551 3.684463 18 H 2.963138 2.645642 3.697810 3.623516 4.309877 19 H 3.644636 2.692137 3.065352 4.057007 4.406115 16 17 18 19 16 H 0.000000 17 C 3.839155 0.000000 18 H 4.038954 1.083165 0.000000 19 H 4.835299 1.080403 1.781887 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 3.135135 -0.840988 0.144089 2 6 0 1.902671 -1.431191 -0.096139 3 6 0 0.707444 -0.666848 -0.232102 4 6 0 0.823757 0.737657 -0.103172 5 6 0 2.092920 1.330448 0.134462 6 6 0 3.236059 0.553248 0.257545 7 1 0 4.028595 -1.458416 0.242133 8 1 0 1.839005 -2.515362 -0.186407 9 1 0 2.180919 2.413764 0.228599 10 1 0 4.201882 1.020495 0.439249 11 8 0 -2.153623 0.904159 -0.798049 12 16 0 -2.496758 -0.343043 -0.036861 13 8 0 -2.448951 -0.220058 1.411160 14 6 0 -0.232427 1.721709 -0.143303 15 1 0 -0.701532 2.037510 0.785345 16 1 0 -0.311632 2.401021 -0.984841 17 6 0 -0.513332 -1.404127 -0.516571 18 1 0 -0.723125 -1.574747 -1.565438 19 1 0 -0.658748 -2.307843 0.057383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1778097 0.6145303 0.5317435 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 333.3482866431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.017510 -0.003738 -0.008026 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603553701977E-01 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 1.0018 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 -0.002715370 -0.003717503 -0.000943896 2 6 0.000983844 0.002186341 0.000998903 3 6 -0.002368701 0.000840790 0.000288945 4 6 0.002626004 -0.007176786 -0.001171165 5 6 0.002168671 -0.002032205 0.000801445 6 6 -0.002047230 0.003708699 0.000062175 7 1 -0.000062653 0.000027317 0.000046847 8 1 -0.000787519 -0.000184064 -0.000285857 9 1 -0.000725851 -0.000288429 -0.000226762 10 1 -0.000129722 -0.000115141 -0.000103306 11 8 0.054155819 0.033739530 0.011533303 12 16 0.043102207 -0.031900115 -0.002818957 13 8 0.000120422 -0.002279838 0.001831130 14 6 -0.047296817 -0.014023957 -0.017582510 15 1 -0.003764292 -0.001893920 0.000930535 16 1 -0.003100410 -0.001416445 -0.003648512 17 6 -0.039761879 0.021910102 0.008313285 18 1 0.000104832 0.002045141 0.000956432 19 1 -0.000501355 0.000570484 0.001017965 ------------------------------------------------------------------- Cartesian Forces: Max 0.054155819 RMS 0.014595889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058893162 RMS 0.008066734 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.75D-02 DEPred=-1.93D-02 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 8.4853D-01 1.9820D+00 Trust test= 9.05D-01 RLast= 6.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.01022 0.01401 0.01607 0.01674 Eigenvalues --- 0.02055 0.02069 0.02084 0.02127 0.02128 Eigenvalues --- 0.02149 0.04041 0.04583 0.05704 0.06071 Eigenvalues --- 0.07887 0.10650 0.10690 0.11389 0.12686 Eigenvalues --- 0.14328 0.15988 0.16000 0.16002 0.16008 Eigenvalues --- 0.19591 0.20987 0.22000 0.22792 0.24010 Eigenvalues --- 0.24699 0.30435 0.31859 0.32423 0.32564 Eigenvalues --- 0.32739 0.32982 0.34828 0.34948 0.34953 Eigenvalues --- 0.35012 0.35345 0.40528 0.41143 0.44703 Eigenvalues --- 0.45134 0.45825 0.46635 0.898561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.23382611D-03 EMin= 6.54239863D-03 Quartic linear search produced a step of 0.02100. Iteration 1 RMS(Cart)= 0.03712523 RMS(Int)= 0.00093483 Iteration 2 RMS(Cart)= 0.00095644 RMS(Int)= 0.00045352 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00045352 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62190 -0.00311 -0.00016 -0.00735 -0.00748 2.61442 R2 2.65030 0.00254 0.00006 0.00498 0.00510 2.65541 R3 2.06067 -0.00006 0.00005 -0.00015 -0.00011 2.06056 R4 2.69329 -0.00265 0.00053 -0.00538 -0.00488 2.68841 R5 2.05939 0.00025 0.00003 0.00076 0.00078 2.06018 R6 2.67434 -0.00470 0.00018 -0.00572 -0.00567 2.66867 R7 2.74810 -0.00643 -0.00032 -0.01498 -0.01534 2.73276 R8 2.68490 -0.00108 0.00053 -0.00124 -0.00075 2.68416 R9 2.72900 0.00452 -0.00128 0.02067 0.01937 2.74837 R10 2.62254 -0.00237 -0.00013 -0.00533 -0.00543 2.61711 R11 2.06160 -0.00036 0.00003 -0.00103 -0.00099 2.06061 R12 2.05637 -0.00019 0.00000 -0.00051 -0.00051 2.05587 R13 2.83626 0.01386 -0.00480 0.03618 0.03148 2.86774 R14 4.13503 -0.05889 0.00000 0.00000 0.00000 4.13503 R15 2.74770 0.00172 -0.00025 0.00191 0.00166 2.74936 R16 4.34637 -0.05088 0.00000 0.00000 0.00000 4.34637 R17 2.05466 0.00204 -0.00050 0.00673 0.00623 2.06089 R18 2.04922 0.00200 -0.00054 0.00668 0.00614 2.05536 R19 2.04688 -0.00121 -0.00058 -0.00357 -0.00416 2.04273 R20 2.04167 0.00009 -0.00059 0.00058 -0.00001 2.04166 A1 2.09534 -0.00063 0.00001 -0.00251 -0.00248 2.09286 A2 2.09732 0.00031 0.00005 0.00132 0.00136 2.09868 A3 2.09053 0.00032 -0.00007 0.00119 0.00112 2.09164 A4 2.13333 -0.00042 0.00044 0.00086 0.00122 2.13455 A5 2.08224 0.00105 -0.00010 0.00494 0.00489 2.08712 A6 2.06762 -0.00063 -0.00035 -0.00580 -0.00611 2.06152 A7 2.04275 0.00177 -0.00060 0.00414 0.00362 2.04637 A8 2.03841 0.00009 -0.00011 -0.00855 -0.00830 2.03011 A9 2.20182 -0.00185 0.00071 0.00435 0.00461 2.20643 A10 2.09755 -0.00001 0.00015 -0.00390 -0.00368 2.09387 A11 2.23144 -0.00219 0.00077 0.00603 0.00638 2.23782 A12 1.95375 0.00221 -0.00092 -0.00215 -0.00272 1.95103 A13 2.11412 -0.00040 0.00013 0.00194 0.00197 2.11609 A14 2.09531 -0.00055 0.00006 -0.00567 -0.00556 2.08975 A15 2.07375 0.00095 -0.00019 0.00374 0.00360 2.07735 A16 2.08321 -0.00030 -0.00013 -0.00051 -0.00063 2.08258 A17 2.09929 0.00010 0.00003 -0.00017 -0.00015 2.09914 A18 2.10068 0.00020 0.00010 0.00068 0.00077 2.10145 A19 1.93847 -0.00004 -0.00124 -0.00369 -0.00520 1.93328 A20 2.01226 0.00089 0.00124 0.02470 0.02593 2.03819 A21 1.65131 0.00308 0.00138 -0.00661 -0.00558 1.64573 A22 1.79095 0.00069 0.00063 -0.00880 -0.00824 1.78271 A23 1.97780 -0.00044 -0.00087 -0.00715 -0.00824 1.96956 A24 2.08258 -0.00024 0.00163 0.00594 0.00549 2.08807 A25 2.09654 0.00175 0.00154 0.00838 0.00791 2.10444 A26 1.55607 -0.00104 -0.00377 -0.04134 -0.04472 1.51135 A27 1.50847 -0.00339 -0.00342 -0.03893 -0.04179 1.46668 A28 2.03684 0.00039 0.00154 0.02088 0.01950 2.05633 A29 2.03669 -0.00122 -0.00306 -0.01362 -0.01723 2.01947 A30 2.01736 -0.00093 0.00143 0.00272 0.00405 2.02141 A31 2.01877 0.00126 0.00095 0.00148 0.00210 2.02087 A32 1.67862 0.00172 0.00002 0.00119 0.00139 1.68001 A33 1.73050 -0.00178 -0.00061 -0.01074 -0.01124 1.71926 A34 1.93541 0.00084 0.00107 0.01670 0.01756 1.95297 D1 -0.00316 -0.00005 -0.00007 -0.00149 -0.00155 -0.00470 D2 3.13699 0.00033 -0.00010 -0.00237 -0.00248 3.13451 D3 -3.14133 -0.00024 0.00002 -0.00114 -0.00111 3.14074 D4 -0.00118 0.00015 -0.00001 -0.00202 -0.00205 -0.00323 D5 0.00605 -0.00032 0.00007 -0.00016 -0.00008 0.00598 D6 -3.13438 -0.00005 0.00015 0.00199 0.00214 -3.13224 D7 -3.13894 -0.00014 -0.00002 -0.00050 -0.00051 -3.13945 D8 0.00381 0.00014 0.00007 0.00165 0.00171 0.00552 D9 -0.00654 0.00069 -0.00007 0.00314 0.00305 -0.00350 D10 3.11470 0.00077 -0.00005 -0.00008 -0.00016 3.11454 D11 3.13648 0.00030 -0.00003 0.00400 0.00396 3.14044 D12 -0.02546 0.00038 -0.00001 0.00078 0.00075 -0.02471 D13 0.01331 -0.00095 0.00019 -0.00324 -0.00301 0.01030 D14 -3.09336 -0.00138 0.00024 -0.00264 -0.00234 -3.09571 D15 -3.10579 -0.00107 0.00019 0.00049 0.00074 -3.10505 D16 0.07072 -0.00150 0.00023 0.00109 0.00141 0.07213 D17 2.78818 -0.00288 -0.00072 -0.05063 -0.05118 2.73700 D18 -1.54056 -0.00216 -0.00175 -0.05684 -0.05873 -1.59929 D19 0.76277 -0.00050 0.00190 -0.02650 -0.02441 0.73836 D20 -0.37586 -0.00275 -0.00072 -0.05420 -0.05477 -0.43062 D21 1.57859 -0.00202 -0.00174 -0.06042 -0.06231 1.51627 D22 -2.40127 -0.00037 0.00191 -0.03008 -0.02800 -2.42927 D23 -0.01087 0.00064 -0.00020 0.00179 0.00157 -0.00930 D24 3.13632 0.00016 -0.00019 -0.00082 -0.00101 3.13531 D25 3.10100 0.00092 -0.00021 0.00145 0.00119 3.10219 D26 -0.03500 0.00045 -0.00020 -0.00116 -0.00139 -0.03639 D27 -0.18192 -0.00122 0.00065 0.04261 0.04333 -0.13859 D28 1.61453 -0.00299 -0.00380 -0.01181 -0.01601 1.59851 D29 -1.92527 0.00245 0.00470 0.09250 0.09765 -1.82761 D30 2.99221 -0.00159 0.00068 0.04321 0.04398 3.03620 D31 -1.49452 -0.00336 -0.00378 -0.01120 -0.01536 -1.50988 D32 1.24887 0.00208 0.00473 0.09310 0.09831 1.34718 D33 0.00089 0.00003 0.00006 0.00001 0.00006 0.00096 D34 3.14133 -0.00024 -0.00002 -0.00214 -0.00216 3.13917 D35 3.13696 0.00050 0.00005 0.00256 0.00259 3.13955 D36 -0.00579 0.00022 -0.00003 0.00041 0.00037 -0.00542 D37 0.91865 -0.00342 -0.00085 -0.01842 -0.01920 0.89945 D38 -0.93641 -0.00598 -0.00239 -0.01057 -0.01264 -0.94905 D39 0.86565 -0.00229 0.00068 -0.03443 -0.03371 0.83194 D40 -1.26022 -0.00139 0.00134 -0.01868 -0.01671 -1.27693 D41 2.98407 -0.00202 0.00030 -0.04470 -0.04502 2.93905 D42 0.90489 0.00012 0.00237 0.04976 0.05197 0.95686 D43 -1.23710 0.00064 0.00208 0.05183 0.05387 -1.18323 D44 3.08470 -0.00027 0.00109 0.03636 0.03758 3.12228 D45 -1.14087 -0.00185 0.00064 0.02769 0.02820 -1.11267 D46 3.00032 -0.00133 0.00036 0.02976 0.03010 3.03042 D47 1.03893 -0.00224 -0.00064 0.01429 0.01380 1.05274 Item Value Threshold Converged? Maximum Force 0.013396 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.153532 0.001800 NO RMS Displacement 0.037156 0.001200 NO Predicted change in Energy=-1.205736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893598 -0.533381 0.154320 2 6 0 1.677505 -1.114013 -0.158778 3 6 0 0.488313 -0.349356 -0.317038 4 6 0 0.589123 1.047666 -0.136840 5 6 0 1.844429 1.633968 0.176180 6 6 0 2.982994 0.858980 0.321280 7 1 0 3.784321 -1.151870 0.268605 8 1 0 1.615603 -2.194064 -0.293644 9 1 0 1.919008 2.713739 0.308704 10 1 0 3.938031 1.322639 0.558960 11 8 0 -2.378305 1.211481 -0.873140 12 16 0 -2.699290 -0.077121 -0.138692 13 8 0 -2.638365 -0.036115 1.314354 14 6 0 -0.472377 2.040497 -0.188857 15 1 0 -0.996234 2.318368 0.726410 16 1 0 -0.576674 2.694235 -1.051835 17 6 0 -0.703364 -1.084636 -0.678314 18 1 0 -0.898779 -1.173279 -1.737768 19 1 0 -0.852374 -2.021541 -0.161334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383490 0.000000 3 C 2.457935 1.422647 0.000000 4 C 2.809820 2.420312 1.412199 0.000000 5 C 2.408035 2.773348 2.452731 1.420396 0.000000 6 C 1.405182 2.414013 2.844462 2.444605 1.384915 7 H 1.090403 2.150061 3.442481 3.900209 3.395971 8 H 2.142851 1.090198 2.162009 3.403978 3.863538 9 H 3.393737 3.863748 3.438167 2.177821 1.090427 10 H 2.167806 3.400352 3.932365 3.431462 2.150957 11 O 5.647405 4.729464 3.311036 3.061797 4.371619 12 S 5.619112 4.497986 3.204173 3.475458 4.865424 13 O 5.674114 4.686013 3.540575 3.700977 4.917323 14 C 4.251165 3.817569 2.578905 1.454374 2.380359 15 H 4.857011 4.440009 3.226363 2.207543 2.973302 16 H 4.890307 4.514601 3.307200 2.215285 2.914434 17 C 3.733001 2.437071 1.446115 2.551554 3.822593 18 H 4.286209 3.022244 2.149731 3.115994 4.366809 19 H 4.043088 2.687732 2.148927 3.390951 4.555152 6 7 8 9 10 6 C 0.000000 7 H 2.165276 0.000000 8 H 3.401319 2.470957 0.000000 9 H 2.138307 4.292312 4.953929 0.000000 10 H 1.087919 2.496223 4.299745 2.464598 0.000000 11 O 5.504037 6.698281 5.280612 4.703236 6.477605 12 S 5.777215 6.584693 4.808717 5.414586 6.819096 13 O 5.778154 6.602226 5.033751 5.416888 6.757649 14 C 3.687250 5.340408 4.722515 2.533682 4.530590 15 H 4.257723 5.925019 5.312650 2.971436 5.036516 16 H 4.233774 5.962748 5.410768 2.842512 4.985829 17 C 4.285565 4.586991 2.599310 4.720031 5.372929 18 H 4.841272 5.094842 3.074023 5.218896 5.907563 19 H 4.820826 4.737100 2.477535 5.506757 5.886454 11 12 13 14 15 11 O 0.000000 12 S 1.517544 0.000000 13 O 2.531651 1.454901 0.000000 14 C 2.188166 3.073428 3.356108 0.000000 15 H 2.386185 3.063849 2.930164 1.090574 0.000000 16 H 2.340164 3.608288 4.159836 1.087650 1.865332 17 C 2.848779 2.300000 2.968898 3.171653 3.693164 18 H 2.936607 2.645836 3.692527 3.592951 4.274725 19 H 3.645212 2.681862 3.051121 4.079867 4.432110 16 17 18 19 16 H 0.000000 17 C 3.799400 0.000000 18 H 3.941056 1.080965 0.000000 19 H 4.807032 1.080400 1.790767 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 3.112901 -0.850419 0.151293 2 6 0 1.883995 -1.426012 -0.118020 3 6 0 0.698189 -0.653552 -0.263255 4 6 0 0.816288 0.746063 -0.116847 5 6 0 2.084442 1.326943 0.151273 6 6 0 3.219211 0.544355 0.284861 7 1 0 4.000562 -1.474834 0.256843 8 1 0 1.808835 -2.508125 -0.227169 9 1 0 2.172213 2.408602 0.257768 10 1 0 4.184171 1.003873 0.487990 11 8 0 -2.167282 0.922327 -0.781560 12 16 0 -2.481233 -0.346594 -0.010706 13 8 0 -2.383016 -0.274140 1.439066 14 6 0 -0.237091 1.747738 -0.164204 15 1 0 -0.734953 2.050790 0.757558 16 1 0 -0.357325 2.383262 -1.038639 17 6 0 -0.508945 -1.385047 -0.577886 18 1 0 -0.732031 -1.495140 -1.629836 19 1 0 -0.653304 -2.308835 -0.036553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1457170 0.6213604 0.5378096 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 333.6052110569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007270 -0.001898 -0.000678 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.589201296942E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-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 0.000068930 -0.001473717 -0.000121738 2 6 0.002133426 -0.000920336 0.001521794 3 6 -0.001651399 0.003545318 -0.000300890 4 6 -0.001852822 0.001582252 -0.000233680 5 6 0.000596547 -0.000225186 0.001480292 6 6 -0.000217624 0.001632667 -0.000071864 7 1 0.000102101 0.000266310 0.000049669 8 1 -0.000143675 -0.000449557 -0.000150858 9 1 -0.000308558 0.000107180 -0.000015873 10 1 0.000059943 -0.000230488 -0.000066203 11 8 0.051091032 0.023865498 0.017857756 12 16 0.044590467 -0.024133438 -0.009634637 13 8 0.000249247 -0.000084873 -0.000963930 14 6 -0.048550233 -0.024117283 -0.019063588 15 1 0.000709832 0.000190810 0.000003478 16 1 -0.000732237 -0.001396140 -0.000636988 17 6 -0.045187588 0.020905063 0.010242344 18 1 -0.000600834 0.001321356 0.000120791 19 1 -0.000356555 -0.000385438 -0.000015874 ------------------------------------------------------------------- Cartesian Forces: Max 0.051091032 RMS 0.014565203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057344011 RMS 0.007748350 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.44D-03 DEPred=-1.21D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.4270D+00 7.2740D-01 Trust test= 1.19D+00 RLast= 2.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.01041 0.01386 0.01613 0.01679 Eigenvalues --- 0.02056 0.02069 0.02083 0.02127 0.02127 Eigenvalues --- 0.02149 0.04010 0.04810 0.05695 0.06218 Eigenvalues --- 0.07813 0.10501 0.10579 0.11261 0.12786 Eigenvalues --- 0.14182 0.15954 0.15991 0.16000 0.16020 Eigenvalues --- 0.19638 0.20785 0.22000 0.22781 0.24184 Eigenvalues --- 0.24708 0.30420 0.32123 0.32439 0.32660 Eigenvalues --- 0.32881 0.33430 0.34827 0.34927 0.34953 Eigenvalues --- 0.35014 0.38194 0.40496 0.42184 0.44952 Eigenvalues --- 0.45441 0.45836 0.49371 0.902171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.63178366D-03 EMin= 4.09594516D-03 Quartic linear search produced a step of 0.39799. Iteration 1 RMS(Cart)= 0.08762162 RMS(Int)= 0.00402491 Iteration 2 RMS(Cart)= 0.00481403 RMS(Int)= 0.00090362 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00090357 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090357 Iteration 1 RMS(Cart)= 0.00003827 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61442 0.00030 -0.00298 -0.00167 -0.00443 2.60999 R2 2.65541 0.00157 0.00203 0.00525 0.00774 2.66315 R3 2.06056 -0.00006 -0.00004 -0.00019 -0.00024 2.06033 R4 2.68841 0.00249 -0.00194 0.00712 0.00496 2.69337 R5 2.06018 0.00047 0.00031 0.00200 0.00231 2.06249 R6 2.66867 -0.00310 -0.00226 -0.00460 -0.00780 2.66087 R7 2.73276 0.00030 -0.00611 -0.00089 -0.00734 2.72542 R8 2.68416 0.00028 -0.00030 0.00141 0.00090 2.68505 R9 2.74837 -0.00426 0.00771 -0.00936 -0.00186 2.74651 R10 2.61711 -0.00005 -0.00216 -0.00234 -0.00428 2.61283 R11 2.06061 0.00008 -0.00040 0.00008 -0.00032 2.06029 R12 2.05587 -0.00006 -0.00020 -0.00036 -0.00056 2.05530 R13 2.86774 0.00186 0.01253 0.00712 0.02033 2.88808 R14 4.13503 -0.05734 0.00000 0.00000 0.00000 4.13503 R15 2.74936 -0.00095 0.00066 -0.00131 -0.00065 2.74871 R16 4.34637 -0.05093 0.00000 0.00000 0.00000 4.34637 R17 2.06089 -0.00029 0.00248 -0.00038 0.00210 2.06299 R18 2.05536 -0.00026 0.00244 -0.00037 0.00207 2.05743 R19 2.04273 -0.00012 -0.00165 -0.00263 -0.00428 2.03845 R20 2.04166 0.00038 0.00000 0.00042 0.00042 2.04208 A1 2.09286 -0.00022 -0.00099 -0.00110 -0.00200 2.09086 A2 2.09868 0.00040 0.00054 0.00299 0.00349 2.10216 A3 2.09164 -0.00018 0.00044 -0.00188 -0.00149 2.09016 A4 2.13455 -0.00078 0.00049 -0.00034 -0.00045 2.13409 A5 2.08712 0.00053 0.00194 0.00293 0.00517 2.09229 A6 2.06152 0.00025 -0.00243 -0.00260 -0.00474 2.05678 A7 2.04637 0.00032 0.00144 -0.00022 0.00172 2.04809 A8 2.03011 0.00294 -0.00330 0.00295 0.00209 2.03220 A9 2.20643 -0.00325 0.00184 -0.00252 -0.00366 2.20277 A10 2.09387 0.00100 -0.00146 0.00093 -0.00008 2.09380 A11 2.23782 -0.00305 0.00254 0.00110 0.00081 2.23863 A12 1.95103 0.00205 -0.00108 -0.00203 -0.00075 1.95028 A13 2.11609 -0.00036 0.00079 0.00067 0.00086 2.11695 A14 2.08975 -0.00014 -0.00221 -0.00399 -0.00592 2.08382 A15 2.07735 0.00051 0.00143 0.00334 0.00505 2.08240 A16 2.08258 0.00004 -0.00025 0.00011 -0.00004 2.08255 A17 2.09914 -0.00026 -0.00006 -0.00213 -0.00224 2.09691 A18 2.10145 0.00022 0.00031 0.00202 0.00227 2.10373 A19 1.93328 0.00218 -0.00207 0.00272 -0.00105 1.93223 A20 2.03819 -0.00122 0.01032 0.01146 0.02188 2.06007 A21 1.64573 0.00281 -0.00222 -0.00651 -0.01063 1.63510 A22 1.78271 0.00165 -0.00328 -0.00455 -0.00794 1.77476 A23 1.96956 0.00158 -0.00328 0.01093 0.00484 1.97440 A24 2.08807 -0.00116 0.00219 -0.00081 0.00004 2.08811 A25 2.10444 0.00076 0.00315 0.00055 0.00240 2.10684 A26 1.51135 0.00033 -0.01780 -0.01832 -0.03513 1.47622 A27 1.46668 -0.00185 -0.01663 -0.02574 -0.04071 1.42597 A28 2.05633 0.00042 0.00776 0.01015 0.01545 2.07178 A29 2.01947 -0.00194 -0.00686 -0.02896 -0.03877 1.98070 A30 2.02141 -0.00026 0.00161 0.00991 0.01139 2.03280 A31 2.02087 0.00134 0.00083 0.00717 0.00781 2.02868 A32 1.68001 0.00129 0.00055 0.00095 0.00212 1.68213 A33 1.71926 -0.00078 -0.00447 -0.01088 -0.01410 1.70516 A34 1.95297 0.00007 0.00699 0.01497 0.02140 1.97437 D1 -0.00470 0.00005 -0.00062 0.00376 0.00316 -0.00154 D2 3.13451 0.00024 -0.00099 0.00036 -0.00077 3.13374 D3 3.14074 -0.00009 -0.00044 0.00283 0.00247 -3.13998 D4 -0.00323 0.00010 -0.00081 -0.00057 -0.00147 -0.00470 D5 0.00598 -0.00018 -0.00003 0.00140 0.00148 0.00745 D6 -3.13224 -0.00007 0.00085 0.00021 0.00108 -3.13116 D7 -3.13945 -0.00005 -0.00020 0.00234 0.00218 -3.13727 D8 0.00552 0.00006 0.00068 0.00114 0.00178 0.00730 D9 -0.00350 0.00037 0.00121 -0.00279 -0.00177 -0.00527 D10 3.11454 0.00048 -0.00007 0.00594 0.00560 3.12013 D11 3.14044 0.00018 0.00158 0.00056 0.00207 -3.14067 D12 -0.02471 0.00029 0.00030 0.00929 0.00944 -0.01527 D13 0.01030 -0.00064 -0.00120 -0.00318 -0.00412 0.00618 D14 -3.09571 -0.00086 -0.00093 -0.00307 -0.00353 -3.09924 D15 -3.10505 -0.00086 0.00029 -0.01299 -0.01239 -3.11744 D16 0.07213 -0.00108 0.00056 -0.01288 -0.01180 0.06033 D17 2.73700 -0.00221 -0.02037 -0.11180 -0.13112 2.60588 D18 -1.59929 -0.00207 -0.02337 -0.12409 -0.14784 -1.74713 D19 0.73836 -0.00072 -0.00972 -0.08086 -0.08979 0.64857 D20 -0.43062 -0.00203 -0.02180 -0.10212 -0.12291 -0.55354 D21 1.51627 -0.00189 -0.02480 -0.11440 -0.13964 1.37663 D22 -2.42927 -0.00053 -0.01114 -0.07118 -0.08159 -2.51085 D23 -0.00930 0.00053 0.00063 0.00838 0.00886 -0.00044 D24 3.13531 0.00017 -0.00040 0.00123 0.00086 3.13617 D25 3.10219 0.00063 0.00047 0.00834 0.00839 3.11058 D26 -0.03639 0.00026 -0.00055 0.00119 0.00039 -0.03600 D27 -0.13859 -0.00048 0.01724 0.11597 0.13367 -0.00493 D28 1.59851 0.00035 -0.00637 0.09947 0.09253 1.69104 D29 -1.82761 0.00047 0.03887 0.14114 0.18067 -1.64694 D30 3.03620 -0.00068 0.01750 0.11603 0.13421 -3.11278 D31 -1.50988 0.00015 -0.00611 0.09953 0.09306 -1.41682 D32 1.34718 0.00027 0.03913 0.14120 0.18121 1.52839 D33 0.00096 -0.00012 0.00002 -0.00744 -0.00746 -0.00650 D34 3.13917 -0.00023 -0.00086 -0.00625 -0.00707 3.13210 D35 3.13955 0.00024 0.00103 -0.00036 0.00052 3.14007 D36 -0.00542 0.00013 0.00015 0.00083 0.00091 -0.00451 D37 0.89945 -0.00243 -0.00764 -0.00341 -0.01093 0.88851 D38 -0.94905 -0.00558 -0.00503 0.00280 -0.00064 -0.94970 D39 0.83194 -0.00207 -0.01341 -0.09834 -0.11187 0.72008 D40 -1.27693 -0.00123 -0.00665 -0.09110 -0.09700 -1.37393 D41 2.93905 -0.00184 -0.01792 -0.10735 -0.12578 2.81326 D42 0.95686 -0.00078 0.02068 0.08994 0.10971 1.06658 D43 -1.18323 -0.00045 0.02144 0.09019 0.11142 -1.07182 D44 3.12228 -0.00065 0.01496 0.07661 0.09160 -3.06930 D45 -1.11267 -0.00064 0.01122 0.08077 0.09148 -1.02119 D46 3.03042 -0.00032 0.01198 0.08103 0.09319 3.12361 D47 1.05274 -0.00052 0.00549 0.06744 0.07338 1.12612 Item Value Threshold Converged? Maximum Force 0.003490 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.365780 0.001800 NO RMS Displacement 0.087963 0.001200 NO Predicted change in Energy=-1.079474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870903 -0.544304 0.201003 2 6 0 1.664145 -1.115326 -0.152890 3 6 0 0.485409 -0.339946 -0.354792 4 6 0 0.588132 1.052548 -0.172922 5 6 0 1.834227 1.630872 0.189927 6 6 0 2.961844 0.851648 0.371630 7 1 0 3.754696 -1.165958 0.346471 8 1 0 1.593930 -2.195493 -0.292567 9 1 0 1.904408 2.710657 0.323361 10 1 0 3.911572 1.308267 0.640763 11 8 0 -2.415350 1.202520 -0.768753 12 16 0 -2.650316 -0.099446 -0.003646 13 8 0 -2.444803 -0.092804 1.436303 14 6 0 -0.462218 2.052578 -0.268006 15 1 0 -0.961184 2.399386 0.638931 16 1 0 -0.634331 2.591515 -1.198219 17 6 0 -0.698996 -1.062690 -0.748301 18 1 0 -0.948196 -1.042466 -1.797627 19 1 0 -0.836711 -2.035360 -0.298091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381148 0.000000 3 C 2.457895 1.425272 0.000000 4 C 2.810836 2.420307 1.408072 0.000000 5 C 2.409607 2.772734 2.449520 1.420870 0.000000 6 C 1.409278 2.414152 2.842589 2.443646 1.382652 7 H 1.090278 2.149960 3.444170 3.901111 3.396316 8 H 2.144923 1.091421 2.162347 3.402310 3.864144 9 H 3.397624 3.862989 3.432146 2.174443 1.090259 10 H 2.169885 3.399209 3.930182 3.431141 2.150044 11 O 5.651220 4.732228 3.311339 3.065683 4.377380 12 S 5.542891 4.434960 3.164477 3.441409 4.810676 13 O 5.475997 4.522669 3.443144 3.619410 4.778557 14 C 4.251289 3.817105 2.574820 1.453388 2.379328 15 H 4.852008 4.457863 3.253315 2.207591 2.933691 16 H 4.906917 4.485128 3.249407 2.216769 2.990579 17 C 3.730158 2.437565 1.442229 2.542045 3.814809 18 H 4.339147 3.087846 2.151867 3.064156 4.340390 19 H 4.027250 2.668675 2.150731 3.403090 4.562162 6 7 8 9 10 6 C 0.000000 7 H 2.167943 0.000000 8 H 3.405497 2.477342 0.000000 9 H 2.139256 4.295607 4.954399 0.000000 10 H 1.087620 2.496599 4.303360 2.469038 0.000000 11 O 5.507976 6.702453 5.277080 4.703987 6.482890 12 S 5.704538 6.502632 4.742417 5.361821 6.742055 13 O 5.590827 6.385388 4.870488 5.292794 6.557392 14 C 3.684504 5.340311 4.719582 2.526599 4.528786 15 H 4.225766 5.919184 5.339402 2.899671 4.993426 16 H 4.292323 5.980654 5.357312 2.962194 5.068906 17 C 4.280267 4.587436 2.597777 4.707900 5.367335 18 H 4.856105 5.170068 3.171290 5.169320 5.923600 19 H 4.817920 4.717239 2.435916 5.515850 5.882812 11 12 13 14 15 11 O 0.000000 12 S 1.528304 0.000000 13 O 2.557539 1.454556 0.000000 14 C 2.188166 3.080401 3.382008 0.000000 15 H 2.351311 3.083867 3.007979 1.091686 0.000000 16 H 2.299082 3.568259 4.174216 1.088747 1.875864 17 C 2.842088 2.300000 2.959900 3.160956 3.738867 18 H 2.872470 2.646672 3.687817 3.486433 4.217029 19 H 3.632835 2.669012 3.060654 4.105166 4.534366 16 17 18 19 16 H 0.000000 17 C 3.682366 0.000000 18 H 3.696433 1.078701 0.000000 19 H 4.717961 1.080620 1.801909 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 3.069590 -0.862295 0.177794 2 6 0 1.851287 -1.420470 -0.156493 3 6 0 0.678277 -0.632373 -0.341829 4 6 0 0.799229 0.759208 -0.164236 5 6 0 2.057081 1.324262 0.178390 6 6 0 3.178629 0.532855 0.344319 7 1 0 3.948553 -1.493491 0.310920 8 1 0 1.766952 -2.500032 -0.292998 9 1 0 2.141283 2.403432 0.308653 10 1 0 4.137380 0.979348 0.598009 11 8 0 -2.211179 0.941556 -0.714330 12 16 0 -2.448836 -0.356368 0.056790 13 8 0 -2.221224 -0.349486 1.493410 14 6 0 -0.241287 1.770699 -0.245164 15 1 0 -0.722418 2.124632 0.668631 16 1 0 -0.421637 2.309883 -1.173671 17 6 0 -0.519969 -1.342579 -0.715777 18 1 0 -0.784976 -1.321426 -1.761205 19 1 0 -0.661561 -2.312863 -0.261640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0901508 0.6358748 0.5520373 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 334.3120236957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.010657 -0.005366 -0.001364 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.566154224932E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-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 -0.000367479 -0.000604944 0.000003814 2 6 0.002605528 -0.001961571 0.002764674 3 6 -0.002062803 -0.000434285 -0.003074575 4 6 -0.003245293 0.006151990 0.000424791 5 6 0.002012657 0.000247201 0.004051301 6 6 -0.000185745 0.000761394 -0.000376971 7 1 0.000022378 0.000353431 -0.000092099 8 1 0.000276011 0.000160048 0.000073024 9 1 0.000130625 0.000199055 0.000303383 10 1 0.000156372 -0.000220934 -0.000184376 11 8 0.048215273 0.015009756 0.019295514 12 16 0.043435808 -0.015975682 -0.017443432 13 8 -0.000739506 0.001232782 -0.002729183 14 6 -0.050789576 -0.027954764 -0.016904276 15 1 0.004255668 0.003345561 -0.000394180 16 1 -0.000573146 -0.001145037 0.000614144 17 6 -0.042314037 0.020662103 0.015508590 18 1 -0.001515472 0.001221488 -0.000082084 19 1 0.000682738 -0.001047592 -0.001758058 ------------------------------------------------------------------- Cartesian Forces: Max 0.050789576 RMS 0.014281422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054013751 RMS 0.007419111 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.30D-03 DEPred=-1.08D-03 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 1.4270D+00 1.6646D+00 Trust test= 2.14D+00 RLast= 5.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01709 0.00708 0.01367 0.01585 0.01672 Eigenvalues --- 0.01963 0.02066 0.02081 0.02105 0.02127 Eigenvalues --- 0.02127 0.02199 0.04708 0.05627 0.06318 Eigenvalues --- 0.07657 0.10194 0.10357 0.10747 0.12809 Eigenvalues --- 0.13669 0.15748 0.15987 0.16000 0.16011 Eigenvalues --- 0.18449 0.19971 0.21991 0.22668 0.23686 Eigenvalues --- 0.24385 0.24715 0.31964 0.32434 0.32542 Eigenvalues --- 0.32796 0.33201 0.34825 0.34889 0.34951 Eigenvalues --- 0.35013 0.36834 0.40062 0.41943 0.44791 Eigenvalues --- 0.44977 0.45815 0.48118 0.898041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.08242885D-02 EMin=-1.70864246D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09603942 RMS(Int)= 0.03259770 Iteration 2 RMS(Cart)= 0.03398140 RMS(Int)= 0.00355077 Iteration 3 RMS(Cart)= 0.00224987 RMS(Int)= 0.00266056 Iteration 4 RMS(Cart)= 0.00000958 RMS(Int)= 0.00266055 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00266055 Iteration 1 RMS(Cart)= 0.00029787 RMS(Int)= 0.00006896 Iteration 2 RMS(Cart)= 0.00002589 RMS(Int)= 0.00007173 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00007224 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00007229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60999 0.00009 0.00000 -0.01719 -0.01668 2.59331 R2 2.66315 0.00085 0.00000 -0.01091 -0.01017 2.65298 R3 2.06033 -0.00020 0.00000 -0.00288 -0.00288 2.05745 R4 2.69337 0.00331 0.00000 -0.00175 -0.00194 2.69143 R5 2.06249 -0.00019 0.00000 -0.01588 -0.01588 2.04661 R6 2.66087 0.00022 0.00000 0.05432 0.05253 2.71340 R7 2.72542 0.00000 0.00000 -0.04687 -0.04601 2.67941 R8 2.68505 0.00271 0.00000 0.04256 0.04205 2.72710 R9 2.74651 -0.00511 0.00000 0.00961 0.00755 2.75405 R10 2.61283 -0.00008 0.00000 -0.00850 -0.00827 2.60457 R11 2.06029 0.00024 0.00000 0.00184 0.00184 2.06214 R12 2.05530 0.00000 0.00000 0.00076 0.00076 2.05607 R13 2.88808 -0.00749 0.00000 -0.17486 -0.17440 2.71368 R14 4.13503 -0.05401 0.00000 0.00000 0.00000 4.13503 R15 2.74871 -0.00280 0.00000 -0.01369 -0.01369 2.73502 R16 4.34637 -0.04819 0.00000 0.00000 0.00000 4.34637 R17 2.06299 -0.00121 0.00000 -0.01507 -0.01507 2.04792 R18 2.05743 -0.00100 0.00000 -0.01112 -0.01112 2.04632 R19 2.03845 0.00045 0.00000 0.00575 0.00575 2.04420 R20 2.04208 0.00012 0.00000 -0.01089 -0.01089 2.03119 A1 2.09086 0.00069 0.00000 0.01893 0.01906 2.10992 A2 2.10216 -0.00006 0.00000 -0.01203 -0.01210 2.09007 A3 2.09016 -0.00063 0.00000 -0.00689 -0.00696 2.08320 A4 2.13409 -0.00073 0.00000 -0.00261 -0.00342 2.13068 A5 2.09229 0.00009 0.00000 -0.01144 -0.01104 2.08126 A6 2.05678 0.00064 0.00000 0.01402 0.01441 2.07119 A7 2.04809 -0.00019 0.00000 -0.00147 -0.00172 2.04637 A8 2.03220 0.00396 0.00000 0.02190 0.02482 2.05702 A9 2.20277 -0.00377 0.00000 -0.01964 -0.02354 2.17923 A10 2.09380 0.00039 0.00000 -0.01415 -0.01278 2.08101 A11 2.23863 -0.00360 0.00000 -0.02351 -0.03013 2.20849 A12 1.95028 0.00322 0.00000 0.03723 0.04236 1.99264 A13 2.11695 -0.00066 0.00000 -0.00872 -0.01022 2.10673 A14 2.08382 0.00051 0.00000 0.02448 0.02507 2.10889 A15 2.08240 0.00015 0.00000 -0.01586 -0.01524 2.06717 A16 2.08255 0.00050 0.00000 0.00797 0.00781 2.09036 A17 2.09691 -0.00052 0.00000 -0.00376 -0.00368 2.09323 A18 2.10373 0.00002 0.00000 -0.00421 -0.00413 2.09960 A19 1.93223 0.00446 0.00000 0.06947 0.06578 1.99800 A20 2.06007 -0.00197 0.00000 -0.02137 -0.02063 2.03944 A21 1.63510 0.00242 0.00000 0.01107 0.00702 1.64212 A22 1.77476 0.00303 0.00000 0.06063 0.06067 1.83544 A23 1.97440 0.00108 0.00000 0.00419 -0.00582 1.96858 A24 2.08811 -0.00162 0.00000 -0.01147 -0.02061 2.06750 A25 2.10684 0.00128 0.00000 0.03612 0.03102 2.13786 A26 1.47622 0.00220 0.00000 0.15458 0.16047 1.63668 A27 1.42597 -0.00065 0.00000 0.05589 0.05766 1.48363 A28 2.07178 -0.00018 0.00000 -0.07084 -0.08396 1.98783 A29 1.98070 -0.00192 0.00000 -0.01518 -0.01812 1.96258 A30 2.03280 0.00038 0.00000 0.02857 0.02966 2.06246 A31 2.02868 0.00076 0.00000 -0.01934 -0.01950 2.00918 A32 1.68213 0.00056 0.00000 -0.00855 -0.00824 1.67389 A33 1.70516 0.00049 0.00000 0.06438 0.06649 1.77165 A34 1.97437 -0.00051 0.00000 -0.04068 -0.04099 1.93338 D1 -0.00154 0.00020 0.00000 0.02842 0.02921 0.02767 D2 3.13374 0.00021 0.00000 0.02213 0.02317 -3.12628 D3 -3.13998 0.00013 0.00000 0.02466 0.02482 -3.11516 D4 -0.00470 0.00013 0.00000 0.01838 0.01878 0.01409 D5 0.00745 -0.00006 0.00000 0.00041 0.00029 0.00774 D6 -3.13116 -0.00005 0.00000 -0.00288 -0.00346 -3.13462 D7 -3.13727 0.00001 0.00000 0.00413 0.00465 -3.13263 D8 0.00730 0.00002 0.00000 0.00084 0.00090 0.00820 D9 -0.00527 0.00007 0.00000 -0.01702 -0.01698 -0.02225 D10 3.12013 0.00030 0.00000 0.03200 0.03373 -3.12932 D11 -3.14067 0.00007 0.00000 -0.01077 -0.01089 3.13162 D12 -0.01527 0.00030 0.00000 0.03825 0.03982 0.02455 D13 0.00618 -0.00048 0.00000 -0.02217 -0.02259 -0.01640 D14 -3.09924 -0.00048 0.00000 -0.00679 -0.00677 -3.10600 D15 -3.11744 -0.00082 0.00000 -0.07702 -0.07775 3.08799 D16 0.06033 -0.00082 0.00000 -0.06164 -0.06193 -0.00161 D17 2.60588 -0.00195 0.00000 -0.15409 -0.15313 2.45275 D18 -1.74713 -0.00233 0.00000 -0.15710 -0.15754 -1.90468 D19 0.64857 -0.00174 0.00000 -0.21411 -0.21342 0.43514 D20 -0.55354 -0.00166 0.00000 -0.09989 -0.09790 -0.65144 D21 1.37663 -0.00203 0.00000 -0.10289 -0.10231 1.27432 D22 -2.51085 -0.00144 0.00000 -0.15991 -0.15819 -2.66905 D23 -0.00044 0.00064 0.00000 0.05110 0.05159 0.05115 D24 3.13617 0.00028 0.00000 0.02563 0.02567 -3.12135 D25 3.11058 0.00051 0.00000 0.03708 0.03638 -3.13623 D26 -0.03600 0.00015 0.00000 0.01161 0.01046 -0.02554 D27 -0.00493 0.00083 0.00000 0.23710 0.23394 0.22902 D28 1.69104 0.00346 0.00000 0.42802 0.42289 2.11393 D29 -1.64694 0.00037 0.00000 0.14735 0.14889 -1.49805 D30 -3.11278 0.00087 0.00000 0.25222 0.24993 -2.86285 D31 -1.41682 0.00350 0.00000 0.44314 0.43888 -0.97793 D32 1.52839 0.00040 0.00000 0.16247 0.16488 1.69327 D33 -0.00650 -0.00036 0.00000 -0.03972 -0.04036 -0.04687 D34 3.13210 -0.00036 0.00000 -0.03641 -0.03660 3.09549 D35 3.14007 0.00000 0.00000 -0.01439 -0.01517 3.12491 D36 -0.00451 -0.00001 0.00000 -0.01108 -0.01141 -0.01592 D37 0.88851 -0.00096 0.00000 0.13760 0.13771 1.02622 D38 -0.94970 -0.00541 0.00000 0.06594 0.06873 -0.88097 D39 0.72008 -0.00279 0.00000 -0.21845 -0.22019 0.49989 D40 -1.37393 -0.00213 0.00000 -0.27420 -0.27424 -1.64817 D41 2.81326 -0.00157 0.00000 -0.15590 -0.16243 2.65084 D42 1.06658 -0.00074 0.00000 0.06773 0.06911 1.13569 D43 -1.07182 -0.00072 0.00000 0.04568 0.04683 -1.02499 D44 -3.06930 -0.00040 0.00000 0.07726 0.07834 -2.99096 D45 -1.02119 0.00006 0.00000 0.07527 0.07569 -0.94550 D46 3.12361 0.00008 0.00000 0.05323 0.05340 -3.10618 D47 1.12612 0.00040 0.00000 0.08480 0.08492 1.21104 Item Value Threshold Converged? Maximum Force 0.007890 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.482583 0.001800 NO RMS Displacement 0.122864 0.001200 NO Predicted change in Energy=-1.737878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830043 -0.549723 0.238369 2 6 0 1.648928 -1.123535 -0.160348 3 6 0 0.482534 -0.349439 -0.422586 4 6 0 0.577500 1.069755 -0.226150 5 6 0 1.820952 1.635163 0.239405 6 6 0 2.926788 0.836645 0.437253 7 1 0 3.705527 -1.175216 0.404712 8 1 0 1.600285 -2.197423 -0.291987 9 1 0 1.916318 2.707864 0.415506 10 1 0 3.872699 1.275951 0.747184 11 8 0 -2.468131 1.109786 -0.550559 12 16 0 -2.589499 -0.145664 0.135922 13 8 0 -2.331528 -0.139625 1.560046 14 6 0 -0.494972 2.042404 -0.392640 15 1 0 -0.773283 2.654758 0.457064 16 1 0 -0.733139 2.487346 -1.350708 17 6 0 -0.694136 -1.036342 -0.815021 18 1 0 -1.026149 -0.936336 -1.839684 19 1 0 -0.753571 -2.060170 -0.493202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372322 0.000000 3 C 2.446993 1.424243 0.000000 4 C 2.812905 2.441886 1.435868 0.000000 5 C 2.406655 2.792814 2.483594 1.443121 0.000000 6 C 1.403898 2.415028 2.849648 2.452263 1.378277 7 H 1.088754 2.133439 3.428413 3.901594 3.387799 8 H 2.123323 1.083019 2.163670 3.424160 3.875537 9 H 3.387940 3.883648 3.479259 2.210782 1.091235 10 H 2.163124 3.395041 3.937445 3.442126 2.143954 11 O 5.607764 4.700017 3.294258 3.063121 4.392754 12 S 5.435549 4.359847 3.129032 3.411484 4.757533 13 O 5.343859 4.446556 3.448738 3.621538 4.705003 14 C 4.262982 3.830592 2.584053 1.457382 2.434918 15 H 4.827058 4.530321 3.372842 2.191719 2.795891 16 H 4.944211 4.486610 3.222829 2.234273 3.126989 17 C 3.710292 2.434369 1.417883 2.529718 3.817646 18 H 4.397498 3.164056 2.151450 3.033081 4.363622 19 H 3.957138 2.600015 2.111762 3.411670 4.562933 6 7 8 9 10 6 C 0.000000 7 H 2.157563 0.000000 8 H 3.390718 2.441791 0.000000 9 H 2.126730 4.275476 4.966112 0.000000 10 H 1.088023 2.480615 4.278793 2.447000 0.000000 11 O 5.491404 6.651904 5.249428 4.765556 6.474401 12 S 5.611163 6.384323 4.684774 5.340709 6.644895 13 O 5.464764 6.233240 4.808712 5.240454 6.415374 14 C 3.721695 5.350985 4.730366 2.628737 4.578558 15 H 4.122676 5.893317 5.453308 2.690447 4.854938 16 H 4.395075 6.016446 5.339740 3.191828 5.204073 17 C 4.264664 4.567721 2.624127 4.727341 5.351931 18 H 4.894242 5.242435 3.299069 5.198479 5.965300 19 H 4.775178 4.633892 2.366424 5.539693 5.837005 11 12 13 14 15 11 O 0.000000 12 S 1.436015 0.000000 13 O 2.456489 1.447312 0.000000 14 C 2.188166 3.074746 3.456467 0.000000 15 H 2.504945 3.353228 3.384268 1.083712 0.000000 16 H 2.355442 3.548082 4.234184 1.082863 1.815951 17 C 2.796938 2.300000 3.020943 3.113961 3.904957 18 H 2.815630 2.640501 3.727858 3.353949 4.270240 19 H 3.604389 2.726126 3.224014 4.111946 4.809775 16 17 18 19 16 H 0.000000 17 C 3.564388 0.000000 18 H 3.470814 1.081742 0.000000 19 H 4.627703 1.074859 1.774912 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 3.011259 -0.874038 0.224241 2 6 0 1.819850 -1.424540 -0.176710 3 6 0 0.669281 -0.627714 -0.440767 4 6 0 0.791638 0.789301 -0.243755 5 6 0 2.045090 1.330164 0.224140 6 6 0 3.134749 0.510122 0.423693 7 1 0 3.874050 -1.516576 0.391935 8 1 0 1.750446 -2.497238 -0.308744 9 1 0 2.161107 2.400750 0.400717 10 1 0 4.088524 0.930765 0.735407 11 8 0 -2.252053 0.888971 -0.573485 12 16 0 -2.399156 -0.364039 0.112420 13 8 0 -2.143618 -0.363409 1.536995 14 6 0 -0.261313 1.782781 -0.411842 15 1 0 -0.529087 2.400245 0.437550 16 1 0 -0.489050 2.232540 -1.370197 17 6 0 -0.519907 -1.291374 -0.835460 18 1 0 -0.848100 -1.184633 -1.860673 19 1 0 -0.599918 -2.313925 -0.514041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0421126 0.6475322 0.5656502 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 334.9712116966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002214 -0.003282 -0.000630 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.529554616091E-01 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 1.0015 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 0.002742810 -0.011059978 -0.000173217 2 6 0.005373056 -0.001995046 0.006148316 3 6 -0.005109363 0.023529039 -0.002627705 4 6 -0.011487149 0.008620041 -0.000990651 5 6 -0.008697048 -0.007233843 0.003577294 6 6 -0.001849124 0.013799959 0.000790991 7 1 0.002140430 -0.000512795 0.000269512 8 1 -0.001473163 -0.004148546 -0.001253866 9 1 -0.004123846 -0.000979471 -0.001088223 10 1 0.000654290 -0.000120446 -0.000167540 11 8 0.040200150 0.059429895 -0.021562554 12 16 0.028597420 -0.048425113 0.010938578 13 8 -0.000369252 -0.006948715 0.002288865 14 6 -0.004264123 -0.022085397 -0.005865502 15 1 -0.000223359 0.000314425 0.002341574 16 1 -0.008534860 -0.011764804 -0.002716464 17 6 -0.025299862 0.009284925 0.006789835 18 1 -0.005087929 0.005663092 0.002838740 19 1 -0.003189078 -0.005367220 0.000462018 ------------------------------------------------------------------- Cartesian Forces: Max 0.059429895 RMS 0.014489183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045471341 RMS 0.008604188 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.66D-03 DEPred=-1.74D-02 R= 2.11D-01 Trust test= 2.11D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00940 0.01398 0.01555 0.01646 Eigenvalues --- 0.02054 0.02067 0.02083 0.02127 0.02128 Eigenvalues --- 0.02145 0.04004 0.04967 0.05744 0.06227 Eigenvalues --- 0.07831 0.09983 0.10328 0.11290 0.12631 Eigenvalues --- 0.14452 0.15968 0.16000 0.16009 0.16091 Eigenvalues --- 0.20100 0.20738 0.21995 0.22805 0.24223 Eigenvalues --- 0.24623 0.31209 0.32434 0.32540 0.32663 Eigenvalues --- 0.32833 0.34822 0.34885 0.34940 0.35011 Eigenvalues --- 0.36823 0.40041 0.41106 0.44615 0.44900 Eigenvalues --- 0.45732 0.48193 0.62230 0.900981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00256936D-02 EMin= 1.53619975D-03 Quartic linear search produced a step of -0.19053. Iteration 1 RMS(Cart)= 0.08109882 RMS(Int)= 0.00343197 Iteration 2 RMS(Cart)= 0.00401280 RMS(Int)= 0.00051061 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00051057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051057 Iteration 1 RMS(Cart)= 0.00006218 RMS(Int)= 0.00001558 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00001624 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59331 0.00344 0.00318 -0.00657 -0.00331 2.59001 R2 2.65298 0.01132 0.00194 0.01265 0.01482 2.66780 R3 2.05745 0.00206 0.00055 0.00002 0.00057 2.05802 R4 2.69143 0.01079 0.00037 0.02017 0.02041 2.71184 R5 2.04661 0.00433 0.00303 0.00001 0.00304 2.04965 R6 2.71340 -0.01057 -0.01001 0.00837 -0.00210 2.71130 R7 2.67941 0.00544 0.00877 -0.00731 0.00097 2.68038 R8 2.72710 -0.01274 -0.00801 0.01212 0.00403 2.73113 R9 2.75405 -0.02599 -0.00144 -0.04139 -0.04262 2.71143 R10 2.60457 -0.00139 0.00158 -0.00881 -0.00710 2.59747 R11 2.06214 -0.00150 -0.00035 -0.00025 -0.00060 2.06154 R12 2.05607 0.00047 -0.00015 0.00015 0.00000 2.05607 R13 2.71368 0.04547 0.03323 -0.02312 0.01030 2.72397 R14 4.13503 -0.04252 0.00000 0.00000 0.00000 4.13504 R15 2.73502 0.00216 0.00261 -0.00783 -0.00522 2.72981 R16 4.34637 -0.03636 0.00000 0.00000 0.00000 4.34637 R17 2.04792 0.00207 0.00287 -0.00469 -0.00182 2.04610 R18 2.04632 -0.00055 0.00212 -0.00514 -0.00302 2.04330 R19 2.04420 -0.00060 -0.00110 -0.00090 -0.00199 2.04221 R20 2.03119 0.00543 0.00207 0.00240 0.00448 2.03567 A1 2.10992 -0.00521 -0.00363 0.00286 -0.00074 2.10917 A2 2.09007 0.00342 0.00230 0.00327 0.00556 2.09563 A3 2.08320 0.00179 0.00133 -0.00612 -0.00481 2.07839 A4 2.13068 -0.00163 0.00065 -0.00131 -0.00101 2.12966 A5 2.08126 0.00230 0.00210 0.00207 0.00433 2.08559 A6 2.07119 -0.00066 -0.00275 -0.00087 -0.00345 2.06773 A7 2.04637 0.00023 0.00033 -0.00513 -0.00434 2.04203 A8 2.05702 0.00058 -0.00473 0.01470 0.01147 2.06849 A9 2.17923 -0.00081 0.00449 -0.01022 -0.00750 2.17173 A10 2.08101 0.00380 0.00244 0.00156 0.00406 2.08507 A11 2.20849 0.00265 0.00574 -0.01754 -0.01291 2.19558 A12 1.99264 -0.00641 -0.00807 0.01521 0.00811 2.00075 A13 2.10673 0.00408 0.00195 -0.00117 0.00055 2.10728 A14 2.10889 -0.00626 -0.00478 -0.00500 -0.00966 2.09923 A15 2.06717 0.00215 0.00290 0.00573 0.00874 2.07590 A16 2.09036 -0.00129 -0.00149 0.00174 0.00034 2.09070 A17 2.09323 0.00025 0.00070 -0.00525 -0.00459 2.08864 A18 2.09960 0.00104 0.00079 0.00350 0.00424 2.10384 A19 1.99800 -0.00290 -0.01253 0.02485 0.01123 2.00924 A20 2.03944 0.00671 0.00393 0.03307 0.03676 2.07620 A21 1.64212 -0.00548 -0.00134 -0.02331 -0.02519 1.61693 A22 1.83544 0.00012 -0.01156 0.01378 0.00252 1.83795 A23 1.96858 0.00409 0.00111 -0.01152 -0.01082 1.95776 A24 2.06750 -0.00195 0.00393 -0.01657 -0.01133 2.05616 A25 2.13786 0.00169 -0.00591 0.02472 0.01926 2.15711 A26 1.63668 -0.00214 -0.03057 0.03055 -0.00022 1.63646 A27 1.48363 -0.00805 -0.01099 -0.03087 -0.04133 1.44230 A28 1.98783 0.00310 0.01600 -0.00203 0.01559 2.00342 A29 1.96258 -0.00394 0.00345 -0.04698 -0.04496 1.91762 A30 2.06246 0.00021 -0.00565 0.03283 0.02609 2.08855 A31 2.00918 0.00524 0.00372 0.00565 0.00907 2.01825 A32 1.67389 0.00113 0.00157 -0.01574 -0.01327 1.66062 A33 1.77165 -0.00458 -0.01267 0.00332 -0.00895 1.76271 A34 1.93338 -0.00006 0.00781 0.00852 0.01550 1.94888 D1 0.02767 -0.00009 -0.00556 0.01475 0.00909 0.03675 D2 -3.12628 0.00041 -0.00441 0.00421 -0.00037 -3.12665 D3 -3.11516 -0.00021 -0.00473 0.01350 0.00877 -3.10639 D4 0.01409 0.00030 -0.00358 0.00296 -0.00069 0.01340 D5 0.00774 -0.00060 -0.00006 0.00289 0.00287 0.01061 D6 -3.13462 0.00001 0.00066 -0.00110 -0.00034 -3.13496 D7 -3.13263 -0.00048 -0.00089 0.00413 0.00318 -3.12945 D8 0.00820 0.00012 -0.00017 0.00014 -0.00003 0.00817 D9 -0.02225 0.00114 0.00324 -0.00915 -0.00599 -0.02824 D10 -3.12932 0.00127 -0.00643 0.01071 0.00409 -3.12523 D11 3.13162 0.00061 0.00208 0.00131 0.00332 3.13495 D12 0.02455 0.00074 -0.00759 0.02117 0.01340 0.03796 D13 -0.01640 -0.00183 0.00430 -0.01271 -0.00832 -0.02473 D14 -3.10600 -0.00269 0.00129 0.00608 0.00745 -3.09856 D15 3.08799 -0.00193 0.01481 -0.03356 -0.01864 3.06935 D16 -0.00161 -0.00280 0.01180 -0.01477 -0.00287 -0.00448 D17 2.45275 -0.00714 0.02918 -0.14813 -0.11855 2.33420 D18 -1.90468 -0.00838 0.03002 -0.18167 -0.15239 -2.05707 D19 0.43514 -0.00194 0.04066 -0.12257 -0.08153 0.35361 D20 -0.65144 -0.00702 0.01865 -0.12677 -0.10778 -0.75921 D21 1.27432 -0.00827 0.01949 -0.16031 -0.14161 1.13271 D22 -2.66905 -0.00183 0.03014 -0.10122 -0.07075 -2.73980 D23 0.05115 0.00152 -0.00983 0.03013 0.02030 0.07146 D24 -3.12135 0.00043 -0.00489 0.01330 0.00857 -3.11278 D25 -3.13623 0.00251 -0.00693 0.01268 0.00563 -3.13059 D26 -0.02554 0.00142 -0.00199 -0.00416 -0.00610 -0.03164 D27 0.22902 0.00209 -0.04457 0.15946 0.11500 0.34401 D28 2.11393 0.00100 -0.08058 0.18063 0.10039 2.21432 D29 -1.49805 0.00874 -0.02837 0.19469 0.16650 -1.33155 D30 -2.86285 0.00101 -0.04762 0.17773 0.13017 -2.73268 D31 -0.97793 -0.00008 -0.08362 0.19890 0.11556 -0.86237 D32 1.69327 0.00766 -0.03142 0.21296 0.18168 1.87495 D33 -0.04687 -0.00021 0.00769 -0.02519 -0.01744 -0.06431 D34 3.09549 -0.00082 0.00697 -0.02118 -0.01420 3.08130 D35 3.12491 0.00100 0.00289 -0.00857 -0.00554 3.11936 D36 -0.01592 0.00039 0.00217 -0.00456 -0.00230 -0.01822 D37 1.02622 -0.00396 -0.02624 0.03552 0.00897 1.03519 D38 -0.88097 -0.00272 -0.01309 0.02442 0.01163 -0.86935 D39 0.49989 -0.00388 0.04195 -0.14631 -0.10455 0.39534 D40 -1.64817 -0.00193 0.05225 -0.13998 -0.08786 -1.73603 D41 2.65084 -0.00491 0.03095 -0.13487 -0.10259 2.54825 D42 1.13569 0.00046 -0.01317 0.09358 0.07938 1.21507 D43 -1.02499 0.00115 -0.00892 0.08346 0.07373 -0.95126 D44 -2.99096 0.00182 -0.01493 0.07811 0.06277 -2.92819 D45 -0.94550 -0.00477 -0.01442 0.06342 0.04861 -0.89689 D46 -3.10618 -0.00408 -0.01017 0.05329 0.04296 -3.06322 D47 1.21104 -0.00341 -0.01618 0.04794 0.03200 1.24303 Item Value Threshold Converged? Maximum Force 0.044930 0.000450 NO RMS Force 0.006575 0.000300 NO Maximum Displacement 0.317082 0.001800 NO RMS Displacement 0.081655 0.001200 NO Predicted change in Energy=-7.375929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805214 -0.555619 0.281875 2 6 0 1.635265 -1.124291 -0.149751 3 6 0 0.476045 -0.337480 -0.460372 4 6 0 0.579723 1.080195 -0.265503 5 6 0 1.807784 1.638610 0.252952 6 6 0 2.901924 0.838606 0.481346 7 1 0 3.675871 -1.179976 0.477261 8 1 0 1.581174 -2.199422 -0.282352 9 1 0 1.891795 2.711516 0.431609 10 1 0 3.841919 1.270514 0.818486 11 8 0 -2.450757 1.098840 -0.445308 12 16 0 -2.522593 -0.164423 0.245221 13 8 0 -2.163735 -0.218579 1.643440 14 6 0 -0.472748 2.034288 -0.467353 15 1 0 -0.704717 2.710159 0.346114 16 1 0 -0.796108 2.370952 -1.442664 17 6 0 -0.702366 -1.005009 -0.881804 18 1 0 -1.101929 -0.813829 -1.867547 19 1 0 -0.764599 -2.048851 -0.623075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370572 0.000000 3 C 2.454290 1.435042 0.000000 4 C 2.815727 2.446900 1.434756 0.000000 5 C 2.410465 2.797419 2.487427 1.445254 0.000000 6 C 1.411738 2.419849 2.855679 2.451278 1.374522 7 H 1.089055 2.135490 3.439163 3.904638 3.388877 8 H 2.125726 1.084627 2.172516 3.429150 3.881802 9 H 3.395721 3.888084 3.477981 2.206514 1.090918 10 H 2.167365 3.397336 3.943378 3.442844 2.143135 11 O 5.557991 4.661035 3.260279 3.035867 4.349034 12 S 5.342275 4.285456 3.085392 3.381461 4.690752 13 O 5.163130 4.297471 3.377663 3.585728 4.599519 14 C 4.244289 3.810670 2.554514 1.434828 2.424093 15 H 4.794690 4.519337 3.366412 2.163480 2.733050 16 H 4.950593 4.449710 3.149425 2.223662 3.192443 17 C 3.722797 2.452478 1.418398 2.524213 3.818016 18 H 4.466817 3.246451 2.167268 2.996969 4.356306 19 H 3.973945 2.614994 2.120014 3.424322 4.580605 6 7 8 9 10 6 C 0.000000 7 H 2.161870 0.000000 8 H 3.399592 2.450314 0.000000 9 H 2.128526 4.281205 4.972276 0.000000 10 H 1.088025 2.479699 4.285238 2.455431 0.000000 11 O 5.438530 6.601493 5.211675 4.714602 6.420625 12 S 5.521522 6.285391 4.610906 5.271867 6.549403 13 O 5.303679 6.032020 4.653683 5.147943 6.242261 14 C 3.703795 5.332431 4.709259 2.618746 4.566517 15 H 4.065570 5.860026 5.451995 2.597920 4.792454 16 H 4.441322 6.024433 5.280730 3.294496 5.275894 17 C 4.271768 4.587660 2.645849 4.718822 5.359059 18 H 4.927340 5.334750 3.410535 5.164935 6.000074 19 H 4.795888 4.656549 2.375166 5.552466 5.858010 11 12 13 14 15 11 O 0.000000 12 S 1.441465 0.000000 13 O 2.486130 1.444551 0.000000 14 C 2.188166 3.089329 3.519985 0.000000 15 H 2.504267 3.402656 3.519842 1.082747 0.000000 16 H 2.313191 3.501118 4.254422 1.081266 1.822948 17 C 2.770123 2.300000 3.021744 3.076007 3.912833 18 H 2.738686 2.627509 3.716017 3.235457 4.180498 19 H 3.575288 2.719476 3.231806 4.096516 4.857066 16 17 18 19 16 H 0.000000 17 C 3.423516 0.000000 18 H 3.227519 1.080689 0.000000 19 H 4.495261 1.077228 1.785436 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 2.955461 -0.901468 0.234898 2 6 0 1.774618 -1.424020 -0.224469 3 6 0 0.640183 -0.596348 -0.520039 4 6 0 0.780494 0.811152 -0.279657 5 6 0 2.018327 1.319143 0.266669 6 6 0 3.088126 0.482649 0.479080 7 1 0 3.806953 -1.555300 0.417946 8 1 0 1.692592 -2.492583 -0.391384 9 1 0 2.129765 2.383219 0.479800 10 1 0 4.036286 0.877825 0.837727 11 8 0 -2.246531 0.918596 -0.484760 12 16 0 -2.359169 -0.363215 0.164928 13 8 0 -2.015120 -0.470945 1.563767 14 6 0 -0.243718 1.799627 -0.460320 15 1 0 -0.464904 2.455814 0.372047 16 1 0 -0.548600 2.175407 -1.427260 17 6 0 -0.551901 -1.217758 -0.972410 18 1 0 -0.936807 -0.984917 -1.955019 19 1 0 -0.644906 -2.267085 -0.747286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9859782 0.6646220 0.5834026 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 335.8339788209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.017450 -0.004756 0.001141 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.413169569107E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0012 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 -0.001364576 -0.011788669 -0.001397553 2 6 0.004957624 -0.000425412 0.006602179 3 6 -0.009487737 0.010299541 -0.007891161 4 6 -0.013203919 0.009593126 -0.001489370 5 6 -0.001369677 -0.007786927 0.006090181 6 6 -0.003465273 0.014427362 0.000715163 7 1 0.001645645 -0.000411424 0.000211059 8 1 -0.001561648 -0.002860351 -0.000985985 9 1 -0.003411282 -0.000753301 -0.000945059 10 1 0.000557855 -0.000254858 -0.000175387 11 8 0.029109006 0.045607156 -0.015860338 12 16 0.025067037 -0.035430448 0.004949371 13 8 -0.001120802 -0.005449620 0.000524702 14 6 -0.002228640 -0.017763930 -0.004048057 15 1 0.000240205 0.003768537 0.000781403 16 1 -0.009249029 -0.011553759 -0.000714171 17 6 -0.008319637 0.009095627 0.010882935 18 1 -0.004681025 0.005875688 0.004096167 19 1 -0.002114129 -0.004188337 -0.001346079 ------------------------------------------------------------------- Cartesian Forces: Max 0.045607156 RMS 0.011194789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034193383 RMS 0.006626704 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.16D-02 DEPred=-7.38D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 2.4000D+00 1.5258D+00 Trust test= 1.58D+00 RLast= 5.09D-01 DXMaxT set to 1.53D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -4.90019 0.00002 0.01033 0.01439 0.01554 Eigenvalues --- 0.01645 0.02051 0.02067 0.02087 0.02127 Eigenvalues --- 0.02128 0.02145 0.03951 0.04932 0.05713 Eigenvalues --- 0.06087 0.07956 0.09716 0.10074 0.11076 Eigenvalues --- 0.12705 0.14371 0.15846 0.15996 0.16015 Eigenvalues --- 0.16026 0.20067 0.20741 0.21993 0.22698 Eigenvalues --- 0.24224 0.24558 0.30101 0.32341 0.32449 Eigenvalues --- 0.32649 0.32846 0.34726 0.34869 0.34941 Eigenvalues --- 0.35012 0.35966 0.38953 0.40881 0.44364 Eigenvalues --- 0.44987 0.45686 0.47042 0.897921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.90033535D+00 EMin=-4.90019031D+00 I= 1 Eig= -4.90D+00 Dot1= 1.60D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.60D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.12D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10074533 RMS(Int)= 0.01533409 Iteration 2 RMS(Cart)= 0.01911033 RMS(Int)= 0.00052605 Iteration 3 RMS(Cart)= 0.00012345 RMS(Int)= 0.00051549 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051549 Iteration 1 RMS(Cart)= 0.00005365 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59001 -0.00085 0.00000 0.10224 0.10200 2.69201 R2 2.66780 0.01097 0.00000 0.01172 0.01187 2.67967 R3 2.05802 0.00159 0.00000 0.01155 0.01155 2.06957 R4 2.71184 0.00611 0.00000 0.11351 0.11313 2.82497 R5 2.04965 0.00303 0.00000 0.03260 0.03260 2.08225 R6 2.71130 -0.00473 0.00000 -0.13579 -0.13650 2.57480 R7 2.68038 -0.00703 0.00000 0.30562 0.30534 2.98573 R8 2.73113 -0.00643 0.00000 -0.15326 -0.15302 2.57811 R9 2.71143 -0.01899 0.00000 -0.17028 -0.17069 2.54075 R10 2.59747 -0.00372 0.00000 0.05378 0.05416 2.65163 R11 2.06154 -0.00116 0.00000 -0.00852 -0.00852 2.05302 R12 2.05607 0.00033 0.00000 0.00349 0.00349 2.05956 R13 2.72397 0.03288 0.00000 0.31810 0.31841 3.04238 R14 4.13504 -0.03419 0.00000 0.00000 0.00000 4.13503 R15 2.72981 0.00043 0.00000 0.03855 0.03855 2.76836 R16 4.34637 -0.02785 0.00000 0.00000 0.00000 4.34637 R17 2.04610 0.00289 0.00000 -0.01861 -0.01861 2.02749 R18 2.04330 -0.00019 0.00000 -0.00823 -0.00823 2.03506 R19 2.04221 -0.00097 0.00000 0.00860 0.00860 2.05081 R20 2.03567 0.00386 0.00000 0.03965 0.03965 2.07531 A1 2.10917 -0.00341 0.00000 -0.04368 -0.04397 2.06520 A2 2.09563 0.00231 0.00000 0.02747 0.02761 2.12324 A3 2.07839 0.00111 0.00000 0.01621 0.01636 2.09474 A4 2.12966 -0.00110 0.00000 -0.01139 -0.01223 2.11743 A5 2.08559 0.00214 0.00000 0.00349 0.00390 2.08949 A6 2.06773 -0.00103 0.00000 0.00790 0.00833 2.07606 A7 2.04203 0.00152 0.00000 -0.03302 -0.03318 2.00885 A8 2.06849 -0.00136 0.00000 0.04337 0.04436 2.11285 A9 2.17173 -0.00017 0.00000 -0.01000 -0.01087 2.16086 A10 2.08507 0.00038 0.00000 0.08234 0.08286 2.16793 A11 2.19558 0.00226 0.00000 0.01684 0.01558 2.21117 A12 2.00075 -0.00260 0.00000 -0.09868 -0.09799 1.90276 A13 2.10728 0.00327 0.00000 0.02052 0.02094 2.12822 A14 2.09923 -0.00514 0.00000 -0.02943 -0.02964 2.06959 A15 2.07590 0.00185 0.00000 0.00856 0.00833 2.08424 A16 2.09070 -0.00067 0.00000 -0.01500 -0.01467 2.07603 A17 2.08864 -0.00014 0.00000 0.00925 0.00908 2.09772 A18 2.10384 0.00081 0.00000 0.00576 0.00559 2.10943 A19 2.00924 -0.00264 0.00000 -0.02541 -0.02548 1.98376 A20 2.07620 0.00558 0.00000 0.03191 0.03013 2.10632 A21 1.61693 -0.00320 0.00000 -0.07507 -0.07337 1.54356 A22 1.83795 0.00038 0.00000 -0.00762 -0.00653 1.83142 A23 1.95776 0.00134 0.00000 0.07089 0.07051 2.02827 A24 2.05616 -0.00040 0.00000 -0.03822 -0.03766 2.01851 A25 2.15711 0.00154 0.00000 -0.00249 -0.00210 2.15502 A26 1.63646 -0.00088 0.00000 -0.03871 -0.03739 1.59907 A27 1.44230 -0.00651 0.00000 -0.03396 -0.03346 1.40884 A28 2.00342 0.00124 0.00000 0.04387 0.04322 2.04664 A29 1.91762 -0.00326 0.00000 -0.01450 -0.01380 1.90381 A30 2.08855 -0.00005 0.00000 0.00069 0.00030 2.08885 A31 2.01825 0.00412 0.00000 0.02418 0.02379 2.04204 A32 1.66062 0.00021 0.00000 0.02243 0.02233 1.68294 A33 1.76271 -0.00295 0.00000 -0.04070 -0.04079 1.72192 A34 1.94888 -0.00006 0.00000 -0.00371 -0.00362 1.94526 D1 0.03675 -0.00008 0.00000 -0.00213 -0.00230 0.03446 D2 -3.12665 0.00039 0.00000 -0.00210 -0.00245 -3.12910 D3 -3.10639 -0.00017 0.00000 -0.00142 -0.00132 -3.10771 D4 0.01340 0.00030 0.00000 -0.00139 -0.00148 0.01192 D5 0.01061 -0.00049 0.00000 -0.00275 -0.00252 0.00809 D6 -3.13496 0.00001 0.00000 0.00085 0.00114 -3.13382 D7 -3.12945 -0.00039 0.00000 -0.00347 -0.00349 -3.13294 D8 0.00817 0.00010 0.00000 0.00013 0.00017 0.00834 D9 -0.02824 0.00083 0.00000 0.00667 0.00629 -0.02194 D10 -3.12523 0.00118 0.00000 -0.00122 -0.00164 -3.12687 D11 3.13495 0.00033 0.00000 0.00670 0.00650 3.14145 D12 0.03796 0.00067 0.00000 -0.00120 -0.00143 0.03652 D13 -0.02473 -0.00127 0.00000 -0.01156 -0.01144 -0.03617 D14 -3.09856 -0.00188 0.00000 -0.01741 -0.01764 -3.11620 D15 3.06935 -0.00167 0.00000 -0.00170 -0.00173 3.06762 D16 -0.00448 -0.00228 0.00000 -0.00755 -0.00793 -0.01241 D17 2.33420 -0.00591 0.00000 -0.02923 -0.02926 2.30493 D18 -2.05707 -0.00801 0.00000 -0.01047 -0.01041 -2.06748 D19 0.35361 -0.00245 0.00000 0.01745 0.01757 0.37118 D20 -0.75921 -0.00558 0.00000 -0.03727 -0.03748 -0.79669 D21 1.13271 -0.00768 0.00000 -0.01852 -0.01863 1.11408 D22 -2.73980 -0.00212 0.00000 0.00940 0.00935 -2.73044 D23 0.07146 0.00104 0.00000 0.01063 0.01071 0.08217 D24 -3.11278 0.00038 0.00000 0.00137 0.00174 -3.11104 D25 -3.13059 0.00176 0.00000 0.01932 0.01897 -3.11163 D26 -0.03164 0.00109 0.00000 0.01007 0.00999 -0.02165 D27 0.34401 0.00273 0.00000 -0.00711 -0.00699 0.33702 D28 2.21432 0.00228 0.00000 -0.03094 -0.03168 2.18264 D29 -1.33155 0.00946 0.00000 -0.01239 -0.01251 -1.34406 D30 -2.73268 0.00206 0.00000 -0.01868 -0.01805 -2.75073 D31 -0.86237 0.00161 0.00000 -0.04251 -0.04274 -0.90511 D32 1.87495 0.00878 0.00000 -0.02396 -0.02357 1.85138 D33 -0.06431 -0.00013 0.00000 -0.00131 -0.00104 -0.06535 D34 3.08130 -0.00062 0.00000 -0.00494 -0.00473 3.07656 D35 3.11936 0.00070 0.00000 0.00875 0.00892 3.12828 D36 -0.01822 0.00021 0.00000 0.00511 0.00522 -0.01299 D37 1.03519 -0.00175 0.00000 -0.05758 -0.05872 0.97647 D38 -0.86935 -0.00162 0.00000 -0.01120 -0.01251 -0.88186 D39 0.39534 -0.00403 0.00000 0.01142 0.01095 0.40628 D40 -1.73603 -0.00356 0.00000 0.05121 0.05180 -1.68423 D41 2.54825 -0.00483 0.00000 0.00308 0.00222 2.55047 D42 1.21507 0.00079 0.00000 -0.01493 -0.01513 1.19994 D43 -0.95126 0.00189 0.00000 -0.02174 -0.02155 -0.97280 D44 -2.92819 0.00243 0.00000 -0.01612 -0.01548 -2.94367 D45 -0.89689 -0.00410 0.00000 -0.02102 -0.02206 -0.91895 D46 -3.06322 -0.00300 0.00000 -0.02783 -0.02848 -3.09169 D47 1.24303 -0.00246 0.00000 -0.02222 -0.02241 1.22063 Item Value Threshold Converged? Maximum Force 0.032402 0.000450 NO RMS Force 0.004974 0.000300 NO Maximum Displacement 0.415465 0.001800 NO RMS Displacement 0.113767 0.001200 NO Predicted change in Energy=-8.981853D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901359 -0.512150 0.311207 2 6 0 1.697424 -1.130000 -0.133926 3 6 0 0.481562 -0.321502 -0.454488 4 6 0 0.613061 1.021004 -0.262507 5 6 0 1.737720 1.619610 0.225417 6 6 0 2.910662 0.894989 0.486277 7 1 0 3.804678 -1.095949 0.517571 8 1 0 1.661085 -2.223297 -0.266294 9 1 0 1.732688 2.696476 0.369010 10 1 0 3.817491 1.399946 0.818693 11 8 0 -2.402893 1.241923 -0.485759 12 16 0 -2.616334 -0.158402 0.279424 13 8 0 -2.221489 -0.311751 1.681803 14 6 0 -0.334815 1.955951 -0.449857 15 1 0 -0.535877 2.588890 0.392805 16 1 0 -0.627127 2.319239 -1.420584 17 6 0 -0.856589 -1.014826 -0.928813 18 1 0 -1.260987 -0.787745 -1.909958 19 1 0 -0.984453 -2.076206 -0.677445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424549 0.000000 3 C 2.545202 1.494907 0.000000 4 C 2.813542 2.412300 1.362524 0.000000 5 C 2.430189 2.773284 2.410004 1.364278 0.000000 6 C 1.418019 2.440733 2.874964 2.419820 1.403181 7 H 1.095168 2.205930 3.547924 3.908507 3.425191 8 H 2.190847 1.101881 2.245777 3.409378 3.874996 9 H 3.415321 3.859547 3.369222 2.111772 1.086409 10 H 2.180127 3.435520 3.963937 3.403081 2.173863 11 O 5.643316 4.749990 3.281061 3.032264 4.218186 12 S 5.529112 4.441099 3.187818 3.480471 4.703406 13 O 5.306814 4.395940 3.445333 3.686632 4.639672 14 C 4.140479 3.708490 2.419357 1.344506 2.205566 15 H 4.630086 4.369807 3.197416 2.051282 2.477249 16 H 4.844180 4.353880 3.022590 2.136498 2.965012 17 C 3.989048 2.677329 1.579978 2.597776 3.873363 18 H 4.725955 3.467510 2.317812 3.081838 4.398571 19 H 4.303863 2.895373 2.297367 3.509549 4.678081 6 7 8 9 10 6 C 0.000000 7 H 2.182677 0.000000 8 H 3.442604 2.545653 0.000000 9 H 2.155628 4.324084 4.961140 0.000000 10 H 1.089872 2.514027 4.353755 2.495919 0.000000 11 O 5.412863 6.708670 5.345263 4.466473 6.357653 12 S 5.630285 6.493466 4.780994 5.203109 6.641789 13 O 5.405968 6.187495 4.745890 5.138908 6.335942 14 C 3.540496 5.233108 4.635022 2.343819 4.377215 15 H 3.841441 5.695087 5.330872 2.271239 4.532856 16 H 4.263867 5.921220 5.215644 2.985578 5.061037 17 C 4.454442 4.881190 2.870194 4.707702 5.543638 18 H 5.096685 5.625731 3.647047 5.127922 6.166237 19 H 5.035293 5.032370 2.681334 5.590744 6.113978 11 12 13 14 15 11 O 0.000000 12 S 1.609960 0.000000 13 O 2.673039 1.464952 0.000000 14 C 2.188166 3.194944 3.639504 0.000000 15 H 2.464131 3.448009 3.593956 1.072901 0.000000 16 H 2.277686 3.603564 4.369085 1.076909 1.835597 17 C 2.771331 2.300000 3.028628 3.054040 3.851792 18 H 2.729807 2.650741 3.748317 3.243078 4.150923 19 H 3.613682 2.693808 3.195248 4.090490 4.807262 16 17 18 19 16 H 0.000000 17 C 3.377941 0.000000 18 H 3.208523 1.085242 0.000000 19 H 4.472122 1.098208 1.804353 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 3.049257 -0.913212 0.245361 2 6 0 1.826630 -1.453744 -0.246927 3 6 0 0.649203 -0.578131 -0.532786 4 6 0 0.833397 0.744537 -0.262426 5 6 0 1.975490 1.266743 0.270660 6 6 0 3.114241 0.480001 0.501314 7 1 0 3.925116 -1.545100 0.426970 8 1 0 1.747009 -2.535214 -0.442441 9 1 0 2.012960 2.332910 0.476010 10 1 0 4.036815 0.926785 0.871534 11 8 0 -2.167858 1.103733 -0.503414 12 16 0 -2.448368 -0.327887 0.177579 13 8 0 -2.077886 -0.577503 1.572756 14 6 0 -0.072769 1.727468 -0.405275 15 1 0 -0.258230 2.319063 0.470360 16 1 0 -0.337620 2.157541 -1.356392 17 6 0 -0.710253 -1.186669 -1.059939 18 1 0 -1.092559 -0.887180 -2.030453 19 1 0 -0.884840 -2.254405 -0.871472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9576194 0.6406543 0.5668272 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 333.4603067034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.014827 0.001450 0.009240 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.943238700703E-01 A.U. after 19 cycles NFock= 18 Conv=0.70D-08 -V/T= 1.0028 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 -0.042738763 -0.011485585 -0.014455764 2 6 -0.006264499 0.027512767 0.001593884 3 6 -0.023866589 -0.114552405 -0.023942983 4 6 0.002504118 -0.054047263 -0.005084355 5 6 0.093441675 0.009551579 0.035298590 6 6 -0.015241768 0.004826364 -0.004285358 7 1 -0.006185041 0.001256162 -0.001577225 8 1 -0.001897386 0.011130989 0.000891985 9 1 0.006414019 0.005649916 0.004139572 10 1 -0.002289421 -0.000888843 -0.000532595 11 8 0.040874401 -0.027194401 0.035430889 12 16 0.050977193 0.024931320 -0.040676559 13 8 -0.003129715 0.004747539 -0.016703217 14 6 -0.119843292 0.053017526 -0.026297426 15 1 -0.011007815 0.014815749 0.006323904 16 1 -0.010301312 -0.001393013 -0.006582829 17 6 0.031821933 0.034279535 0.050640664 18 1 0.007671776 0.005474959 0.008160944 19 1 0.009060488 0.012367104 -0.002342121 ------------------------------------------------------------------- Cartesian Forces: Max 0.119843292 RMS 0.033295871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116348330 RMS 0.022924408 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 ITU= 0 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 -0.89206. Iteration 1 RMS(Cart)= 0.09404742 RMS(Int)= 0.01179936 Iteration 2 RMS(Cart)= 0.01530506 RMS(Int)= 0.00007003 Iteration 3 RMS(Cart)= 0.00004399 RMS(Int)= 0.00004948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004948 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69201 -0.04449 -0.09099 0.00000 -0.09097 2.60104 R2 2.67967 -0.00176 -0.01059 0.00000 -0.01060 2.66907 R3 2.06957 -0.00607 -0.01030 0.00000 -0.01030 2.05926 R4 2.82497 -0.05684 -0.10092 0.00000 -0.10088 2.72408 R5 2.08225 -0.01109 -0.02909 0.00000 -0.02909 2.05317 R6 2.57480 0.04497 0.12177 0.00000 0.12184 2.69664 R7 2.98573 -0.09515 -0.27238 0.00000 -0.27236 2.71337 R8 2.57811 0.08247 0.13650 0.00000 0.13648 2.71459 R9 2.54075 0.11635 0.15226 0.00000 0.15230 2.69305 R10 2.65163 -0.02554 -0.04831 0.00000 -0.04835 2.60328 R11 2.05302 0.00612 0.00760 0.00000 0.00760 2.06062 R12 2.05956 -0.00248 -0.00311 0.00000 -0.00311 2.05645 R13 3.04238 -0.04961 -0.28404 0.00000 -0.28407 2.75831 R14 4.13503 -0.05785 0.00000 0.00000 0.00000 4.13503 R15 2.76836 -0.01733 -0.03439 0.00000 -0.03439 2.73397 R16 4.34637 -0.04264 0.00000 0.00000 0.00000 4.34637 R17 2.02749 0.01577 0.01660 0.00000 0.01660 2.04409 R18 2.03506 0.00826 0.00734 0.00000 0.00734 2.04241 R19 2.05081 -0.00909 -0.00767 0.00000 -0.00767 2.04313 R20 2.07531 -0.01354 -0.03537 0.00000 -0.03537 2.03994 A1 2.06520 0.01987 0.03922 0.00000 0.03925 2.10445 A2 2.12324 -0.01236 -0.02463 0.00000 -0.02464 2.09859 A3 2.09474 -0.00752 -0.01459 0.00000 -0.01461 2.08014 A4 2.11743 0.00896 0.01091 0.00000 0.01099 2.12842 A5 2.08949 -0.00209 -0.00348 0.00000 -0.00352 2.08597 A6 2.07606 -0.00688 -0.00743 0.00000 -0.00747 2.06859 A7 2.00885 0.01286 0.02960 0.00000 0.02961 2.03846 A8 2.11285 -0.01698 -0.03957 0.00000 -0.03967 2.07318 A9 2.16086 0.00408 0.00970 0.00000 0.00978 2.17063 A10 2.16793 -0.03035 -0.07392 0.00000 -0.07397 2.09396 A11 2.21117 -0.01195 -0.01390 0.00000 -0.01378 2.19739 A12 1.90276 0.04219 0.08741 0.00000 0.08735 1.99010 A13 2.12822 -0.01535 -0.01868 0.00000 -0.01872 2.10950 A14 2.06959 0.01499 0.02644 0.00000 0.02646 2.09605 A15 2.08424 0.00043 -0.00743 0.00000 -0.00741 2.07682 A16 2.07603 0.00396 0.01308 0.00000 0.01305 2.08908 A17 2.09772 -0.00164 -0.00810 0.00000 -0.00809 2.08963 A18 2.10943 -0.00232 -0.00499 0.00000 -0.00497 2.10446 A19 1.98376 0.00894 0.02273 0.00000 0.02273 2.00649 A20 2.10632 -0.00117 -0.02688 0.00000 -0.02671 2.07962 A21 1.54356 0.02333 0.06545 0.00000 0.06529 1.60885 A22 1.83142 -0.00560 0.00583 0.00000 0.00573 1.83715 A23 2.02827 -0.02579 -0.06290 0.00000 -0.06286 1.96541 A24 2.01851 0.00932 0.03359 0.00000 0.03354 2.05205 A25 2.15502 0.00372 0.00187 0.00000 0.00183 2.15685 A26 1.59907 0.00341 0.03335 0.00000 0.03323 1.63230 A27 1.40884 0.00554 0.02985 0.00000 0.02980 1.43864 A28 2.04664 -0.00736 -0.03856 0.00000 -0.03850 2.00814 A29 1.90381 0.00607 0.01231 0.00000 0.01225 1.91606 A30 2.08885 -0.00036 -0.00027 0.00000 -0.00023 2.08862 A31 2.04204 -0.00980 -0.02123 0.00000 -0.02119 2.02085 A32 1.68294 -0.00464 -0.01992 0.00000 -0.01991 1.66303 A33 1.72192 0.00607 0.03638 0.00000 0.03639 1.75831 A34 1.94526 0.00571 0.00323 0.00000 0.00322 1.94848 D1 0.03446 0.00134 0.00205 0.00000 0.00206 0.03652 D2 -3.12910 0.00057 0.00219 0.00000 0.00222 -3.12688 D3 -3.10771 0.00088 0.00118 0.00000 0.00117 -3.10654 D4 0.01192 0.00010 0.00132 0.00000 0.00133 0.01325 D5 0.00809 0.00095 0.00225 0.00000 0.00223 0.01032 D6 -3.13382 -0.00058 -0.00102 0.00000 -0.00104 -3.13486 D7 -3.13294 0.00141 0.00312 0.00000 0.00312 -3.12982 D8 0.00834 -0.00012 -0.00015 0.00000 -0.00015 0.00818 D9 -0.02194 -0.00120 -0.00561 0.00000 -0.00558 -0.02752 D10 -3.12687 -0.00012 0.00146 0.00000 0.00150 -3.12536 D11 3.14145 -0.00049 -0.00580 0.00000 -0.00578 3.13567 D12 0.03652 0.00059 0.00128 0.00000 0.00130 0.03783 D13 -0.03617 0.00164 0.01020 0.00000 0.01019 -0.02597 D14 -3.11620 0.00271 0.01574 0.00000 0.01576 -3.10044 D15 3.06762 0.00004 0.00154 0.00000 0.00154 3.06916 D16 -0.01241 0.00111 0.00708 0.00000 0.00711 -0.00530 D17 2.30493 0.00453 0.02610 0.00000 0.02611 2.33104 D18 -2.06748 0.00278 0.00929 0.00000 0.00928 -2.05820 D19 0.37118 -0.00168 -0.01567 0.00000 -0.01568 0.35550 D20 -0.79669 0.00558 0.03343 0.00000 0.03346 -0.76324 D21 1.11408 0.00383 0.01662 0.00000 0.01663 1.13071 D22 -2.73044 -0.00063 -0.00834 0.00000 -0.00834 -2.73878 D23 0.08217 -0.00134 -0.00956 0.00000 -0.00957 0.07260 D24 -3.11104 0.00010 -0.00155 0.00000 -0.00159 -3.11263 D25 -3.11163 -0.00348 -0.01692 0.00000 -0.01689 -3.12852 D26 -0.02165 -0.00204 -0.00891 0.00000 -0.00891 -0.03056 D27 0.33702 -0.00033 0.00624 0.00000 0.00622 0.34324 D28 2.18264 -0.00636 0.02826 0.00000 0.02833 2.21097 D29 -1.34406 0.00876 0.01116 0.00000 0.01117 -1.33289 D30 -2.75073 0.00250 0.01610 0.00000 0.01604 -2.73469 D31 -0.90511 -0.00353 0.03813 0.00000 0.03815 -0.86696 D32 1.85138 0.01160 0.02103 0.00000 0.02099 1.87237 D33 -0.06535 -0.00074 0.00093 0.00000 0.00090 -0.06445 D34 3.07656 0.00080 0.00422 0.00000 0.00420 3.08077 D35 3.12828 -0.00261 -0.00795 0.00000 -0.00797 3.12031 D36 -0.01299 -0.00106 -0.00466 0.00000 -0.00467 -0.01766 D37 0.97647 0.00436 0.05238 0.00000 0.05250 1.02897 D38 -0.88186 -0.00315 0.01116 0.00000 0.01129 -0.87057 D39 0.40628 -0.00549 -0.00976 0.00000 -0.00972 0.39657 D40 -1.68423 -0.01018 -0.04621 0.00000 -0.04627 -1.73050 D41 2.55047 -0.00183 -0.00198 0.00000 -0.00190 2.54857 D42 1.19994 0.00945 0.01350 0.00000 0.01352 1.21346 D43 -0.97280 0.00989 0.01922 0.00000 0.01921 -0.95360 D44 -2.94367 0.00387 0.01381 0.00000 0.01375 -2.92992 D45 -0.91895 0.00450 0.01968 0.00000 0.01978 -0.89917 D46 -3.09169 0.00494 0.02540 0.00000 0.02547 -3.06623 D47 1.22063 -0.00108 0.01999 0.00000 0.02001 1.24063 Item Value Threshold Converged? Maximum Force 0.116095 0.000450 NO RMS Force 0.021974 0.000300 NO Maximum Displacement 0.369918 0.001800 NO RMS Displacement 0.101546 0.001200 NO Predicted change in Energy=-2.026568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815262 -0.551786 0.285107 2 6 0 1.641404 -1.125267 -0.148114 3 6 0 0.476305 -0.335749 -0.459874 4 6 0 0.583489 1.073841 -0.265221 5 6 0 1.800493 1.636707 0.250163 6 6 0 2.903074 0.844058 0.482105 7 1 0 3.689301 -1.172173 0.481713 8 1 0 1.588890 -2.202352 -0.280743 9 1 0 1.875194 2.710409 0.425160 10 1 0 3.839863 1.283613 0.818928 11 8 0 -2.446502 1.115279 -0.449962 12 16 0 -2.532892 -0.163362 0.248715 13 8 0 -2.169779 -0.228022 1.647665 14 6 0 -0.457205 2.026611 -0.465472 15 1 0 -0.685302 2.698058 0.351334 16 1 0 -0.777114 2.366388 -1.440319 17 6 0 -0.719264 -1.006403 -0.887082 18 1 0 -1.119351 -0.811331 -1.872388 19 1 0 -0.788701 -2.052323 -0.629138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376410 0.000000 3 C 2.464222 1.441523 0.000000 4 C 2.815375 2.443149 1.426998 0.000000 5 C 2.412566 2.795073 2.479558 1.436501 0.000000 6 C 1.412409 2.422236 2.858055 2.447809 1.377597 7 H 1.089715 2.143074 3.451019 3.904940 3.392789 8 H 2.132732 1.086490 2.180398 3.427026 3.881367 9 H 3.397831 3.885320 3.466880 2.196243 1.090432 10 H 2.168746 3.401631 3.946035 3.438510 2.146439 11 O 5.568267 4.671418 3.263187 3.035901 4.335785 12 S 5.362364 4.302032 3.096301 3.392142 4.692384 13 O 5.178033 4.307550 3.384537 3.596452 4.603617 14 C 4.233266 3.799896 2.540122 1.425102 2.400282 15 H 4.777009 4.503423 3.348339 2.151290 2.704788 16 H 4.939434 4.439672 3.135902 2.214221 3.167684 17 C 3.751477 2.476481 1.435852 2.532053 3.824726 18 H 4.494811 3.270084 2.183459 3.006081 4.361605 19 H 4.009489 2.645038 2.139045 3.433401 4.591953 6 7 8 9 10 6 C 0.000000 7 H 2.164103 0.000000 8 H 3.404355 2.460557 0.000000 9 H 2.131442 4.285863 4.971467 0.000000 10 H 1.088224 2.483398 4.292797 2.459822 0.000000 11 O 5.436936 6.614268 5.226825 4.689066 6.415357 12 S 5.533452 6.307747 4.628919 5.265065 6.559793 13 O 5.314295 6.048115 4.663081 5.146912 6.252011 14 C 3.686164 5.321925 4.701569 2.588607 4.546044 15 H 4.041145 5.842331 5.439254 2.561589 4.764075 16 H 4.422328 6.013692 5.274085 3.260844 5.252912 17 C 4.291878 4.619148 2.669366 4.718886 5.379618 18 H 4.946094 5.366110 3.435526 5.162236 6.018785 19 H 4.822145 4.696931 2.407660 5.558012 5.886337 11 12 13 14 15 11 O 0.000000 12 S 1.459635 0.000000 13 O 2.506207 1.446753 0.000000 14 C 2.188166 3.100729 3.532935 0.000000 15 H 2.499818 3.407615 3.527902 1.081684 0.000000 16 H 2.309315 3.512154 4.266864 1.080795 1.824406 17 C 2.770553 2.300000 3.022386 3.073371 3.906131 18 H 2.737966 2.630027 3.719466 3.236011 4.177218 19 H 3.579681 2.716800 3.227892 4.095653 4.851611 16 17 18 19 16 H 0.000000 17 C 3.418354 0.000000 18 H 3.225168 1.081180 0.000000 19 H 4.492567 1.079492 1.787473 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 2.965469 -0.902991 0.236172 2 6 0 1.779994 -1.427407 -0.226582 3 6 0 0.640968 -0.594532 -0.521415 4 6 0 0.786414 0.803991 -0.277897 5 6 0 2.013914 1.313779 0.266985 6 6 0 3.091136 0.482279 0.481395 7 1 0 3.819509 -1.554615 0.419144 8 1 0 1.698073 -2.497428 -0.396303 9 1 0 2.117503 2.378348 0.479125 10 1 0 4.036766 0.882997 0.841176 11 8 0 -2.239227 0.939000 -0.487579 12 16 0 -2.368827 -0.359518 0.166325 13 8 0 -2.021306 -0.481900 1.565377 14 6 0 -0.224691 1.792599 -0.454637 15 1 0 -0.441466 2.442332 0.382558 16 1 0 -0.525300 2.174236 -1.420094 17 6 0 -0.569037 -1.215603 -0.981663 18 1 0 -0.953812 -0.975862 -1.963204 19 1 0 -0.670776 -2.267211 -0.760138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9824947 0.6620037 0.5816063 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 335.5420040757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001480 0.000151 0.001032 Ang= -0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.013346 -0.001302 -0.008211 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404792972512E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0012 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 -0.006458230 -0.011876095 -0.003018610 2 6 0.003217016 0.003302001 0.005862941 3 6 -0.013546171 -0.004426428 -0.010521589 4 6 -0.011663478 0.004199677 -0.001678182 5 6 0.007147261 -0.007146524 0.008537609 6 6 -0.004908190 0.013486354 0.000145101 7 1 0.000765015 -0.000196058 0.000011864 8 1 -0.001629257 -0.001243474 -0.000785171 9 1 -0.002478251 -0.000283344 -0.000467817 10 1 0.000234081 -0.000310534 -0.000222802 11 8 0.030962481 0.034357778 -0.007897669 12 16 0.027575156 -0.025655187 -0.002089051 13 8 -0.001402809 -0.004116901 -0.001715555 14 6 -0.013177272 -0.012226367 -0.006039157 15 1 -0.000854244 0.004835926 0.001308803 16 1 -0.009419018 -0.010522076 -0.001341344 17 6 -0.000393267 0.014042258 0.016722870 18 1 -0.003139508 0.005824626 0.004641577 19 1 -0.000831316 -0.002045631 -0.001453818 ------------------------------------------------------------------- Cartesian Forces: Max 0.034357778 RMS 0.010168037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036844671 RMS 0.006209062 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.01033 0.01442 0.01552 0.01645 Eigenvalues --- 0.02051 0.02067 0.02087 0.02127 0.02128 Eigenvalues --- 0.02145 0.03884 0.04928 0.05698 0.06065 Eigenvalues --- 0.07935 0.09747 0.10064 0.11078 0.12701 Eigenvalues --- 0.14255 0.15849 0.15996 0.16015 0.16026 Eigenvalues --- 0.20061 0.20588 0.21991 0.22678 0.24198 Eigenvalues --- 0.24300 0.29503 0.32334 0.32420 0.32549 Eigenvalues --- 0.32693 0.34187 0.34864 0.34925 0.35008 Eigenvalues --- 0.35269 0.38370 0.38961 0.43611 0.44966 Eigenvalues --- 0.45321 0.46109 0.53423 0.898161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.24771532D-02 EMin= 2.38811460D-05 Quartic linear search produced a step of -0.02193. Iteration 1 RMS(Cart)= 0.12499665 RMS(Int)= 0.02318862 Iteration 2 RMS(Cart)= 0.02611908 RMS(Int)= 0.00257477 Iteration 3 RMS(Cart)= 0.00099910 RMS(Int)= 0.00234370 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00234370 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00234370 Iteration 1 RMS(Cart)= 0.00005990 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60104 -0.00644 -0.00024 -0.03806 -0.03775 2.56329 R2 2.66907 0.00944 -0.00003 0.04786 0.04889 2.71796 R3 2.05926 0.00073 -0.00003 0.00076 0.00073 2.05999 R4 2.72408 -0.00214 -0.00027 0.01823 0.01749 2.74158 R5 2.05317 0.00141 -0.00008 0.00551 0.00544 2.05860 R6 2.69664 -0.00105 0.00032 0.01713 0.01533 2.71196 R7 2.71337 -0.02140 -0.00072 -0.10839 -0.10950 2.60386 R8 2.71459 0.00088 0.00036 0.04032 0.04016 2.75475 R9 2.69305 -0.00725 0.00040 -0.07564 -0.07605 2.61701 R10 2.60328 -0.00625 -0.00013 -0.03639 -0.03601 2.56727 R11 2.06062 -0.00052 0.00002 -0.00029 -0.00027 2.06034 R12 2.05645 0.00001 -0.00001 -0.00088 -0.00089 2.05556 R13 2.75831 0.01983 -0.00075 0.01466 0.01492 2.77323 R14 4.13503 -0.03684 0.00000 0.00000 0.00000 4.13503 R15 2.73397 -0.00183 -0.00009 -0.01921 -0.01930 2.71466 R16 4.34637 -0.02964 0.00000 0.00000 0.00000 4.34637 R17 2.04409 0.00417 0.00004 0.01362 0.01367 2.05775 R18 2.04241 0.00069 0.00002 -0.00178 -0.00176 2.04065 R19 2.04313 -0.00202 -0.00002 -0.01190 -0.01192 2.03121 R20 2.03994 0.00169 -0.00009 0.00690 0.00680 2.04675 A1 2.10445 -0.00116 0.00010 0.00139 0.00169 2.10614 A2 2.09859 0.00083 -0.00007 0.01012 0.00996 2.10855 A3 2.08014 0.00033 -0.00004 -0.01151 -0.01164 2.06850 A4 2.12842 -0.00014 0.00003 0.00246 0.00114 2.12956 A5 2.08597 0.00181 -0.00001 0.01742 0.01808 2.10405 A6 2.06859 -0.00166 -0.00002 -0.01998 -0.01933 2.04926 A7 2.03846 0.00300 0.00008 0.00528 0.00635 2.04481 A8 2.07318 -0.00365 -0.00010 -0.01136 -0.00581 2.06737 A9 2.17063 0.00063 0.00002 0.00532 -0.00148 2.16916 A10 2.09396 -0.00258 -0.00019 -0.01758 -0.01656 2.07740 A11 2.19739 0.00075 -0.00004 -0.01847 -0.02568 2.17171 A12 1.99010 0.00185 0.00023 0.03533 0.04142 2.03152 A13 2.10950 0.00127 -0.00005 0.00578 0.00432 2.11382 A14 2.09605 -0.00315 0.00007 -0.03087 -0.03011 2.06594 A15 2.07682 0.00187 -0.00002 0.02472 0.02539 2.10222 A16 2.08908 -0.00041 0.00004 0.00133 0.00152 2.09060 A17 2.08963 -0.00018 -0.00002 -0.01251 -0.01261 2.07703 A18 2.10446 0.00059 -0.00001 0.01118 0.01109 2.11555 A19 2.00649 -0.00127 0.00006 0.01506 0.00969 2.01617 A20 2.07962 0.00453 -0.00008 0.09715 0.09648 2.17609 A21 1.60885 -0.00031 0.00018 -0.02826 -0.03031 1.57854 A22 1.83715 -0.00032 0.00002 -0.00512 -0.00590 1.83126 A23 1.96541 -0.00193 -0.00017 -0.04296 -0.04930 1.91611 A24 2.05205 0.00066 0.00009 0.00152 -0.00171 2.05034 A25 2.15685 0.00174 0.00001 0.03392 0.02594 2.18279 A26 1.63230 -0.00022 0.00009 -0.01490 -0.01125 1.62105 A27 1.43864 -0.00496 0.00008 -0.11172 -0.10852 1.33013 A28 2.00814 0.00037 -0.00010 0.03293 0.02681 2.03495 A29 1.91606 -0.00199 0.00003 -0.07842 -0.08335 1.83272 A30 2.08862 -0.00014 0.00000 0.04140 0.03648 2.12511 A31 2.02085 0.00240 -0.00006 0.02311 0.02095 2.04180 A32 1.66303 -0.00040 -0.00005 -0.04032 -0.03777 1.62527 A33 1.75831 -0.00187 0.00010 -0.02272 -0.01998 1.73833 A34 1.94848 0.00065 0.00001 0.03584 0.03236 1.98084 D1 0.03652 0.00004 0.00001 0.00863 0.00886 0.04538 D2 -3.12688 0.00034 0.00001 0.00305 0.00317 -3.12371 D3 -3.10654 -0.00005 0.00000 0.00836 0.00849 -3.09805 D4 0.01325 0.00025 0.00000 0.00278 0.00280 0.01605 D5 0.01032 -0.00029 0.00001 0.00133 0.00139 0.01171 D6 -3.13486 -0.00002 0.00000 0.00022 0.00012 -3.13475 D7 -3.12982 -0.00020 0.00001 0.00158 0.00173 -3.12809 D8 0.00818 0.00007 0.00000 0.00046 0.00046 0.00864 D9 -0.02752 0.00055 -0.00002 -0.00266 -0.00287 -0.03039 D10 -3.12536 0.00093 0.00000 0.01547 0.01585 -3.10951 D11 3.13567 0.00021 -0.00002 0.00243 0.00220 3.13787 D12 0.03783 0.00059 0.00000 0.02056 0.02093 0.05875 D13 -0.02597 -0.00090 0.00003 -0.01182 -0.01165 -0.03762 D14 -3.10044 -0.00128 0.00004 0.00083 0.00091 -3.09952 D15 3.06916 -0.00142 0.00000 -0.03153 -0.03168 3.03749 D16 -0.00530 -0.00181 0.00002 -0.01888 -0.01911 -0.02441 D17 2.33104 -0.00459 0.00007 -0.17980 -0.17815 2.15289 D18 -2.05820 -0.00662 0.00002 -0.26454 -0.26691 -2.32511 D19 0.35550 -0.00231 -0.00004 -0.11167 -0.10998 0.24552 D20 -0.76324 -0.00422 0.00009 -0.16015 -0.15819 -0.92142 D21 1.13071 -0.00626 0.00004 -0.24488 -0.24695 0.88376 D22 -2.73878 -0.00194 -0.00002 -0.09202 -0.09001 -2.82879 D23 0.07260 0.00075 -0.00003 0.02198 0.02204 0.09464 D24 -3.11263 0.00038 0.00000 0.01277 0.01308 -3.09954 D25 -3.12852 0.00107 -0.00005 0.00903 0.00820 -3.12032 D26 -0.03056 0.00070 -0.00002 -0.00018 -0.00077 -0.03132 D27 0.34324 0.00254 0.00002 0.19901 0.19725 0.54049 D28 2.21097 0.00135 0.00007 0.15198 0.15014 2.36112 D29 -1.33289 0.00949 0.00003 0.35779 0.35960 -0.97329 D30 -2.73469 0.00232 0.00004 0.21265 0.21138 -2.52331 D31 -0.86696 0.00113 0.00010 0.16562 0.16427 -0.70268 D32 1.87237 0.00927 0.00006 0.37143 0.37373 2.24610 D33 -0.06445 -0.00016 0.00000 -0.01682 -0.01707 -0.08152 D34 3.08077 -0.00044 0.00001 -0.01565 -0.01572 3.06505 D35 3.12031 0.00033 -0.00002 -0.00634 -0.00655 3.11376 D36 -0.01766 0.00005 -0.00001 -0.00517 -0.00520 -0.02286 D37 1.02897 -0.00086 0.00014 0.03348 0.03419 1.06316 D38 -0.87057 -0.00134 0.00003 0.03410 0.03875 -0.83182 D39 0.39657 -0.00407 -0.00003 -0.18661 -0.18729 0.20928 D40 -1.73050 -0.00406 -0.00012 -0.16622 -0.16507 -1.89557 D41 2.54857 -0.00442 -0.00001 -0.20048 -0.19761 2.35096 D42 1.21346 0.00162 0.00004 0.11184 0.10973 1.32319 D43 -0.95360 0.00269 0.00005 0.11340 0.11116 -0.84244 D44 -2.92992 0.00246 0.00004 0.09041 0.08970 -2.84022 D45 -0.89917 -0.00299 0.00005 0.01984 0.01933 -0.87984 D46 -3.06623 -0.00192 0.00007 0.02140 0.02076 -3.04547 D47 1.24063 -0.00215 0.00005 -0.00159 -0.00070 1.23993 Item Value Threshold Converged? Maximum Force 0.020114 0.000450 NO RMS Force 0.004034 0.000300 NO Maximum Displacement 0.593555 0.001800 NO RMS Displacement 0.143595 0.001200 NO Predicted change in Energy=-2.046140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735505 -0.578574 0.348567 2 6 0 1.591668 -1.120042 -0.139659 3 6 0 0.457156 -0.302249 -0.525481 4 6 0 0.576027 1.115065 -0.334090 5 6 0 1.790048 1.647561 0.272242 6 6 0 2.845601 0.840509 0.555284 7 1 0 3.590699 -1.208217 0.594563 8 1 0 1.504536 -2.196831 -0.279843 9 1 0 1.852641 2.721565 0.449222 10 1 0 3.777730 1.246427 0.942030 11 8 0 -2.382724 1.098322 -0.280506 12 16 0 -2.359995 -0.194478 0.413614 13 8 0 -1.855684 -0.399744 1.742966 14 6 0 -0.428910 2.028706 -0.604646 15 1 0 -0.614589 2.805248 0.135790 16 1 0 -0.927495 2.138882 -1.556162 17 6 0 -0.682558 -0.931641 -0.976637 18 1 0 -1.194840 -0.606592 -1.863911 19 1 0 -0.757651 -1.997719 -0.800769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356435 0.000000 3 C 2.455848 1.450779 0.000000 4 C 2.828035 2.462729 1.435110 0.000000 5 C 2.419792 2.805110 2.492934 1.457751 0.000000 6 C 1.438281 2.428797 2.859828 2.453025 1.358543 7 H 1.090101 2.131428 3.448821 3.917689 3.391416 8 H 2.128131 1.089366 2.178711 3.440019 3.894312 9 H 3.417675 3.895232 3.469996 2.196398 1.090286 10 H 2.183817 3.398396 3.946922 3.449151 2.135511 11 O 5.422545 4.553764 3.175931 2.959283 4.244905 12 S 5.110370 4.096146 2.971507 3.300634 4.542681 13 O 4.801598 3.993412 3.241077 3.538646 4.432363 14 C 4.209519 3.770087 2.494941 1.384860 2.416190 15 H 4.766409 4.511246 3.352977 2.120158 2.672290 16 H 4.942685 4.355829 2.989764 2.191402 3.312023 17 C 3.682931 2.430664 1.377905 2.487148 3.784938 18 H 4.510372 3.316821 2.147815 2.905240 4.307425 19 H 3.941711 2.593585 2.103843 3.418466 4.574952 6 7 8 9 10 6 C 0.000000 7 H 2.180365 0.000000 8 H 3.423643 2.468607 0.000000 9 H 2.129692 4.299436 4.984309 0.000000 10 H 1.087753 2.486159 4.303070 2.474846 0.000000 11 O 5.300981 6.462790 5.095962 4.594098 6.282335 12 S 5.309378 6.039136 4.407369 5.123560 6.326697 13 O 5.005086 5.624548 4.314204 5.016773 5.923405 14 C 3.671467 5.298398 4.658205 2.606945 4.549724 15 H 4.001136 5.831193 5.448324 2.488466 4.729949 16 H 4.514447 6.020197 5.132463 3.477102 5.401536 17 C 4.234997 4.561347 2.620994 4.669713 5.321600 18 H 4.926638 5.413634 3.510664 5.070932 6.002786 19 H 4.783079 4.634481 2.329914 5.536040 5.842218 11 12 13 14 15 11 O 0.000000 12 S 1.467533 0.000000 13 O 2.572239 1.436538 0.000000 14 C 2.188166 3.115844 3.666651 0.000000 15 H 2.492629 3.481664 3.794114 1.088917 0.000000 16 H 2.197215 3.372928 4.265021 1.079866 1.845171 17 C 2.737867 2.300000 3.009215 2.994389 3.899545 18 H 2.612465 2.591243 3.672746 3.019468 3.997017 19 H 3.535110 2.700723 3.198403 4.044580 4.895518 16 17 18 19 16 H 0.000000 17 C 3.134319 0.000000 18 H 2.775574 1.074870 0.000000 19 H 4.208436 1.083093 1.804616 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 2.820068 -0.971451 0.205484 2 6 0 1.664459 -1.402546 -0.359000 3 6 0 0.572171 -0.497229 -0.662424 4 6 0 0.745608 0.881702 -0.304641 5 6 0 1.968698 1.287116 0.377069 6 6 0 2.984519 0.407830 0.578568 7 1 0 3.643749 -1.661746 0.388136 8 1 0 1.535768 -2.450920 -0.625590 9 1 0 2.072058 2.329499 0.679523 10 1 0 3.924998 0.725372 1.023397 11 8 0 -2.211806 0.986447 -0.295390 12 16 0 -2.255609 -0.378156 0.242748 13 8 0 -1.785709 -0.758381 1.545922 14 6 0 -0.215499 1.863115 -0.480535 15 1 0 -0.383184 2.555433 0.343065 16 1 0 -0.690825 2.104742 -1.419573 17 6 0 -0.583647 -1.020063 -1.200339 18 1 0 -1.065039 -0.572117 -2.050605 19 1 0 -0.705921 -2.095130 -1.151659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8822570 0.7098083 0.6236812 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 338.2328882159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998833 -0.047417 -0.009153 0.000438 Ang= -5.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.207257644669E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0006 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 0.002372400 -0.001806056 0.000918897 2 6 0.002748563 -0.003850813 0.006012371 3 6 0.007977642 0.002907829 -0.005520903 4 6 0.000517244 0.008948015 0.001108181 5 6 -0.001241817 -0.003917666 0.006232230 6 6 -0.000061596 0.002907241 0.000720595 7 1 0.000897663 0.000631597 0.000277999 8 1 -0.000370923 -0.000608219 -0.000311745 9 1 -0.001474829 -0.000173128 -0.000435145 10 1 0.000448319 -0.000949891 0.000061398 11 8 0.011983267 0.006166145 0.006631375 12 16 0.012762499 -0.001135649 -0.010109588 13 8 -0.002530839 -0.000544021 -0.001401921 14 6 -0.008800172 -0.002638070 -0.000358556 15 1 0.001562514 0.006800091 -0.006310812 16 1 -0.007475088 -0.007201344 0.002078971 17 6 -0.010167961 -0.007307903 0.003414816 18 1 -0.006911999 0.004887481 0.001584332 19 1 -0.002234889 -0.003115637 -0.004592496 ------------------------------------------------------------------- Cartesian Forces: Max 0.012762499 RMS 0.004932273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014602816 RMS 0.003509357 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.98D-02 DEPred=-2.05D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-01 DXNew= 2.5660D+00 2.7192D+00 Trust test= 9.65D-01 RLast= 9.06D-01 DXMaxT set to 2.57D+00 ITU= 1 0 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.01004 0.01524 0.01563 0.01658 Eigenvalues --- 0.02045 0.02068 0.02085 0.02125 0.02128 Eigenvalues --- 0.02145 0.04179 0.05034 0.05472 0.05694 Eigenvalues --- 0.08210 0.09160 0.09765 0.10348 0.12375 Eigenvalues --- 0.13955 0.15620 0.15993 0.16015 0.16028 Eigenvalues --- 0.19926 0.20604 0.21984 0.22328 0.23694 Eigenvalues --- 0.24386 0.30597 0.31767 0.32435 0.32517 Eigenvalues --- 0.32735 0.34777 0.34872 0.34975 0.35013 Eigenvalues --- 0.36192 0.38859 0.41752 0.43521 0.44729 Eigenvalues --- 0.45053 0.45873 0.59875 0.898921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.20418811D-02 EMin= 6.34385831D-04 Quartic linear search produced a step of 0.70687. Iteration 1 RMS(Cart)= 0.12982867 RMS(Int)= 0.04649999 Iteration 2 RMS(Cart)= 0.06778002 RMS(Int)= 0.00688993 Iteration 3 RMS(Cart)= 0.00341838 RMS(Int)= 0.00609250 Iteration 4 RMS(Cart)= 0.00002830 RMS(Int)= 0.00609244 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00609244 Iteration 1 RMS(Cart)= 0.00037466 RMS(Int)= 0.00008086 Iteration 2 RMS(Cart)= 0.00003446 RMS(Int)= 0.00008499 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00008613 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00008629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56329 0.00300 -0.02668 0.00205 -0.02318 2.54011 R2 2.71796 0.00213 0.03456 -0.00242 0.03481 2.75277 R3 2.05999 0.00040 0.00052 -0.00126 -0.00074 2.05925 R4 2.74158 0.00763 0.01236 0.02178 0.03301 2.77458 R5 2.05860 0.00067 0.00384 -0.00418 -0.00033 2.05827 R6 2.71196 0.00829 0.01084 0.03523 0.03909 2.75106 R7 2.60386 0.01379 -0.07740 0.05227 -0.02598 2.57789 R8 2.75475 -0.00020 0.02838 0.01647 0.04349 2.79824 R9 2.61701 0.00405 -0.05375 0.00598 -0.05133 2.56567 R10 2.56727 0.00117 -0.02545 -0.00109 -0.02525 2.54202 R11 2.06034 -0.00033 -0.00019 0.00018 -0.00002 2.06033 R12 2.05556 0.00005 -0.00063 0.00003 -0.00060 2.05496 R13 2.77323 -0.00312 0.01055 -0.07490 -0.06090 2.71233 R14 4.13503 -0.01460 0.00000 0.00000 0.00000 4.13503 R15 2.71466 -0.00211 -0.01365 -0.01025 -0.02390 2.69076 R16 4.34637 -0.01047 0.00000 0.00000 0.00000 4.34637 R17 2.05775 0.00029 0.00966 -0.01019 -0.00052 2.05723 R18 2.04065 0.00088 -0.00124 -0.00175 -0.00299 2.03766 R19 2.03121 0.00346 -0.00843 0.01264 0.00421 2.03542 R20 2.04675 0.00248 0.00481 0.00238 0.00719 2.05394 A1 2.10614 -0.00053 0.00119 0.00725 0.00878 2.11492 A2 2.10855 0.00135 0.00704 0.00396 0.01083 2.11937 A3 2.06850 -0.00082 -0.00823 -0.01122 -0.01963 2.04887 A4 2.12956 -0.00067 0.00081 -0.00134 -0.00388 2.12568 A5 2.10405 0.00074 0.01278 -0.00361 0.01086 2.11491 A6 2.04926 -0.00006 -0.01367 0.00475 -0.00733 2.04193 A7 2.04481 -0.00037 0.00449 -0.00948 -0.00265 2.04216 A8 2.06737 0.00387 -0.00411 0.03443 0.04436 2.11173 A9 2.16916 -0.00356 -0.00104 -0.02686 -0.04568 2.12348 A10 2.07740 -0.00214 -0.01171 -0.00154 -0.01004 2.06736 A11 2.17171 0.00009 -0.01816 -0.02662 -0.06457 2.10714 A12 2.03152 0.00202 0.02928 0.02630 0.07121 2.10273 A13 2.11382 0.00253 0.00305 -0.00250 -0.00317 2.11065 A14 2.06594 -0.00282 -0.02129 -0.00144 -0.02099 2.04495 A15 2.10222 0.00029 0.01795 0.00354 0.02334 2.12556 A16 2.09060 0.00116 0.00107 0.00565 0.00688 2.09748 A17 2.07703 -0.00166 -0.00891 -0.00945 -0.01846 2.05856 A18 2.11555 0.00050 0.00784 0.00377 0.01152 2.12707 A19 2.01617 0.00376 0.00685 0.04025 0.03086 2.04703 A20 2.17609 0.00122 0.06820 0.01720 0.08481 2.26090 A21 1.57854 0.00207 -0.02143 -0.00054 -0.02921 1.54933 A22 1.83126 0.00216 -0.00417 0.01968 0.01300 1.84426 A23 1.91611 -0.00185 -0.03485 -0.03371 -0.08715 1.82896 A24 2.05034 0.00222 -0.00121 0.00115 -0.00250 2.04784 A25 2.18279 0.00061 0.01834 0.01787 0.02223 2.20503 A26 1.62105 0.00167 -0.00795 0.05013 0.05531 1.67636 A27 1.33013 -0.00263 -0.07671 -0.02179 -0.09357 1.23656 A28 2.03495 -0.00242 0.01895 -0.01813 -0.00507 2.02988 A29 1.83272 -0.00423 -0.05891 -0.04925 -0.11992 1.71279 A30 2.12511 0.00076 0.02579 0.03121 0.04342 2.16853 A31 2.04180 0.00357 0.01481 0.01829 0.02883 2.07063 A32 1.62527 -0.00201 -0.02670 -0.03696 -0.05800 1.56727 A33 1.73833 0.00129 -0.01412 0.01092 0.00638 1.74472 A34 1.98084 -0.00169 0.02287 -0.00803 0.00759 1.98843 D1 0.04538 0.00014 0.00626 0.01448 0.02232 0.06770 D2 -3.12371 0.00026 0.00224 0.00573 0.00963 -3.11408 D3 -3.09805 0.00000 0.00600 0.01048 0.01694 -3.08111 D4 0.01605 0.00012 0.00198 0.00173 0.00424 0.02029 D5 0.01171 -0.00017 0.00098 0.00097 0.00188 0.01359 D6 -3.13475 -0.00021 0.00008 -0.00505 -0.00588 -3.14062 D7 -3.12809 -0.00003 0.00122 0.00486 0.00702 -3.12106 D8 0.00864 -0.00007 0.00032 -0.00115 -0.00073 0.00791 D9 -0.03039 -0.00010 -0.00203 -0.01110 -0.01414 -0.04453 D10 -3.10951 0.00093 0.01121 0.02213 0.03724 -3.07227 D11 3.13787 -0.00023 0.00156 -0.00249 -0.00222 3.13565 D12 0.05875 0.00080 0.01479 0.03074 0.04916 0.10791 D13 -0.03762 0.00009 -0.00823 -0.00596 -0.01463 -0.05225 D14 -3.09952 0.00046 0.00065 0.02166 0.02223 -3.07729 D15 3.03749 -0.00071 -0.02239 -0.03888 -0.06283 2.97466 D16 -0.02441 -0.00033 -0.01351 -0.01125 -0.02597 -0.05038 D17 2.15289 -0.00159 -0.12593 -0.11516 -0.23544 1.91745 D18 -2.32511 -0.00674 -0.18867 -0.18264 -0.37668 -2.70179 D19 0.24552 -0.00214 -0.07774 -0.10568 -0.17978 0.06574 D20 -0.92142 -0.00064 -0.11182 -0.08027 -0.18351 -1.10493 D21 0.88376 -0.00578 -0.17456 -0.14775 -0.32475 0.55901 D22 -2.82879 -0.00118 -0.06363 -0.07079 -0.12785 -2.95664 D23 0.09464 0.00004 0.01558 0.02089 0.03812 0.13277 D24 -3.09954 0.00020 0.00925 0.01233 0.02347 -3.07607 D25 -3.12032 -0.00037 0.00579 -0.00684 -0.00475 -3.12507 D26 -0.03132 -0.00022 -0.00054 -0.01540 -0.01941 -0.05073 D27 0.54049 0.00284 0.13943 0.13019 0.25803 0.79852 D28 2.36112 0.00486 0.10613 0.17148 0.27034 2.63146 D29 -0.97329 0.00723 0.25419 0.17499 0.42997 -0.54332 D30 -2.52331 0.00338 0.14942 0.15824 0.29916 -2.22415 D31 -0.70268 0.00539 0.11612 0.19953 0.31147 -0.39121 D32 2.24610 0.00776 0.26418 0.20304 0.47110 2.71719 D33 -0.08152 -0.00015 -0.01207 -0.01874 -0.03240 -0.11392 D34 3.06505 -0.00010 -0.01111 -0.01255 -0.02424 3.04080 D35 3.11376 -0.00022 -0.00463 -0.00986 -0.01569 3.09807 D36 -0.02286 -0.00017 -0.00367 -0.00366 -0.00754 -0.03040 D37 1.06316 0.00160 0.02417 0.07345 0.09950 1.16265 D38 -0.83182 -0.00289 0.02739 0.04531 0.08466 -0.74715 D39 0.20928 -0.00432 -0.13239 -0.15453 -0.29097 -0.08169 D40 -1.89557 -0.00700 -0.11669 -0.16909 -0.28690 -2.18248 D41 2.35096 -0.00427 -0.13969 -0.13934 -0.27099 2.07996 D42 1.32319 0.00034 0.07757 0.03832 0.11271 1.43590 D43 -0.84244 0.00129 0.07858 0.03060 0.10349 -0.73895 D44 -2.84022 0.00326 0.06341 0.04511 0.10671 -2.73351 D45 -0.87984 -0.00209 0.01366 0.01633 0.03035 -0.84949 D46 -3.04547 -0.00113 0.01467 0.00861 0.02112 -3.02435 D47 1.23993 0.00084 -0.00050 0.02311 0.02434 1.26428 Item Value Threshold Converged? Maximum Force 0.014356 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.777748 0.001800 NO RMS Displacement 0.192019 0.001200 NO Predicted change in Energy=-2.253083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.649113 -0.596514 0.437551 2 6 0 1.546668 -1.124454 -0.121630 3 6 0 0.451614 -0.281633 -0.617874 4 6 0 0.584642 1.155410 -0.426685 5 6 0 1.766809 1.663091 0.306395 6 6 0 2.771772 0.838907 0.653198 7 1 0 3.482311 -1.223902 0.753186 8 1 0 1.444283 -2.200000 -0.259667 9 1 0 1.814078 2.736339 0.492435 10 1 0 3.686988 1.209437 1.108835 11 8 0 -2.238790 1.068597 -0.015520 12 16 0 -2.109506 -0.222937 0.597115 13 8 0 -1.444117 -0.592952 1.800366 14 6 0 -0.415561 1.999028 -0.788957 15 1 0 -0.514000 2.927303 -0.228823 16 1 0 -1.110696 1.854659 -1.600522 17 6 0 -0.694093 -0.835709 -1.109084 18 1 0 -1.345549 -0.352645 -1.817879 19 1 0 -0.808801 -1.915826 -1.069865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344169 0.000000 3 C 2.458063 1.468247 0.000000 4 C 2.842214 2.493258 1.455797 0.000000 5 C 2.429295 2.828794 2.523085 1.480764 0.000000 6 C 1.456702 2.440497 2.873042 2.459646 1.345178 7 H 1.089707 2.126478 3.457283 3.930612 3.387817 8 H 2.123416 1.089190 2.189483 3.467802 3.917642 9 H 3.436306 3.918457 3.492456 2.203549 1.090278 10 H 2.188439 3.397361 3.958846 3.461978 2.129977 11 O 5.183576 4.376120 3.069891 2.854534 4.062250 12 S 4.775926 3.833658 2.835310 3.194753 4.320583 13 O 4.314140 3.594629 3.088463 3.483158 4.199014 14 C 4.199212 3.748574 2.445951 1.357696 2.464830 15 H 4.781905 4.546931 3.373580 2.094222 2.662100 16 H 4.929316 4.257208 2.823146 2.177387 3.457320 17 C 3.691385 2.465654 1.364160 2.462801 3.782012 18 H 4.593883 3.440620 2.162140 2.816965 4.273464 19 H 3.996255 2.659634 2.112706 3.433345 4.619145 6 7 8 9 10 6 C 0.000000 7 H 2.184043 0.000000 8 H 3.439550 2.476328 0.000000 9 H 2.131495 4.305172 5.006979 0.000000 10 H 1.087437 2.467695 4.304275 2.493827 0.000000 11 O 5.060206 6.211076 4.930351 4.411929 6.033147 12 S 4.995752 5.682844 4.155992 4.915565 5.992737 13 O 4.597819 5.075863 3.894765 4.838460 5.482250 14 C 3.685755 5.287617 4.622878 2.675235 4.588680 15 H 3.991949 5.845284 5.488630 2.444714 4.731669 16 H 4.602670 6.009426 4.976552 3.702989 5.547495 17 C 4.233462 4.589237 2.674967 4.649227 5.319367 18 H 4.947560 5.538745 3.691057 4.986242 6.027619 19 H 4.835080 4.713376 2.411132 5.564432 5.892887 11 12 13 14 15 11 O 0.000000 12 S 1.435303 0.000000 13 O 2.586444 1.423891 0.000000 14 C 2.188166 3.118938 3.805375 0.000000 15 H 2.544639 3.626545 4.168323 1.088640 0.000000 16 H 2.098267 3.184908 4.203333 1.078282 1.840699 17 C 2.684838 2.300000 3.014360 2.866321 3.868793 18 H 2.462987 2.536267 3.627555 2.730187 3.738266 19 H 3.473225 2.708603 3.223639 3.944569 4.924445 16 17 18 19 16 H 0.000000 17 C 2.766433 0.000000 18 H 2.230379 1.077096 0.000000 19 H 3.819594 1.086899 1.814155 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 2.643497 -1.034525 0.132219 2 6 0 1.525290 -1.353093 -0.542257 3 6 0 0.490149 -0.355037 -0.839100 4 6 0 0.699618 0.988997 -0.320408 5 6 0 1.892558 1.243150 0.519211 6 6 0 2.842003 0.302926 0.674252 7 1 0 3.433210 -1.766183 0.301015 8 1 0 1.365592 -2.360020 -0.925570 9 1 0 1.996089 2.240093 0.948270 10 1 0 3.766680 0.503552 1.210200 11 8 0 -2.132350 0.978385 0.037662 12 16 0 -2.088927 -0.424751 0.336691 13 8 0 -1.471167 -1.100483 1.427207 14 6 0 -0.243654 1.951370 -0.485979 15 1 0 -0.301684 2.730160 0.272477 16 1 0 -0.928356 2.039155 -1.314333 17 6 0 -0.674158 -0.712042 -1.453810 18 1 0 -1.282191 -0.041013 -2.037034 19 1 0 -0.850191 -1.763430 -1.665807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7601953 0.7811977 0.6847962 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 341.5314880435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997693 -0.065808 -0.016550 -0.001849 Ang= -7.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.445373119800E-02 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0001 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 0.008303482 0.006645639 0.004421366 2 6 -0.009256535 -0.002482229 -0.005486295 3 6 0.012540301 0.000820568 0.000532319 4 6 0.011008335 0.000764374 0.007215306 5 6 -0.013787793 -0.000740126 -0.008443328 6 6 0.003715677 -0.006841639 0.002087036 7 1 0.000542775 0.000113153 0.000843048 8 1 -0.000832110 -0.000383869 -0.000124076 9 1 -0.001099310 -0.000736836 -0.000454570 10 1 0.000166834 -0.000721640 0.001029691 11 8 -0.003115991 0.014473565 0.004021409 12 16 -0.000508081 -0.009687791 0.000253063 13 8 -0.001024824 -0.001165597 0.004426495 14 6 -0.000898824 0.010311068 0.005349779 15 1 -0.001494392 0.005381598 -0.008508346 16 1 -0.002009433 -0.001322990 -0.000356134 17 6 0.001379597 -0.016010340 -0.000672439 18 1 -0.002193352 0.001987107 -0.001154659 19 1 -0.001436355 -0.000404013 -0.004979665 ------------------------------------------------------------------- Cartesian Forces: Max 0.016010340 RMS 0.005637584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014077616 RMS 0.003586314 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.63D-02 DEPred=-2.25D-02 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 4.3155D+00 3.6827D+00 Trust test= 7.22D-01 RLast= 1.23D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.01248 0.01443 0.01611 0.01769 Eigenvalues --- 0.02061 0.02073 0.02109 0.02124 0.02130 Eigenvalues --- 0.02158 0.04433 0.04668 0.05312 0.05829 Eigenvalues --- 0.07701 0.09120 0.09669 0.10150 0.12033 Eigenvalues --- 0.13507 0.15603 0.15987 0.16014 0.16021 Eigenvalues --- 0.19665 0.20489 0.21964 0.22262 0.23547 Eigenvalues --- 0.24189 0.30828 0.31147 0.32423 0.32516 Eigenvalues --- 0.32673 0.34445 0.34818 0.34925 0.35008 Eigenvalues --- 0.35340 0.38514 0.38832 0.43142 0.44695 Eigenvalues --- 0.45851 0.47141 0.53168 0.898711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.91811143D-03 EMin= 7.44482553D-03 Quartic linear search produced a step of 0.17766. Iteration 1 RMS(Cart)= 0.07064640 RMS(Int)= 0.00523359 Iteration 2 RMS(Cart)= 0.00573505 RMS(Int)= 0.00158173 Iteration 3 RMS(Cart)= 0.00005470 RMS(Int)= 0.00158103 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00158103 Iteration 1 RMS(Cart)= 0.00014859 RMS(Int)= 0.00004452 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00004712 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00004786 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00004797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54011 0.00892 -0.00412 0.01537 0.01161 2.55172 R2 2.75277 -0.00387 0.00618 0.00445 0.01123 2.76399 R3 2.05925 0.00059 -0.00013 0.00228 0.00215 2.06140 R4 2.77458 -0.00274 0.00586 -0.00028 0.00538 2.77996 R5 2.05827 0.00047 -0.00006 0.00289 0.00283 2.06110 R6 2.75106 0.00835 0.00694 0.03130 0.03701 2.78807 R7 2.57789 0.00940 -0.00461 0.02041 0.01644 2.59433 R8 2.79824 -0.01172 0.00773 -0.02012 -0.01274 2.78550 R9 2.56567 0.01216 -0.00912 0.02746 0.01708 2.58275 R10 2.54202 0.00759 -0.00449 0.00999 0.00575 2.54777 R11 2.06033 -0.00085 0.00000 -0.00273 -0.00273 2.05760 R12 2.05496 0.00033 -0.00011 0.00091 0.00080 2.05576 R13 2.71233 0.01408 -0.01082 0.04882 0.03866 2.75099 R14 4.13503 0.00258 0.00000 0.00000 0.00000 4.13503 R15 2.69076 0.00356 -0.00425 -0.00200 -0.00625 2.68452 R16 4.34637 0.00744 0.00000 0.00000 0.00000 4.34637 R17 2.05723 0.00035 -0.00009 0.00690 0.00681 2.06404 R18 2.03766 0.00174 -0.00053 0.00711 0.00658 2.04424 R19 2.03542 0.00298 0.00075 0.01334 0.01409 2.04950 R20 2.05394 0.00037 0.00128 0.00771 0.00899 2.06293 A1 2.11492 -0.00198 0.00156 -0.00620 -0.00471 2.11022 A2 2.11937 0.00163 0.00192 0.01109 0.01304 2.13241 A3 2.04887 0.00035 -0.00349 -0.00492 -0.00838 2.04048 A4 2.12568 -0.00115 -0.00069 -0.00163 -0.00340 2.12228 A5 2.11491 0.00135 0.00193 0.01055 0.01266 2.12758 A6 2.04193 -0.00017 -0.00130 -0.00748 -0.00860 2.03333 A7 2.04216 0.00186 -0.00047 0.01040 0.01008 2.05224 A8 2.11173 -0.00182 0.00788 -0.01007 0.00068 2.11242 A9 2.12348 -0.00009 -0.00812 0.00130 -0.01013 2.11335 A10 2.06736 -0.00198 -0.00178 -0.01423 -0.01545 2.05191 A11 2.10714 0.00594 -0.01147 0.01569 -0.00110 2.10604 A12 2.10273 -0.00394 0.01265 0.00380 0.02018 2.12291 A13 2.11065 0.00297 -0.00056 0.01652 0.01451 2.12516 A14 2.04495 -0.00257 -0.00373 -0.02324 -0.02679 2.01816 A15 2.12556 -0.00032 0.00415 0.00980 0.01415 2.13971 A16 2.09748 0.00045 0.00122 0.00358 0.00461 2.10209 A17 2.05856 -0.00103 -0.00328 -0.01115 -0.01435 2.04422 A18 2.12707 0.00058 0.00205 0.00763 0.00977 2.13683 A19 2.04703 0.00025 0.00548 0.01685 0.01704 2.06407 A20 2.26090 -0.00103 0.01507 0.03036 0.04447 2.30537 A21 1.54933 0.00434 -0.00519 0.03674 0.02851 1.57784 A22 1.84426 0.00120 0.00231 0.01710 0.01643 1.86069 A23 1.82896 -0.00455 -0.01548 -0.03639 -0.05726 1.77170 A24 2.04784 0.00600 -0.00044 0.06414 0.06532 2.11316 A25 2.20503 -0.00233 0.00395 -0.02553 -0.02502 2.18001 A26 1.67636 0.00317 0.00983 0.05687 0.07043 1.74679 A27 1.23656 0.00150 -0.01662 -0.00653 -0.02323 1.21333 A28 2.02988 -0.00372 -0.00090 -0.03957 -0.04048 1.98941 A29 1.71279 -0.00397 -0.02131 -0.01275 -0.03666 1.67613 A30 2.16853 -0.00249 0.00771 -0.02228 -0.01731 2.15121 A31 2.07063 0.00416 0.00512 0.04627 0.05129 2.12192 A32 1.56727 0.00046 -0.01030 -0.01405 -0.02408 1.54319 A33 1.74472 0.00346 0.00113 0.02828 0.03149 1.77620 A34 1.98843 -0.00165 0.00135 -0.02542 -0.02477 1.96367 D1 0.06770 -0.00086 0.00397 -0.03992 -0.03540 0.03230 D2 -3.11408 0.00018 0.00171 0.00358 0.00606 -3.10801 D3 -3.08111 -0.00114 0.00301 -0.04495 -0.04176 -3.12287 D4 0.02029 -0.00010 0.00075 -0.00144 -0.00030 0.02000 D5 0.01359 -0.00041 0.00033 -0.01314 -0.01262 0.00097 D6 -3.14062 -0.00044 -0.00104 -0.00807 -0.00924 3.13332 D7 -3.12106 -0.00015 0.00125 -0.00838 -0.00667 -3.12773 D8 0.00791 -0.00017 -0.00013 -0.00330 -0.00329 0.00462 D9 -0.04453 0.00061 -0.00251 0.03846 0.03578 -0.00876 D10 -3.07227 0.00105 0.00662 0.02251 0.03002 -3.04225 D11 3.13565 -0.00043 -0.00039 -0.00371 -0.00402 3.13163 D12 0.10791 0.00002 0.00873 -0.01966 -0.00978 0.09813 D13 -0.05225 0.00039 -0.00260 0.01117 0.00798 -0.04428 D14 -3.07729 0.00050 0.00395 -0.04040 -0.03646 -3.11376 D15 2.97466 -0.00017 -0.01116 0.02644 0.01450 2.98916 D16 -0.05038 -0.00007 -0.00461 -0.02513 -0.02994 -0.08032 D17 1.91745 0.00119 -0.04183 0.02129 -0.02004 1.89741 D18 -2.70179 -0.00153 -0.06692 -0.00947 -0.07704 -2.77883 D19 0.06574 -0.00174 -0.03194 -0.01848 -0.04983 0.01591 D20 -1.10493 0.00154 -0.03260 0.00404 -0.02736 -1.13229 D21 0.55901 -0.00119 -0.05769 -0.02672 -0.08436 0.47465 D22 -2.95664 -0.00139 -0.02271 -0.03573 -0.05715 -3.01379 D23 0.13277 -0.00131 0.00677 -0.06159 -0.05411 0.07866 D24 -3.07607 -0.00013 0.00417 -0.01022 -0.00585 -3.08193 D25 -3.12507 -0.00073 -0.00084 -0.00932 -0.01071 -3.13579 D26 -0.05073 0.00044 -0.00345 0.04204 0.03754 -0.01319 D27 0.79852 0.00046 0.04584 0.05678 0.10018 0.89870 D28 2.63146 0.00398 0.04803 0.12933 0.17576 2.80722 D29 -0.54332 0.00197 0.07639 0.09271 0.16891 -0.37440 D30 -2.22415 0.00042 0.05315 0.00534 0.05635 -2.16781 D31 -0.39121 0.00394 0.05533 0.07790 0.13193 -0.25928 D32 2.71719 0.00193 0.08369 0.04127 0.12508 2.84228 D33 -0.11392 0.00107 -0.00576 0.06195 0.05617 -0.05775 D34 3.04080 0.00111 -0.00431 0.05682 0.05278 3.09358 D35 3.09807 -0.00008 -0.00279 0.00944 0.00611 3.10417 D36 -0.03040 -0.00005 -0.00134 0.00431 0.00272 -0.02768 D37 1.16265 0.00470 0.01768 0.12704 0.14681 1.30947 D38 -0.74715 -0.00038 0.01504 0.06437 0.08351 -0.66364 D39 -0.08169 -0.00061 -0.05169 -0.10103 -0.15315 -0.23484 D40 -2.18248 -0.00694 -0.05097 -0.18056 -0.23117 -2.41364 D41 2.07996 -0.00186 -0.04814 -0.11993 -0.16487 1.91509 D42 1.43590 -0.00270 0.02002 -0.05094 -0.03087 1.40503 D43 -0.73895 0.00012 0.01838 -0.02473 -0.00764 -0.74659 D44 -2.73351 0.00145 0.01896 0.00171 0.02042 -2.71310 D45 -0.84949 -0.00340 0.00539 -0.09978 -0.09388 -0.94337 D46 -3.02435 -0.00058 0.00375 -0.07357 -0.07065 -3.09500 D47 1.26428 0.00075 0.00432 -0.04713 -0.04259 1.22169 Item Value Threshold Converged? Maximum Force 0.014029 0.000450 NO RMS Force 0.003531 0.000300 NO Maximum Displacement 0.381779 0.001800 NO RMS Displacement 0.072055 0.001200 NO Predicted change in Energy=-5.885822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642690 -0.603597 0.462747 2 6 0 1.552667 -1.130205 -0.135485 3 6 0 0.456025 -0.280581 -0.625002 4 6 0 0.581209 1.176448 -0.429673 5 6 0 1.768458 1.668379 0.292260 6 6 0 2.755855 0.837868 0.683411 7 1 0 3.469002 -1.223190 0.813823 8 1 0 1.437463 -2.205067 -0.280391 9 1 0 1.800584 2.742223 0.469411 10 1 0 3.656751 1.194730 1.177860 11 8 0 -2.167278 1.108924 0.109670 12 16 0 -2.038627 -0.238588 0.645302 13 8 0 -1.411330 -0.741902 1.816300 14 6 0 -0.415054 2.021711 -0.830862 15 1 0 -0.489558 3.035333 -0.430851 16 1 0 -1.164394 1.786345 -1.574706 17 6 0 -0.697008 -0.832110 -1.126079 18 1 0 -1.376347 -0.297364 -1.780903 19 1 0 -0.843943 -1.913157 -1.164256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350313 0.000000 3 C 2.463542 1.471092 0.000000 4 C 2.866126 2.520104 1.475384 0.000000 5 C 2.440332 2.839296 2.522358 1.474023 0.000000 6 C 1.462642 2.447767 2.872645 2.466309 1.348221 7 H 1.090845 2.140601 3.469403 3.955236 3.394856 8 H 2.137646 1.090687 2.187607 3.491432 3.929512 9 H 3.450174 3.927220 3.484669 2.178733 1.088832 10 H 2.184878 3.399613 3.958725 3.470368 2.138757 11 O 5.117928 4.348769 3.058135 2.801719 3.979491 12 S 4.699072 3.781798 2.799772 3.165665 4.272593 13 O 4.276249 3.570086 3.108020 3.562958 4.271206 14 C 4.232666 3.780217 2.470162 1.366734 2.480720 15 H 4.883780 4.648616 3.453564 2.145227 2.736803 16 H 4.935273 4.237929 2.792826 2.174903 3.478663 17 C 3.705424 2.476121 1.372862 2.480549 3.787169 18 H 4.613068 3.461234 2.166559 2.798208 4.248758 19 H 4.064320 2.723073 2.155463 3.480852 4.666206 6 7 8 9 10 6 C 0.000000 7 H 2.184845 0.000000 8 H 3.453481 2.507696 0.000000 9 H 2.141240 4.315871 5.016945 0.000000 10 H 1.087862 2.452368 4.313973 2.518331 0.000000 11 O 4.963859 6.140215 4.912112 4.305927 5.921800 12 S 4.913987 5.597483 4.099651 4.863713 5.897063 13 O 4.598320 5.005421 3.827869 4.926421 5.462929 14 C 3.707988 5.321678 4.647632 2.668126 4.615025 15 H 4.074696 5.945959 5.585503 2.478132 4.813279 16 H 4.622451 6.019197 4.937234 3.726018 5.583016 17 C 4.240914 4.612137 2.675101 4.643211 5.326484 18 H 4.943348 5.573792 3.715964 4.939220 6.026002 19 H 4.892910 4.794825 2.463989 5.597764 5.949851 11 12 13 14 15 11 O 0.000000 12 S 1.455762 0.000000 13 O 2.628612 1.420585 0.000000 14 C 2.188166 3.150238 3.954439 0.000000 15 H 2.611122 3.778396 4.490752 1.092241 0.000000 16 H 2.074078 3.129389 4.236973 1.081763 1.823123 17 C 2.730638 2.300000 3.029190 2.882871 3.934907 18 H 2.485454 2.515658 3.624735 2.684170 3.703499 19 H 3.536535 2.739699 3.252304 3.972189 5.015080 16 17 18 19 16 H 0.000000 17 C 2.697411 0.000000 18 H 2.104587 1.084550 0.000000 19 H 3.735971 1.091655 1.809556 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 2.603160 -1.071073 0.121821 2 6 0 1.499444 -1.340995 -0.607767 3 6 0 0.477890 -0.315048 -0.868476 4 6 0 0.694212 1.026175 -0.293079 5 6 0 1.888723 1.223122 0.547812 6 6 0 2.805668 0.249388 0.717384 7 1 0 3.374826 -1.819632 0.306576 8 1 0 1.317094 -2.328550 -1.033305 9 1 0 1.987151 2.207263 1.003153 10 1 0 3.712633 0.397073 1.299661 11 8 0 -2.068059 1.019388 0.175368 12 16 0 -2.046622 -0.427224 0.336920 13 8 0 -1.491123 -1.265105 1.340633 14 6 0 -0.230274 2.017387 -0.468536 15 1 0 -0.249143 2.892732 0.184461 16 1 0 -0.970212 2.041157 -1.257294 17 6 0 -0.693352 -0.629915 -1.511749 18 1 0 -1.314687 0.106218 -2.010046 19 1 0 -0.911078 -1.649185 -1.836396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6919410 0.7984955 0.6902701 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 340.9115620158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.024124 -0.001025 0.003405 Ang= -2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.882579093968E-03 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.001127553 0.007800286 0.001683656 2 6 -0.006859499 0.003212850 -0.001696086 3 6 0.003821813 0.004003440 -0.000875166 4 6 0.001343634 -0.004522917 -0.001548695 5 6 -0.011692882 -0.001334435 -0.004576844 6 6 0.000674774 -0.008513340 -0.000578643 7 1 -0.000865655 -0.000024294 -0.000530130 8 1 0.000675702 0.000920151 -0.000130499 9 1 0.001660040 0.000304434 0.000338404 10 1 -0.000556087 0.000363384 0.000189207 11 8 0.000251136 -0.004975227 0.012808753 12 16 -0.006329911 0.006826284 -0.008119152 13 8 0.000511889 0.000341563 0.004418453 14 6 0.006876559 0.002192227 0.006389815 15 1 0.001056483 -0.002549187 -0.004864435 16 1 -0.000170796 -0.000326532 -0.001371326 17 6 0.005718857 -0.008006578 0.001049654 18 1 0.000466949 0.000240189 -0.000674009 19 1 0.002289439 0.004047702 -0.001912956 ------------------------------------------------------------------- Cartesian Forces: Max 0.012808753 RMS 0.004253552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009401073 RMS 0.002520716 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -5.34D-03 DEPred=-5.89D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 5.0454D+00 1.7133D+00 Trust test= 9.07D-01 RLast= 5.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00642 0.01246 0.01579 0.01614 0.01903 Eigenvalues --- 0.02052 0.02073 0.02118 0.02122 0.02132 Eigenvalues --- 0.02161 0.04099 0.04514 0.05232 0.05812 Eigenvalues --- 0.07387 0.09165 0.09570 0.09998 0.12124 Eigenvalues --- 0.13523 0.15714 0.15995 0.16011 0.16032 Eigenvalues --- 0.19069 0.20215 0.21997 0.22328 0.23158 Eigenvalues --- 0.23862 0.29970 0.32206 0.32502 0.32590 Eigenvalues --- 0.33761 0.34585 0.34879 0.34984 0.35011 Eigenvalues --- 0.36070 0.38765 0.41554 0.43230 0.44316 Eigenvalues --- 0.45483 0.47636 0.56049 0.896991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.58312136D-03 EMin= 6.41524782D-03 Quartic linear search produced a step of 0.24662. Iteration 1 RMS(Cart)= 0.05758679 RMS(Int)= 0.00347293 Iteration 2 RMS(Cart)= 0.00369291 RMS(Int)= 0.00104539 Iteration 3 RMS(Cart)= 0.00001743 RMS(Int)= 0.00104532 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104532 Iteration 1 RMS(Cart)= 0.00010198 RMS(Int)= 0.00003236 Iteration 2 RMS(Cart)= 0.00001481 RMS(Int)= 0.00003429 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00003486 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55172 -0.00056 0.00286 -0.00062 0.00235 2.55408 R2 2.76399 -0.00840 0.00277 -0.02111 -0.01815 2.74584 R3 2.06140 -0.00081 0.00053 -0.00246 -0.00193 2.05947 R4 2.77996 -0.00764 0.00133 -0.02047 -0.01922 2.76074 R5 2.06110 -0.00096 0.00070 -0.00464 -0.00394 2.05716 R6 2.78807 -0.00682 0.00913 -0.01175 -0.00263 2.78544 R7 2.59433 -0.00466 0.00406 -0.01537 -0.01073 2.58360 R8 2.78550 -0.00940 -0.00314 -0.02203 -0.02528 2.76022 R9 2.58275 -0.00656 0.00421 -0.03668 -0.03283 2.54992 R10 2.54777 0.00074 0.00142 0.00184 0.00334 2.55111 R11 2.05760 0.00040 -0.00067 0.00095 0.00027 2.05787 R12 2.05576 -0.00026 0.00020 -0.00034 -0.00014 2.05562 R13 2.75099 -0.00722 0.00953 -0.02764 -0.01831 2.73268 R14 4.13503 0.00371 0.00000 0.00000 0.00000 4.13503 R15 2.68452 0.00375 -0.00154 0.00150 -0.00004 2.68447 R16 4.34637 0.00634 0.00000 0.00000 0.00000 4.34637 R17 2.06404 -0.00422 0.00168 -0.01673 -0.01505 2.04898 R18 2.04424 0.00113 0.00162 0.00255 0.00417 2.04840 R19 2.04950 0.00023 0.00347 0.00306 0.00653 2.05603 R20 2.06293 -0.00425 0.00222 -0.01437 -0.01216 2.05077 A1 2.11022 -0.00065 -0.00116 0.00030 -0.00086 2.10936 A2 2.13241 -0.00030 0.00322 -0.00354 -0.00032 2.13209 A3 2.04048 0.00095 -0.00207 0.00326 0.00119 2.04167 A4 2.12228 0.00000 -0.00084 0.00070 -0.00045 2.12182 A5 2.12758 -0.00041 0.00312 -0.00429 -0.00110 2.12648 A6 2.03333 0.00041 -0.00212 0.00360 0.00155 2.03488 A7 2.05224 0.00050 0.00249 -0.00209 0.00039 2.05262 A8 2.11242 -0.00160 0.00017 -0.00260 -0.00159 2.11083 A9 2.11335 0.00108 -0.00250 0.00390 0.00048 2.11383 A10 2.05191 0.00090 -0.00381 0.00505 0.00139 2.05330 A11 2.10604 0.00390 -0.00027 0.00627 0.00410 2.11014 A12 2.12291 -0.00483 0.00498 -0.01352 -0.00730 2.11561 A13 2.12516 -0.00002 0.00358 -0.00229 0.00087 2.12602 A14 2.01816 0.00164 -0.00661 0.01118 0.00463 2.02279 A15 2.13971 -0.00162 0.00349 -0.00892 -0.00537 2.13434 A16 2.10209 -0.00071 0.00114 -0.00181 -0.00070 2.10139 A17 2.04422 0.00089 -0.00354 0.00401 0.00048 2.04470 A18 2.13683 -0.00018 0.00241 -0.00224 0.00018 2.13701 A19 2.06407 -0.00049 0.00420 0.03109 0.02923 2.09330 A20 2.30537 -0.00307 0.01097 -0.01558 -0.00479 2.30058 A21 1.57784 0.00203 0.00703 0.03239 0.03506 1.61290 A22 1.86069 0.00019 0.00405 0.00839 0.01216 1.87285 A23 1.77170 -0.00193 -0.01412 -0.02404 -0.04155 1.73016 A24 2.11316 0.00123 0.01611 0.00422 0.02111 2.13426 A25 2.18001 -0.00067 -0.00617 0.00276 -0.00435 2.17565 A26 1.74679 0.00116 0.01737 0.03937 0.05940 1.80618 A27 1.21333 0.00220 -0.00573 0.02447 0.01874 1.23207 A28 1.98941 -0.00062 -0.00998 -0.00844 -0.01908 1.97033 A29 1.67613 -0.00162 -0.00904 0.00225 -0.00837 1.66776 A30 2.15121 -0.00127 -0.00427 -0.00309 -0.00778 2.14343 A31 2.12192 0.00066 0.01265 -0.00233 0.01043 2.13235 A32 1.54319 0.00066 -0.00594 0.00254 -0.00357 1.53962 A33 1.77620 0.00252 0.00777 0.03114 0.03994 1.81614 A34 1.96367 0.00014 -0.00611 -0.00606 -0.01229 1.95138 D1 0.03230 -0.00015 -0.00873 -0.00144 -0.00994 0.02236 D2 -3.10801 -0.00034 0.00150 -0.00884 -0.00701 -3.11502 D3 -3.12287 0.00002 -0.01030 0.00082 -0.00944 -3.13231 D4 0.02000 -0.00017 -0.00007 -0.00659 -0.00650 0.01349 D5 0.00097 0.00003 -0.00311 -0.00153 -0.00464 -0.00367 D6 3.13332 -0.00004 -0.00228 -0.00644 -0.00882 3.12450 D7 -3.12773 -0.00012 -0.00164 -0.00362 -0.00511 -3.13284 D8 0.00462 -0.00019 -0.00081 -0.00853 -0.00929 -0.00467 D9 -0.00876 -0.00007 0.00882 0.00519 0.01397 0.00522 D10 -3.04225 0.00005 0.00740 0.01322 0.02115 -3.02110 D11 3.13163 0.00012 -0.00099 0.01220 0.01119 -3.14037 D12 0.09813 0.00024 -0.00241 0.02023 0.01837 0.11650 D13 -0.04428 0.00025 0.00197 -0.00624 -0.00456 -0.04883 D14 -3.11376 0.00090 -0.00899 0.02834 0.01978 -3.09398 D15 2.98916 -0.00004 0.00358 -0.01471 -0.01189 2.97727 D16 -0.08032 0.00060 -0.00738 0.01988 0.01245 -0.06787 D17 1.89741 0.00066 -0.00494 -0.02798 -0.03237 1.86504 D18 -2.77883 0.00023 -0.01900 -0.02384 -0.04307 -2.82191 D19 0.01591 -0.00149 -0.01229 -0.06659 -0.07871 -0.06280 D20 -1.13229 0.00083 -0.00675 -0.01928 -0.02493 -1.15722 D21 0.47465 0.00039 -0.02081 -0.01514 -0.03563 0.43902 D22 -3.01379 -0.00133 -0.01409 -0.05789 -0.07126 -3.08506 D23 0.07866 -0.00037 -0.01334 0.00355 -0.00945 0.06921 D24 -3.08193 -0.00024 -0.00144 0.00181 0.00055 -3.08138 D25 -3.13579 -0.00064 -0.00264 -0.03051 -0.03337 3.11403 D26 -0.01319 -0.00050 0.00926 -0.03225 -0.02337 -0.03656 D27 0.89870 0.00146 0.02471 0.03795 0.06067 0.95937 D28 2.80722 0.00205 0.04335 0.07164 0.11377 2.92099 D29 -0.37440 0.00007 0.04166 0.02416 0.06561 -0.30879 D30 -2.16781 0.00187 0.01390 0.07315 0.08550 -2.08231 D31 -0.25928 0.00245 0.03254 0.10683 0.13859 -0.12069 D32 2.84228 0.00048 0.03085 0.05935 0.09044 2.93271 D33 -0.05775 0.00025 0.01385 0.00052 0.01428 -0.04347 D34 3.09358 0.00031 0.01302 0.00567 0.01869 3.11227 D35 3.10417 0.00007 0.00151 0.00216 0.00353 3.10770 D36 -0.02768 0.00013 0.00067 0.00730 0.00793 -0.01975 D37 1.30947 0.00378 0.03621 0.15574 0.19213 1.50159 D38 -0.66364 0.00271 0.02060 0.11819 0.14199 -0.52166 D39 -0.23484 -0.00060 -0.03777 -0.13601 -0.17399 -0.40883 D40 -2.41364 -0.00166 -0.05701 -0.14660 -0.20307 -2.61672 D41 1.91509 -0.00071 -0.04066 -0.12556 -0.16594 1.74915 D42 1.40503 -0.00276 -0.00761 -0.08492 -0.09271 1.31232 D43 -0.74659 -0.00149 -0.00189 -0.08217 -0.08426 -0.83085 D44 -2.71310 -0.00191 0.00504 -0.07830 -0.07328 -2.78638 D45 -0.94337 -0.00035 -0.02315 -0.08432 -0.10755 -1.05092 D46 -3.09500 0.00092 -0.01742 -0.08157 -0.09910 3.08909 D47 1.22169 0.00049 -0.01050 -0.07770 -0.08812 1.13357 Item Value Threshold Converged? Maximum Force 0.009406 0.000450 NO RMS Force 0.002434 0.000300 NO Maximum Displacement 0.282537 0.001800 NO RMS Displacement 0.057539 0.001200 NO Predicted change in Energy=-2.933786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618454 -0.591142 0.480130 2 6 0 1.536941 -1.118774 -0.135215 3 6 0 0.455667 -0.274969 -0.638340 4 6 0 0.585989 1.182135 -0.458023 5 6 0 1.755759 1.673549 0.265600 6 6 0 2.731696 0.842359 0.688848 7 1 0 3.434423 -1.210824 0.851486 8 1 0 1.424233 -2.192047 -0.278157 9 1 0 1.794222 2.748860 0.433226 10 1 0 3.619844 1.200235 1.204985 11 8 0 -2.065305 1.135477 0.259182 12 16 0 -2.006617 -0.250579 0.667262 13 8 0 -1.449890 -0.877498 1.814006 14 6 0 -0.397710 2.019403 -0.848009 15 1 0 -0.421992 3.062166 -0.551851 16 1 0 -1.191063 1.758779 -1.539135 17 6 0 -0.694243 -0.825707 -1.131878 18 1 0 -1.385159 -0.276480 -1.768073 19 1 0 -0.828086 -1.898742 -1.223466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351560 0.000000 3 C 2.455318 1.460922 0.000000 4 C 2.855794 2.510518 1.473992 0.000000 5 C 2.432918 2.829417 2.510791 1.460644 0.000000 6 C 1.453036 2.439787 2.861845 2.456587 1.349988 7 H 1.089824 2.140675 3.459536 3.943938 3.388330 8 H 2.136366 1.088601 2.177852 3.481396 3.917705 9 H 3.440519 3.917641 3.476137 2.169972 1.088977 10 H 2.176518 3.392996 3.947922 3.459798 2.140393 11 O 4.996762 4.267713 3.024931 2.746984 3.858769 12 S 4.641366 3.735577 2.787119 3.168681 4.244888 13 O 4.290996 3.574750 3.163572 3.680898 4.379679 14 C 4.204301 3.754878 2.456900 1.349359 2.448913 15 H 4.863739 4.635867 3.451700 2.135262 2.709074 16 H 4.910395 4.206341 2.767541 2.158526 3.456602 17 C 3.691552 2.461181 1.367182 2.474774 3.768520 18 H 4.602428 3.451718 2.159847 2.780146 4.219456 19 H 4.060874 2.717719 2.151054 3.475244 4.653476 6 7 8 9 10 6 C 0.000000 7 H 2.176198 0.000000 8 H 3.442699 2.505944 0.000000 9 H 2.139847 4.306309 5.005549 0.000000 10 H 1.087787 2.443880 4.304416 2.515302 0.000000 11 O 4.825117 6.008574 4.851600 4.186794 5.763650 12 S 4.862776 5.528194 4.053868 4.847451 5.835330 13 O 4.659351 4.989395 3.790220 5.057795 5.512720 14 C 3.679748 5.292249 4.623908 2.641636 4.585473 15 H 4.051250 5.924503 5.575860 2.445433 4.784318 16 H 4.603452 5.994058 4.902945 3.712465 5.566596 17 C 4.223097 4.596513 2.661516 4.628125 5.308175 18 H 4.923084 5.564482 3.712403 4.909874 6.005815 19 H 4.882892 4.790370 2.460200 5.587606 5.940128 11 12 13 14 15 11 O 0.000000 12 S 1.446072 0.000000 13 O 2.616922 1.420562 0.000000 14 C 2.188166 3.168193 4.072523 0.000000 15 H 2.659019 3.869308 4.709013 1.084275 0.000000 16 H 2.094457 3.093676 4.273231 1.083969 1.806936 17 C 2.767869 2.300000 3.041696 2.874572 3.940318 18 H 2.562418 2.513511 3.632727 2.663203 3.681500 19 H 3.596587 2.771323 3.264325 3.959552 5.022607 16 17 18 19 16 H 0.000000 17 C 2.663129 0.000000 18 H 2.057271 1.088007 0.000000 19 H 3.689018 1.085222 1.799628 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 2.538529 -1.129154 0.144709 2 6 0 1.445673 -1.350590 -0.619063 3 6 0 0.473752 -0.293636 -0.888341 4 6 0 0.728480 1.034241 -0.301392 5 6 0 1.900260 1.181877 0.558035 6 6 0 2.772653 0.170030 0.751849 7 1 0 3.273974 -1.908140 0.344754 8 1 0 1.241938 -2.324141 -1.061490 9 1 0 2.029096 2.158129 1.023014 10 1 0 3.662615 0.276844 1.368159 11 8 0 -1.948845 1.062398 0.312660 12 16 0 -2.038975 -0.380861 0.314419 13 8 0 -1.601414 -1.355996 1.250179 14 6 0 -0.152763 2.043429 -0.461767 15 1 0 -0.095857 2.959261 0.115872 16 1 0 -0.930598 2.068465 -1.216310 17 6 0 -0.695443 -0.564022 -1.543369 18 1 0 -1.299561 0.208567 -2.014438 19 1 0 -0.922785 -1.549471 -1.936958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649588 0.8135657 0.6968525 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 341.5065818728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.015033 0.003210 0.013058 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374197843962E-02 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9999 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 0.000746608 0.001545270 0.000612056 2 6 -0.000681418 -0.000269249 0.000022323 3 6 0.002625695 0.005173263 0.000433332 4 6 0.006921112 -0.014516790 0.002122787 5 6 -0.000585693 0.001344867 0.000129497 6 6 0.001140352 -0.001797244 0.000765783 7 1 -0.000345519 -0.000849660 -0.000389734 8 1 0.000760772 -0.000668809 0.000043217 9 1 0.001889684 0.000853971 0.000552205 10 1 -0.000262662 0.000929256 0.000133443 11 8 -0.001548402 0.000015476 0.007604982 12 16 -0.006037463 0.002110216 -0.002539222 13 8 0.001083837 -0.000848093 0.003645310 14 6 -0.006764609 0.011475522 -0.005674767 15 1 -0.000495397 0.000194888 -0.000487554 16 1 -0.000544140 0.000060538 -0.001421253 17 6 0.000384970 -0.005384005 -0.005880417 18 1 0.000671207 -0.000285953 -0.000097054 19 1 0.001041065 0.000916538 0.000425065 ------------------------------------------------------------------- Cartesian Forces: Max 0.014516790 RMS 0.003547495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014473941 RMS 0.001935954 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.86D-03 DEPred=-2.93D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 5.0454D+00 1.6346D+00 Trust test= 9.75D-01 RLast= 5.45D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00576 0.01289 0.01601 0.01630 0.01961 Eigenvalues --- 0.02045 0.02073 0.02116 0.02122 0.02131 Eigenvalues --- 0.02161 0.03730 0.04444 0.05096 0.05800 Eigenvalues --- 0.07271 0.09247 0.09316 0.09818 0.12197 Eigenvalues --- 0.13494 0.15486 0.15991 0.16002 0.16034 Eigenvalues --- 0.17926 0.20137 0.22000 0.22251 0.22805 Eigenvalues --- 0.23688 0.29495 0.32183 0.32497 0.32590 Eigenvalues --- 0.33885 0.34612 0.34879 0.35002 0.35046 Eigenvalues --- 0.36073 0.38745 0.41601 0.43920 0.45175 Eigenvalues --- 0.45786 0.53398 0.61598 0.894131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.91264949D-03 EMin= 5.75537782D-03 Quartic linear search produced a step of 0.23961. Iteration 1 RMS(Cart)= 0.03650028 RMS(Int)= 0.00179580 Iteration 2 RMS(Cart)= 0.00167808 RMS(Int)= 0.00079004 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00079003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079003 Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00001052 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00001114 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55408 0.00053 0.00056 0.00562 0.00624 2.56032 R2 2.74584 -0.00066 -0.00435 -0.00869 -0.01295 2.73289 R3 2.05947 0.00009 -0.00046 0.00001 -0.00045 2.05902 R4 2.76074 0.00107 -0.00460 -0.00088 -0.00552 2.75523 R5 2.05716 0.00057 -0.00094 0.00134 0.00040 2.05755 R6 2.78544 -0.00240 -0.00063 -0.01117 -0.01166 2.77378 R7 2.58360 0.00307 -0.00257 0.01781 0.01554 2.59914 R8 2.76022 0.00311 -0.00606 -0.00093 -0.00704 2.75317 R9 2.54992 0.01447 -0.00787 0.04104 0.03312 2.58304 R10 2.55111 0.00095 0.00080 0.00625 0.00708 2.55819 R11 2.05787 0.00099 0.00007 0.00350 0.00357 2.06144 R12 2.05562 0.00015 -0.00003 0.00066 0.00062 2.05624 R13 2.73268 0.00061 -0.00439 0.00201 -0.00261 2.73007 R14 4.13503 0.00446 0.00000 0.00000 0.00000 4.13503 R15 2.68447 0.00374 -0.00001 0.00622 0.00621 2.69068 R16 4.34637 0.00666 0.00000 0.00000 0.00000 4.34637 R17 2.04898 0.00007 -0.00361 -0.00494 -0.00855 2.04044 R18 2.04840 0.00129 0.00100 0.00428 0.00528 2.05368 R19 2.05603 -0.00051 0.00157 0.00024 0.00180 2.05784 R20 2.05077 -0.00107 -0.00291 -0.00619 -0.00911 2.04166 A1 2.10936 0.00001 -0.00021 -0.00080 -0.00098 2.10838 A2 2.13209 -0.00102 -0.00008 -0.00788 -0.00798 2.12411 A3 2.04167 0.00101 0.00028 0.00876 0.00902 2.05069 A4 2.12182 0.00049 -0.00011 0.00159 0.00139 2.12321 A5 2.12648 -0.00106 -0.00026 -0.00901 -0.00925 2.11723 A6 2.03488 0.00057 0.00037 0.00746 0.00786 2.04273 A7 2.05262 0.00006 0.00009 -0.00115 -0.00105 2.05158 A8 2.11083 -0.00067 -0.00038 -0.00263 -0.00261 2.10822 A9 2.11383 0.00059 0.00012 0.00474 0.00437 2.11820 A10 2.05330 -0.00016 0.00033 0.00260 0.00298 2.05627 A11 2.11014 0.00143 0.00098 0.01046 0.01059 2.12073 A12 2.11561 -0.00129 -0.00175 -0.01410 -0.01528 2.10033 A13 2.12602 0.00000 0.00021 0.00028 0.00036 2.12639 A14 2.02279 0.00188 0.00111 0.01613 0.01730 2.04009 A15 2.13434 -0.00188 -0.00129 -0.01644 -0.01767 2.11666 A16 2.10139 -0.00038 -0.00017 -0.00197 -0.00212 2.09928 A17 2.04470 0.00117 0.00011 0.00942 0.00952 2.05422 A18 2.13701 -0.00079 0.00004 -0.00741 -0.00738 2.12964 A19 2.09330 0.00011 0.00700 0.01491 0.01719 2.11049 A20 2.30058 -0.00173 -0.00115 -0.02373 -0.02444 2.27615 A21 1.61290 0.00246 0.00840 0.03131 0.03603 1.64892 A22 1.87285 -0.00110 0.00291 -0.00066 0.00311 1.87596 A23 1.73016 -0.00218 -0.00995 -0.01286 -0.02477 1.70539 A24 2.13426 0.00060 0.00506 -0.00079 0.00463 2.13889 A25 2.17565 -0.00012 -0.00104 0.00131 0.00000 2.17565 A26 1.80618 0.00047 0.01423 0.00233 0.01819 1.82437 A27 1.23207 0.00170 0.00449 0.02302 0.02759 1.25966 A28 1.97033 -0.00047 -0.00457 -0.00133 -0.00633 1.96400 A29 1.66776 -0.00055 -0.00201 0.00853 0.00508 1.67284 A30 2.14343 -0.00016 -0.00187 -0.00230 -0.00433 2.13910 A31 2.13235 -0.00033 0.00250 -0.00663 -0.00408 2.12827 A32 1.53962 -0.00010 -0.00086 0.00600 0.00516 1.54477 A33 1.81614 0.00106 0.00957 0.00525 0.01593 1.83207 A34 1.95138 0.00038 -0.00294 0.00191 -0.00127 1.95011 D1 0.02236 -0.00001 -0.00238 -0.00430 -0.00654 0.01582 D2 -3.11502 -0.00023 -0.00168 -0.01489 -0.01633 -3.13135 D3 -3.13231 0.00013 -0.00226 0.00375 0.00146 -3.13085 D4 0.01349 -0.00008 -0.00156 -0.00685 -0.00833 0.00517 D5 -0.00367 0.00005 -0.00111 -0.00135 -0.00249 -0.00616 D6 3.12450 0.00005 -0.00211 0.00221 0.00002 3.12452 D7 -3.13284 -0.00008 -0.00122 -0.00888 -0.01005 3.14030 D8 -0.00467 -0.00008 -0.00223 -0.00531 -0.00753 -0.01220 D9 0.00522 -0.00016 0.00335 0.00230 0.00558 0.01080 D10 -3.02110 -0.00006 0.00507 -0.00740 -0.00192 -3.02302 D11 -3.14037 0.00004 0.00268 0.01233 0.01493 -3.12544 D12 0.11650 0.00014 0.00440 0.00262 0.00743 0.12393 D13 -0.04883 0.00036 -0.00109 0.00482 0.00365 -0.04518 D14 -3.09398 0.00075 0.00474 0.01766 0.02286 -3.07111 D15 2.97727 0.00017 -0.00285 0.01403 0.01071 2.98798 D16 -0.06787 0.00056 0.00298 0.02686 0.02992 -0.03795 D17 1.86504 0.00095 -0.00776 0.00693 -0.00013 1.86491 D18 -2.82191 0.00045 -0.01032 0.01937 0.00879 -2.81312 D19 -0.06280 0.00015 -0.01886 -0.00332 -0.02191 -0.08471 D20 -1.15722 0.00109 -0.00597 -0.00270 -0.00754 -1.16476 D21 0.43902 0.00059 -0.00854 0.00973 0.00138 0.44040 D22 -3.08506 0.00029 -0.01708 -0.01296 -0.02932 -3.11438 D23 0.06921 -0.00035 -0.00227 -0.01053 -0.01263 0.05658 D24 -3.08138 -0.00029 0.00013 -0.01439 -0.01416 -3.09554 D25 3.11403 -0.00058 -0.00800 -0.02197 -0.03011 3.08392 D26 -0.03656 -0.00052 -0.00560 -0.02583 -0.03164 -0.06820 D27 0.95937 0.00049 0.01454 0.00309 0.01620 0.97557 D28 2.92099 -0.00029 0.02726 -0.00396 0.02249 2.94348 D29 -0.30879 -0.00012 0.01572 -0.01619 -0.00060 -0.30940 D30 -2.08231 0.00082 0.02049 0.01539 0.03483 -2.04748 D31 -0.12069 0.00004 0.03321 0.00835 0.04112 -0.07957 D32 2.93271 0.00021 0.02167 -0.00388 0.01803 2.95074 D33 -0.04347 0.00017 0.00342 0.00907 0.01235 -0.03111 D34 3.11227 0.00016 0.00448 0.00518 0.00960 3.12187 D35 3.10770 0.00009 0.00084 0.01300 0.01376 3.12146 D36 -0.01975 0.00008 0.00190 0.00911 0.01100 -0.00874 D37 1.50159 0.00243 0.04604 0.10654 0.15200 1.65359 D38 -0.52166 0.00233 0.03402 0.08713 0.12367 -0.39799 D39 -0.40883 -0.00062 -0.04169 -0.08196 -0.12364 -0.53247 D40 -2.61672 -0.00054 -0.04866 -0.07661 -0.12501 -2.74173 D41 1.74915 -0.00013 -0.03976 -0.07745 -0.11737 1.63178 D42 1.31232 -0.00084 -0.02221 -0.06748 -0.08986 1.22247 D43 -0.83085 -0.00066 -0.02019 -0.06596 -0.08618 -0.91703 D44 -2.78638 -0.00109 -0.01756 -0.06983 -0.08743 -2.87380 D45 -1.05092 0.00030 -0.02577 -0.05605 -0.08187 -1.13279 D46 3.08909 0.00049 -0.02374 -0.05454 -0.07819 3.01090 D47 1.13357 0.00005 -0.02111 -0.05841 -0.07944 1.05413 Item Value Threshold Converged? Maximum Force 0.014385 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.175382 0.001800 NO RMS Displacement 0.036194 0.001200 NO Predicted change in Energy=-1.158058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618720 -0.582641 0.492797 2 6 0 1.535351 -1.113651 -0.123636 3 6 0 0.458112 -0.274570 -0.634785 4 6 0 0.592860 1.177831 -0.470844 5 6 0 1.762608 1.676070 0.240531 6 6 0 2.735834 0.846075 0.683862 7 1 0 3.428879 -1.208200 0.866314 8 1 0 1.434243 -2.188707 -0.263420 9 1 0 1.825360 2.754484 0.392426 10 1 0 3.619422 1.216629 1.199575 11 8 0 -2.011702 1.156236 0.350691 12 16 0 -2.025298 -0.256392 0.653073 13 8 0 -1.542698 -0.961229 1.792213 14 6 0 -0.403972 2.034605 -0.845862 15 1 0 -0.404369 3.079715 -0.574549 16 1 0 -1.217979 1.778836 -1.518932 17 6 0 -0.695368 -0.834892 -1.132040 18 1 0 -1.378960 -0.290025 -1.781391 19 1 0 -0.813878 -1.903976 -1.233447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354862 0.000000 3 C 2.456538 1.458004 0.000000 4 C 2.851662 2.501946 1.467823 0.000000 5 C 2.428650 2.822554 2.504573 1.456917 0.000000 6 C 1.446185 2.435927 2.860541 2.456776 1.353737 7 H 1.089585 2.138782 3.456938 3.940068 3.389259 8 H 2.134080 1.088810 2.180520 3.476282 3.911303 9 H 3.431603 3.913170 3.478463 2.179479 1.090866 10 H 2.176767 3.394767 3.947459 3.457149 2.139768 11 O 4.948201 4.237802 3.019661 2.731140 3.811532 12 S 4.658221 3.743847 2.797540 3.189817 4.272333 13 O 4.375981 3.628787 3.219481 3.775925 4.504232 14 C 4.216474 3.767506 2.473870 1.366884 2.450074 15 H 4.867355 4.642215 3.463919 2.149973 2.707465 16 H 4.933952 4.230148 2.794185 2.176885 3.462682 17 C 3.699582 2.463878 1.375405 2.479469 3.772337 18 H 4.608579 3.452495 2.165589 2.785715 4.221747 19 H 4.063075 2.715727 2.152050 3.472465 4.650551 6 7 8 9 10 6 C 0.000000 7 H 2.175693 0.000000 8 H 3.435314 2.493244 0.000000 9 H 2.134461 4.301012 5.001825 0.000000 10 H 1.088117 2.455029 4.302520 2.497027 0.000000 11 O 4.769308 5.954523 4.841521 4.156824 5.695068 12 S 4.887203 5.540708 4.067214 4.894985 5.859293 13 O 4.775000 5.063088 3.820276 5.206702 5.633983 14 C 3.689314 5.304533 4.642698 2.649812 4.587002 15 H 4.053841 5.929257 5.588701 2.452041 4.775929 16 H 4.621145 6.017064 4.934773 3.723854 5.577346 17 C 4.230402 4.598064 2.668813 4.643457 5.316256 18 H 4.929475 5.564952 3.717975 4.925666 6.011654 19 H 4.882551 4.784776 2.464969 5.595560 5.942383 11 12 13 14 15 11 O 0.000000 12 S 1.444693 0.000000 13 O 2.604152 1.423846 0.000000 14 C 2.188166 3.181850 4.151043 0.000000 15 H 2.671958 3.906926 4.819397 1.079753 0.000000 16 H 2.124410 3.084075 4.310113 1.086760 1.801696 17 C 2.809950 2.300000 3.047159 2.898417 3.964798 18 H 2.652887 2.519027 3.639776 2.688814 3.709642 19 H 3.648175 2.782271 3.251856 3.978777 5.043712 16 17 18 19 16 H 0.000000 17 C 2.693395 0.000000 18 H 2.091646 1.088960 0.000000 19 H 3.715899 1.080402 1.795661 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 2.522214 -1.167528 0.179751 2 6 0 1.427250 -1.375773 -0.590534 3 6 0 0.481266 -0.305016 -0.880995 4 6 0 0.763230 1.021044 -0.318355 5 6 0 1.934503 1.161765 0.536587 6 6 0 2.782438 0.130712 0.761393 7 1 0 3.234926 -1.964616 0.389240 8 1 0 1.218315 -2.352151 -1.024746 9 1 0 2.105008 2.142735 0.982249 10 1 0 3.667872 0.237334 1.384801 11 8 0 -1.873594 1.094692 0.389361 12 16 0 -2.059605 -0.334470 0.289191 13 8 0 -1.727451 -1.374845 1.202773 14 6 0 -0.109393 2.062031 -0.470824 15 1 0 -0.012492 2.986527 0.078526 16 1 0 -0.903634 2.099184 -1.211667 17 6 0 -0.693759 -0.565011 -1.546923 18 1 0 -1.272786 0.214362 -2.040014 19 1 0 -0.921661 -1.543967 -1.943124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6560027 0.8080279 0.6882193 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 340.8182028156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.000791 0.003421 0.010078 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.485233477457E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9999 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 -0.001281059 -0.002625058 -0.001112646 2 6 0.002093486 -0.000540575 0.000834398 3 6 -0.004406765 0.001947835 -0.002638805 4 6 -0.007476346 -0.000075217 -0.001453515 5 6 0.003673590 0.001121623 0.001474456 6 6 -0.000446526 0.002888374 0.000455250 7 1 0.000007771 -0.000609290 0.000007186 8 1 -0.000116464 -0.000521272 0.000168320 9 1 0.000260052 0.000043837 -0.000078026 10 1 -0.000138172 0.000425115 0.000028371 11 8 -0.000521752 0.002577139 0.002911347 12 16 -0.003548707 -0.000417995 0.000548052 13 8 0.000714207 -0.001110715 0.001422163 14 6 0.003423077 -0.003699535 -0.002782730 15 1 -0.000029455 0.001054280 0.001354992 16 1 0.001352645 -0.000594745 0.000307636 17 6 0.004896313 0.001688151 -0.003560927 18 1 0.001259348 -0.000416117 0.000841023 19 1 0.000284757 -0.001135834 0.001273456 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476346 RMS 0.002075470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004665955 RMS 0.001081091 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.11D-03 DEPred=-1.16D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D+00 1.1379D+00 Trust test= 9.59D-01 RLast= 3.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.01302 0.01585 0.01651 0.01961 Eigenvalues --- 0.02033 0.02076 0.02119 0.02122 0.02134 Eigenvalues --- 0.02162 0.03912 0.04369 0.04963 0.05810 Eigenvalues --- 0.07332 0.09156 0.09349 0.09850 0.12229 Eigenvalues --- 0.14152 0.15448 0.15990 0.16002 0.16039 Eigenvalues --- 0.17983 0.20303 0.22001 0.22337 0.22891 Eigenvalues --- 0.24033 0.31902 0.32428 0.32510 0.32752 Eigenvalues --- 0.34318 0.34703 0.34879 0.35003 0.35439 Eigenvalues --- 0.36175 0.39284 0.42263 0.43822 0.44981 Eigenvalues --- 0.45841 0.53846 0.66285 0.887781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.29769676D-04 EMin= 4.11394421D-03 Quartic linear search produced a step of 0.08569. Iteration 1 RMS(Cart)= 0.02846451 RMS(Int)= 0.00103598 Iteration 2 RMS(Cart)= 0.00104091 RMS(Int)= 0.00036307 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00036307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036307 Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56032 -0.00117 0.00053 -0.00327 -0.00269 2.55763 R2 2.73289 0.00299 -0.00111 0.00930 0.00825 2.74115 R3 2.05902 0.00036 -0.00004 0.00131 0.00127 2.06029 R4 2.75523 0.00167 -0.00047 0.00725 0.00676 2.76199 R5 2.05755 0.00050 0.00003 0.00255 0.00258 2.06014 R6 2.77378 -0.00133 -0.00100 -0.00262 -0.00353 2.77025 R7 2.59914 -0.00436 0.00133 -0.01085 -0.00939 2.58975 R8 2.75317 0.00364 -0.00060 0.01238 0.01173 2.76491 R9 2.58304 -0.00467 0.00284 -0.01237 -0.00950 2.57353 R10 2.55819 -0.00088 0.00061 -0.00289 -0.00226 2.55593 R11 2.06144 0.00005 0.00031 0.00105 0.00136 2.06280 R12 2.05624 0.00005 0.00005 0.00029 0.00034 2.05658 R13 2.73007 0.00195 -0.00022 0.00453 0.00416 2.73423 R14 4.13503 0.00179 0.00000 0.00000 0.00000 4.13503 R15 2.69068 0.00193 0.00053 0.00179 0.00232 2.69300 R16 4.34637 0.00365 0.00000 0.00000 0.00000 4.34637 R17 2.04044 0.00136 -0.00073 0.00441 0.00368 2.04412 R18 2.05368 -0.00106 0.00045 -0.00233 -0.00188 2.05180 R19 2.05784 -0.00150 0.00015 -0.00438 -0.00423 2.05361 R20 2.04166 0.00097 -0.00078 0.00286 0.00208 2.04375 A1 2.10838 0.00007 -0.00008 0.00045 0.00038 2.10876 A2 2.12411 -0.00054 -0.00068 -0.00416 -0.00485 2.11925 A3 2.05069 0.00047 0.00077 0.00372 0.00448 2.05518 A4 2.12321 0.00009 0.00012 0.00100 0.00105 2.12426 A5 2.11723 -0.00010 -0.00079 -0.00142 -0.00218 2.11505 A6 2.04273 0.00000 0.00067 0.00044 0.00115 2.04388 A7 2.05158 0.00040 -0.00009 0.00008 -0.00003 2.05154 A8 2.10822 -0.00103 -0.00022 -0.00523 -0.00516 2.10306 A9 2.11820 0.00063 0.00037 0.00538 0.00547 2.12367 A10 2.05627 -0.00014 0.00026 0.00000 0.00022 2.05649 A11 2.12073 0.00059 0.00091 -0.00135 -0.00083 2.11990 A12 2.10033 -0.00041 -0.00131 0.00294 0.00194 2.10228 A13 2.12639 -0.00024 0.00003 0.00019 0.00008 2.12646 A14 2.04009 0.00031 0.00148 0.00252 0.00405 2.04414 A15 2.11666 -0.00007 -0.00151 -0.00262 -0.00408 2.11258 A16 2.09928 -0.00016 -0.00018 -0.00060 -0.00080 2.09847 A17 2.05422 0.00054 0.00082 0.00384 0.00466 2.05888 A18 2.12964 -0.00038 -0.00063 -0.00319 -0.00382 2.12582 A19 2.11049 -0.00144 0.00147 0.00232 0.00145 2.11194 A20 2.27615 -0.00017 -0.00209 -0.00013 -0.00190 2.27425 A21 1.64892 -0.00018 0.00309 0.01827 0.01960 1.66852 A22 1.87596 -0.00052 0.00027 -0.00640 -0.00570 1.87026 A23 1.70539 0.00034 -0.00212 -0.01755 -0.02071 1.68468 A24 2.13889 -0.00039 0.00040 0.00053 0.00100 2.13989 A25 2.17565 -0.00036 0.00000 -0.00426 -0.00446 2.17119 A26 1.82437 -0.00116 0.00156 -0.00722 -0.00505 1.81932 A27 1.25966 0.00070 0.00236 0.00736 0.00986 1.26952 A28 1.96400 0.00077 -0.00054 0.00577 0.00517 1.96917 A29 1.67284 -0.00015 0.00044 0.00184 0.00176 1.67459 A30 2.13910 -0.00043 -0.00037 0.00094 0.00046 2.13956 A31 2.12827 -0.00003 -0.00035 -0.00393 -0.00414 2.12413 A32 1.54477 0.00042 0.00044 0.00019 0.00058 1.54536 A33 1.83207 -0.00057 0.00136 -0.01100 -0.00921 1.82286 A34 1.95011 0.00058 -0.00011 0.00653 0.00639 1.95650 D1 0.01582 -0.00008 -0.00056 -0.00733 -0.00785 0.00797 D2 -3.13135 0.00001 -0.00140 -0.00165 -0.00300 -3.13435 D3 -3.13085 -0.00006 0.00013 -0.00500 -0.00487 -3.13572 D4 0.00517 0.00004 -0.00071 0.00069 -0.00002 0.00515 D5 -0.00616 0.00003 -0.00021 -0.00119 -0.00141 -0.00758 D6 3.12452 0.00008 0.00000 0.00365 0.00362 3.12815 D7 3.14030 0.00001 -0.00086 -0.00341 -0.00426 3.13604 D8 -0.01220 0.00006 -0.00065 0.00143 0.00078 -0.01142 D9 0.01080 -0.00009 0.00048 -0.00110 -0.00068 0.01012 D10 -3.02302 -0.00012 -0.00016 -0.00387 -0.00392 -3.02694 D11 -3.12544 -0.00018 0.00128 -0.00655 -0.00533 -3.13077 D12 0.12393 -0.00021 0.00064 -0.00933 -0.00857 0.11535 D13 -0.04518 0.00034 0.00031 0.01717 0.01747 -0.02772 D14 -3.07111 0.00003 0.00196 0.00131 0.00344 -3.06767 D15 2.98798 0.00027 0.00092 0.01927 0.02005 3.00803 D16 -0.03795 -0.00004 0.00256 0.00341 0.00602 -0.03193 D17 1.86491 -0.00035 -0.00001 -0.00013 0.00019 1.86510 D18 -2.81312 0.00000 0.00075 0.00139 0.00208 -2.81104 D19 -0.08471 0.00048 -0.00188 0.01351 0.01173 -0.07298 D20 -1.16476 -0.00037 -0.00065 -0.00265 -0.00280 -1.16756 D21 0.44040 -0.00002 0.00012 -0.00113 -0.00092 0.43948 D22 -3.11438 0.00046 -0.00251 0.01099 0.00873 -3.10565 D23 0.05658 -0.00043 -0.00108 -0.02629 -0.02733 0.02925 D24 -3.09554 -0.00029 -0.00121 -0.01754 -0.01869 -3.11423 D25 3.08392 -0.00005 -0.00258 -0.01092 -0.01364 3.07028 D26 -0.06820 0.00009 -0.00271 -0.00217 -0.00500 -0.07320 D27 0.97557 0.00128 0.00139 0.02908 0.02993 1.00550 D28 2.94348 -0.00009 0.00193 0.00709 0.00867 2.95215 D29 -0.30940 0.00017 -0.00005 0.03181 0.03172 -0.27768 D30 -2.04748 0.00094 0.00298 0.01303 0.01566 -2.03182 D31 -0.07957 -0.00043 0.00352 -0.00897 -0.00560 -0.08517 D32 2.95074 -0.00017 0.00154 0.01576 0.01745 2.96819 D33 -0.03111 0.00026 0.00106 0.01849 0.01947 -0.01164 D34 3.12187 0.00019 0.00082 0.01339 0.01418 3.13605 D35 3.12146 0.00011 0.00118 0.00932 0.01045 3.13191 D36 -0.00874 0.00004 0.00094 0.00423 0.00516 -0.00358 D37 1.65359 -0.00001 0.01302 0.09401 0.10678 1.76037 D38 -0.39799 0.00099 0.01060 0.08486 0.09617 -0.30181 D39 -0.53247 -0.00044 -0.01059 -0.09375 -0.10420 -0.63667 D40 -2.74173 0.00026 -0.01071 -0.08430 -0.09506 -2.83679 D41 1.63178 -0.00096 -0.01006 -0.09342 -0.10335 1.52843 D42 1.22247 -0.00069 -0.00770 -0.05881 -0.06679 1.15567 D43 -0.91703 -0.00029 -0.00738 -0.05983 -0.06738 -0.98441 D44 -2.87380 -0.00096 -0.00749 -0.06578 -0.07343 -2.94723 D45 -1.13279 -0.00018 -0.00702 -0.06549 -0.07254 -1.20533 D46 3.01090 0.00021 -0.00670 -0.06652 -0.07312 2.93777 D47 1.05413 -0.00046 -0.00681 -0.07247 -0.07917 0.97495 Item Value Threshold Converged? Maximum Force 0.004732 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.139336 0.001800 NO RMS Displacement 0.028333 0.001200 NO Predicted change in Energy=-3.999064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.613874 -0.579346 0.499180 2 6 0 1.531725 -1.108478 -0.117887 3 6 0 0.454295 -0.267057 -0.634968 4 6 0 0.590323 1.183660 -0.473925 5 6 0 1.774941 1.685413 0.222966 6 6 0 2.739453 0.854445 0.679664 7 1 0 3.417492 -1.211084 0.878346 8 1 0 1.428141 -2.185563 -0.250712 9 1 0 1.851625 2.765700 0.359565 10 1 0 3.622813 1.228700 1.193473 11 8 0 -1.964897 1.170163 0.415260 12 16 0 -2.033904 -0.257224 0.641764 13 8 0 -1.610145 -1.034963 1.758180 14 6 0 -0.402956 2.036644 -0.848710 15 1 0 -0.399998 3.086026 -0.586289 16 1 0 -1.230355 1.767210 -1.498094 17 6 0 -0.690270 -0.831516 -1.134422 18 1 0 -1.371409 -0.293105 -1.787976 19 1 0 -0.803582 -1.903427 -1.222840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353439 0.000000 3 C 2.459186 1.461580 0.000000 4 C 2.854800 2.503377 1.465953 0.000000 5 C 2.430892 2.825095 2.508446 1.463125 0.000000 6 C 1.450552 2.438803 2.864956 2.461283 1.352540 7 H 1.090258 2.135211 3.458590 3.944150 3.393699 8 H 2.132659 1.090177 2.185565 3.478998 3.915239 9 H 3.433634 3.916574 3.484142 2.188251 1.091585 10 H 2.183811 3.399222 3.952214 3.460960 2.136609 11 O 4.902343 4.207472 3.003510 2.705546 3.780060 12 S 4.661108 3.743716 2.796653 3.194913 4.296107 13 O 4.431140 3.660107 3.252498 3.840135 4.606098 14 C 4.214436 3.764158 2.467307 1.361855 2.452568 15 H 4.867917 4.641639 3.460542 2.147640 2.710529 16 H 4.926817 4.219436 2.778718 2.168944 3.464180 17 C 3.694538 2.459129 1.370437 2.477319 3.775540 18 H 4.603856 3.447059 2.159467 2.784951 4.225866 19 H 4.049389 2.703059 2.146055 3.468998 4.649614 6 7 8 9 10 6 C 0.000000 7 H 2.183030 0.000000 8 H 3.439010 2.486343 0.000000 9 H 2.131571 4.305332 5.006674 0.000000 10 H 1.088297 2.468604 4.308068 2.488951 0.000000 11 O 4.722340 5.903804 4.818415 4.136989 5.641945 12 S 4.901242 5.539272 4.062113 4.931028 5.874589 13 O 4.863338 5.107079 3.819779 5.327758 5.729477 14 C 3.688937 5.303421 4.640857 2.659809 4.585858 15 H 4.054472 5.931571 5.589665 2.463139 4.774957 16 H 4.618998 6.010007 4.924223 3.734499 5.575640 17 C 4.230411 4.590100 2.664967 4.651150 5.316603 18 H 4.930040 5.557475 3.712419 4.935196 6.012252 19 H 4.876318 4.765689 2.450555 5.599543 5.936477 11 12 13 14 15 11 O 0.000000 12 S 1.446893 0.000000 13 O 2.606120 1.425073 0.000000 14 C 2.188166 3.184860 4.205704 0.000000 15 H 2.668809 3.918556 4.893213 1.081700 0.000000 16 H 2.134699 3.053361 4.312740 1.085764 1.805590 17 C 2.834239 2.300000 3.042155 2.896640 3.966339 18 H 2.710651 2.518694 3.630780 2.692184 3.715671 19 H 3.671373 2.774963 3.207998 3.978019 5.046059 16 17 18 19 16 H 0.000000 17 C 2.679053 0.000000 18 H 2.085384 1.086724 0.000000 19 H 3.705601 1.081503 1.798594 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 2.499930 -1.204810 0.200447 2 6 0 1.404480 -1.397915 -0.570590 3 6 0 0.477730 -0.309500 -0.875063 4 6 0 0.782276 1.014328 -0.323929 5 6 0 1.970355 1.146108 0.519777 6 6 0 2.790710 0.099181 0.765387 7 1 0 3.191084 -2.018871 0.420161 8 1 0 1.176702 -2.376940 -0.992621 9 1 0 2.171648 2.130913 0.945452 10 1 0 3.677058 0.199087 1.388923 11 8 0 -1.808918 1.120263 0.447091 12 16 0 -2.070405 -0.292643 0.277321 13 8 0 -1.823298 -1.387822 1.155019 14 6 0 -0.069348 2.064672 -0.485679 15 1 0 0.046609 2.997012 0.050390 16 1 0 -0.878076 2.092823 -1.209593 17 6 0 -0.691857 -0.558691 -1.544442 18 1 0 -1.254852 0.221627 -2.049526 19 1 0 -0.931621 -1.543130 -1.922650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6537015 0.8060027 0.6832177 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 340.5767258225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000608 0.001858 0.008707 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527174674431E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 -0.000304420 -0.000058089 -0.000321618 2 6 0.000458489 -0.000103959 0.000688369 3 6 0.001427609 0.000742019 0.000003294 4 6 0.000606705 0.000217934 0.000024374 5 6 0.000299790 0.000156157 0.000626311 6 6 -0.000399581 -0.000061182 -0.000297888 7 1 0.000061490 0.000277528 0.000077751 8 1 -0.000298829 0.000234707 0.000010272 9 1 -0.000544599 -0.000457769 -0.000490487 10 1 -0.000034210 -0.000321129 -0.000123755 11 8 -0.001521794 -0.000467176 0.002298006 12 16 -0.003271126 0.001808404 0.002649761 13 8 0.000507582 -0.000628048 0.000242913 14 6 0.000378276 -0.000164676 -0.001840497 15 1 -0.000035654 0.000318355 0.000691794 16 1 0.000942772 0.000175396 -0.000346832 17 6 0.001507325 -0.000532340 -0.004706976 18 1 0.000310857 -0.000171852 0.000101342 19 1 -0.000090679 -0.000964280 0.000713867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706976 RMS 0.001082130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004281445 RMS 0.000599731 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -4.19D-04 DEPred=-4.00D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D+00 9.0091D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.01302 0.01559 0.01654 0.01963 Eigenvalues --- 0.02035 0.02075 0.02118 0.02125 0.02138 Eigenvalues --- 0.02173 0.03929 0.04165 0.04813 0.05764 Eigenvalues --- 0.07315 0.09084 0.09305 0.09906 0.12248 Eigenvalues --- 0.14168 0.15641 0.15983 0.16000 0.16022 Eigenvalues --- 0.17918 0.20283 0.22006 0.22399 0.22895 Eigenvalues --- 0.24124 0.31925 0.32107 0.32507 0.32570 Eigenvalues --- 0.34200 0.34822 0.34978 0.35027 0.35448 Eigenvalues --- 0.37528 0.39175 0.43281 0.44493 0.44965 Eigenvalues --- 0.46332 0.53888 0.66451 0.884041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.36786029D-04 EMin= 3.86064108D-03 Quartic linear search produced a step of 0.17593. Iteration 1 RMS(Cart)= 0.01316082 RMS(Int)= 0.00018303 Iteration 2 RMS(Cart)= 0.00016010 RMS(Int)= 0.00010076 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010076 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55763 -0.00050 -0.00047 -0.00072 -0.00118 2.55645 R2 2.74115 -0.00036 0.00145 -0.00200 -0.00052 2.74062 R3 2.06029 -0.00009 0.00022 -0.00032 -0.00010 2.06019 R4 2.76199 -0.00004 0.00119 -0.00072 0.00046 2.76245 R5 2.06014 -0.00020 0.00045 -0.00064 -0.00019 2.05995 R6 2.77025 -0.00026 -0.00062 -0.00254 -0.00313 2.76712 R7 2.58975 0.00113 -0.00165 0.00456 0.00294 2.59269 R8 2.76491 -0.00065 0.00206 -0.00198 0.00007 2.76498 R9 2.57353 0.00012 -0.00167 0.00150 -0.00015 2.57338 R10 2.55593 -0.00030 -0.00040 -0.00008 -0.00046 2.55547 R11 2.06280 -0.00055 0.00024 -0.00164 -0.00140 2.06140 R12 2.05658 -0.00020 0.00006 -0.00065 -0.00059 2.05600 R13 2.73423 -0.00005 0.00073 0.00017 0.00085 2.73508 R14 4.13503 0.00255 0.00000 0.00000 0.00000 4.13503 R15 2.69300 0.00068 0.00041 0.00179 0.00220 2.69520 R16 4.34637 0.00428 0.00000 0.00000 0.00000 4.34637 R17 2.04412 0.00048 0.00065 0.00152 0.00217 2.04628 R18 2.05180 -0.00055 -0.00033 -0.00218 -0.00252 2.04928 R19 2.05361 -0.00034 -0.00074 -0.00195 -0.00270 2.05091 R20 2.04375 0.00091 0.00037 0.00261 0.00297 2.04672 A1 2.10876 -0.00003 0.00007 -0.00006 0.00000 2.10876 A2 2.11925 0.00030 -0.00085 0.00128 0.00042 2.11967 A3 2.05518 -0.00028 0.00079 -0.00122 -0.00043 2.05475 A4 2.12426 -0.00015 0.00018 -0.00033 -0.00018 2.12408 A5 2.11505 0.00037 -0.00038 0.00181 0.00144 2.11649 A6 2.04388 -0.00023 0.00020 -0.00148 -0.00126 2.04262 A7 2.05154 0.00007 -0.00001 -0.00005 -0.00008 2.05146 A8 2.10306 0.00007 -0.00091 -0.00214 -0.00296 2.10011 A9 2.12367 -0.00016 0.00096 0.00131 0.00218 2.12585 A10 2.05649 -0.00001 0.00004 0.00111 0.00113 2.05762 A11 2.11990 0.00029 -0.00015 0.00113 0.00089 2.12078 A12 2.10228 -0.00030 0.00034 -0.00290 -0.00247 2.09981 A13 2.12646 -0.00007 0.00001 -0.00103 -0.00105 2.12541 A14 2.04414 -0.00064 0.00071 -0.00291 -0.00218 2.04196 A15 2.11258 0.00071 -0.00072 0.00393 0.00322 2.11580 A16 2.09847 0.00018 -0.00014 0.00048 0.00033 2.09880 A17 2.05888 -0.00037 0.00082 -0.00148 -0.00066 2.05821 A18 2.12582 0.00019 -0.00067 0.00099 0.00032 2.12614 A19 2.11194 -0.00050 0.00025 -0.00132 -0.00171 2.11023 A20 2.27425 0.00012 -0.00033 -0.00331 -0.00353 2.27071 A21 1.66852 0.00016 0.00345 0.00660 0.00956 1.67808 A22 1.87026 -0.00073 -0.00100 -0.00731 -0.00817 1.86209 A23 1.68468 0.00027 -0.00364 0.00074 -0.00320 1.68148 A24 2.13989 -0.00034 0.00018 -0.00390 -0.00373 2.13616 A25 2.17119 0.00010 -0.00078 -0.00037 -0.00122 2.16997 A26 1.81932 -0.00069 -0.00089 -0.01123 -0.01201 1.80730 A27 1.26952 0.00071 0.00173 0.01325 0.01504 1.28456 A28 1.96917 0.00022 0.00091 0.00414 0.00509 1.97426 A29 1.67459 -0.00029 0.00031 0.00215 0.00230 1.67689 A30 2.13956 -0.00005 0.00008 0.00134 0.00137 2.14093 A31 2.12413 0.00000 -0.00073 -0.00488 -0.00557 2.11856 A32 1.54536 0.00021 0.00010 0.00511 0.00520 1.55055 A33 1.82286 -0.00022 -0.00162 -0.01017 -0.01169 1.81117 A34 1.95650 0.00017 0.00112 0.00483 0.00596 1.96247 D1 0.00797 0.00012 -0.00138 0.00595 0.00458 0.01255 D2 -3.13435 0.00004 -0.00053 0.00292 0.00239 -3.13195 D3 -3.13572 0.00010 -0.00086 0.00395 0.00309 -3.13263 D4 0.00515 0.00001 0.00000 0.00091 0.00091 0.00605 D5 -0.00758 0.00009 -0.00025 0.00392 0.00367 -0.00390 D6 3.12815 0.00002 0.00064 0.00080 0.00143 3.12958 D7 3.13604 0.00011 -0.00075 0.00585 0.00510 3.14114 D8 -0.01142 0.00004 0.00014 0.00273 0.00286 -0.00856 D9 0.01012 -0.00028 -0.00012 -0.01267 -0.01281 -0.00269 D10 -3.02694 -0.00008 -0.00069 -0.00349 -0.00416 -3.03110 D11 -3.13077 -0.00019 -0.00094 -0.00976 -0.01071 -3.14149 D12 0.11535 0.00000 -0.00151 -0.00057 -0.00207 0.11329 D13 -0.02772 0.00022 0.00307 0.00980 0.01287 -0.01484 D14 -3.06767 0.00037 0.00061 0.01732 0.01798 -3.04970 D15 3.00803 0.00004 0.00353 0.00027 0.00376 3.01179 D16 -0.03193 0.00019 0.00106 0.00779 0.00887 -0.02306 D17 1.86510 -0.00011 0.00003 -0.00922 -0.00908 1.85602 D18 -2.81104 -0.00005 0.00037 -0.00157 -0.00121 -2.81226 D19 -0.07298 0.00036 0.00206 0.00345 0.00553 -0.06745 D20 -1.16756 0.00008 -0.00049 0.00045 0.00009 -1.16747 D21 0.43948 0.00014 -0.00016 0.00810 0.00796 0.44744 D22 -3.10565 0.00054 0.00154 0.01311 0.01471 -3.09094 D23 0.02925 -0.00002 -0.00481 -0.00057 -0.00538 0.02387 D24 -3.11423 -0.00009 -0.00329 -0.00517 -0.00844 -3.12267 D25 3.07028 -0.00014 -0.00240 -0.00777 -0.01022 3.06006 D26 -0.07320 -0.00021 -0.00088 -0.01237 -0.01328 -0.08648 D27 1.00550 0.00056 0.00527 -0.00108 0.00406 1.00956 D28 2.95215 -0.00022 0.00153 -0.01598 -0.01453 2.93762 D29 -0.27768 -0.00048 0.00558 -0.01770 -0.01212 -0.28980 D30 -2.03182 0.00070 0.00276 0.00640 0.00907 -2.02274 D31 -0.08517 -0.00008 -0.00099 -0.00850 -0.00951 -0.09469 D32 2.96819 -0.00034 0.00307 -0.01022 -0.00711 2.96108 D33 -0.01164 -0.00014 0.00343 -0.00648 -0.00307 -0.01471 D34 3.13605 -0.00007 0.00250 -0.00323 -0.00074 3.13531 D35 3.13191 -0.00007 0.00184 -0.00170 0.00012 3.13204 D36 -0.00358 0.00001 0.00091 0.00155 0.00245 -0.00112 D37 1.76037 -0.00045 0.01879 0.01438 0.03309 1.79346 D38 -0.30181 0.00037 0.01692 0.02000 0.03707 -0.26474 D39 -0.63667 -0.00031 -0.01833 -0.01798 -0.03625 -0.67293 D40 -2.83679 0.00018 -0.01672 -0.01039 -0.02719 -2.86398 D41 1.52843 -0.00033 -0.01818 -0.01955 -0.03763 1.49080 D42 1.15567 -0.00015 -0.01175 -0.01626 -0.02812 1.12755 D43 -0.98441 -0.00011 -0.01185 -0.01824 -0.03017 -1.01458 D44 -2.94723 -0.00033 -0.01292 -0.02380 -0.03677 -2.98400 D45 -1.20533 -0.00004 -0.01276 -0.01274 -0.02552 -1.23085 D46 2.93777 -0.00001 -0.01287 -0.01472 -0.02757 2.91021 D47 0.97495 -0.00022 -0.01393 -0.02028 -0.03416 0.94079 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.055841 0.001800 NO RMS Displacement 0.013142 0.001200 NO Predicted change in Energy=-7.823883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611004 -0.576808 0.502663 2 6 0 1.527454 -1.106019 -0.110499 3 6 0 0.456009 -0.263605 -0.638965 4 6 0 0.592662 1.185484 -0.478878 5 6 0 1.779200 1.688753 0.213719 6 6 0 2.742037 0.857493 0.672686 7 1 0 3.411647 -1.208526 0.887957 8 1 0 1.417341 -2.183439 -0.234240 9 1 0 1.857252 2.769349 0.340858 10 1 0 3.627370 1.231385 1.182691 11 8 0 -1.947973 1.173223 0.440808 12 16 0 -2.038297 -0.258394 0.633475 13 8 0 -1.629546 -1.064512 1.736763 14 6 0 -0.403341 2.039060 -0.844691 15 1 0 -0.400750 3.086030 -0.568281 16 1 0 -1.229044 1.772496 -1.495192 17 6 0 -0.688789 -0.831041 -1.138785 18 1 0 -1.366647 -0.298809 -1.798412 19 1 0 -0.800422 -1.905921 -1.211102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352817 0.000000 3 C 2.458742 1.461825 0.000000 4 C 2.853559 2.502104 1.464295 0.000000 5 C 2.430670 2.824756 2.507909 1.463162 0.000000 6 C 1.450275 2.438026 2.864125 2.460385 1.352294 7 H 1.090206 2.134855 3.458347 3.942867 3.393185 8 H 2.132867 1.090078 2.184886 3.477009 3.914778 9 H 3.433816 3.915478 3.481716 2.186272 1.090845 10 H 2.182889 3.397860 3.951071 3.460113 2.136312 11 O 4.883718 4.192550 3.001586 2.701999 3.769504 12 S 4.662027 3.739859 2.800124 3.200634 4.305910 13 O 4.443323 3.657971 3.261147 3.861316 4.638931 14 C 4.212410 3.762781 2.466388 1.361775 2.450801 15 H 4.861478 4.636896 3.458191 2.146377 2.704827 16 H 4.925102 4.219183 2.778172 2.167046 3.460769 17 C 3.694268 2.458600 1.371994 2.478703 3.777512 18 H 4.603687 3.446223 2.160470 2.789836 4.230298 19 H 4.042444 2.696326 2.145498 3.468950 4.648251 6 7 8 9 10 6 C 0.000000 7 H 2.182465 0.000000 8 H 3.438692 2.487376 0.000000 9 H 2.132638 4.305688 5.005434 0.000000 10 H 1.087987 2.467098 4.307314 2.491452 0.000000 11 O 4.706341 5.882023 4.800855 4.127632 5.624787 12 S 4.909006 5.537996 4.049712 4.942485 5.883950 13 O 4.892556 5.114180 3.797417 5.367011 5.763099 14 C 3.686723 5.301227 4.638645 2.655019 4.583584 15 H 4.047652 5.924374 5.584295 2.454668 4.767742 16 H 4.615887 6.008486 4.923696 3.726932 5.572129 17 C 4.231210 4.589526 2.661384 4.651288 5.317150 18 H 4.932002 5.556640 3.707972 4.937974 6.014040 19 H 4.871768 4.757513 2.439211 5.597317 5.931128 11 12 13 14 15 11 O 0.000000 12 S 1.447344 0.000000 13 O 2.605447 1.426237 0.000000 14 C 2.188166 3.183763 4.218962 0.000000 15 H 2.659134 3.912921 4.904097 1.082846 0.000000 16 H 2.150369 3.051332 4.319092 1.084433 1.808482 17 C 2.845651 2.300000 3.034520 2.899216 3.968865 18 H 2.742066 2.523256 3.626690 2.702438 3.728714 19 H 3.677880 2.765708 3.175740 3.981809 5.049012 16 17 18 19 16 H 0.000000 17 C 2.682780 0.000000 18 H 2.097900 1.085297 0.000000 19 H 3.714186 1.083078 1.802318 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 2.489729 -1.218436 0.210450 2 6 0 1.391003 -1.408101 -0.555672 3 6 0 0.478362 -0.311630 -0.874686 4 6 0 0.792582 1.010918 -0.330360 5 6 0 1.984276 1.140322 0.508665 6 6 0 2.795766 0.088230 0.760234 7 1 0 3.172076 -2.037410 0.438991 8 1 0 1.149285 -2.388984 -0.965199 9 1 0 2.194470 2.127998 0.921290 10 1 0 3.685202 0.184992 1.379312 11 8 0 -1.785026 1.128704 0.471429 12 16 0 -2.075464 -0.275256 0.273069 13 8 0 -1.853078 -1.390062 1.134406 14 6 0 -0.055203 2.064986 -0.487300 15 1 0 0.065656 2.992802 0.057775 16 1 0 -0.861897 2.098486 -1.211260 17 6 0 -0.693767 -0.558297 -1.543741 18 1 0 -1.248818 0.218973 -2.059143 19 1 0 -0.940201 -1.549856 -1.903100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6549738 0.8057526 0.6815087 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 340.5382035894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000246 0.000352 0.003380 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537399913674E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 0.000181084 -0.000037343 0.000059729 2 6 -0.000023349 -0.000240618 -0.000072096 3 6 0.000001812 -0.000618930 0.000036148 4 6 0.000926075 0.000541061 0.000100075 5 6 0.000179910 -0.000116844 0.000253469 6 6 -0.000200407 0.000096565 -0.000031530 7 1 0.000095777 0.000207565 0.000105752 8 1 -0.000169390 0.000122447 0.000037187 9 1 -0.000296417 -0.000165726 -0.000207910 10 1 0.000136976 -0.000196627 -0.000071609 11 8 -0.001430634 -0.000655684 0.001357930 12 16 -0.002566133 0.001685736 0.003520366 13 8 0.000230976 -0.000269161 -0.000423225 14 6 0.000189917 0.000370118 -0.001111742 15 1 -0.000172385 -0.000019511 0.000119582 16 1 0.000347613 0.000233800 -0.000332905 17 6 0.002607787 -0.000626435 -0.003371307 18 1 0.000119155 -0.000070492 -0.000141465 19 1 -0.000158367 -0.000239923 0.000173552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520366 RMS 0.000927477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004024858 RMS 0.000492820 Search for a local minimum. Step number 16 out of a maximum of 111 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 14 15 16 DE= -1.02D-04 DEPred=-7.82D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D+00 3.6569D-01 Trust test= 1.31D+00 RLast= 1.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00359 0.01306 0.01440 0.01662 0.01932 Eigenvalues --- 0.02035 0.02089 0.02121 0.02127 0.02153 Eigenvalues --- 0.02169 0.03764 0.04048 0.04655 0.05743 Eigenvalues --- 0.07324 0.08933 0.09434 0.09886 0.12338 Eigenvalues --- 0.13612 0.15556 0.15986 0.16004 0.16053 Eigenvalues --- 0.17639 0.20057 0.22007 0.22473 0.22819 Eigenvalues --- 0.24118 0.31931 0.32126 0.32549 0.32625 Eigenvalues --- 0.34396 0.34822 0.34966 0.35025 0.35515 Eigenvalues --- 0.37561 0.39799 0.43560 0.44503 0.45218 Eigenvalues --- 0.46464 0.54066 0.67651 0.887601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.23276429D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46508 -0.46508 Iteration 1 RMS(Cart)= 0.00847061 RMS(Int)= 0.00006820 Iteration 2 RMS(Cart)= 0.00006174 RMS(Int)= 0.00003707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003707 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55645 0.00028 -0.00055 0.00101 0.00047 2.55692 R2 2.74062 -0.00007 -0.00024 0.00074 0.00051 2.74113 R3 2.06019 -0.00001 -0.00005 0.00009 0.00005 2.06024 R4 2.76245 0.00006 0.00021 0.00075 0.00096 2.76341 R5 2.05995 -0.00011 -0.00009 -0.00013 -0.00022 2.05973 R6 2.76712 0.00044 -0.00146 0.00109 -0.00036 2.76676 R7 2.59269 -0.00006 0.00137 -0.00202 -0.00064 2.59205 R8 2.76498 -0.00022 0.00003 0.00027 0.00029 2.76527 R9 2.57338 0.00079 -0.00007 0.00139 0.00134 2.57472 R10 2.55547 -0.00001 -0.00022 -0.00008 -0.00029 2.55517 R11 2.06140 -0.00021 -0.00065 -0.00038 -0.00103 2.06037 R12 2.05600 0.00001 -0.00027 0.00021 -0.00006 2.05594 R13 2.73508 -0.00027 0.00040 -0.00081 -0.00043 2.73465 R14 4.13503 0.00194 0.00000 0.00000 0.00000 4.13503 R15 2.69520 -0.00011 0.00102 -0.00039 0.00063 2.69583 R16 4.34637 0.00402 0.00000 0.00000 0.00000 4.34637 R17 2.04628 0.00001 0.00101 -0.00024 0.00077 2.04705 R18 2.04928 -0.00012 -0.00117 -0.00030 -0.00147 2.04781 R19 2.05091 -0.00002 -0.00125 -0.00008 -0.00133 2.04958 R20 2.04672 0.00024 0.00138 0.00041 0.00179 2.04851 A1 2.10876 -0.00003 0.00000 -0.00002 -0.00003 2.10873 A2 2.11967 0.00027 0.00020 0.00165 0.00185 2.12153 A3 2.05475 -0.00024 -0.00020 -0.00163 -0.00183 2.05292 A4 2.12408 -0.00009 -0.00008 -0.00058 -0.00068 2.12340 A5 2.11649 0.00020 0.00067 0.00109 0.00177 2.11825 A6 2.04262 -0.00011 -0.00059 -0.00051 -0.00109 2.04153 A7 2.05146 0.00002 -0.00004 0.00044 0.00038 2.05184 A8 2.10011 0.00016 -0.00138 0.00187 0.00054 2.10065 A9 2.12585 -0.00018 0.00101 -0.00211 -0.00114 2.12470 A10 2.05762 -0.00008 0.00052 -0.00030 0.00021 2.05783 A11 2.12078 -0.00002 0.00041 -0.00213 -0.00176 2.11903 A12 2.09981 0.00009 -0.00115 0.00225 0.00114 2.10095 A13 2.12541 0.00008 -0.00049 0.00013 -0.00037 2.12504 A14 2.04196 -0.00039 -0.00101 -0.00198 -0.00299 2.03897 A15 2.11580 0.00031 0.00150 0.00184 0.00334 2.11915 A16 2.09880 0.00009 0.00015 0.00033 0.00048 2.09929 A17 2.05821 -0.00027 -0.00031 -0.00154 -0.00185 2.05637 A18 2.12614 0.00018 0.00015 0.00122 0.00137 2.12750 A19 2.11023 -0.00029 -0.00080 -0.00262 -0.00364 2.10659 A20 2.27071 0.00046 -0.00164 0.00310 0.00149 2.27221 A21 1.67808 0.00002 0.00445 0.00098 0.00526 1.68335 A22 1.86209 -0.00070 -0.00380 -0.00528 -0.00902 1.85307 A23 1.68148 0.00025 -0.00149 0.00082 -0.00077 1.68072 A24 2.13616 -0.00008 -0.00173 0.00023 -0.00151 2.13465 A25 2.16997 0.00014 -0.00057 0.00020 -0.00041 2.16957 A26 1.80730 -0.00050 -0.00559 -0.00338 -0.00895 1.79835 A27 1.28456 0.00047 0.00699 0.00476 0.01179 1.29634 A28 1.97426 -0.00008 0.00237 -0.00061 0.00180 1.97606 A29 1.67689 -0.00013 0.00107 -0.00115 -0.00014 1.67675 A30 2.14093 0.00003 0.00064 0.00021 0.00081 2.14175 A31 2.11856 0.00001 -0.00259 0.00056 -0.00203 2.11653 A32 1.55055 0.00011 0.00242 0.00266 0.00508 1.55563 A33 1.81117 -0.00004 -0.00544 -0.00292 -0.00835 1.80282 A34 1.96247 -0.00002 0.00277 -0.00020 0.00259 1.96506 D1 0.01255 0.00002 0.00213 -0.00046 0.00167 0.01422 D2 -3.13195 -0.00001 0.00111 0.00162 0.00273 -3.12923 D3 -3.13263 0.00003 0.00144 -0.00051 0.00093 -3.13170 D4 0.00605 0.00001 0.00042 0.00157 0.00199 0.00804 D5 -0.00390 0.00007 0.00171 0.00171 0.00341 -0.00049 D6 3.12958 0.00006 0.00067 0.00336 0.00402 3.13360 D7 3.14114 0.00006 0.00237 0.00174 0.00412 -3.13793 D8 -0.00856 0.00005 0.00133 0.00340 0.00473 -0.00383 D9 -0.00269 -0.00013 -0.00596 -0.00079 -0.00675 -0.00944 D10 -3.03110 -0.00012 -0.00194 -0.00265 -0.00458 -3.03568 D11 -3.14149 -0.00010 -0.00498 -0.00278 -0.00777 3.13393 D12 0.11329 -0.00009 -0.00096 -0.00465 -0.00560 0.10768 D13 -0.01484 0.00013 0.00599 0.00085 0.00684 -0.00800 D14 -3.04970 0.00020 0.00836 0.00263 0.01101 -3.03869 D15 3.01179 0.00015 0.00175 0.00302 0.00476 3.01656 D16 -0.02306 0.00022 0.00412 0.00480 0.00893 -0.01413 D17 1.85602 0.00007 -0.00422 -0.00237 -0.00656 1.84945 D18 -2.81226 0.00013 -0.00057 0.00009 -0.00047 -2.81273 D19 -0.06745 0.00020 0.00257 0.00180 0.00437 -0.06309 D20 -1.16747 0.00006 0.00004 -0.00450 -0.00441 -1.17188 D21 0.44744 0.00012 0.00370 -0.00203 0.00168 0.44912 D22 -3.09094 0.00019 0.00684 -0.00033 0.00652 -3.08442 D23 0.02387 -0.00005 -0.00250 0.00035 -0.00215 0.02173 D24 -3.12267 -0.00004 -0.00392 -0.00097 -0.00488 -3.12755 D25 3.06006 -0.00012 -0.00475 -0.00168 -0.00645 3.05361 D26 -0.08648 -0.00012 -0.00618 -0.00300 -0.00919 -0.09567 D27 1.00956 0.00045 0.00189 0.00056 0.00241 1.01197 D28 2.93762 -0.00001 -0.00676 -0.00294 -0.00972 2.92790 D29 -0.28980 -0.00028 -0.00564 -0.00576 -0.01140 -0.30120 D30 -2.02274 0.00053 0.00422 0.00254 0.00674 -2.01600 D31 -0.09469 0.00007 -0.00442 -0.00096 -0.00539 -0.10007 D32 2.96108 -0.00020 -0.00331 -0.00378 -0.00707 2.95401 D33 -0.01471 -0.00006 -0.00143 -0.00163 -0.00307 -0.01778 D34 3.13531 -0.00005 -0.00035 -0.00334 -0.00369 3.13162 D35 3.13204 -0.00006 0.00006 -0.00025 -0.00019 3.13185 D36 -0.00112 -0.00005 0.00114 -0.00195 -0.00081 -0.00193 D37 1.79346 -0.00043 0.01539 -0.00170 0.01365 1.80711 D38 -0.26474 0.00030 0.01724 0.00308 0.02035 -0.24439 D39 -0.67293 -0.00017 -0.01686 -0.00491 -0.02175 -0.69467 D40 -2.86398 -0.00003 -0.01264 -0.00442 -0.01712 -2.88110 D41 1.49080 -0.00013 -0.01750 -0.00524 -0.02267 1.46813 D42 1.12755 0.00018 -0.01308 0.00201 -0.01114 1.11642 D43 -1.01458 0.00014 -0.01403 0.00155 -0.01253 -1.02711 D44 -2.98400 0.00014 -0.01710 0.00131 -0.01580 -2.99980 D45 -1.23085 -0.00004 -0.01187 0.00035 -0.01153 -1.24238 D46 2.91021 -0.00008 -0.01282 -0.00010 -0.01293 2.89728 D47 0.94079 -0.00008 -0.01589 -0.00034 -0.01620 0.92459 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.037903 0.001800 NO RMS Displacement 0.008474 0.001200 NO Predicted change in Energy=-2.628643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.609102 -0.576127 0.506586 2 6 0 1.524222 -1.105784 -0.104383 3 6 0 0.456467 -0.262123 -0.639692 4 6 0 0.594184 1.186869 -0.481378 5 6 0 1.782213 1.690547 0.208690 6 6 0 2.743974 0.858984 0.668907 7 1 0 3.408497 -1.206343 0.896970 8 1 0 1.408341 -2.183280 -0.220977 9 1 0 1.860278 2.771408 0.328700 10 1 0 3.632537 1.231554 1.174176 11 8 0 -1.939132 1.174611 0.457072 12 16 0 -2.038704 -0.258646 0.630280 13 8 0 -1.632841 -1.084570 1.720340 14 6 0 -0.405706 2.038893 -0.842809 15 1 0 -0.406085 3.084430 -0.559462 16 1 0 -1.228525 1.772930 -1.495909 17 6 0 -0.687793 -0.827511 -1.142128 18 1 0 -1.361878 -0.296108 -1.805121 19 1 0 -0.801988 -1.903535 -1.207285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353065 0.000000 3 C 2.458941 1.462334 0.000000 4 C 2.853791 2.502669 1.464106 0.000000 5 C 2.431110 2.825604 2.508041 1.463318 0.000000 6 C 1.450545 2.438459 2.863913 2.460135 1.352140 7 H 1.090231 2.136191 3.459387 3.943053 3.392713 8 H 2.134038 1.089964 2.184544 3.476862 3.915473 9 H 3.434875 3.915752 3.480054 2.184030 1.090302 10 H 2.181926 3.397477 3.950773 3.460412 2.136946 11 O 4.873804 4.184526 3.000999 2.701579 3.765142 12 S 4.660279 3.735213 2.799771 3.202716 4.310046 13 O 4.441373 3.646521 3.257512 3.868674 4.652844 14 C 4.212868 3.762830 2.465618 1.362481 2.452342 15 H 4.860812 4.635847 3.456856 2.146480 2.705849 16 H 4.924981 4.219118 2.777364 2.166797 3.460779 17 C 3.694722 2.459138 1.371655 2.477454 3.777069 18 H 4.603377 3.446398 2.160037 2.788851 4.229366 19 H 4.041646 2.695191 2.144786 3.467972 4.647634 6 7 8 9 10 6 C 0.000000 7 H 2.181554 0.000000 8 H 3.439648 2.490950 0.000000 9 H 2.134017 4.306091 5.005530 0.000000 10 H 1.087957 2.463814 4.307504 2.495372 0.000000 11 O 4.698508 5.870229 4.789652 4.123319 5.617916 12 S 4.911680 5.535454 4.038685 4.947145 5.888930 13 O 4.903002 5.109585 3.771561 5.385826 5.778143 14 C 3.687540 5.301559 4.637261 2.653996 4.585567 15 H 4.047762 5.923088 5.581711 2.454225 4.769604 16 H 4.615461 6.008653 4.922410 3.723824 5.572465 17 C 4.230973 4.591408 2.660904 4.648464 5.316978 18 H 4.930828 5.557544 3.707431 4.934079 6.012831 19 H 4.870878 4.758377 2.436517 5.594820 5.930021 11 12 13 14 15 11 O 0.000000 12 S 1.447114 0.000000 13 O 2.606446 1.426572 0.000000 14 C 2.188166 3.180465 4.222750 0.000000 15 H 2.651601 3.906032 4.907443 1.083252 0.000000 16 H 2.162657 3.050307 4.321232 1.083655 1.809246 17 C 2.851628 2.300000 3.025380 2.895761 3.965115 18 H 2.759303 2.527978 3.622702 2.700470 3.727364 19 H 3.679425 2.758945 3.151510 3.979023 5.045415 16 17 18 19 16 H 0.000000 17 C 2.679523 0.000000 18 H 2.096262 1.084592 0.000000 19 H 3.712363 1.084027 1.804081 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 2.483687 -1.225349 0.214556 2 6 0 1.382193 -1.413201 -0.548468 3 6 0 0.477019 -0.311811 -0.874076 4 6 0 0.797020 1.010552 -0.333188 5 6 0 1.991533 1.137960 0.502399 6 6 0 2.798734 0.083148 0.755538 7 1 0 3.162268 -2.045905 0.448692 8 1 0 1.130838 -2.394835 -0.950013 9 1 0 2.205723 2.127515 0.906947 10 1 0 3.692338 0.177279 1.368939 11 8 0 -1.773579 1.131418 0.488968 12 16 0 -2.076620 -0.267023 0.272939 13 8 0 -1.861611 -1.396642 1.117238 14 6 0 -0.051933 2.065071 -0.486890 15 1 0 0.068700 2.990388 0.063264 16 1 0 -0.856023 2.101122 -1.212458 17 6 0 -0.695462 -0.552981 -1.543825 18 1 0 -1.244655 0.224978 -2.062964 19 1 0 -0.948499 -1.546718 -1.895355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6557372 0.8066142 0.6810471 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 340.5611979091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000652 -0.000170 0.001426 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540579640227E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.000140513 -0.000012233 -0.000067467 2 6 0.000007748 0.000200504 -0.000034468 3 6 0.000533707 -0.000466910 0.000214124 4 6 0.000487615 0.000679114 0.000191203 5 6 -0.000212997 -0.000257513 -0.000176177 6 6 -0.000094741 -0.000055183 -0.000044299 7 1 -0.000039127 0.000067758 0.000020403 8 1 0.000000457 0.000093217 0.000030788 9 1 -0.000009761 0.000038572 0.000039210 10 1 0.000067943 -0.000037207 -0.000015321 11 8 -0.001272556 -0.000504082 0.000841325 12 16 -0.002342112 0.001344866 0.003787732 13 8 0.000062403 -0.000051709 -0.000518593 14 6 0.001010019 0.000367304 -0.000504061 15 1 -0.000151712 -0.000136426 -0.000124892 16 1 -0.000012955 0.000148469 -0.000205633 17 6 0.002315373 -0.001528068 -0.003032877 18 1 -0.000059549 -0.000018284 -0.000259016 19 1 -0.000149241 0.000127813 -0.000141982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787732 RMS 0.000884418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003997266 RMS 0.000458405 Search for a local minimum. Step number 17 out of a maximum of 111 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 14 15 16 17 DE= -3.18D-05 DEPred=-2.63D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 5.0454D+00 2.0475D-01 Trust test= 1.21D+00 RLast= 6.83D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00362 0.01281 0.01369 0.01665 0.01919 Eigenvalues --- 0.02034 0.02091 0.02123 0.02125 0.02158 Eigenvalues --- 0.02180 0.03589 0.04137 0.04593 0.05755 Eigenvalues --- 0.07226 0.08640 0.09416 0.09846 0.11882 Eigenvalues --- 0.13002 0.15979 0.16003 0.16029 0.16102 Eigenvalues --- 0.17430 0.19777 0.22012 0.22480 0.22841 Eigenvalues --- 0.24069 0.31959 0.32388 0.32540 0.32774 Eigenvalues --- 0.34367 0.34901 0.34954 0.35046 0.35920 Eigenvalues --- 0.37685 0.40034 0.43145 0.44678 0.45215 Eigenvalues --- 0.47127 0.53941 0.66570 0.890461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-4.88942655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28160 -0.30077 0.01917 Iteration 1 RMS(Cart)= 0.00288222 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55692 -0.00021 0.00015 -0.00080 -0.00064 2.55628 R2 2.74113 -0.00014 0.00015 -0.00027 -0.00011 2.74102 R3 2.06024 -0.00006 0.00002 -0.00020 -0.00018 2.06006 R4 2.76341 -0.00027 0.00026 -0.00082 -0.00056 2.76285 R5 2.05973 -0.00010 -0.00006 -0.00029 -0.00035 2.05938 R6 2.76676 0.00052 -0.00004 0.00090 0.00086 2.76762 R7 2.59205 0.00046 -0.00024 0.00158 0.00134 2.59340 R8 2.76527 -0.00034 0.00008 -0.00088 -0.00080 2.76447 R9 2.57472 0.00019 0.00038 -0.00040 -0.00002 2.57470 R10 2.55517 -0.00006 -0.00007 -0.00024 -0.00031 2.55486 R11 2.06037 0.00004 -0.00026 0.00013 -0.00013 2.06024 R12 2.05594 0.00004 -0.00001 0.00008 0.00007 2.05601 R13 2.73465 -0.00010 -0.00014 -0.00003 -0.00017 2.73448 R14 4.13503 0.00164 0.00000 0.00000 0.00000 4.13503 R15 2.69583 -0.00035 0.00014 -0.00033 -0.00019 2.69564 R16 4.34637 0.00400 0.00000 0.00000 0.00000 4.34637 R17 2.04705 -0.00016 0.00017 -0.00040 -0.00023 2.04682 R18 2.04781 0.00010 -0.00037 0.00024 -0.00013 2.04768 R19 2.04958 0.00019 -0.00032 0.00049 0.00016 2.04974 R20 2.04851 -0.00010 0.00045 -0.00029 0.00016 2.04867 A1 2.10873 0.00005 -0.00001 0.00018 0.00017 2.10890 A2 2.12153 0.00002 0.00051 0.00002 0.00053 2.12206 A3 2.05292 -0.00007 -0.00051 -0.00019 -0.00070 2.05222 A4 2.12340 0.00003 -0.00019 0.00006 -0.00014 2.12326 A5 2.11825 -0.00001 0.00047 -0.00003 0.00044 2.11870 A6 2.04153 -0.00001 -0.00028 -0.00002 -0.00030 2.04123 A7 2.05184 -0.00006 0.00011 -0.00015 -0.00004 2.05181 A8 2.10065 0.00014 0.00021 0.00032 0.00054 2.10119 A9 2.12470 -0.00008 -0.00036 -0.00029 -0.00066 2.12404 A10 2.05783 -0.00007 0.00004 -0.00002 0.00002 2.05785 A11 2.11903 0.00006 -0.00051 -0.00035 -0.00087 2.11816 A12 2.10095 0.00001 0.00037 0.00049 0.00086 2.10181 A13 2.12504 0.00002 -0.00008 -0.00010 -0.00019 2.12485 A14 2.03897 0.00000 -0.00080 0.00018 -0.00062 2.03835 A15 2.11915 -0.00001 0.00088 -0.00007 0.00081 2.11996 A16 2.09929 0.00003 0.00013 0.00004 0.00017 2.09946 A17 2.05637 -0.00007 -0.00051 -0.00027 -0.00077 2.05560 A18 2.12750 0.00004 0.00038 0.00022 0.00060 2.12810 A19 2.10659 -0.00011 -0.00099 -0.00162 -0.00263 2.10396 A20 2.27221 0.00035 0.00049 0.00199 0.00248 2.27468 A21 1.68335 -0.00009 0.00130 0.00111 0.00240 1.68575 A22 1.85307 -0.00039 -0.00238 -0.00320 -0.00558 1.84749 A23 1.68072 0.00031 -0.00015 0.00111 0.00095 1.68167 A24 2.13465 0.00005 -0.00035 0.00088 0.00053 2.13517 A25 2.16957 0.00009 -0.00009 0.00005 -0.00005 2.16952 A26 1.79835 -0.00037 -0.00229 -0.00133 -0.00362 1.79473 A27 1.29634 0.00020 0.00303 0.00175 0.00479 1.30113 A28 1.97606 -0.00015 0.00041 -0.00108 -0.00067 1.97540 A29 1.67675 -0.00023 -0.00008 -0.00058 -0.00066 1.67609 A30 2.14175 -0.00004 0.00020 -0.00045 -0.00025 2.14149 A31 2.11653 0.00017 -0.00046 0.00129 0.00083 2.11736 A32 1.55563 0.00007 0.00133 0.00188 0.00321 1.55883 A33 1.80282 0.00018 -0.00213 0.00007 -0.00206 1.80077 A34 1.96506 -0.00014 0.00062 -0.00136 -0.00074 1.96431 D1 0.01422 -0.00001 0.00038 -0.00037 0.00001 0.01423 D2 -3.12923 -0.00005 0.00072 0.00026 0.00098 -3.12824 D3 -3.13170 0.00001 0.00020 -0.00061 -0.00040 -3.13210 D4 0.00804 -0.00002 0.00054 0.00002 0.00056 0.00861 D5 -0.00049 0.00006 0.00089 0.00113 0.00203 0.00154 D6 3.13360 0.00003 0.00111 0.00088 0.00199 3.13559 D7 -3.13793 0.00004 0.00106 0.00136 0.00242 -3.13550 D8 -0.00383 0.00001 0.00128 0.00111 0.00238 -0.00145 D9 -0.00944 -0.00007 -0.00166 -0.00096 -0.00261 -0.01205 D10 -3.03568 -0.00010 -0.00121 0.00019 -0.00102 -3.03670 D11 3.13393 -0.00004 -0.00198 -0.00156 -0.00354 3.13039 D12 0.10768 -0.00007 -0.00154 -0.00041 -0.00195 0.10573 D13 -0.00800 0.00012 0.00168 0.00153 0.00321 -0.00479 D14 -3.03869 0.00012 0.00276 0.00029 0.00305 -3.03564 D15 3.01656 0.00016 0.00127 0.00040 0.00168 3.01823 D16 -0.01413 0.00017 0.00234 -0.00083 0.00152 -0.01261 D17 1.84945 0.00019 -0.00167 -0.00032 -0.00199 1.84746 D18 -2.81273 0.00012 -0.00011 0.00148 0.00137 -2.81135 D19 -0.06309 0.00007 0.00112 -0.00044 0.00069 -0.06240 D20 -1.17188 0.00016 -0.00124 0.00086 -0.00038 -1.17226 D21 0.44912 0.00009 0.00032 0.00267 0.00299 0.45211 D22 -3.08442 0.00004 0.00155 0.00075 0.00230 -3.08212 D23 0.02173 -0.00008 -0.00050 -0.00083 -0.00134 0.02039 D24 -3.12755 -0.00002 -0.00121 -0.00011 -0.00132 -3.12887 D25 3.05361 -0.00008 -0.00162 0.00033 -0.00129 3.05232 D26 -0.09567 -0.00003 -0.00233 0.00105 -0.00128 -0.09695 D27 1.01197 0.00035 0.00060 0.00062 0.00122 1.01320 D28 2.92790 0.00013 -0.00246 0.00008 -0.00238 2.92552 D29 -0.30120 -0.00009 -0.00298 -0.00225 -0.00523 -0.30643 D30 -2.01600 0.00037 0.00172 -0.00061 0.00112 -2.01488 D31 -0.10007 0.00015 -0.00133 -0.00115 -0.00249 -0.10256 D32 2.95401 -0.00008 -0.00185 -0.00348 -0.00533 2.94868 D33 -0.01778 -0.00001 -0.00081 -0.00050 -0.00131 -0.01909 D34 3.13162 0.00001 -0.00102 -0.00023 -0.00126 3.13036 D35 3.13185 -0.00007 -0.00006 -0.00126 -0.00131 3.13053 D36 -0.00193 -0.00004 -0.00027 -0.00099 -0.00127 -0.00320 D37 1.80711 -0.00039 0.00321 -0.00461 -0.00141 1.80570 D38 -0.24439 0.00006 0.00502 -0.00230 0.00272 -0.24167 D39 -0.69467 0.00000 -0.00543 0.00152 -0.00390 -0.69857 D40 -2.88110 -0.00005 -0.00430 0.00058 -0.00373 -2.88483 D41 1.46813 0.00000 -0.00566 0.00118 -0.00446 1.46366 D42 1.11642 0.00002 -0.00260 0.00171 -0.00089 1.11552 D43 -1.02711 0.00006 -0.00295 0.00197 -0.00098 -1.02809 D44 -2.99980 0.00017 -0.00375 0.00290 -0.00084 -3.00064 D45 -1.24238 -0.00015 -0.00276 0.00032 -0.00244 -1.24482 D46 2.89728 -0.00011 -0.00311 0.00058 -0.00253 2.89475 D47 0.92459 0.00000 -0.00391 0.00151 -0.00239 0.92220 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.011929 0.001800 NO RMS Displacement 0.002883 0.001200 NO Predicted change in Energy=-6.408930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.608133 -0.575914 0.507882 2 6 0 1.523275 -1.105619 -0.102333 3 6 0 0.456888 -0.262017 -0.639644 4 6 0 0.594579 1.187409 -0.481064 5 6 0 1.783021 1.690997 0.207466 6 6 0 2.744531 0.859298 0.667477 7 1 0 3.406781 -1.205607 0.900362 8 1 0 1.405569 -2.183021 -0.216209 9 1 0 1.861042 2.771930 0.326208 10 1 0 3.634511 1.231177 1.170839 11 8 0 -1.938411 1.175837 0.461247 12 16 0 -2.037968 -0.257837 0.630207 13 8 0 -1.629093 -1.090288 1.714028 14 6 0 -0.406498 2.038430 -0.841536 15 1 0 -0.409174 3.083447 -0.556754 16 1 0 -1.227153 1.772959 -1.497440 17 6 0 -0.688121 -0.826815 -1.142975 18 1 0 -1.360122 -0.295419 -1.808226 19 1 0 -0.804624 -1.902747 -1.206961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352726 0.000000 3 C 2.458292 1.462036 0.000000 4 C 2.853370 2.502777 1.464562 0.000000 5 C 2.431038 2.825687 2.508083 1.462897 0.000000 6 C 1.450485 2.438232 2.863428 2.459491 1.351975 7 H 1.090134 2.136116 3.458880 3.942505 3.392199 8 H 2.133837 1.089778 2.183930 3.476730 3.915352 9 H 3.434998 3.915753 3.479849 2.183191 1.090231 10 H 2.181408 3.396896 3.950286 3.460040 2.137179 11 O 4.872563 4.184010 3.002806 2.702615 3.765481 12 S 4.658583 3.733337 2.799437 3.202181 4.310060 13 O 4.435477 3.638245 3.252249 3.866659 4.652719 14 C 4.212329 3.762378 2.465410 1.362473 2.452571 15 H 4.860918 4.635638 3.456742 2.146675 2.707152 16 H 4.924220 4.218696 2.777217 2.166703 3.460429 17 C 3.695074 2.459866 1.372366 2.478013 3.777514 18 H 4.603269 3.446806 2.160608 2.789444 4.229445 19 H 4.043276 2.697170 2.145986 3.468971 4.648817 6 7 8 9 10 6 C 0.000000 7 H 2.180972 0.000000 8 H 3.439393 2.491369 0.000000 9 H 2.134287 4.305782 5.005318 0.000000 10 H 1.087994 2.462302 4.306835 2.496500 0.000000 11 O 4.698157 5.868150 4.787805 4.123299 5.618188 12 S 4.911383 5.533222 4.034935 4.947139 5.889521 13 O 4.901504 5.102488 3.758864 5.387375 5.778389 14 C 3.687337 5.300856 4.636299 2.653937 4.585963 15 H 4.048635 5.922895 5.580766 2.455717 4.771464 16 H 4.614751 6.007883 4.921642 3.722981 5.572164 17 C 4.231291 4.592052 2.661152 4.648408 5.317350 18 H 4.930584 5.557721 3.707642 4.933592 6.012627 19 H 4.872259 4.760541 2.438257 5.595443 5.931385 11 12 13 14 15 11 O 0.000000 12 S 1.447024 0.000000 13 O 2.607768 1.426471 0.000000 14 C 2.188166 3.178138 4.220725 0.000000 15 H 2.648371 3.902054 4.905580 1.083130 0.000000 16 H 2.167695 3.050973 4.321257 1.083587 1.808690 17 C 2.854360 2.300000 3.019489 2.894789 3.963789 18 H 2.765777 2.531175 3.620833 2.700137 3.726556 19 H 3.680499 2.757183 3.141977 3.978054 5.043935 16 17 18 19 16 H 0.000000 17 C 2.678624 0.000000 18 H 2.095818 1.084678 0.000000 19 H 3.711297 1.084111 1.803774 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 2.482002 -1.225752 0.215636 2 6 0 1.380072 -1.414049 -0.546047 3 6 0 0.476542 -0.312366 -0.873886 4 6 0 0.797176 1.010619 -0.333660 5 6 0 1.992604 1.138499 0.499805 6 6 0 2.799371 0.083590 0.753044 7 1 0 3.159646 -2.046270 0.452152 8 1 0 1.126281 -2.396219 -0.944230 9 1 0 2.207308 2.128667 0.902388 10 1 0 3.694717 0.177503 1.364000 11 8 0 -1.772867 1.132374 0.493493 12 16 0 -2.076149 -0.265434 0.274335 13 8 0 -1.858550 -1.399621 1.111647 14 6 0 -0.052926 2.064245 -0.487063 15 1 0 0.065778 2.989371 0.063591 16 1 0 -0.854937 2.100906 -1.214796 17 6 0 -0.696910 -0.552751 -1.543672 18 1 0 -1.243906 0.225279 -2.065198 19 1 0 -0.952735 -1.546524 -1.893338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6561066 0.8073450 0.6812069 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 340.5908632000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000221 0.000057 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.541411001171E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.000198675 0.000125712 0.000111283 2 6 -0.000323288 0.000040729 -0.000175171 3 6 -0.000218491 -0.000337302 -0.000041018 4 6 0.000253594 0.000120625 -0.000020103 5 6 -0.000279160 -0.000071044 -0.000116326 6 6 0.000128121 -0.000096835 0.000066413 7 1 -0.000002609 -0.000021663 0.000014958 8 1 0.000030850 -0.000039676 -0.000001193 9 1 0.000079769 0.000083564 0.000068356 10 1 0.000032603 0.000028924 -0.000006063 11 8 -0.001075166 -0.000505495 0.000709110 12 16 -0.002320445 0.001224776 0.003547803 13 8 0.000019439 0.000012946 -0.000351101 14 6 0.000962820 0.000480083 -0.000580303 15 1 -0.000089670 -0.000070089 -0.000097213 16 1 -0.000122905 0.000056201 -0.000063069 17 6 0.002782321 -0.001224923 -0.002819105 18 1 -0.000039827 0.000000228 -0.000115562 19 1 -0.000016630 0.000193237 -0.000131696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547803 RMS 0.000847125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003913069 RMS 0.000431563 Search for a local minimum. Step number 18 out of a maximum of 111 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 14 15 16 17 18 DE= -8.31D-06 DEPred=-6.41D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D+00 5.7490D-02 Trust test= 1.30D+00 RLast= 1.92D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00364 0.01315 0.01351 0.01675 0.01893 Eigenvalues --- 0.02032 0.02093 0.02117 0.02124 0.02156 Eigenvalues --- 0.02186 0.03466 0.04120 0.04594 0.05774 Eigenvalues --- 0.06523 0.07831 0.09122 0.09892 0.10975 Eigenvalues --- 0.12848 0.15984 0.16006 0.16010 0.16252 Eigenvalues --- 0.17138 0.19317 0.22008 0.22489 0.22859 Eigenvalues --- 0.24060 0.31910 0.32204 0.32486 0.32619 Eigenvalues --- 0.34173 0.34841 0.34993 0.35117 0.35444 Eigenvalues --- 0.38164 0.40803 0.42954 0.44428 0.45315 Eigenvalues --- 0.52682 0.54525 0.66751 0.883711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.26616155D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41157 -0.22821 -0.37635 0.19298 Iteration 1 RMS(Cart)= 0.00173017 RMS(Int)= 0.00001684 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00001656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001656 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55628 0.00025 0.00005 0.00041 0.00046 2.55674 R2 2.74102 -0.00004 0.00015 -0.00017 -0.00003 2.74099 R3 2.06006 0.00002 -0.00005 0.00005 0.00001 2.06006 R4 2.76285 -0.00012 -0.00014 -0.00030 -0.00044 2.76241 R5 2.05938 0.00004 -0.00015 0.00018 0.00003 2.05942 R6 2.76762 0.00023 0.00089 -0.00012 0.00077 2.76839 R7 2.59340 -0.00030 -0.00013 -0.00042 -0.00056 2.59284 R8 2.76447 -0.00004 -0.00029 -0.00017 -0.00046 2.76402 R9 2.57470 0.00023 0.00027 -0.00007 0.00019 2.57489 R10 2.55486 0.00015 -0.00009 0.00037 0.00028 2.55514 R11 2.06024 0.00010 0.00003 0.00023 0.00026 2.06050 R12 2.05601 0.00003 0.00013 0.00000 0.00013 2.05614 R13 2.73448 -0.00013 -0.00031 -0.00001 -0.00031 2.73417 R14 4.13503 0.00144 0.00000 0.00000 0.00000 4.13503 R15 2.69564 -0.00027 -0.00039 -0.00012 -0.00051 2.69513 R16 4.34637 0.00391 0.00000 0.00000 0.00000 4.34637 R17 2.04682 -0.00009 -0.00037 -0.00003 -0.00040 2.04642 R18 2.04768 0.00012 0.00016 0.00021 0.00037 2.04806 R19 2.04974 0.00010 0.00034 0.00010 0.00044 2.05019 R20 2.04867 -0.00018 -0.00018 -0.00038 -0.00056 2.04811 A1 2.10890 -0.00001 0.00006 -0.00010 -0.00004 2.10887 A2 2.12206 -0.00001 0.00048 -0.00028 0.00019 2.12225 A3 2.05222 0.00002 -0.00054 0.00038 -0.00016 2.05206 A4 2.12326 0.00003 -0.00015 0.00019 0.00005 2.12331 A5 2.11870 -0.00005 0.00023 -0.00030 -0.00008 2.11862 A6 2.04123 0.00002 -0.00008 0.00012 0.00003 2.04126 A7 2.05181 -0.00002 0.00007 -0.00010 -0.00002 2.05179 A8 2.10119 0.00001 0.00089 -0.00045 0.00042 2.10161 A9 2.12404 0.00001 -0.00090 0.00044 -0.00044 2.12360 A10 2.05785 -0.00002 -0.00017 0.00007 -0.00009 2.05775 A11 2.11816 0.00007 -0.00085 0.00026 -0.00058 2.11758 A12 2.10181 -0.00005 0.00104 -0.00047 0.00055 2.10237 A13 2.12485 0.00005 0.00006 0.00010 0.00017 2.12502 A14 2.03835 0.00007 -0.00038 0.00062 0.00023 2.03858 A15 2.11996 -0.00012 0.00032 -0.00073 -0.00040 2.11956 A16 2.09946 -0.00003 0.00010 -0.00018 -0.00009 2.09937 A17 2.05560 0.00003 -0.00053 0.00040 -0.00013 2.05547 A18 2.12810 0.00000 0.00044 -0.00022 0.00021 2.12832 A19 2.10396 -0.00004 -0.00142 -0.00076 -0.00208 2.10188 A20 2.27468 0.00024 0.00197 0.00061 0.00257 2.27725 A21 1.68575 -0.00022 0.00011 0.00102 0.00120 1.68696 A22 1.84749 -0.00020 -0.00237 -0.00172 -0.00412 1.84336 A23 1.68167 0.00026 0.00087 0.00032 0.00123 1.68290 A24 2.13517 0.00007 0.00066 0.00023 0.00089 2.13607 A25 2.16952 0.00003 0.00014 0.00011 0.00026 2.16978 A26 1.79473 -0.00032 -0.00081 -0.00061 -0.00143 1.79330 A27 1.30113 0.00009 0.00123 0.00000 0.00122 1.30235 A28 1.97540 -0.00010 -0.00093 -0.00033 -0.00127 1.97412 A29 1.67609 -0.00011 -0.00074 -0.00017 -0.00089 1.67520 A30 2.14149 -0.00002 -0.00022 -0.00003 -0.00024 2.14126 A31 2.11736 0.00007 0.00104 0.00007 0.00110 2.11846 A32 1.55883 -0.00003 0.00125 0.00040 0.00165 1.56048 A33 1.80077 0.00019 -0.00012 0.00056 0.00043 1.80120 A34 1.96431 -0.00007 -0.00098 -0.00031 -0.00130 1.96301 D1 0.01423 -0.00001 -0.00057 0.00069 0.00012 0.01435 D2 -3.12824 -0.00006 0.00044 -0.00025 0.00020 -3.12805 D3 -3.13210 0.00002 -0.00059 0.00022 -0.00037 -3.13248 D4 0.00861 -0.00003 0.00042 -0.00071 -0.00029 0.00832 D5 0.00154 0.00004 0.00075 0.00009 0.00084 0.00238 D6 3.13559 0.00003 0.00128 -0.00039 0.00089 3.13648 D7 -3.13550 0.00001 0.00077 0.00054 0.00131 -3.13419 D8 -0.00145 0.00000 0.00130 0.00007 0.00136 -0.00009 D9 -0.01205 -0.00005 0.00016 -0.00071 -0.00055 -0.01260 D10 -3.03670 -0.00012 -0.00046 0.00034 -0.00012 -3.03682 D11 3.13039 0.00000 -0.00082 0.00019 -0.00063 3.12976 D12 0.10573 -0.00007 -0.00143 0.00124 -0.00019 0.10554 D13 -0.00479 0.00008 0.00009 -0.00001 0.00008 -0.00471 D14 -3.03564 0.00009 -0.00020 0.00147 0.00127 -3.03437 D15 3.01823 0.00015 0.00084 -0.00114 -0.00029 3.01794 D16 -0.01261 0.00016 0.00055 0.00034 0.00089 -0.01172 D17 1.84746 0.00021 -0.00027 -0.00062 -0.00091 1.84655 D18 -2.81135 0.00010 0.00071 -0.00026 0.00045 -2.81090 D19 -0.06240 0.00003 0.00002 -0.00120 -0.00119 -0.06358 D20 -1.17226 0.00014 -0.00098 0.00051 -0.00049 -1.17275 D21 0.45211 0.00003 0.00000 0.00087 0.00087 0.45298 D22 -3.08212 -0.00004 -0.00070 -0.00007 -0.00077 -3.08289 D23 0.02039 -0.00006 0.00009 0.00077 0.00086 0.02125 D24 -3.12887 -0.00002 0.00019 0.00034 0.00053 -3.12834 D25 3.05232 -0.00006 0.00026 -0.00065 -0.00039 3.05193 D26 -0.09695 -0.00002 0.00035 -0.00107 -0.00072 -0.09767 D27 1.01320 0.00032 0.00016 -0.00014 0.00004 1.01324 D28 2.92552 0.00014 0.00004 -0.00058 -0.00054 2.92498 D29 -0.30643 0.00004 -0.00190 -0.00034 -0.00225 -0.30868 D30 -2.01488 0.00033 -0.00005 0.00134 0.00130 -2.01358 D31 -0.10256 0.00015 -0.00018 0.00090 0.00072 -0.10184 D32 2.94868 0.00004 -0.00212 0.00114 -0.00099 2.94769 D33 -0.01909 0.00000 -0.00051 -0.00083 -0.00133 -0.02042 D34 3.13036 0.00001 -0.00105 -0.00033 -0.00138 3.12898 D35 3.13053 -0.00004 -0.00060 -0.00039 -0.00098 3.12955 D36 -0.00320 -0.00003 -0.00114 0.00011 -0.00103 -0.00424 D37 1.80570 -0.00023 -0.00446 -0.00079 -0.00524 1.80046 D38 -0.24167 0.00013 -0.00230 0.00030 -0.00202 -0.24370 D39 -0.69857 0.00010 0.00140 0.00010 0.00148 -0.69709 D40 -2.88483 0.00002 0.00057 -0.00008 0.00052 -2.88431 D41 1.46366 0.00005 0.00127 0.00014 0.00138 1.46505 D42 1.11552 0.00000 0.00302 -0.00061 0.00244 1.11796 D43 -1.02809 0.00003 0.00312 -0.00061 0.00253 -1.02556 D44 -3.00064 0.00009 0.00385 -0.00044 0.00342 -2.99722 D45 -1.24482 -0.00007 0.00181 -0.00105 0.00076 -1.24406 D46 2.89475 -0.00004 0.00191 -0.00106 0.00085 2.89561 D47 0.92220 0.00002 0.00264 -0.00088 0.00175 0.92395 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.012495 0.001800 NO RMS Displacement 0.001730 0.001200 NO Predicted change in Energy=-2.524991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.607618 -0.576166 0.508655 2 6 0 1.522492 -1.105891 -0.101606 3 6 0 0.456733 -0.262366 -0.639648 4 6 0 0.594662 1.187475 -0.481299 5 6 0 1.782713 1.690788 0.207592 6 6 0 2.744472 0.859072 0.667481 7 1 0 3.405845 -1.205796 0.902102 8 1 0 1.404394 -2.183347 -0.214727 9 1 0 1.860956 2.771798 0.326752 10 1 0 3.634984 1.230865 1.170112 11 8 0 -1.939542 1.176972 0.461812 12 16 0 -2.036242 -0.256666 0.631325 13 8 0 -1.622481 -1.091220 1.711313 14 6 0 -0.407126 2.037961 -0.841441 15 1 0 -0.411194 3.082882 -0.557130 16 1 0 -1.227261 1.772688 -1.498403 17 6 0 -0.688269 -0.826413 -1.143036 18 1 0 -1.359441 -0.294609 -1.809180 19 1 0 -0.806148 -1.901830 -1.208101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352969 0.000000 3 C 2.458329 1.461803 0.000000 4 C 2.853495 2.502911 1.464970 0.000000 5 C 2.431088 2.825727 2.508156 1.462655 0.000000 6 C 1.450470 2.438403 2.863557 2.459518 1.352121 7 H 1.090138 2.136453 3.458947 3.942625 3.392212 8 H 2.134025 1.089796 2.183755 3.476948 3.915406 9 H 3.435034 3.915932 3.480219 2.183238 1.090369 10 H 2.181368 3.397104 3.950474 3.460144 2.137494 11 O 4.873639 4.185042 3.004503 2.704026 3.766140 12 S 4.656454 3.731348 2.798273 3.200801 4.307730 13 O 4.427799 3.630117 3.246098 3.862088 4.647159 14 C 4.212494 3.762258 2.465456 1.362574 2.452833 15 H 4.861868 4.635996 3.456991 2.147106 2.708496 16 H 4.924601 4.218815 2.777542 2.167113 3.460790 17 C 3.695075 2.459705 1.372070 2.477812 3.777068 18 H 4.603172 3.446669 2.160401 2.788971 4.228747 19 H 4.044556 2.698224 2.146124 3.469050 4.649009 6 7 8 9 10 6 C 0.000000 7 H 2.180858 0.000000 8 H 3.439537 2.491731 0.000000 9 H 2.134296 4.305690 5.005508 0.000000 10 H 1.088062 2.462042 4.306989 2.496579 0.000000 11 O 4.699292 5.868952 4.788669 4.123772 5.619602 12 S 4.909318 5.530866 4.033098 4.944948 5.887770 13 O 4.895253 5.094312 3.750246 5.382774 5.772860 14 C 3.687709 5.301005 4.636142 2.654691 4.586546 15 H 4.050090 5.923842 5.580929 2.457780 4.773351 16 H 4.615237 6.008283 4.921752 3.723774 5.572788 17 C 4.231139 4.592199 2.661252 4.648219 5.317288 18 H 4.930206 5.557811 3.707882 4.933154 6.012281 19 H 4.873119 4.762174 2.439782 5.595714 5.932396 11 12 13 14 15 11 O 0.000000 12 S 1.446859 0.000000 13 O 2.608922 1.426203 0.000000 14 C 2.188166 3.176220 4.217276 0.000000 15 H 2.646996 3.899460 4.902671 1.082917 0.000000 16 H 2.169024 3.050979 4.319774 1.083785 1.807918 17 C 2.855656 2.300000 3.014993 2.893897 3.962656 18 H 2.767575 2.532896 3.619068 2.698945 3.724815 19 H 3.681333 2.757387 3.137908 3.976884 5.042529 16 17 18 19 16 H 0.000000 17 C 2.678082 0.000000 18 H 2.094701 1.084912 0.000000 19 H 3.709945 1.083813 1.802938 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 2.481839 -1.224189 0.215408 2 6 0 1.379561 -1.413328 -0.545995 3 6 0 0.475728 -0.312337 -0.874281 4 6 0 0.795795 1.011328 -0.334276 5 6 0 1.990929 1.139859 0.499087 6 6 0 2.798852 0.085565 0.751981 7 1 0 3.159725 -2.044299 0.452664 8 1 0 1.125973 -2.395890 -0.943386 9 1 0 2.205180 2.130134 0.902021 10 1 0 3.694874 0.180215 1.361952 11 8 0 -1.775201 1.132073 0.494675 12 16 0 -2.074662 -0.266505 0.276258 13 8 0 -1.851110 -1.402252 1.109419 14 6 0 -0.055976 2.063794 -0.487279 15 1 0 0.060814 2.989255 0.062804 16 1 0 -0.857624 2.100200 -1.215719 17 6 0 -0.697627 -0.552920 -1.543560 18 1 0 -1.244457 0.225171 -2.065659 19 1 0 -0.953997 -1.545925 -1.894082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6558974 0.8082647 0.6817420 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 340.6296978030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000254 -0.000452 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.541746554472E-02 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 -0.000003979 0.000061594 0.000012844 2 6 -0.000005007 0.000064152 -0.000027170 3 6 -0.000011053 0.000087730 0.000041336 4 6 -0.000023652 -0.000072198 0.000002989 5 6 -0.000059361 -0.000021013 -0.000049392 6 6 0.000030711 -0.000059674 0.000016594 7 1 -0.000022360 -0.000037550 -0.000016686 8 1 0.000038278 -0.000033076 0.000006820 9 1 0.000060001 0.000025940 0.000038539 10 1 -0.000028793 0.000035499 -0.000006737 11 8 -0.000925852 -0.000494029 0.000724963 12 16 -0.002425573 0.001141840 0.003274840 13 8 0.000013988 0.000000843 -0.000098258 14 6 0.000982760 0.000415651 -0.000728149 15 1 -0.000012477 0.000005550 -0.000014459 16 1 -0.000062628 -0.000008982 0.000032083 17 6 0.002471493 -0.001151973 -0.003153398 18 1 -0.000034237 0.000002844 -0.000004825 19 1 0.000017741 0.000036853 -0.000051937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003274840 RMS 0.000823509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003920344 RMS 0.000423805 Search for a local minimum. Step number 19 out of a maximum of 111 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 14 15 16 17 18 19 DE= -3.36D-06 DEPred=-2.52D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 5.0454D+00 3.5590D-02 Trust test= 1.33D+00 RLast= 1.19D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00354 0.01321 0.01458 0.01686 0.01943 Eigenvalues --- 0.02037 0.02091 0.02097 0.02126 0.02155 Eigenvalues --- 0.02203 0.03465 0.04110 0.04685 0.05271 Eigenvalues --- 0.05777 0.07502 0.09002 0.09913 0.10605 Eigenvalues --- 0.12809 0.15489 0.15989 0.16008 0.16175 Eigenvalues --- 0.17056 0.18972 0.22000 0.22458 0.22874 Eigenvalues --- 0.24043 0.31733 0.32002 0.32518 0.32610 Eigenvalues --- 0.34324 0.34808 0.35012 0.35066 0.35446 Eigenvalues --- 0.38339 0.41024 0.43578 0.45158 0.45343 Eigenvalues --- 0.53465 0.55181 0.67809 0.876631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.23201855D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22952 -0.17912 -0.13602 0.09463 -0.00900 Iteration 1 RMS(Cart)= 0.00058802 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55674 -0.00003 0.00002 -0.00004 -0.00002 2.55673 R2 2.74099 -0.00005 -0.00006 -0.00006 -0.00012 2.74087 R3 2.06006 0.00000 -0.00001 0.00000 -0.00001 2.06005 R4 2.76241 -0.00001 -0.00021 0.00013 -0.00007 2.76233 R5 2.05942 0.00003 0.00001 0.00009 0.00009 2.05951 R6 2.76839 0.00001 0.00022 -0.00028 -0.00005 2.76834 R7 2.59284 0.00001 0.00002 0.00011 0.00013 2.59297 R8 2.76402 0.00001 -0.00017 0.00005 -0.00012 2.76390 R9 2.57489 0.00005 -0.00007 -0.00003 -0.00011 2.57478 R10 2.55514 -0.00001 0.00007 -0.00006 0.00001 2.55515 R11 2.06050 0.00003 0.00013 0.00001 0.00014 2.06064 R12 2.05614 -0.00001 0.00003 -0.00007 -0.00004 2.05610 R13 2.73417 -0.00009 -0.00004 -0.00025 -0.00028 2.73389 R14 4.13503 0.00140 0.00000 0.00000 0.00000 4.13503 R15 2.69513 -0.00007 -0.00016 -0.00004 -0.00020 2.69493 R16 4.34637 0.00392 0.00000 0.00000 0.00000 4.34637 R17 2.04642 0.00000 -0.00015 0.00008 -0.00007 2.04634 R18 2.04806 0.00003 0.00018 -0.00001 0.00018 2.04823 R19 2.05019 0.00003 0.00020 -0.00001 0.00019 2.05038 R20 2.04811 -0.00004 -0.00025 0.00004 -0.00021 2.04790 A1 2.10887 0.00000 0.00000 -0.00002 -0.00002 2.10885 A2 2.12225 -0.00005 -0.00008 -0.00018 -0.00026 2.12199 A3 2.05206 0.00005 0.00008 0.00020 0.00028 2.05234 A4 2.12331 0.00003 0.00006 0.00004 0.00010 2.12341 A5 2.11862 -0.00006 -0.00013 -0.00019 -0.00033 2.11829 A6 2.04126 0.00003 0.00007 0.00016 0.00023 2.04149 A7 2.05179 -0.00003 -0.00004 -0.00005 -0.00009 2.05169 A8 2.10161 0.00002 0.00005 0.00015 0.00020 2.10181 A9 2.12360 0.00002 -0.00002 -0.00003 -0.00004 2.12356 A10 2.05775 -0.00001 -0.00003 0.00005 0.00002 2.05777 A11 2.11758 0.00011 -0.00002 -0.00015 -0.00016 2.11741 A12 2.10237 -0.00010 0.00005 0.00013 0.00018 2.10254 A13 2.12502 0.00002 0.00005 0.00002 0.00007 2.12509 A14 2.03858 0.00006 0.00026 0.00018 0.00044 2.03902 A15 2.11956 -0.00008 -0.00031 -0.00020 -0.00051 2.11904 A16 2.09937 -0.00001 -0.00005 -0.00002 -0.00007 2.09930 A17 2.05547 0.00005 0.00008 0.00020 0.00028 2.05575 A18 2.12832 -0.00004 -0.00003 -0.00018 -0.00021 2.12811 A19 2.10188 0.00006 -0.00031 -0.00043 -0.00074 2.10114 A20 2.27725 0.00010 0.00055 0.00028 0.00083 2.27808 A21 1.68696 -0.00032 0.00003 0.00045 0.00048 1.68744 A22 1.84336 0.00002 -0.00053 -0.00080 -0.00133 1.84204 A23 1.68290 0.00027 0.00037 -0.00012 0.00025 1.68315 A24 2.13607 0.00002 0.00033 0.00000 0.00033 2.13640 A25 2.16978 -0.00001 0.00008 0.00006 0.00015 2.16993 A26 1.79330 -0.00029 0.00015 -0.00026 -0.00011 1.79319 A27 1.30235 0.00003 -0.00035 -0.00036 -0.00071 1.30164 A28 1.97412 -0.00001 -0.00043 0.00000 -0.00044 1.97368 A29 1.67520 -0.00010 -0.00020 -0.00019 -0.00040 1.67480 A30 2.14126 -0.00003 -0.00012 0.00012 0.00000 2.14125 A31 2.11846 0.00005 0.00042 -0.00006 0.00036 2.11882 A32 1.56048 -0.00007 0.00015 -0.00023 -0.00008 1.56040 A33 1.80120 0.00017 0.00060 0.00025 0.00086 1.80205 A34 1.96301 -0.00002 -0.00050 0.00002 -0.00049 1.96252 D1 0.01435 -0.00002 -0.00007 -0.00038 -0.00045 0.01389 D2 -3.12805 -0.00006 -0.00012 -0.00015 -0.00027 -3.12831 D3 -3.13248 0.00001 -0.00016 -0.00019 -0.00034 -3.13282 D4 0.00832 -0.00002 -0.00020 0.00005 -0.00016 0.00816 D5 0.00238 0.00003 0.00004 -0.00016 -0.00012 0.00225 D6 3.13648 0.00002 -0.00003 0.00012 0.00010 3.13658 D7 -3.13419 0.00000 0.00012 -0.00034 -0.00023 -3.13442 D8 -0.00009 -0.00001 0.00005 -0.00006 -0.00001 -0.00009 D9 -0.01260 -0.00004 0.00021 0.00059 0.00079 -0.01181 D10 -3.03682 -0.00010 0.00028 -0.00008 0.00019 -3.03662 D11 3.12976 0.00000 0.00025 0.00037 0.00061 3.13037 D12 0.10554 -0.00006 0.00032 -0.00030 0.00001 0.10555 D13 -0.00471 0.00008 -0.00029 -0.00028 -0.00057 -0.00528 D14 -3.03437 0.00006 -0.00034 -0.00059 -0.00092 -3.03529 D15 3.01794 0.00014 -0.00036 0.00041 0.00005 3.01799 D16 -0.01172 0.00013 -0.00040 0.00010 -0.00030 -0.01202 D17 1.84655 0.00020 0.00017 0.00064 0.00082 1.84737 D18 -2.81090 0.00004 0.00020 0.00026 0.00046 -2.81044 D19 -0.06358 0.00005 -0.00056 0.00049 -0.00007 -0.06365 D20 -1.17275 0.00014 0.00025 -0.00005 0.00020 -1.17256 D21 0.45298 -0.00002 0.00028 -0.00044 -0.00016 0.45282 D22 -3.08289 -0.00001 -0.00049 -0.00020 -0.00069 -3.08358 D23 0.02125 -0.00007 0.00027 -0.00024 0.00003 0.02128 D24 -3.12834 -0.00003 0.00040 -0.00017 0.00023 -3.12812 D25 3.05193 -0.00004 0.00031 0.00005 0.00036 3.05229 D26 -0.09767 0.00000 0.00044 0.00012 0.00056 -0.09711 D27 1.01324 0.00030 -0.00010 0.00054 0.00044 1.01368 D28 2.92498 0.00014 0.00046 0.00014 0.00060 2.92558 D29 -0.30868 0.00008 0.00009 0.00106 0.00114 -0.30753 D30 -2.01358 0.00028 -0.00014 0.00023 0.00009 -2.01349 D31 -0.10184 0.00012 0.00042 -0.00017 0.00025 -0.10159 D32 2.94769 0.00005 0.00004 0.00075 0.00079 2.94848 D33 -0.02042 0.00002 -0.00014 0.00047 0.00033 -0.02009 D34 3.12898 0.00003 -0.00007 0.00017 0.00010 3.12908 D35 3.12955 -0.00002 -0.00027 0.00039 0.00012 3.12967 D36 -0.00424 -0.00001 -0.00021 0.00009 -0.00012 -0.00435 D37 1.80046 -0.00014 -0.00214 0.00041 -0.00173 1.79873 D38 -0.24370 0.00010 -0.00174 0.00093 -0.00080 -0.24450 D39 -0.69709 0.00011 0.00168 -0.00122 0.00046 -0.69663 D40 -2.88431 0.00008 0.00115 -0.00110 0.00005 -2.88426 D41 1.46505 0.00003 0.00169 -0.00110 0.00059 1.46564 D42 1.11796 -0.00008 0.00121 -0.00048 0.00074 1.11870 D43 -1.02556 -0.00004 0.00133 -0.00056 0.00078 -1.02479 D44 -2.99722 -0.00002 0.00177 -0.00054 0.00122 -2.99600 D45 -1.24406 -0.00004 0.00081 -0.00066 0.00015 -1.24391 D46 2.89561 0.00000 0.00093 -0.00075 0.00018 2.89579 D47 0.92395 0.00002 0.00136 -0.00073 0.00063 0.92458 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002988 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-4.194036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.607658 -0.576200 0.508703 2 6 0 1.522658 -1.105888 -0.101795 3 6 0 0.456567 -0.262507 -0.639300 4 6 0 0.594553 1.187306 -0.481012 5 6 0 1.782541 1.690598 0.207872 6 6 0 2.744326 0.858954 0.667849 7 1 0 3.405807 -1.206065 0.901918 8 1 0 1.405100 -2.183420 -0.215229 9 1 0 1.861129 2.771615 0.327409 10 1 0 3.634669 1.231023 1.170534 11 8 0 -1.940089 1.177702 0.461620 12 16 0 -2.035969 -0.255782 0.631632 13 8 0 -1.620900 -1.090758 1.710649 14 6 0 -0.407105 2.037641 -0.841659 15 1 0 -0.411394 3.082736 -0.558137 16 1 0 -1.227640 1.772045 -1.498145 17 6 0 -0.688498 -0.826498 -1.142798 18 1 0 -1.359698 -0.294556 -1.808967 19 1 0 -0.806551 -1.901744 -1.208568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352961 0.000000 3 C 2.458355 1.461764 0.000000 4 C 2.853434 2.502784 1.464942 0.000000 5 C 2.430986 2.825556 2.508092 1.462594 0.000000 6 C 1.450404 2.438326 2.863592 2.459517 1.352125 7 H 1.090133 2.136288 3.458854 3.942572 3.392249 8 H 2.133865 1.089845 2.183909 3.476985 3.915290 9 H 3.434827 3.915841 3.480405 2.183528 1.090441 10 H 2.181473 3.397141 3.950501 3.460032 2.137359 11 O 4.874463 4.186029 3.005027 2.704266 3.766354 12 S 4.656292 3.731544 2.797865 3.200020 4.306853 13 O 4.426076 3.628655 3.244092 3.860206 4.645179 14 C 4.212415 3.762068 2.465270 1.362517 2.452856 15 H 4.862164 4.636095 3.456963 2.147215 2.708906 16 H 4.924551 4.218581 2.777331 2.167225 3.460970 17 C 3.695233 2.459869 1.372140 2.477819 3.777051 18 H 4.603350 3.446834 2.160547 2.788992 4.228728 19 H 4.045110 2.698805 2.146306 3.469101 4.649152 6 7 8 9 10 6 C 0.000000 7 H 2.180974 0.000000 8 H 3.439388 2.491198 0.000000 9 H 2.134059 4.305581 5.005476 0.000000 10 H 1.088042 2.462505 4.306940 2.495942 0.000000 11 O 4.699774 5.869822 4.790152 4.124055 5.619904 12 S 4.908683 5.530734 4.034095 4.944194 5.887031 13 O 4.893262 5.092654 3.749612 5.381060 5.770909 14 C 3.687742 5.300942 4.636147 2.655244 4.586446 15 H 4.050534 5.924239 5.581186 2.458730 4.773654 16 H 4.615385 6.008184 4.921676 3.724551 5.572844 17 C 4.231250 4.592197 2.661724 4.648497 5.317393 18 H 4.930337 5.557858 3.708357 4.933481 6.012363 19 H 4.873512 4.762571 2.440792 5.596072 5.932856 11 12 13 14 15 11 O 0.000000 12 S 1.446712 0.000000 13 O 2.609189 1.426094 0.000000 14 C 2.188166 3.175465 4.215977 0.000000 15 H 2.646878 3.898781 4.901872 1.082879 0.000000 16 H 2.168295 3.049824 4.318177 1.083878 1.807700 17 C 2.856126 2.300000 3.013531 2.893641 3.962414 18 H 2.767664 2.532858 3.617992 2.698566 3.724239 19 H 3.682040 2.758077 3.137306 3.976547 5.042246 16 17 18 19 16 H 0.000000 17 C 2.677568 0.000000 18 H 2.094013 1.085013 0.000000 19 H 3.709163 1.083704 1.802637 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 2.482374 -1.223120 0.215436 2 6 0 1.380279 -1.412891 -0.546062 3 6 0 0.475497 -0.312644 -0.874054 4 6 0 0.795007 1.011278 -0.334425 5 6 0 1.990073 1.140570 0.498810 6 6 0 2.798563 0.086772 0.751981 7 1 0 3.160588 -2.042998 0.452534 8 1 0 1.127693 -2.395736 -0.943526 9 1 0 2.204182 2.130897 0.901888 10 1 0 3.694448 0.182271 1.361985 11 8 0 -1.776268 1.131984 0.494445 12 16 0 -2.074259 -0.266891 0.276903 13 8 0 -1.848784 -1.402692 1.109287 14 6 0 -0.057150 2.063256 -0.488120 15 1 0 0.059081 2.989296 0.061031 16 1 0 -0.859339 2.098736 -1.216149 17 6 0 -0.697834 -0.553860 -1.543290 18 1 0 -1.245092 0.223990 -2.065508 19 1 0 -0.953843 -1.546698 -1.894215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6560213 0.8084510 0.6818907 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 340.6423272860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 -0.000063 -0.000221 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.541799388293E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 0.000012079 0.000033245 0.000013226 2 6 -0.000037529 -0.000002333 -0.000006534 3 6 -0.000045195 0.000014015 -0.000041370 4 6 -0.000020427 -0.000055685 -0.000016819 5 6 -0.000023895 0.000043258 -0.000006991 6 6 0.000035966 -0.000043931 0.000006935 7 1 -0.000002923 -0.000018642 -0.000009838 8 1 0.000009189 -0.000009883 -0.000002968 9 1 0.000012285 0.000001796 0.000006175 10 1 -0.000013660 0.000015771 0.000004808 11 8 -0.000892786 -0.000425558 0.000742544 12 16 -0.002474899 0.001035228 0.003206989 13 8 0.000015930 -0.000018050 -0.000000906 14 6 0.000884055 0.000465499 -0.000746157 15 1 0.000014786 0.000018603 0.000003322 16 1 -0.000009273 -0.000006834 0.000019437 17 6 0.002512550 -0.001039074 -0.003194537 18 1 -0.000006456 0.000000216 0.000029412 19 1 0.000030204 -0.000007640 -0.000006729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206989 RMS 0.000818482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003941664 RMS 0.000425769 Search for a local minimum. Step number 20 out of a maximum of 111 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 14 15 16 17 18 19 20 DE= -5.28D-07 DEPred=-4.19D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.63D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00376 0.01326 0.01373 0.01686 0.01916 Eigenvalues --- 0.02035 0.02089 0.02125 0.02132 0.02174 Eigenvalues --- 0.02275 0.03590 0.04143 0.04623 0.04764 Eigenvalues --- 0.05770 0.07282 0.08918 0.09802 0.10265 Eigenvalues --- 0.12586 0.14208 0.15994 0.16008 0.16077 Eigenvalues --- 0.17064 0.18630 0.22001 0.22504 0.22916 Eigenvalues --- 0.24045 0.31979 0.32108 0.32555 0.32595 Eigenvalues --- 0.34464 0.34873 0.35001 0.35059 0.36017 Eigenvalues --- 0.38449 0.41129 0.43329 0.44895 0.45581 Eigenvalues --- 0.53537 0.56657 0.67269 0.882371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.40707672D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16025 -0.09528 -0.12921 0.06024 0.00400 Iteration 1 RMS(Cart)= 0.00031625 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55673 0.00001 0.00007 -0.00005 0.00002 2.55675 R2 2.74087 -0.00001 -0.00002 -0.00004 -0.00006 2.74081 R3 2.06005 0.00001 0.00001 0.00000 0.00001 2.06006 R4 2.76233 -0.00001 -0.00001 -0.00005 -0.00005 2.76228 R5 2.05951 0.00001 0.00004 0.00000 0.00004 2.05955 R6 2.76834 0.00006 -0.00001 -0.00005 -0.00006 2.76828 R7 2.59297 -0.00008 -0.00010 -0.00007 -0.00017 2.59280 R8 2.76390 0.00002 0.00000 0.00000 0.00001 2.76391 R9 2.57478 0.00008 -0.00001 -0.00001 -0.00002 2.57476 R10 2.55515 0.00003 0.00004 0.00004 0.00008 2.55523 R11 2.06064 0.00000 0.00005 -0.00001 0.00004 2.06068 R12 2.05610 0.00000 0.00000 -0.00001 -0.00002 2.05609 R13 2.73389 0.00001 -0.00005 0.00017 0.00012 2.73401 R14 4.13503 0.00142 0.00000 0.00000 0.00000 4.13503 R15 2.69493 0.00001 -0.00006 0.00003 -0.00003 2.69490 R16 4.34637 0.00394 0.00000 0.00000 0.00000 4.34637 R17 2.04634 0.00002 -0.00003 0.00006 0.00004 2.04638 R18 2.04823 0.00000 0.00007 -0.00003 0.00004 2.04827 R19 2.05038 -0.00001 0.00005 -0.00004 0.00001 2.05039 R20 2.04790 0.00000 -0.00009 0.00006 -0.00003 2.04787 A1 2.10885 0.00001 -0.00002 0.00001 -0.00001 2.10884 A2 2.12199 -0.00002 -0.00007 -0.00011 -0.00018 2.12181 A3 2.05234 0.00002 0.00009 0.00010 0.00019 2.05253 A4 2.12341 0.00001 0.00003 0.00001 0.00004 2.12345 A5 2.11829 -0.00001 -0.00009 -0.00004 -0.00014 2.11815 A6 2.04149 0.00000 0.00006 0.00003 0.00009 2.04158 A7 2.05169 -0.00001 -0.00002 0.00000 -0.00002 2.05168 A8 2.10181 -0.00001 0.00002 -0.00017 -0.00015 2.10165 A9 2.12356 0.00003 0.00001 0.00015 0.00017 2.12372 A10 2.05777 -0.00001 -0.00001 0.00001 0.00001 2.05778 A11 2.11741 0.00013 0.00000 0.00012 0.00011 2.11753 A12 2.10254 -0.00011 0.00000 -0.00013 -0.00012 2.10242 A13 2.12509 0.00000 0.00004 -0.00003 0.00001 2.12510 A14 2.03902 0.00001 0.00014 0.00005 0.00019 2.03921 A15 2.11904 -0.00001 -0.00017 -0.00002 -0.00020 2.11885 A16 2.09930 0.00000 -0.00003 -0.00001 -0.00004 2.09927 A17 2.05575 0.00002 0.00009 0.00010 0.00019 2.05594 A18 2.12811 -0.00002 -0.00006 -0.00009 -0.00016 2.12795 A19 2.10114 0.00009 -0.00007 -0.00021 -0.00028 2.10085 A20 2.27808 0.00007 0.00013 0.00004 0.00018 2.27826 A21 1.68744 -0.00036 -0.00002 0.00031 0.00029 1.68773 A22 1.84204 0.00008 -0.00009 -0.00039 -0.00047 1.84157 A23 1.68315 0.00025 0.00006 0.00017 0.00023 1.68338 A24 2.13640 0.00001 0.00008 -0.00008 0.00000 2.13640 A25 2.16993 -0.00003 0.00005 0.00003 0.00008 2.17001 A26 1.79319 -0.00027 0.00016 -0.00004 0.00012 1.79331 A27 1.30164 0.00006 -0.00039 0.00000 -0.00039 1.30125 A28 1.97368 0.00001 -0.00012 0.00004 -0.00008 1.97360 A29 1.67480 -0.00007 -0.00008 0.00018 0.00010 1.67491 A30 2.14125 -0.00003 0.00000 0.00007 0.00007 2.14132 A31 2.11882 0.00003 0.00008 -0.00017 -0.00009 2.11873 A32 1.56040 -0.00008 -0.00013 -0.00024 -0.00037 1.56003 A33 1.80205 0.00013 0.00033 0.00013 0.00046 1.80251 A34 1.96252 0.00001 -0.00013 0.00007 -0.00005 1.96247 D1 0.01389 -0.00001 -0.00007 0.00004 -0.00004 0.01386 D2 -3.12831 -0.00005 -0.00010 -0.00004 -0.00015 -3.12846 D3 -3.13282 0.00002 -0.00006 0.00010 0.00005 -3.13277 D4 0.00816 -0.00002 -0.00009 0.00002 -0.00007 0.00810 D5 0.00225 0.00003 -0.00011 -0.00005 -0.00016 0.00209 D6 3.13658 0.00001 -0.00007 -0.00017 -0.00024 3.13634 D7 -3.13442 0.00000 -0.00012 -0.00011 -0.00024 -3.13466 D8 -0.00009 -0.00001 -0.00008 -0.00023 -0.00032 -0.00041 D9 -0.01181 -0.00005 0.00029 -0.00006 0.00023 -0.01158 D10 -3.03662 -0.00009 0.00011 0.00014 0.00024 -3.03638 D11 3.13037 -0.00001 0.00032 0.00002 0.00034 3.13071 D12 0.10555 -0.00006 0.00014 0.00021 0.00035 0.10590 D13 -0.00528 0.00008 -0.00032 0.00008 -0.00023 -0.00552 D14 -3.03529 0.00007 -0.00031 0.00007 -0.00024 -3.03553 D15 3.01799 0.00013 -0.00014 -0.00013 -0.00027 3.01772 D16 -0.01202 0.00012 -0.00012 -0.00015 -0.00027 -0.01229 D17 1.84737 0.00018 0.00023 0.00022 0.00045 1.84782 D18 -2.81044 0.00003 0.00002 0.00006 0.00008 -2.81036 D19 -0.06365 0.00006 -0.00015 0.00000 -0.00015 -0.06380 D20 -1.17256 0.00013 0.00004 0.00043 0.00048 -1.17208 D21 0.45282 -0.00001 -0.00017 0.00027 0.00010 0.45292 D22 -3.08358 0.00001 -0.00033 0.00021 -0.00012 -3.08370 D23 0.02128 -0.00007 0.00016 -0.00010 0.00005 0.02134 D24 -3.12812 -0.00003 0.00018 -0.00001 0.00016 -3.12795 D25 3.05229 -0.00004 0.00014 -0.00007 0.00007 3.05236 D26 -0.09711 -0.00001 0.00016 0.00002 0.00018 -0.09693 D27 1.01368 0.00029 -0.00001 0.00000 -0.00001 1.01367 D28 2.92558 0.00014 0.00025 0.00005 0.00030 2.92589 D29 -0.30753 0.00005 0.00042 -0.00011 0.00030 -0.30723 D30 -2.01349 0.00027 0.00000 -0.00003 -0.00003 -2.01352 D31 -0.10159 0.00012 0.00027 0.00002 0.00029 -0.10130 D32 2.94848 0.00003 0.00043 -0.00014 0.00029 2.94877 D33 -0.02009 0.00001 0.00006 0.00009 0.00015 -0.01994 D34 3.12908 0.00003 0.00002 0.00021 0.00023 3.12931 D35 3.12967 -0.00003 0.00004 -0.00001 0.00003 3.12970 D36 -0.00435 -0.00001 0.00000 0.00012 0.00012 -0.00423 D37 1.79873 -0.00009 -0.00058 -0.00002 -0.00060 1.79813 D38 -0.24450 0.00012 -0.00052 0.00020 -0.00032 -0.24482 D39 -0.69663 0.00012 0.00051 0.00001 0.00052 -0.69610 D40 -2.88426 0.00010 0.00035 0.00005 0.00040 -2.88386 D41 1.46564 0.00003 0.00056 0.00000 0.00056 1.46620 D42 1.11870 -0.00009 0.00038 -0.00039 -0.00001 1.11869 D43 -1.02479 -0.00005 0.00040 -0.00045 -0.00004 -1.02483 D44 -2.99600 -0.00005 0.00054 -0.00047 0.00007 -2.99593 D45 -1.24391 -0.00002 0.00028 -0.00042 -0.00015 -1.24406 D46 2.89579 0.00002 0.00030 -0.00048 -0.00018 2.89561 D47 0.92458 0.00002 0.00043 -0.00050 -0.00007 0.92450 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-9.815573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.353 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4504 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4618 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4649 -DE/DX = 0.0001 ! ! R7 R(3,17) 1.3721 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4626 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3625 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3521 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.088 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4467 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1882 -DE/DX = 0.0014 ! ! R15 R(12,13) 1.4261 -DE/DX = 0.0 ! ! R16 R(12,17) 2.3 -DE/DX = 0.0039 ! ! R17 R(14,15) 1.0829 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.085 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8281 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5811 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.5902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6624 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.369 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9686 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5535 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4246 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6708 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9016 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.3189 -DE/DX = 0.0001 ! ! A12 A(5,4,14) 120.4669 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 121.7587 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.8275 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4122 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2812 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7858 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.9316 -DE/DX = 0.0 ! ! A19 A(12,11,14) 120.3862 -DE/DX = 0.0001 ! ! A20 A(11,12,13) 130.5244 -DE/DX = 0.0001 ! ! A21 A(11,12,17) 96.6831 -DE/DX = -0.0004 ! ! A22 A(13,12,17) 105.5411 -DE/DX = 0.0001 ! ! A23 A(4,14,11) 96.4373 -DE/DX = 0.0002 ! ! A24 A(4,14,15) 122.4067 -DE/DX = 0.0 ! ! A25 A(4,14,16) 124.3278 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.7422 -DE/DX = -0.0003 ! ! A27 A(11,14,16) 74.5785 -DE/DX = 0.0001 ! ! A28 A(15,14,16) 113.0836 -DE/DX = 0.0 ! ! A29 A(3,17,12) 95.9591 -DE/DX = -0.0001 ! ! A30 A(3,17,18) 122.6848 -DE/DX = 0.0 ! ! A31 A(3,17,19) 121.3993 -DE/DX = 0.0 ! ! A32 A(12,17,18) 89.4044 -DE/DX = -0.0001 ! ! A33 A(12,17,19) 103.25 -DE/DX = 0.0001 ! ! A34 A(18,17,19) 112.4444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.796 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.239 -DE/DX = -0.0001 ! ! D3 D(7,1,2,3) -179.4973 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4677 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1292 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7128 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5889 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0053 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6764 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.9858 -DE/DX = -0.0001 ! ! D11 D(8,2,3,4) 179.3571 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.0478 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) -0.3026 -DE/DX = 0.0001 ! ! D14 D(2,3,4,14) -173.9094 -DE/DX = 0.0001 ! ! D15 D(17,3,4,5) 172.9182 -DE/DX = 0.0001 ! ! D16 D(17,3,4,14) -0.6886 -DE/DX = 0.0001 ! ! D17 D(2,3,17,12) 105.8462 -DE/DX = 0.0002 ! ! D18 D(2,3,17,18) -161.0264 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -3.6471 -DE/DX = 0.0001 ! ! D20 D(4,3,17,12) -67.1827 -DE/DX = 0.0001 ! ! D21 D(4,3,17,18) 25.9447 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -176.676 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.2195 -DE/DX = -0.0001 ! ! D24 D(3,4,5,9) -179.2278 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 174.8832 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -5.5641 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 58.0796 -DE/DX = 0.0003 ! ! D28 D(3,4,14,15) 167.6235 -DE/DX = 0.0001 ! ! D29 D(3,4,14,16) -17.6203 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -115.3646 -DE/DX = 0.0003 ! ! D31 D(5,4,14,15) -5.8206 -DE/DX = 0.0001 ! ! D32 D(5,4,14,16) 168.9355 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.151 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.283 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.3167 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.2493 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 103.0596 -DE/DX = -0.0001 ! ! D38 D(14,11,12,17) -14.0087 -DE/DX = 0.0001 ! ! D39 D(12,11,14,4) -39.9137 -DE/DX = 0.0001 ! ! D40 D(12,11,14,15) -165.2558 -DE/DX = 0.0001 ! ! D41 D(12,11,14,16) 83.9747 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 64.0968 -DE/DX = -0.0001 ! ! D43 D(11,12,17,18) -58.7159 -DE/DX = -0.0001 ! ! D44 D(11,12,17,19) -171.6581 -DE/DX = -0.0001 ! ! D45 D(13,12,17,3) -71.2709 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 165.9164 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 52.9743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.607658 -0.576200 0.508703 2 6 0 1.522658 -1.105888 -0.101795 3 6 0 0.456567 -0.262507 -0.639300 4 6 0 0.594553 1.187306 -0.481012 5 6 0 1.782541 1.690598 0.207872 6 6 0 2.744326 0.858954 0.667849 7 1 0 3.405807 -1.206065 0.901918 8 1 0 1.405100 -2.183420 -0.215229 9 1 0 1.861129 2.771615 0.327409 10 1 0 3.634669 1.231023 1.170534 11 8 0 -1.940089 1.177702 0.461620 12 16 0 -2.035969 -0.255782 0.631632 13 8 0 -1.620900 -1.090758 1.710649 14 6 0 -0.407105 2.037641 -0.841659 15 1 0 -0.411394 3.082736 -0.558137 16 1 0 -1.227640 1.772045 -1.498145 17 6 0 -0.688498 -0.826498 -1.142798 18 1 0 -1.359698 -0.294556 -1.808967 19 1 0 -0.806551 -1.901744 -1.208568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352961 0.000000 3 C 2.458355 1.461764 0.000000 4 C 2.853434 2.502784 1.464942 0.000000 5 C 2.430986 2.825556 2.508092 1.462594 0.000000 6 C 1.450404 2.438326 2.863592 2.459517 1.352125 7 H 1.090133 2.136288 3.458854 3.942572 3.392249 8 H 2.133865 1.089845 2.183909 3.476985 3.915290 9 H 3.434827 3.915841 3.480405 2.183528 1.090441 10 H 2.181473 3.397141 3.950501 3.460032 2.137359 11 O 4.874463 4.186029 3.005027 2.704266 3.766354 12 S 4.656292 3.731544 2.797865 3.200020 4.306853 13 O 4.426076 3.628655 3.244092 3.860206 4.645179 14 C 4.212415 3.762068 2.465270 1.362517 2.452856 15 H 4.862164 4.636095 3.456963 2.147215 2.708906 16 H 4.924551 4.218581 2.777331 2.167225 3.460970 17 C 3.695233 2.459869 1.372140 2.477819 3.777051 18 H 4.603350 3.446834 2.160547 2.788992 4.228728 19 H 4.045110 2.698805 2.146306 3.469101 4.649152 6 7 8 9 10 6 C 0.000000 7 H 2.180974 0.000000 8 H 3.439388 2.491198 0.000000 9 H 2.134059 4.305581 5.005476 0.000000 10 H 1.088042 2.462505 4.306940 2.495942 0.000000 11 O 4.699774 5.869822 4.790152 4.124055 5.619904 12 S 4.908683 5.530734 4.034095 4.944194 5.887031 13 O 4.893262 5.092654 3.749612 5.381060 5.770909 14 C 3.687742 5.300942 4.636147 2.655244 4.586446 15 H 4.050534 5.924239 5.581186 2.458730 4.773654 16 H 4.615385 6.008184 4.921676 3.724551 5.572844 17 C 4.231250 4.592197 2.661724 4.648497 5.317393 18 H 4.930337 5.557858 3.708357 4.933481 6.012363 19 H 4.873512 4.762571 2.440792 5.596072 5.932856 11 12 13 14 15 11 O 0.000000 12 S 1.446712 0.000000 13 O 2.609189 1.426094 0.000000 14 C 2.188166 3.175465 4.215977 0.000000 15 H 2.646878 3.898781 4.901872 1.082879 0.000000 16 H 2.168295 3.049824 4.318177 1.083878 1.807700 17 C 2.856126 2.300000 3.013531 2.893641 3.962414 18 H 2.767664 2.532858 3.617992 2.698566 3.724239 19 H 3.682040 2.758077 3.137306 3.976547 5.042246 16 17 18 19 16 H 0.000000 17 C 2.677568 0.000000 18 H 2.094013 1.085013 0.000000 19 H 3.709163 1.083704 1.802637 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 2.482374 -1.223120 0.215436 2 6 0 1.380279 -1.412891 -0.546062 3 6 0 0.475497 -0.312644 -0.874054 4 6 0 0.795007 1.011278 -0.334425 5 6 0 1.990073 1.140570 0.498810 6 6 0 2.798563 0.086772 0.751981 7 1 0 3.160588 -2.042998 0.452534 8 1 0 1.127693 -2.395736 -0.943526 9 1 0 2.204182 2.130897 0.901888 10 1 0 3.694448 0.182271 1.361985 11 8 0 -1.776268 1.131984 0.494445 12 16 0 -2.074259 -0.266891 0.276903 13 8 0 -1.848784 -1.402692 1.109287 14 6 0 -0.057150 2.063256 -0.488120 15 1 0 0.059081 2.989296 0.061031 16 1 0 -0.859339 2.098736 -1.216149 17 6 0 -0.697834 -0.553860 -1.543290 18 1 0 -1.245092 0.223990 -2.065508 19 1 0 -0.953843 -1.546698 -1.894215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6560213 0.8084510 0.6818907 ********************************************************************** 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 -- -1.16710 -1.09767 -1.08141 -1.01728 -0.99157 Alpha occ. eigenvalues -- -0.90452 -0.84680 -0.77375 -0.74401 -0.71347 Alpha occ. eigenvalues -- -0.63384 -0.61152 -0.59286 -0.56199 -0.54040 Alpha occ. eigenvalues -- -0.53473 -0.52837 -0.51732 -0.51004 -0.49679 Alpha occ. eigenvalues -- -0.47976 -0.45438 -0.43670 -0.43388 -0.42328 Alpha occ. eigenvalues -- -0.40173 -0.38183 -0.34274 -0.31133 Alpha virt. eigenvalues -- -0.03834 -0.00519 0.02377 0.03198 0.04460 Alpha virt. eigenvalues -- 0.09214 0.10550 0.13889 0.14146 0.15592 Alpha virt. eigenvalues -- 0.16746 0.18046 0.18728 0.19322 0.20565 Alpha virt. eigenvalues -- 0.20759 0.21259 0.21433 0.21498 0.22219 Alpha virt. eigenvalues -- 0.22334 0.22533 0.23146 0.28813 0.29739 Alpha virt. eigenvalues -- 0.30361 0.30834 0.33949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.239551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.816114 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087527 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.202757 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856554 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837721 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854893 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846294 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.650236 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.804267 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.626656 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.130960 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851560 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845135 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.520720 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825085 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.825725 Mulliken charges: 1 1 C -0.061011 2 C -0.239551 3 C 0.183886 4 C -0.117234 5 C -0.087527 6 C -0.202757 7 H 0.143446 8 H 0.162279 9 H 0.145107 10 H 0.153706 11 O -0.650236 12 S 1.195733 13 O -0.626656 14 C -0.130960 15 H 0.148440 16 H 0.154865 17 C -0.520720 18 H 0.174915 19 H 0.174275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082435 2 C -0.077273 3 C 0.183886 4 C -0.117234 5 C 0.057580 6 C -0.049050 11 O -0.650236 12 S 1.195733 13 O -0.626656 14 C 0.172346 17 C -0.171530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6623 Y= 1.2714 Z= -2.5739 Tot= 2.9462 N-N= 3.406423272860D+02 E-N=-6.098543853453D+02 KE=-3.437892433883D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|16-Mar-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,2.6076581095,-0.5762000813,0.5087031 663|C,1.5226577491,-1.1058882845,-0.1017953355|C,0.456566975,-0.262507 1748,-0.6393002048|C,0.5945527517,1.1873062317,-0.4810122426|C,1.78254 0746,1.6905979814,0.2078723035|C,2.7443264701,0.8589536595,0.667849351 9|H,3.4058074434,-1.2060651892,0.901917911|H,1.4051002873,-2.183420174 6,-0.2152291847|H,1.8611290366,2.7716147235,0.3274087688|H,3.634668677 ,1.2310230111,1.1705337188|O,-1.9400887712,1.1777020051,0.4616197735|S ,-2.0359690627,-0.255782338,0.6316322157|O,-1.6208998454,-1.0907584547 ,1.7106491483|C,-0.407104645,2.0376406734,-0.8416592955|H,-0.411394488 8,3.0827355059,-0.5581371308|H,-1.2276396868,1.7720447018,-1.498144833 5|C,-0.6884975475,-0.8264982252,-1.1427983359|H,-1.3596976697,-0.29455 62187,-1.8089670615|H,-0.8065514485,-1.9017436222,-1.2085675532||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.005418|RMSD=4.824e-009|RMSF=8.185e -004|Dipole=0.1532866,0.2452255,-1.122474|PG=C01 [X(C8H8O2S1)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 15:34:39 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=1,25=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=2,8=2,9=2,10=2,18=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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6076581095,-0.5762000813,0.5087031663 C,0,1.5226577491,-1.1058882845,-0.1017953355 C,0,0.456566975,-0.2625071748,-0.6393002048 C,0,0.5945527517,1.1873062317,-0.4810122426 C,0,1.782540746,1.6905979814,0.2078723035 C,0,2.7443264701,0.8589536595,0.6678493519 H,0,3.4058074434,-1.2060651892,0.901917911 H,0,1.4051002873,-2.1834201746,-0.2152291847 H,0,1.8611290366,2.7716147235,0.3274087688 H,0,3.634668677,1.2310230111,1.1705337188 O,0,-1.9400887712,1.1777020051,0.4616197735 S,0,-2.0359690627,-0.255782338,0.6316322157 O,0,-1.6208998454,-1.0907584547,1.7106491483 C,0,-0.407104645,2.0376406734,-0.8416592955 H,0,-0.4113944888,3.0827355059,-0.5581371308 H,0,-1.2276396868,1.7720447018,-1.4981448335 C,0,-0.6884975475,-0.8264982252,-1.1427983359 H,0,-1.3596976697,-0.2945562187,-1.8089670615 H,0,-0.8065514485,-1.9017436222,-1.2085675532 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.353 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4504 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4618 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4649 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3721 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4626 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3625 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3521 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.088 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4467 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1882 frozen, calculate D2E/DX2 analyt! ! R15 R(12,13) 1.4261 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.3 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.0829 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.085 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8281 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5811 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.5902 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6624 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.369 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9686 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5535 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4246 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6708 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9016 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.3189 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4669 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7587 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8275 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4122 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2812 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7858 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.9316 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 120.3862 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 130.5244 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 96.6831 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 105.5411 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 96.4373 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 122.4067 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 124.3278 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 102.7422 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 74.5785 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.0836 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 95.9591 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 122.6848 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 121.3993 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 89.4044 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 103.25 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.4444 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.796 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.239 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4973 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4677 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1292 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7128 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.5889 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0053 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6764 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.9858 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.3571 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.0478 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3026 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.9094 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.9182 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.6886 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 105.8462 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -161.0264 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -3.6471 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -67.1827 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 25.9447 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -176.676 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.2195 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.2278 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 174.8832 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -5.5641 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 58.0796 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 167.6235 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -17.6203 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -115.3646 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -5.8206 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 168.9355 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.151 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.283 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.3167 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.2493 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 103.0596 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -14.0087 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -39.9137 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -165.2558 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 83.9747 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 64.0968 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -58.7159 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) -171.6581 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) -71.2709 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 165.9164 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 52.9743 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 2.607658 -0.576200 0.508703 2 6 0 1.522658 -1.105888 -0.101795 3 6 0 0.456567 -0.262507 -0.639300 4 6 0 0.594553 1.187306 -0.481012 5 6 0 1.782541 1.690598 0.207872 6 6 0 2.744326 0.858954 0.667849 7 1 0 3.405807 -1.206065 0.901918 8 1 0 1.405100 -2.183420 -0.215229 9 1 0 1.861129 2.771615 0.327409 10 1 0 3.634669 1.231023 1.170534 11 8 0 -1.940089 1.177702 0.461620 12 16 0 -2.035969 -0.255782 0.631632 13 8 0 -1.620900 -1.090758 1.710649 14 6 0 -0.407105 2.037641 -0.841659 15 1 0 -0.411394 3.082736 -0.558137 16 1 0 -1.227640 1.772045 -1.498145 17 6 0 -0.688498 -0.826498 -1.142798 18 1 0 -1.359698 -0.294556 -1.808967 19 1 0 -0.806551 -1.901744 -1.208568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352961 0.000000 3 C 2.458355 1.461764 0.000000 4 C 2.853434 2.502784 1.464942 0.000000 5 C 2.430986 2.825556 2.508092 1.462594 0.000000 6 C 1.450404 2.438326 2.863592 2.459517 1.352125 7 H 1.090133 2.136288 3.458854 3.942572 3.392249 8 H 2.133865 1.089845 2.183909 3.476985 3.915290 9 H 3.434827 3.915841 3.480405 2.183528 1.090441 10 H 2.181473 3.397141 3.950501 3.460032 2.137359 11 O 4.874463 4.186029 3.005027 2.704266 3.766354 12 S 4.656292 3.731544 2.797865 3.200020 4.306853 13 O 4.426076 3.628655 3.244092 3.860206 4.645179 14 C 4.212415 3.762068 2.465270 1.362517 2.452856 15 H 4.862164 4.636095 3.456963 2.147215 2.708906 16 H 4.924551 4.218581 2.777331 2.167225 3.460970 17 C 3.695233 2.459869 1.372140 2.477819 3.777051 18 H 4.603350 3.446834 2.160547 2.788992 4.228728 19 H 4.045110 2.698805 2.146306 3.469101 4.649152 6 7 8 9 10 6 C 0.000000 7 H 2.180974 0.000000 8 H 3.439388 2.491198 0.000000 9 H 2.134059 4.305581 5.005476 0.000000 10 H 1.088042 2.462505 4.306940 2.495942 0.000000 11 O 4.699774 5.869822 4.790152 4.124055 5.619904 12 S 4.908683 5.530734 4.034095 4.944194 5.887031 13 O 4.893262 5.092654 3.749612 5.381060 5.770909 14 C 3.687742 5.300942 4.636147 2.655244 4.586446 15 H 4.050534 5.924239 5.581186 2.458730 4.773654 16 H 4.615385 6.008184 4.921676 3.724551 5.572844 17 C 4.231250 4.592197 2.661724 4.648497 5.317393 18 H 4.930337 5.557858 3.708357 4.933481 6.012363 19 H 4.873512 4.762571 2.440792 5.596072 5.932856 11 12 13 14 15 11 O 0.000000 12 S 1.446712 0.000000 13 O 2.609189 1.426094 0.000000 14 C 2.188166 3.175465 4.215977 0.000000 15 H 2.646878 3.898781 4.901872 1.082879 0.000000 16 H 2.168295 3.049824 4.318177 1.083878 1.807700 17 C 2.856126 2.300000 3.013531 2.893641 3.962414 18 H 2.767664 2.532858 3.617992 2.698566 3.724239 19 H 3.682040 2.758077 3.137306 3.976547 5.042246 16 17 18 19 16 H 0.000000 17 C 2.677568 0.000000 18 H 2.094013 1.085013 0.000000 19 H 3.709163 1.083704 1.802637 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 2.482374 -1.223120 0.215436 2 6 0 1.380279 -1.412891 -0.546062 3 6 0 0.475497 -0.312644 -0.874054 4 6 0 0.795007 1.011278 -0.334425 5 6 0 1.990073 1.140570 0.498810 6 6 0 2.798563 0.086772 0.751981 7 1 0 3.160588 -2.042998 0.452534 8 1 0 1.127693 -2.395736 -0.943526 9 1 0 2.204182 2.130897 0.901888 10 1 0 3.694448 0.182271 1.361985 11 8 0 -1.776268 1.131984 0.494445 12 16 0 -2.074259 -0.266891 0.276903 13 8 0 -1.848784 -1.402692 1.109287 14 6 0 -0.057150 2.063256 -0.488120 15 1 0 0.059081 2.989296 0.061031 16 1 0 -0.859339 2.098736 -1.216149 17 6 0 -0.697834 -0.553860 -1.543290 18 1 0 -1.245092 0.223990 -2.065508 19 1 0 -0.953843 -1.546698 -1.894215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6560213 0.8084510 0.6818907 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 340.6423272860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_reactants_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.541799388071E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.02D-01 Max=4.20D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.89D-02 Max=9.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.73D-02 Max=2.44D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.59D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.41D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.46D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.07D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.27D-05 Max=2.79D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=7.98D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.20D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=5.84D-07 Max=5.13D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.17D-07 Max=1.02D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.35D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.96D-09 Max=3.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.61 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 -- -1.16710 -1.09767 -1.08141 -1.01728 -0.99157 Alpha occ. eigenvalues -- -0.90452 -0.84680 -0.77375 -0.74401 -0.71347 Alpha occ. eigenvalues -- -0.63384 -0.61152 -0.59286 -0.56199 -0.54040 Alpha occ. eigenvalues -- -0.53473 -0.52837 -0.51732 -0.51004 -0.49679 Alpha occ. eigenvalues -- -0.47976 -0.45438 -0.43670 -0.43388 -0.42328 Alpha occ. eigenvalues -- -0.40173 -0.38183 -0.34274 -0.31133 Alpha virt. eigenvalues -- -0.03834 -0.00519 0.02377 0.03198 0.04460 Alpha virt. eigenvalues -- 0.09214 0.10550 0.13889 0.14146 0.15592 Alpha virt. eigenvalues -- 0.16746 0.18046 0.18728 0.19322 0.20565 Alpha virt. eigenvalues -- 0.20759 0.21259 0.21433 0.21498 0.22219 Alpha virt. eigenvalues -- 0.22334 0.22533 0.23146 0.28813 0.29739 Alpha virt. eigenvalues -- 0.30361 0.30834 0.33949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.239551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.816114 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087527 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.202757 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856554 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837721 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854893 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846294 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.650236 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.804267 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.626656 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.130960 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851560 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845135 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.520720 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825085 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.825725 Mulliken charges: 1 1 C -0.061011 2 C -0.239551 3 C 0.183886 4 C -0.117234 5 C -0.087527 6 C -0.202757 7 H 0.143446 8 H 0.162279 9 H 0.145107 10 H 0.153706 11 O -0.650236 12 S 1.195733 13 O -0.626656 14 C -0.130960 15 H 0.148440 16 H 0.154865 17 C -0.520720 18 H 0.174915 19 H 0.174275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082435 2 C -0.077273 3 C 0.183886 4 C -0.117234 5 C 0.057580 6 C -0.049050 11 O -0.650236 12 S 1.195733 13 O -0.626656 14 C 0.172346 17 C -0.171530 APT charges: 1 1 C 0.081405 2 C -0.371727 3 C 0.403908 4 C -0.338845 5 C -0.019335 6 C -0.368213 7 H 0.174519 8 H 0.180613 9 H 0.163838 10 H 0.194297 11 O -0.492685 12 S 1.068414 13 O -0.580052 14 C -0.035372 15 H 0.193536 16 H 0.139840 17 C -0.810785 18 H 0.187085 19 H 0.229575 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.255924 2 C -0.191114 3 C 0.403908 4 C -0.338845 5 C 0.144503 6 C -0.173916 11 O -0.492685 12 S 1.068414 13 O -0.580052 14 C 0.298005 17 C -0.394125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6623 Y= 1.2714 Z= -2.5739 Tot= 2.9462 N-N= 3.406423272860D+02 E-N=-6.098543853483D+02 KE=-3.437892433854D+01 Exact polarizability: 132.968 0.201 129.448 20.532 2.631 57.407 Approx polarizability: 97.922 -5.891 125.058 19.982 -1.201 48.565 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 --- -249.7098 -20.6481 -16.6961 -4.6985 0.0034 0.0365 Low frequencies --- 0.1108 60.4855 81.6718 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 40.2019677 18.2088869 47.5865679 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 -- -249.7093 60.4316 81.6169 Red. masses -- 6.4930 7.2593 5.5937 Frc consts -- 0.2385 0.0156 0.0220 IR Inten -- 29.6798 1.5847 0.1030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.11 0.06 0.01 -0.23 -0.04 0.21 2 6 -0.01 0.01 -0.02 0.02 -0.01 0.16 -0.20 -0.01 0.16 3 6 -0.01 -0.01 0.05 0.03 -0.02 0.10 -0.06 0.05 -0.02 4 6 -0.05 -0.07 0.05 0.05 0.01 0.01 0.00 0.06 -0.09 5 6 -0.07 -0.01 0.00 0.16 0.08 -0.15 0.04 0.06 -0.15 6 6 -0.01 0.00 -0.02 0.20 0.11 -0.17 -0.08 0.01 0.01 7 1 0.02 0.02 -0.04 0.12 0.07 0.03 -0.35 -0.09 0.39 8 1 0.02 0.01 -0.03 -0.05 -0.05 0.31 -0.29 -0.04 0.29 9 1 -0.08 -0.01 0.00 0.21 0.12 -0.27 0.16 0.10 -0.31 10 1 0.00 0.04 -0.04 0.29 0.17 -0.32 -0.07 0.00 -0.01 11 8 0.30 0.08 -0.12 0.08 -0.04 0.14 0.14 -0.05 0.14 12 16 0.09 0.03 -0.12 -0.09 0.02 -0.04 0.09 -0.02 0.00 13 8 0.04 0.06 -0.02 -0.40 -0.13 -0.17 0.17 -0.13 -0.17 14 6 -0.29 -0.16 0.20 0.01 -0.02 0.07 -0.02 0.05 -0.04 15 1 -0.47 -0.26 0.42 0.03 -0.01 0.04 0.03 0.06 -0.06 16 1 0.01 -0.03 -0.13 -0.05 -0.05 0.13 -0.08 0.04 0.03 17 6 -0.20 -0.03 0.24 0.03 -0.04 0.10 -0.05 0.08 -0.06 18 1 0.00 -0.07 -0.04 0.07 -0.07 0.02 0.00 0.09 -0.09 19 1 -0.14 -0.05 0.24 0.03 -0.06 0.16 -0.08 0.09 -0.05 4 5 6 A A A Frequencies -- 106.0357 174.0323 221.5303 Red. masses -- 6.1886 9.2213 4.8183 Frc consts -- 0.0410 0.1646 0.1393 IR Inten -- 2.3293 1.4031 13.3728 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.14 0.02 -0.07 -0.03 -0.03 0.11 2 6 0.12 0.03 -0.16 0.07 -0.08 0.06 0.06 -0.05 -0.01 3 6 0.03 -0.02 -0.12 -0.03 -0.15 0.10 0.09 -0.05 -0.14 4 6 -0.03 -0.01 -0.11 -0.07 -0.11 0.05 -0.04 -0.06 -0.02 5 6 -0.16 0.00 0.07 -0.10 -0.05 0.09 0.01 0.00 -0.11 6 6 -0.17 0.02 0.17 0.03 0.03 -0.02 0.00 0.02 -0.03 7 1 0.05 0.08 -0.01 0.27 0.09 -0.18 -0.10 -0.04 0.28 8 1 0.26 0.05 -0.31 0.09 -0.11 0.11 0.09 -0.06 0.00 9 1 -0.26 -0.01 0.15 -0.23 -0.06 0.18 0.05 0.04 -0.23 10 1 -0.29 0.01 0.35 0.04 0.09 -0.05 0.04 0.07 -0.09 11 8 0.26 0.00 0.17 -0.13 0.15 0.19 -0.10 0.06 0.12 12 16 0.07 0.06 0.10 -0.10 0.19 0.03 0.03 0.07 0.01 13 8 -0.22 -0.08 -0.04 0.32 -0.04 -0.39 -0.02 0.10 0.05 14 6 -0.03 -0.02 -0.20 -0.03 -0.11 -0.10 -0.19 -0.15 0.21 15 1 -0.06 0.00 -0.24 -0.01 -0.04 -0.23 -0.29 -0.23 0.37 16 1 0.01 -0.07 -0.23 -0.03 -0.19 -0.10 -0.17 -0.08 0.18 17 6 0.02 -0.08 -0.06 0.00 -0.16 0.07 0.18 -0.04 -0.27 18 1 -0.08 -0.12 -0.01 0.01 -0.20 0.00 0.12 -0.03 -0.17 19 1 0.02 -0.10 0.00 -0.04 -0.19 0.18 0.18 -0.03 -0.28 7 8 9 A A A Frequencies -- 238.5944 291.8479 301.2706 Red. masses -- 3.9536 14.4457 9.6032 Frc consts -- 0.1326 0.7249 0.5135 IR Inten -- 0.6066 31.7718 101.3471 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.11 -0.04 -0.06 0.03 0.01 -0.01 -0.05 2 6 -0.14 -0.05 0.17 0.01 0.01 -0.06 0.00 0.00 -0.04 3 6 -0.07 -0.03 0.07 0.01 0.03 0.01 -0.05 -0.02 0.06 4 6 -0.11 -0.03 0.11 -0.02 0.03 0.01 -0.03 0.02 -0.04 5 6 -0.14 -0.04 0.15 0.04 -0.01 -0.06 -0.01 -0.01 -0.05 6 6 0.05 0.04 -0.14 -0.02 -0.05 -0.01 -0.07 -0.03 0.04 7 1 0.11 0.06 -0.21 -0.08 -0.08 0.06 0.07 0.02 -0.15 8 1 -0.27 -0.10 0.38 0.03 0.04 -0.16 0.05 0.02 -0.12 9 1 -0.26 -0.08 0.33 0.15 0.01 -0.16 0.01 0.00 -0.06 10 1 0.15 0.08 -0.31 -0.01 -0.05 -0.03 -0.15 -0.05 0.16 11 8 0.05 0.00 -0.01 -0.39 0.25 -0.34 -0.25 0.00 0.38 12 16 0.13 0.00 0.00 0.35 0.06 0.21 0.23 -0.03 -0.27 13 8 -0.06 0.01 0.04 -0.21 -0.29 -0.22 -0.07 0.15 0.10 14 6 -0.01 0.02 -0.06 -0.05 0.03 0.07 0.07 0.08 -0.03 15 1 0.01 0.06 -0.14 -0.07 -0.01 0.14 0.29 0.15 -0.19 16 1 0.04 0.01 -0.12 0.01 0.09 0.01 -0.17 0.05 0.24 17 6 0.07 0.03 -0.18 -0.05 -0.06 0.15 -0.11 -0.13 0.17 18 1 0.10 0.07 -0.14 -0.13 -0.13 0.12 -0.01 -0.24 -0.11 19 1 0.09 0.06 -0.28 -0.06 -0.11 0.28 -0.05 -0.21 0.30 10 11 12 A A A Frequencies -- 345.0211 418.6733 430.5912 Red. masses -- 2.6704 2.5934 2.5787 Frc consts -- 0.1873 0.2678 0.2817 IR Inten -- 9.9771 1.7631 9.5357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.08 -0.10 0.04 -0.08 0.01 0.15 2 6 -0.02 0.03 0.01 -0.02 0.06 -0.06 0.10 0.01 -0.13 3 6 -0.06 0.01 -0.03 0.07 0.14 0.00 -0.04 -0.08 -0.01 4 6 -0.06 0.01 -0.02 0.00 0.13 0.08 -0.10 -0.11 0.12 5 6 -0.05 -0.01 -0.02 0.02 -0.02 0.09 -0.05 0.00 0.03 6 6 -0.03 0.02 -0.01 0.05 -0.06 -0.11 0.07 0.08 -0.09 7 1 -0.01 0.02 -0.02 -0.25 -0.18 0.20 -0.23 -0.03 0.43 8 1 -0.01 0.02 0.02 -0.10 0.10 -0.12 0.28 0.03 -0.29 9 1 -0.06 -0.01 0.00 0.08 -0.07 0.18 -0.05 0.04 -0.08 10 1 -0.03 0.03 -0.01 0.18 -0.08 -0.30 0.27 0.18 -0.39 11 8 0.07 -0.01 -0.05 0.01 -0.01 0.03 0.01 0.00 0.00 12 16 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 13 8 0.02 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.10 0.16 0.16 -0.10 0.03 -0.09 0.10 0.02 -0.02 15 1 0.32 0.06 0.30 -0.32 0.10 -0.17 0.26 0.05 -0.09 16 1 0.03 0.41 0.27 0.01 -0.18 -0.22 0.10 0.10 -0.01 17 6 0.02 -0.24 -0.06 0.09 -0.11 0.05 -0.08 0.03 0.01 18 1 -0.13 -0.43 -0.16 -0.08 -0.32 -0.06 -0.07 0.13 0.14 19 1 0.16 -0.35 0.14 0.29 -0.23 0.22 -0.11 0.10 -0.16 13 14 15 A A A Frequencies -- 444.0912 487.4786 557.1820 Red. masses -- 2.8235 4.8130 6.8072 Frc consts -- 0.3281 0.6739 1.2451 IR Inten -- 4.5798 0.6066 1.5987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.11 -0.18 0.04 0.24 -0.09 0.13 2 6 0.02 0.00 -0.05 0.12 -0.16 0.03 0.12 0.30 0.15 3 6 -0.09 -0.02 0.22 0.18 -0.04 0.07 -0.14 0.07 -0.05 4 6 -0.11 0.01 0.18 -0.13 0.10 -0.11 -0.15 0.04 -0.07 5 6 0.09 0.04 -0.12 -0.18 -0.04 -0.09 -0.03 -0.34 -0.11 6 6 -0.08 -0.05 0.06 -0.15 -0.04 -0.14 0.22 -0.13 0.12 7 1 0.14 0.02 -0.24 0.16 -0.08 0.19 0.09 -0.23 -0.01 8 1 0.17 0.08 -0.35 0.01 -0.12 0.02 0.13 0.29 0.11 9 1 0.35 0.12 -0.45 -0.14 -0.09 0.03 -0.02 -0.31 -0.14 10 1 -0.11 -0.08 0.11 -0.16 0.12 -0.13 0.17 0.13 0.13 11 8 0.05 -0.01 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.01 12 16 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 14 6 -0.06 0.03 -0.02 -0.07 0.20 0.01 -0.12 0.10 -0.07 15 1 0.04 0.17 -0.29 0.11 0.12 0.12 -0.08 0.10 -0.08 16 1 -0.12 -0.12 0.04 -0.13 0.40 0.11 -0.12 0.12 -0.07 17 6 0.08 -0.02 -0.06 0.13 0.11 0.14 -0.14 0.03 -0.10 18 1 0.07 -0.01 -0.02 0.26 0.29 0.24 -0.15 0.03 -0.09 19 1 0.20 0.00 -0.20 -0.04 0.20 0.03 -0.11 0.04 -0.13 16 17 18 A A A Frequencies -- 677.0236 710.5383 755.0707 Red. masses -- 1.1266 2.6008 1.1253 Frc consts -- 0.3042 0.7736 0.3780 IR Inten -- 17.8774 0.9777 8.7541 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 -0.01 0.06 0.00 0.00 0.01 2 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.01 3 6 0.00 0.00 0.00 -0.13 -0.04 0.22 0.03 0.01 -0.05 4 6 -0.02 -0.01 0.03 0.13 0.06 -0.19 -0.02 -0.02 0.04 5 6 0.00 0.00 -0.01 -0.02 -0.01 0.04 -0.02 -0.01 0.02 6 6 -0.02 0.00 0.02 0.03 0.01 -0.05 -0.01 0.00 0.01 7 1 0.09 0.03 -0.12 0.02 0.01 -0.05 0.09 0.04 -0.14 8 1 0.04 0.01 -0.05 0.34 0.15 -0.56 0.07 0.02 -0.11 9 1 0.14 0.06 -0.23 -0.18 -0.08 0.30 0.08 0.04 -0.15 10 1 0.04 0.03 -0.08 0.11 0.03 -0.17 0.10 0.04 -0.15 11 8 -0.02 0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 12 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 14 6 0.04 0.04 -0.04 -0.01 -0.02 0.01 0.00 0.00 0.00 15 1 -0.35 -0.21 0.45 -0.12 -0.13 0.23 0.10 0.06 -0.12 16 1 0.46 0.23 -0.48 0.00 0.05 0.01 -0.08 -0.04 0.09 17 6 0.00 0.00 -0.01 0.02 0.00 -0.06 0.01 0.05 -0.02 18 1 0.03 0.00 -0.04 0.26 0.03 -0.26 0.34 -0.04 -0.48 19 1 -0.03 -0.01 0.04 -0.07 -0.01 0.05 -0.35 -0.08 0.59 19 20 21 A A A Frequencies -- 814.0181 821.0960 853.4994 Red. masses -- 1.2508 5.8616 3.0376 Frc consts -- 0.4883 2.3284 1.3037 IR Inten -- 47.4885 2.9208 13.3061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.22 0.27 -0.07 -0.04 0.04 -0.02 2 6 -0.03 -0.01 0.05 -0.11 -0.17 -0.11 -0.05 0.18 0.00 3 6 0.03 0.02 -0.05 0.10 -0.06 0.05 0.06 0.10 0.08 4 6 0.03 0.01 -0.05 -0.10 0.04 -0.06 0.00 -0.15 -0.01 5 6 -0.04 -0.02 0.05 0.01 -0.23 -0.05 -0.12 -0.09 -0.10 6 6 -0.03 -0.01 0.05 0.28 0.03 0.20 -0.06 0.00 -0.04 7 1 0.27 0.10 -0.42 -0.26 0.17 -0.13 -0.14 -0.05 -0.06 8 1 0.12 0.05 -0.19 0.02 -0.22 -0.01 -0.18 0.21 -0.01 9 1 0.17 0.07 -0.26 -0.10 -0.15 -0.14 -0.19 -0.03 -0.17 10 1 0.31 0.12 -0.48 0.28 -0.08 0.16 -0.10 0.13 -0.01 11 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.07 0.02 12 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 13 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.03 14 6 -0.01 -0.02 0.00 -0.11 0.11 -0.05 0.07 -0.15 -0.01 15 1 0.08 0.01 -0.05 -0.02 0.05 0.05 0.47 -0.21 0.04 16 1 -0.12 -0.03 0.13 -0.13 0.28 0.00 0.10 0.13 -0.01 17 6 0.00 -0.01 0.03 0.14 -0.01 0.09 0.12 0.08 0.08 18 1 -0.22 0.00 0.26 0.28 0.14 0.14 0.09 -0.12 -0.13 19 1 0.15 0.03 -0.18 0.04 0.05 0.02 0.53 -0.03 0.05 22 23 24 A A A Frequencies -- 897.0075 912.3710 949.4095 Red. masses -- 1.5416 5.1611 1.5174 Frc consts -- 0.7308 2.5312 0.8059 IR Inten -- 1.9889 135.8969 4.8014 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.00 -0.02 0.05 0.03 -0.03 -0.02 2 6 0.06 0.03 -0.09 0.01 -0.09 0.01 0.00 -0.08 0.02 3 6 -0.04 -0.02 0.07 0.03 -0.01 -0.07 -0.02 0.02 0.00 4 6 0.04 0.03 -0.06 0.01 0.03 0.01 -0.02 0.00 -0.01 5 6 -0.03 0.00 0.09 0.07 0.06 0.01 0.03 0.04 0.08 6 6 -0.04 -0.02 0.06 0.02 -0.01 0.01 0.05 0.01 0.00 7 1 -0.19 -0.08 0.28 0.22 0.09 -0.18 -0.02 -0.02 0.17 8 1 -0.33 -0.12 0.50 0.14 -0.09 -0.08 0.10 -0.04 -0.12 9 1 0.29 0.11 -0.37 -0.01 -0.02 0.23 0.16 0.08 -0.11 10 1 0.22 0.05 -0.32 0.06 -0.06 -0.02 -0.04 -0.11 0.15 11 8 0.00 0.03 0.00 0.03 0.36 0.05 0.00 -0.02 0.00 12 16 0.00 0.00 0.00 -0.06 -0.06 -0.07 0.00 0.00 0.00 13 8 0.00 -0.02 0.01 0.03 -0.25 0.15 0.00 0.01 0.00 14 6 -0.01 0.00 -0.01 -0.05 0.07 0.01 -0.07 -0.04 -0.09 15 1 0.04 -0.02 0.03 0.18 0.20 -0.25 0.31 -0.23 0.23 16 1 -0.06 0.05 0.05 0.08 0.15 -0.13 -0.19 0.49 0.13 17 6 -0.01 -0.02 -0.02 -0.09 -0.02 -0.03 -0.03 0.09 -0.02 18 1 0.16 0.04 -0.11 0.13 -0.10 -0.37 -0.36 -0.26 -0.13 19 1 -0.05 0.02 -0.07 0.23 0.01 -0.38 0.29 -0.09 0.16 25 26 27 A A A Frequencies -- 958.0919 961.9483 985.4770 Red. masses -- 1.5550 1.5204 1.6876 Frc consts -- 0.8410 0.8289 0.9656 IR Inten -- 3.9719 4.3393 3.2328 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.04 -0.03 0.06 0.08 0.03 -0.13 2 6 0.04 -0.10 -0.05 0.04 0.04 -0.06 -0.06 -0.01 0.09 3 6 -0.03 0.02 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.02 0.01 0.00 -0.04 -0.02 0.03 -0.01 -0.01 0.02 5 6 -0.02 -0.04 -0.08 0.10 0.06 -0.07 0.05 0.02 -0.06 6 6 -0.02 0.01 0.06 -0.03 -0.02 0.06 -0.07 -0.03 0.11 7 1 0.12 0.11 0.05 0.17 0.03 -0.33 -0.35 -0.14 0.51 8 1 -0.04 -0.16 0.19 -0.23 -0.04 0.30 0.21 0.09 -0.34 9 1 -0.20 -0.07 0.12 -0.26 -0.10 0.50 -0.16 -0.06 0.26 10 1 0.12 0.19 -0.19 0.20 -0.01 -0.28 0.27 0.09 -0.42 11 8 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 14 6 0.04 0.03 0.06 -0.04 -0.02 -0.06 -0.01 0.00 -0.01 15 1 -0.21 0.14 -0.13 0.19 -0.15 0.16 0.03 -0.01 0.00 16 1 0.13 -0.29 -0.10 -0.06 0.33 0.02 0.01 0.04 -0.01 17 6 -0.03 0.12 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 18 1 -0.39 -0.33 -0.22 0.09 0.04 -0.02 -0.01 0.03 0.07 19 1 0.39 -0.12 0.21 -0.07 0.01 -0.01 -0.05 0.01 0.01 28 29 30 A A A Frequencies -- 1044.6450 1050.4279 1104.7663 Red. masses -- 1.3603 1.2774 1.8086 Frc consts -- 0.8746 0.8305 1.3006 IR Inten -- 111.2057 8.1543 4.8938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.17 0.02 2 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.04 0.05 0.03 3 6 -0.02 -0.01 0.04 0.00 0.00 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.01 -0.04 0.02 0.02 0.02 5 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.06 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 -0.09 7 1 -0.01 -0.01 -0.03 0.00 -0.01 0.00 0.08 0.27 0.12 8 1 -0.06 0.00 0.06 -0.01 0.00 -0.01 0.50 -0.17 0.29 9 1 -0.03 -0.01 0.00 0.04 0.02 -0.02 0.46 -0.27 0.24 10 1 -0.01 0.02 0.00 0.01 -0.04 0.01 -0.04 -0.32 -0.11 11 8 0.02 0.07 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 12 16 0.00 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 13 8 0.01 -0.05 0.03 0.00 0.03 -0.02 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 -0.09 -0.03 0.09 -0.01 -0.01 -0.01 15 1 -0.06 -0.06 0.08 0.42 0.21 -0.42 0.05 -0.03 0.02 16 1 -0.08 -0.04 0.08 0.46 0.27 -0.49 -0.01 0.05 0.00 17 6 0.09 0.01 -0.08 0.02 0.00 -0.02 0.00 0.02 0.00 18 1 -0.46 0.05 0.56 -0.09 0.02 0.13 -0.05 -0.03 0.00 19 1 -0.38 -0.07 0.51 -0.11 -0.01 0.10 0.05 -0.02 0.04 31 32 33 A A A Frequencies -- 1166.5483 1191.6397 1194.6358 Red. masses -- 1.3601 7.8788 1.1405 Frc consts -- 1.0905 6.5917 0.9590 IR Inten -- 7.2917 158.7022 15.4301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.06 -0.02 -0.02 0.00 0.00 -0.02 0.00 -0.01 3 6 -0.02 0.09 0.00 0.00 -0.03 -0.01 0.01 -0.04 0.00 4 6 0.05 0.05 0.06 0.02 0.04 0.01 0.03 0.02 0.02 5 6 -0.01 -0.07 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.33 0.37 0.31 -0.20 -0.22 -0.19 -0.37 -0.41 -0.34 8 1 -0.27 0.07 -0.16 0.12 -0.06 0.03 0.24 -0.13 0.13 9 1 0.26 -0.18 0.13 0.28 -0.13 0.15 0.24 -0.09 0.14 10 1 -0.11 0.55 0.07 -0.11 0.57 0.07 -0.12 0.61 0.08 11 8 0.00 0.01 0.00 -0.05 -0.27 -0.05 0.01 0.03 0.01 12 16 0.00 -0.01 0.00 0.00 0.30 -0.10 0.00 -0.03 0.01 13 8 0.00 0.01 -0.01 0.06 -0.33 0.24 -0.01 0.04 -0.03 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.02 -0.01 0.00 -0.01 15 1 0.16 -0.10 0.07 0.08 -0.01 -0.04 0.03 -0.01 0.01 16 1 -0.01 0.06 0.01 0.09 0.10 -0.09 -0.01 0.04 0.01 17 6 -0.02 -0.05 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 18 1 0.05 0.04 0.02 -0.04 -0.01 0.02 -0.02 -0.03 -0.02 19 1 -0.18 0.04 -0.09 0.04 0.02 -0.08 0.02 -0.01 0.02 34 35 36 A A A Frequencies -- 1272.1106 1306.2364 1323.9820 Red. masses -- 1.3292 1.1617 1.1926 Frc consts -- 1.2673 1.1679 1.2317 IR Inten -- 1.5155 19.4972 24.4168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.01 0.04 0.02 -0.01 0.02 0.00 2 6 0.01 0.03 0.01 0.03 -0.03 0.01 -0.01 0.04 0.00 3 6 0.04 -0.11 0.00 0.04 0.02 0.03 0.03 -0.06 0.01 4 6 -0.06 -0.05 -0.06 0.03 0.04 0.03 0.04 -0.03 0.01 5 6 0.00 0.03 0.01 -0.04 -0.02 -0.03 0.04 -0.01 0.02 6 6 0.01 0.02 0.01 -0.01 0.01 0.00 -0.02 -0.05 -0.02 7 1 -0.04 -0.03 -0.03 -0.15 -0.14 -0.13 0.06 0.10 0.07 8 1 -0.56 0.29 -0.29 -0.08 0.03 -0.05 -0.07 0.07 -0.03 9 1 0.55 -0.21 0.30 -0.07 0.00 -0.04 -0.20 0.08 -0.11 10 1 0.03 -0.07 0.00 0.03 -0.20 -0.03 -0.06 0.22 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 15 1 -0.10 0.05 -0.03 0.17 -0.08 0.10 -0.48 0.23 -0.30 16 1 0.01 -0.09 -0.02 0.02 -0.13 -0.03 -0.09 0.58 0.15 17 6 0.01 0.03 0.01 0.02 0.00 0.02 0.02 0.01 0.01 18 1 -0.09 -0.10 -0.05 -0.31 -0.43 -0.27 -0.14 -0.19 -0.11 19 1 0.07 -0.01 0.03 -0.52 0.27 -0.33 -0.14 0.09 -0.10 37 38 39 A A A Frequencies -- 1357.2776 1382.1742 1441.6109 Red. masses -- 1.8254 1.9109 6.5178 Frc consts -- 1.9813 2.1509 7.9808 IR Inten -- 5.9622 8.1097 27.8658 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.04 0.01 0.13 0.04 0.02 0.18 0.06 2 6 0.07 -0.10 0.02 0.06 -0.02 0.03 0.15 -0.19 0.05 3 6 -0.03 0.08 -0.01 0.03 -0.10 -0.01 -0.10 0.37 0.03 4 6 0.08 0.04 0.07 0.06 0.06 0.05 -0.24 -0.23 -0.21 5 6 -0.09 -0.03 -0.07 0.06 -0.03 0.03 0.20 0.03 0.14 6 6 -0.02 0.07 0.00 -0.05 -0.12 -0.06 -0.06 -0.16 -0.08 7 1 -0.26 -0.29 -0.24 -0.13 -0.06 -0.10 -0.27 -0.19 -0.23 8 1 -0.21 0.05 -0.12 -0.42 0.22 -0.22 -0.04 -0.03 -0.03 9 1 0.12 -0.10 0.05 -0.46 0.19 -0.25 0.00 0.05 0.01 10 1 0.06 -0.41 -0.06 -0.09 0.19 -0.01 -0.12 0.39 0.02 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.07 0.00 -0.05 0.05 -0.02 0.05 0.00 0.03 15 1 -0.25 0.09 -0.19 0.26 -0.09 0.17 -0.22 0.06 -0.11 16 1 -0.05 0.43 0.13 0.00 -0.19 -0.07 0.01 -0.12 0.00 17 6 -0.06 -0.03 -0.04 -0.07 0.00 -0.05 0.05 -0.03 0.02 18 1 0.15 0.24 0.12 0.04 0.14 0.08 0.06 0.04 0.03 19 1 0.14 -0.12 0.10 0.22 -0.15 0.14 -0.23 0.13 -0.10 40 41 42 A A A Frequencies -- 1593.4656 1662.8402 1674.1605 Red. masses -- 8.7885 9.7282 9.7652 Frc consts -- 13.1478 15.8483 16.1260 IR Inten -- 109.5544 54.2275 12.5343 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.06 -0.22 -0.08 -0.17 0.27 0.15 0.21 2 6 -0.17 0.02 -0.10 0.17 0.05 0.12 -0.28 -0.04 -0.19 3 6 0.40 0.16 0.26 0.39 0.02 0.22 0.02 -0.03 0.01 4 6 0.17 -0.35 0.00 -0.31 0.29 -0.09 -0.23 0.28 -0.05 5 6 -0.13 0.12 -0.05 0.11 -0.09 0.04 -0.20 0.28 -0.06 6 6 0.07 -0.10 0.02 -0.02 0.09 0.01 0.19 -0.38 0.03 7 1 0.09 0.02 0.06 -0.06 0.11 -0.02 0.17 -0.02 0.11 8 1 0.19 -0.13 0.08 0.10 0.06 0.07 -0.04 -0.14 -0.06 9 1 0.16 -0.02 0.09 -0.07 -0.01 -0.04 -0.04 0.19 0.03 10 1 0.06 -0.07 0.02 -0.04 0.14 0.01 0.16 -0.08 0.09 11 8 -0.03 -0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 16 0.00 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.11 0.23 -0.04 0.20 -0.26 0.05 0.19 -0.25 0.05 15 1 -0.06 0.16 0.04 -0.07 -0.13 -0.10 -0.03 -0.13 -0.08 16 1 -0.18 -0.04 0.01 0.17 0.03 0.08 0.16 0.02 0.09 17 6 -0.26 -0.09 -0.23 -0.31 -0.05 -0.19 0.01 0.00 0.01 18 1 -0.17 0.17 0.13 -0.13 0.15 -0.04 0.01 -0.01 0.01 19 1 -0.12 -0.16 0.02 0.01 -0.18 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1739.6710 2709.0132 2714.7711 Red. masses -- 9.6010 1.0959 1.0947 Frc consts -- 17.1199 4.7385 4.7534 IR Inten -- 32.2201 39.7687 51.5679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 -0.06 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.09 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.32 0.31 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.26 -0.34 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.26 0.08 0.00 0.00 0.00 0.01 -0.02 0.00 8 1 -0.03 0.18 0.03 0.00 -0.01 0.00 0.02 0.06 0.02 9 1 0.11 0.13 0.10 -0.01 -0.05 -0.02 0.00 0.01 0.00 10 1 0.10 0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 0.00 -0.05 -0.04 -0.06 0.00 0.00 0.00 15 1 0.01 0.02 0.01 0.03 0.54 0.29 0.00 0.02 0.01 16 1 -0.01 0.01 0.01 0.58 -0.07 0.52 0.02 -0.01 0.01 17 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.02 0.08 -0.01 18 1 0.01 0.01 -0.01 -0.01 0.02 -0.01 0.43 -0.54 0.41 19 1 0.00 0.02 0.00 0.01 0.02 0.01 -0.17 -0.52 -0.21 46 47 48 A A A Frequencies -- 2743.8766 2747.0537 2755.4246 Red. masses -- 1.0701 1.0697 1.0724 Frc consts -- 4.7469 4.7563 4.7972 IR Inten -- 63.4143 54.0999 81.2997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.03 -0.03 0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.02 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 0.00 -0.04 -0.01 -0.01 -0.05 -0.02 0.00 -0.01 -0.01 6 6 0.02 0.00 0.02 0.01 -0.01 0.01 -0.03 0.00 -0.02 7 1 0.36 -0.43 0.13 -0.36 0.43 -0.13 -0.26 0.31 -0.09 8 1 0.10 0.38 0.16 -0.08 -0.33 -0.13 0.18 0.67 0.27 9 1 0.11 0.53 0.21 0.14 0.65 0.26 0.03 0.14 0.06 10 1 -0.31 -0.03 -0.21 -0.13 -0.02 -0.09 0.38 0.04 0.26 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 16 1 0.03 0.00 0.02 0.04 0.00 0.04 0.03 0.00 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.06 0.08 -0.06 19 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 -0.09 -0.03 49 50 51 A A A Frequencies -- 2763.3309 2765.5452 2774.2182 Red. masses -- 1.0696 1.0617 1.0543 Frc consts -- 4.8120 4.7844 4.7808 IR Inten -- 227.7207 229.2870 93.5579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 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 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 6 6 -0.04 0.00 -0.03 -0.03 0.00 -0.02 0.01 0.00 0.01 7 1 0.22 -0.26 0.08 0.11 -0.13 0.04 -0.09 0.10 -0.03 8 1 -0.06 -0.25 -0.10 -0.02 -0.10 -0.04 0.04 0.16 0.07 9 1 0.04 0.21 0.08 0.04 0.21 0.08 -0.02 -0.09 -0.04 10 1 0.48 0.05 0.33 0.40 0.04 0.27 -0.13 -0.01 -0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 15 1 -0.05 -0.42 -0.25 0.06 0.47 0.27 -0.03 -0.24 -0.14 16 1 0.29 -0.01 0.27 -0.31 0.01 -0.29 0.15 -0.01 0.14 17 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 -0.04 18 1 0.01 -0.01 0.01 0.13 -0.19 0.13 0.26 -0.38 0.25 19 1 0.00 0.00 0.00 0.09 0.32 0.11 0.18 0.65 0.23 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1089.805562232.344512646.67227 X 0.99950 -0.01396 0.02850 Y 0.01312 0.99948 0.02946 Z -0.02889 -0.02907 0.99916 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07948 0.03880 0.03273 Rotational constants (GHZ): 1.65602 0.80845 0.68189 1 imaginary frequencies ignored. Zero-point vibrational energy 346518.5 (Joules/Mol) 82.81992 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.95 117.43 152.56 250.39 318.73 (Kelvin) 343.28 419.90 433.46 496.41 602.38 619.52 638.95 701.37 801.66 974.08 1022.30 1086.38 1171.19 1181.37 1227.99 1290.59 1312.70 1365.99 1378.48 1384.03 1417.88 1503.01 1511.33 1589.51 1678.40 1714.50 1718.81 1830.28 1879.38 1904.91 1952.82 1988.64 2074.15 2292.64 2392.45 2408.74 2503.00 3897.66 3905.95 3947.82 3952.39 3964.44 3975.81 3979.00 3991.48 Zero-point correction= 0.131982 (Hartree/Particle) Thermal correction to Energy= 0.142246 Thermal correction to Enthalpy= 0.143191 Thermal correction to Gibbs Free Energy= 0.095776 Sum of electronic and zero-point Energies= 0.126564 Sum of electronic and thermal Energies= 0.136828 Sum of electronic and thermal Enthalpies= 0.137773 Sum of electronic and thermal Free Energies= 0.090358 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.261 38.266 99.792 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.244 Vibrational 87.484 32.305 28.283 Vibration 1 0.597 1.973 4.443 Vibration 2 0.600 1.962 3.852 Vibration 3 0.605 1.944 3.340 Vibration 4 0.627 1.874 2.391 Vibration 5 0.648 1.808 1.947 Vibration 6 0.657 1.781 1.813 Vibration 7 0.687 1.689 1.463 Vibration 8 0.693 1.671 1.410 Vibration 9 0.723 1.585 1.189 Vibration 10 0.782 1.430 0.896 Vibration 11 0.792 1.404 0.857 Vibration 12 0.804 1.374 0.814 Vibration 13 0.843 1.278 0.690 Vibration 14 0.913 1.124 0.529 Q Log10(Q) Ln(Q) Total Bot 0.883267D-44 -44.053908 -101.437872 Total V=0 0.450235D+17 16.653440 38.345962 Vib (Bot) 0.113586D-57 -57.944674 -133.422542 Vib (Bot) 1 0.341696D+01 0.533640 1.228751 Vib (Bot) 2 0.252266D+01 0.401858 0.925313 Vib (Bot) 3 0.193313D+01 0.286262 0.659143 Vib (Bot) 4 0.115644D+01 0.063123 0.145347 Vib (Bot) 5 0.892323D+00 -0.049478 -0.113928 Vib (Bot) 6 0.822342D+00 -0.084948 -0.195599 Vib (Bot) 7 0.654588D+00 -0.184032 -0.423749 Vib (Bot) 8 0.630797D+00 -0.200110 -0.460771 Vib (Bot) 9 0.536468D+00 -0.270456 -0.622748 Vib (Bot) 10 0.419820D+00 -0.376937 -0.867930 Vib (Bot) 11 0.404463D+00 -0.393121 -0.905194 Vib (Bot) 12 0.387999D+00 -0.411170 -0.946753 Vib (Bot) 13 0.340877D+00 -0.467402 -1.076233 Vib (Bot) 14 0.279709D+00 -0.553294 -1.274006 Vib (V=0) 0.578994D+03 2.762674 6.361291 Vib (V=0) 1 0.395335D+01 0.596965 1.374563 Vib (V=0) 2 0.307173D+01 0.487383 1.122241 Vib (V=0) 3 0.249675D+01 0.397375 0.914990 Vib (V=0) 4 0.175990D+01 0.245489 0.565259 Vib (V=0) 5 0.152286D+01 0.182660 0.420589 Vib (V=0) 6 0.146242D+01 0.165071 0.380090 Vib (V=0) 7 0.132370D+01 0.121790 0.280433 Vib (V=0) 8 0.130493D+01 0.115586 0.266146 Vib (V=0) 9 0.123335D+01 0.091085 0.209732 Vib (V=0) 10 0.115288D+01 0.061783 0.142261 Vib (V=0) 11 0.114311D+01 0.058088 0.133753 Vib (V=0) 12 0.113288D+01 0.054186 0.124767 Vib (V=0) 13 0.110514D+01 0.043418 0.099974 Vib (V=0) 14 0.107292D+01 0.030567 0.070384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.908347D+06 5.958252 13.719381 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012079 0.000033247 0.000013227 2 6 -0.000037531 -0.000002333 -0.000006536 3 6 -0.000045192 0.000014015 -0.000041368 4 6 -0.000020425 -0.000055687 -0.000016818 5 6 -0.000023896 0.000043258 -0.000006992 6 6 0.000035966 -0.000043933 0.000006935 7 1 -0.000002923 -0.000018642 -0.000009839 8 1 0.000009189 -0.000009883 -0.000002968 9 1 0.000012285 0.000001797 0.000006175 10 1 -0.000013661 0.000015771 0.000004808 11 8 -0.000892785 -0.000425556 0.000742544 12 16 -0.002474899 0.001035226 0.003206988 13 8 0.000015930 -0.000018051 -0.000000906 14 6 0.000884054 0.000465500 -0.000746156 15 1 0.000014786 0.000018603 0.000003322 16 1 -0.000009273 -0.000006834 0.000019437 17 6 0.002512547 -0.001039074 -0.003194537 18 1 -0.000006456 0.000000215 0.000029411 19 1 0.000030205 -0.000007640 -0.000006729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206988 RMS 0.000818482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003941663 RMS 0.000425769 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 --- 0.00298 0.00565 0.00820 0.01057 0.01463 Eigenvalues --- 0.01733 0.01817 0.01986 0.02170 0.02278 Eigenvalues --- 0.02345 0.02860 0.03025 0.03303 0.03734 Eigenvalues --- 0.03781 0.04572 0.05203 0.05293 0.05879 Eigenvalues --- 0.06464 0.06824 0.10337 0.10921 0.10954 Eigenvalues --- 0.11107 0.11189 0.14045 0.14762 0.14934 Eigenvalues --- 0.16462 0.25980 0.26017 0.26148 0.26241 Eigenvalues --- 0.27261 0.27576 0.27780 0.28017 0.32146 Eigenvalues --- 0.36723 0.39390 0.42072 0.44719 0.51109 Eigenvalues --- 0.61793 0.64296 0.64898 0.711341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 55.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054584 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55673 0.00001 0.00000 0.00004 0.00004 2.55677 R2 2.74087 -0.00001 0.00000 -0.00006 -0.00006 2.74080 R3 2.06005 0.00001 0.00000 0.00002 0.00002 2.06008 R4 2.76233 -0.00001 0.00000 0.00000 0.00000 2.76234 R5 2.05951 0.00001 0.00000 0.00003 0.00003 2.05954 R6 2.76834 0.00006 0.00000 -0.00012 -0.00012 2.76822 R7 2.59297 -0.00008 0.00000 -0.00012 -0.00012 2.59285 R8 2.76390 0.00002 0.00000 0.00006 0.00006 2.76396 R9 2.57478 0.00008 0.00000 -0.00003 -0.00003 2.57476 R10 2.55515 0.00003 0.00000 0.00007 0.00007 2.55522 R11 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R12 2.05610 0.00000 0.00000 -0.00001 -0.00001 2.05609 R13 2.73389 0.00001 0.00000 0.00010 0.00010 2.73399 R14 4.13503 0.00142 0.00000 0.00000 0.00000 4.13503 R15 2.69493 0.00001 0.00000 0.00004 0.00004 2.69497 R16 4.34637 0.00394 0.00000 0.00000 0.00000 4.34637 R17 2.04634 0.00002 0.00000 0.00009 0.00009 2.04643 R18 2.04823 0.00000 0.00000 -0.00002 -0.00002 2.04821 R19 2.05038 -0.00001 0.00000 -0.00005 -0.00005 2.05033 R20 2.04790 0.00000 0.00000 0.00005 0.00005 2.04795 A1 2.10885 0.00001 0.00000 0.00001 0.00001 2.10885 A2 2.12199 -0.00002 0.00000 -0.00020 -0.00020 2.12179 A3 2.05234 0.00002 0.00000 0.00019 0.00019 2.05253 A4 2.12341 0.00001 0.00000 0.00002 0.00002 2.12343 A5 2.11829 -0.00001 0.00000 -0.00010 -0.00010 2.11819 A6 2.04149 0.00000 0.00000 0.00008 0.00008 2.04157 A7 2.05169 -0.00001 0.00000 -0.00001 -0.00001 2.05168 A8 2.10181 -0.00001 0.00000 -0.00017 -0.00017 2.10163 A9 2.12356 0.00003 0.00000 0.00019 0.00019 2.12374 A10 2.05777 -0.00001 0.00000 0.00004 0.00004 2.05781 A11 2.11741 0.00013 0.00000 0.00012 0.00012 2.11753 A12 2.10254 -0.00011 0.00000 -0.00015 -0.00015 2.10239 A13 2.12509 0.00000 0.00000 -0.00003 -0.00003 2.12506 A14 2.03902 0.00001 0.00000 0.00014 0.00014 2.03916 A15 2.11904 -0.00001 0.00000 -0.00011 -0.00011 2.11893 A16 2.09930 0.00000 0.00000 -0.00002 -0.00002 2.09929 A17 2.05575 0.00002 0.00000 0.00020 0.00020 2.05595 A18 2.12811 -0.00002 0.00000 -0.00018 -0.00018 2.12792 A19 2.10114 0.00009 0.00000 -0.00043 -0.00043 2.10070 A20 2.27808 0.00007 0.00000 0.00003 0.00003 2.27811 A21 1.68744 -0.00036 0.00000 0.00049 0.00049 1.68793 A22 1.84204 0.00008 0.00000 -0.00070 -0.00070 1.84134 A23 1.68315 0.00025 0.00000 0.00032 0.00032 1.68347 A24 2.13640 0.00001 0.00000 -0.00014 -0.00014 2.13625 A25 2.16993 -0.00003 0.00000 0.00009 0.00009 2.17002 A26 1.79319 -0.00027 0.00000 0.00013 0.00013 1.79332 A27 1.30164 0.00006 0.00000 -0.00051 -0.00051 1.30113 A28 1.97368 0.00001 0.00000 0.00006 0.00006 1.97374 A29 1.67480 -0.00007 0.00000 0.00031 0.00031 1.67511 A30 2.14125 -0.00003 0.00000 0.00016 0.00016 2.14141 A31 2.11882 0.00003 0.00000 -0.00031 -0.00031 2.11851 A32 1.56040 -0.00008 0.00000 -0.00087 -0.00087 1.55953 A33 1.80205 0.00013 0.00000 0.00068 0.00068 1.80273 A34 1.96252 0.00001 0.00000 0.00011 0.00011 1.96263 D1 0.01389 -0.00001 0.00000 0.00005 0.00005 0.01394 D2 -3.12831 -0.00005 0.00000 -0.00011 -0.00011 -3.12843 D3 -3.13282 0.00002 0.00000 0.00017 0.00017 -3.13265 D4 0.00816 -0.00002 0.00000 0.00001 0.00001 0.00817 D5 0.00225 0.00003 0.00000 -0.00039 -0.00039 0.00186 D6 3.13658 0.00001 0.00000 -0.00052 -0.00052 3.13606 D7 -3.13442 0.00000 0.00000 -0.00051 -0.00051 -3.13493 D8 -0.00009 -0.00001 0.00000 -0.00063 -0.00063 -0.00073 D9 -0.01181 -0.00005 0.00000 0.00041 0.00041 -0.01140 D10 -3.03662 -0.00009 0.00000 0.00038 0.00038 -3.03624 D11 3.13037 -0.00001 0.00000 0.00056 0.00056 3.13093 D12 0.10555 -0.00006 0.00000 0.00053 0.00053 0.10609 D13 -0.00528 0.00008 0.00000 -0.00052 -0.00052 -0.00580 D14 -3.03529 0.00007 0.00000 -0.00049 -0.00049 -3.03578 D15 3.01799 0.00013 0.00000 -0.00052 -0.00052 3.01747 D16 -0.01202 0.00012 0.00000 -0.00049 -0.00049 -0.01251 D17 1.84737 0.00018 0.00000 0.00083 0.00083 1.84819 D18 -2.81044 0.00003 0.00000 0.00000 0.00000 -2.81044 D19 -0.06365 0.00006 0.00000 -0.00010 -0.00010 -0.06376 D20 -1.17256 0.00013 0.00000 0.00082 0.00082 -1.17174 D21 0.45282 -0.00001 0.00000 -0.00001 -0.00001 0.45281 D22 -3.08358 0.00001 0.00000 -0.00012 -0.00012 -3.08369 D23 0.02128 -0.00007 0.00000 0.00020 0.00020 0.02148 D24 -3.12812 -0.00003 0.00000 0.00029 0.00029 -3.12782 D25 3.05229 -0.00004 0.00000 0.00019 0.00019 3.05248 D26 -0.09711 -0.00001 0.00000 0.00028 0.00028 -0.09683 D27 1.01368 0.00029 0.00000 0.00016 0.00016 1.01384 D28 2.92558 0.00014 0.00000 0.00051 0.00051 2.92609 D29 -0.30753 0.00005 0.00000 0.00056 0.00056 -0.30697 D30 -2.01349 0.00027 0.00000 0.00018 0.00018 -2.01331 D31 -0.10159 0.00012 0.00000 0.00052 0.00052 -0.10107 D32 2.94848 0.00003 0.00000 0.00058 0.00058 2.94906 D33 -0.02009 0.00001 0.00000 0.00026 0.00026 -0.01983 D34 3.12908 0.00003 0.00000 0.00039 0.00039 3.12947 D35 3.12967 -0.00003 0.00000 0.00016 0.00016 3.12983 D36 -0.00435 -0.00001 0.00000 0.00029 0.00029 -0.00406 D37 1.79873 -0.00009 0.00000 -0.00041 -0.00041 1.79832 D38 -0.24450 0.00012 0.00000 0.00007 0.00007 -0.24443 D39 -0.69663 0.00012 0.00000 0.00018 0.00018 -0.69645 D40 -2.88426 0.00010 0.00000 0.00018 0.00018 -2.88408 D41 1.46564 0.00003 0.00000 0.00021 0.00021 1.46585 D42 1.11870 -0.00009 0.00000 -0.00039 -0.00039 1.11831 D43 -1.02479 -0.00005 0.00000 -0.00046 -0.00046 -1.02525 D44 -2.99600 -0.00005 0.00000 -0.00041 -0.00041 -2.99641 D45 -1.24391 -0.00002 0.00000 -0.00035 -0.00036 -1.24427 D46 2.89579 0.00002 0.00000 -0.00043 -0.00043 2.89536 D47 0.92458 0.00002 0.00000 -0.00038 -0.00038 0.92420 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.481684D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.353 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4504 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4618 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4649 -DE/DX = 0.0001 ! ! R7 R(3,17) 1.3721 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4626 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3625 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3521 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.088 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4467 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1882 -DE/DX = 0.0014 ! ! R15 R(12,13) 1.4261 -DE/DX = 0.0 ! ! R16 R(12,17) 2.3 -DE/DX = 0.0039 ! ! R17 R(14,15) 1.0829 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.085 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8281 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5811 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.5902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6624 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.369 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9686 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5535 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4246 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6708 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9016 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.3189 -DE/DX = 0.0001 ! ! A12 A(5,4,14) 120.4669 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 121.7587 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.8275 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4122 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2812 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7858 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.9316 -DE/DX = 0.0 ! ! A19 A(12,11,14) 120.3862 -DE/DX = 0.0001 ! ! A20 A(11,12,13) 130.5244 -DE/DX = 0.0001 ! ! A21 A(11,12,17) 96.6831 -DE/DX = -0.0004 ! ! A22 A(13,12,17) 105.5411 -DE/DX = 0.0001 ! ! A23 A(4,14,11) 96.4373 -DE/DX = 0.0002 ! ! A24 A(4,14,15) 122.4067 -DE/DX = 0.0 ! ! A25 A(4,14,16) 124.3278 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.7422 -DE/DX = -0.0003 ! ! A27 A(11,14,16) 74.5785 -DE/DX = 0.0001 ! ! A28 A(15,14,16) 113.0836 -DE/DX = 0.0 ! ! A29 A(3,17,12) 95.9591 -DE/DX = -0.0001 ! ! A30 A(3,17,18) 122.6848 -DE/DX = 0.0 ! ! A31 A(3,17,19) 121.3993 -DE/DX = 0.0 ! ! A32 A(12,17,18) 89.4044 -DE/DX = -0.0001 ! ! A33 A(12,17,19) 103.25 -DE/DX = 0.0001 ! ! A34 A(18,17,19) 112.4444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.796 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.239 -DE/DX = -0.0001 ! ! D3 D(7,1,2,3) -179.4973 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4677 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1292 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7128 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5889 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0053 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6764 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.9858 -DE/DX = -0.0001 ! ! D11 D(8,2,3,4) 179.3571 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.0478 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) -0.3026 -DE/DX = 0.0001 ! ! D14 D(2,3,4,14) -173.9094 -DE/DX = 0.0001 ! ! D15 D(17,3,4,5) 172.9182 -DE/DX = 0.0001 ! ! D16 D(17,3,4,14) -0.6886 -DE/DX = 0.0001 ! ! D17 D(2,3,17,12) 105.8462 -DE/DX = 0.0002 ! ! D18 D(2,3,17,18) -161.0264 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -3.6471 -DE/DX = 0.0001 ! ! D20 D(4,3,17,12) -67.1827 -DE/DX = 0.0001 ! ! D21 D(4,3,17,18) 25.9447 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -176.676 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.2195 -DE/DX = -0.0001 ! ! D24 D(3,4,5,9) -179.2278 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 174.8832 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -5.5641 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 58.0796 -DE/DX = 0.0003 ! ! D28 D(3,4,14,15) 167.6235 -DE/DX = 0.0001 ! ! D29 D(3,4,14,16) -17.6203 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -115.3646 -DE/DX = 0.0003 ! ! D31 D(5,4,14,15) -5.8206 -DE/DX = 0.0001 ! ! D32 D(5,4,14,16) 168.9355 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.151 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.283 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.3167 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.2493 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 103.0596 -DE/DX = -0.0001 ! ! D38 D(14,11,12,17) -14.0087 -DE/DX = 0.0001 ! ! D39 D(12,11,14,4) -39.9137 -DE/DX = 0.0001 ! ! D40 D(12,11,14,15) -165.2558 -DE/DX = 0.0001 ! ! D41 D(12,11,14,16) 83.9747 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 64.0968 -DE/DX = -0.0001 ! ! D43 D(11,12,17,18) -58.7159 -DE/DX = -0.0001 ! ! D44 D(11,12,17,19) -171.6581 -DE/DX = -0.0001 ! ! D45 D(13,12,17,3) -71.2709 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 165.9164 -DE/DX = 0.0 ! ! 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0,-0.00004326,0.00000699,-0.00003597,0.00004393,-0.00000694,0.00000292 ,0.00001864,0.00000984,-0.00000919,0.00000988,0.00000297,-0.00001229,- 0.00000180,-0.00000618,0.00001366,-0.00001577,-0.00000481,0.00089278,0 .00042556,-0.00074254,0.00247490,-0.00103523,-0.00320699,-0.00001593,0 .00001805,0.00000091,-0.00088405,-0.00046550,0.00074616,-0.00001479,-0 .00001860,-0.00000332,0.00000927,0.00000683,-0.00001944,-0.00251255,0. 00103907,0.00319454,0.00000646,-0.00000022,-0.00002941,-0.00003020,0.0 0000764,0.00000673|||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 15:34:45 2017.