Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1704. 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 28-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\Xylylene SO2 Optimisation Freeze.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 3.21522 -0.84293 -0.04621 C 1.94225 -1.40172 -0.16804 C 0.82254 -0.57717 -0.3723 C 0.99641 0.8193 -0.43212 C 2.27719 1.37257 -0.30582 C 3.38566 0.54418 -0.12125 H 4.07898 -1.48879 0.10639 H 1.81905 -2.48165 -0.11243 H 2.40945 2.45313 -0.34962 H 4.38026 0.97683 -0.03031 O -1.63659 1.09908 0.74717 S -2.38588 -0.40359 0.72066 O -3.5571 -0.3516 -0.15776 C -0.2096 1.70247 -0.58148 H -0.01703 2.75875 -0.30485 H -0.63666 1.66948 -1.60237 C -0.52041 -1.1786 -0.56167 H -0.75302 -1.25233 -1.64751 H -0.57217 -2.21908 -0.19075 Add virtual bond connecting atoms C14 and O11 Dist= 3.86D+00. The following ModRedundant input section has been read: B 11 14 F B 12 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,17) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4009 estimate D2E/DX2 ! ! R9 R(4,14) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.6793 estimate D2E/DX2 ! ! R14 R(11,14) 2.041 Frozen ! ! R15 R(12,13) 1.465 estimate D2E/DX2 ! ! R16 R(12,17) 2.3927 Frozen ! ! R17 R(14,15) 1.1088 estimate D2E/DX2 ! ! R18 R(14,16) 1.1071 estimate D2E/DX2 ! ! R19 R(17,18) 1.1129 estimate D2E/DX2 ! ! R20 R(17,19) 1.1058 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2154 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8769 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9076 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2974 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.743 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9578 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3061 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.1243 estimate D2E/DX2 ! ! A9 A(4,3,17) 120.5459 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0395 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.2087 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.7139 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2314 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9384 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8301 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9004 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0506 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0481 estimate D2E/DX2 ! ! A19 A(12,11,14) 124.4864 estimate D2E/DX2 ! ! A20 A(11,12,13) 109.5379 estimate D2E/DX2 ! ! A21 A(4,14,11) 108.8299 estimate D2E/DX2 ! ! A22 A(4,14,15) 113.318 estimate D2E/DX2 ! ! A23 A(4,14,16) 112.5719 estimate D2E/DX2 ! ! A24 A(11,14,15) 103.9253 estimate D2E/DX2 ! ! A25 A(11,14,16) 108.7703 estimate D2E/DX2 ! ! A26 A(15,14,16) 108.993 estimate D2E/DX2 ! ! A27 A(3,17,18) 109.9128 estimate D2E/DX2 ! ! A28 A(3,17,19) 112.3947 estimate D2E/DX2 ! ! A29 A(18,17,19) 104.7814 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2563 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.7596 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.6587 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1554 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6114 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.7276 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.4736 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.1874 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9661 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 177.2728 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.5317 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -2.2294 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8171 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -176.9592 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -177.4143 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 4.8095 estimate D2E/DX2 ! ! D17 D(2,3,17,18) -96.9574 estimate D2E/DX2 ! ! D18 D(2,3,17,19) 19.3226 estimate D2E/DX2 ! ! D19 D(4,3,17,18) 81.2595 estimate D2E/DX2 ! ! D20 D(4,3,17,19) -162.4605 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0412 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.833 estimate D2E/DX2 ! ! D23 D(14,4,5,6) 177.7835 estimate D2E/DX2 ! ! D24 D(14,4,5,9) -2.0907 estimate D2E/DX2 ! ! D25 D(3,4,14,11) 46.8919 estimate D2E/DX2 ! ! D26 D(3,4,14,15) 161.971 estimate D2E/DX2 ! ! D27 D(3,4,14,16) -73.767 estimate D2E/DX2 ! ! D28 D(5,4,14,11) -130.869 estimate D2E/DX2 ! ! D29 D(5,4,14,15) -15.7898 estimate D2E/DX2 ! ! D30 D(5,4,14,16) 108.4721 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7588 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 179.5802 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.1155 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.5455 estimate D2E/DX2 ! ! D35 D(14,11,12,13) -87.6965 estimate D2E/DX2 ! ! D36 D(12,11,14,4) -63.4231 estimate D2E/DX2 ! ! D37 D(12,11,14,15) 175.5506 estimate D2E/DX2 ! ! D38 D(12,11,14,16) 59.5483 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.215222 -0.842928 -0.046212 2 6 0 1.942254 -1.401716 -0.168041 3 6 0 0.822544 -0.577175 -0.372299 4 6 0 0.996415 0.819296 -0.432122 5 6 0 2.277188 1.372566 -0.305825 6 6 0 3.385659 0.544176 -0.121250 7 1 0 4.078976 -1.488786 0.106390 8 1 0 1.819046 -2.481653 -0.112428 9 1 0 2.409449 2.453130 -0.349619 10 1 0 4.380265 0.976828 -0.030312 11 8 0 -1.636593 1.099081 0.747174 12 16 0 -2.385883 -0.403590 0.720663 13 8 0 -3.557101 -0.351598 -0.157762 14 6 0 -0.209598 1.702471 -0.581485 15 1 0 -0.017025 2.758748 -0.304855 16 1 0 -0.636663 1.669481 -1.602375 17 6 0 -0.520405 -1.178598 -0.561666 18 1 0 -0.753022 -1.252335 -1.647509 19 1 0 -0.572171 -2.219079 -0.190751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395541 0.000000 3 C 2.429376 1.405468 0.000000 4 C 2.799111 2.428424 1.408524 0.000000 5 C 2.419860 2.797822 2.433495 1.400870 0.000000 6 C 1.399549 2.423242 2.808917 2.425040 1.396068 7 H 1.089262 2.156032 3.415337 3.888370 3.406420 8 H 2.153860 1.088364 2.165083 3.416898 3.886168 9 H 3.406659 3.887297 3.420750 2.161686 1.089509 10 H 2.160808 3.408862 3.897340 3.411262 2.157649 11 O 5.285921 4.460913 3.179687 2.898577 4.062177 12 S 5.670405 4.529770 3.393921 3.776811 5.094373 13 O 6.791039 5.598728 4.390695 4.709647 6.085523 14 C 4.300577 3.799655 2.511148 1.502257 2.523674 15 H 4.846276 4.600756 3.440611 2.191970 2.680469 16 H 4.854983 4.259152 2.947853 2.181571 3.203081 17 C 3.785931 2.503879 1.483604 2.511793 3.794788 18 H 4.298689 3.078255 2.136448 2.971422 4.227575 19 H 4.032249 2.644037 2.161952 3.427892 4.586066 6 7 8 9 10 6 C 0.000000 7 H 2.159964 0.000000 8 H 3.407344 2.478094 0.000000 9 H 2.156211 4.305109 4.975632 0.000000 10 H 1.088439 2.487713 4.304379 2.483051 0.000000 11 O 5.126899 6.306773 5.049951 4.405322 6.068114 12 S 5.909126 6.584025 4.763802 5.683446 6.946242 13 O 7.000405 7.724807 5.782918 6.595683 8.048773 14 C 3.805172 5.389727 4.673575 2.734348 4.679444 15 H 4.064025 5.915056 5.556077 2.446054 4.752554 16 H 4.431604 5.927207 5.048006 3.385602 5.302897 17 C 4.291766 4.657985 2.715290 4.671023 5.380034 18 H 4.762940 5.145899 3.237782 5.041449 5.825387 19 H 4.827507 4.717498 2.406865 5.544802 5.896286 11 12 13 14 15 11 O 0.000000 12 S 1.679333 0.000000 13 O 2.571329 1.464952 0.000000 14 C 2.041012 3.296559 3.950256 0.000000 15 H 2.546421 4.082102 4.714661 1.108751 0.000000 16 H 2.616410 3.571260 3.834140 1.107109 1.803888 17 C 2.854253 2.392700 3.173104 2.897853 3.977692 18 H 3.470499 2.999140 3.300535 3.187883 4.293390 19 H 3.608723 2.723275 3.521133 3.957611 5.009987 16 17 18 19 16 H 0.000000 17 C 3.034493 0.000000 18 H 2.924480 1.112925 0.000000 19 H 4.137359 1.105829 1.757682 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 -3.139741 -0.992801 -0.277575 2 6 0 -1.865442 -1.499754 -0.019323 3 6 0 -0.801212 -0.628759 0.270713 4 6 0 -1.030055 0.761034 0.277680 5 6 0 -2.311484 1.262078 0.014370 6 6 0 -3.366313 0.388101 -0.254899 7 1 0 -3.960829 -1.674375 -0.496121 8 1 0 -1.698753 -2.575162 -0.035098 9 1 0 -2.486051 2.337506 0.017497 10 1 0 -4.362231 0.780350 -0.452348 11 8 0 1.693448 1.115093 -0.649101 12 16 0 2.490020 -0.356922 -0.511974 13 8 0 3.567608 -0.240900 0.473636 14 6 0 0.123250 1.692692 0.519910 15 1 0 -0.079262 2.734492 0.199020 16 1 0 0.449885 1.698540 1.577722 17 6 0 0.537650 -1.174145 0.604006 18 1 0 0.666028 -1.214997 1.708747 19 1 0 0.662540 -2.219813 0.266603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3445241 0.5539689 0.4784413 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 328.4090327573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.780120520711E-01 A.U. after 24 cycles NFock= 23 Conv=0.36D-08 -V/T= 1.0023 ********************************************************************** 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 -- -1.12655 -1.10968 -1.00377 -0.98584 -0.95875 Alpha occ. eigenvalues -- -0.89234 -0.84260 -0.78534 -0.75803 -0.72037 Alpha occ. eigenvalues -- -0.63173 -0.59378 -0.57960 -0.56129 -0.54219 Alpha occ. eigenvalues -- -0.52888 -0.52003 -0.51671 -0.49772 -0.48503 Alpha occ. eigenvalues -- -0.46958 -0.45753 -0.44866 -0.43014 -0.39562 Alpha occ. eigenvalues -- -0.37396 -0.36986 -0.35679 -0.30768 Alpha virt. eigenvalues -- -0.05196 -0.02259 0.00375 0.01593 0.03691 Alpha virt. eigenvalues -- 0.05350 0.08664 0.11853 0.14203 0.16163 Alpha virt. eigenvalues -- 0.16455 0.17011 0.17214 0.17671 0.18056 Alpha virt. eigenvalues -- 0.18168 0.19643 0.19799 0.20248 0.20751 Alpha virt. eigenvalues -- 0.21141 0.21684 0.21774 0.21901 0.22145 Alpha virt. eigenvalues -- 0.22191 0.24491 0.25726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053604 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269810 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.782608 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.204718 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.072534 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217091 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 0.857965 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837495 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858561 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844279 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.697816 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.809839 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 6.639588 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.832819 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867796 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858671 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609912 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828227 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 0.856667 Mulliken charges: 1 1 C -0.053604 2 C -0.269810 3 C 0.217392 4 C -0.204718 5 C -0.072534 6 C -0.217091 7 H 0.142035 8 H 0.162505 9 H 0.141439 10 H 0.155721 11 O -0.697816 12 S 1.190161 13 O -0.639588 14 C 0.167181 15 H 0.132204 16 H 0.141329 17 C -0.609912 18 H 0.171773 19 H 0.143333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088431 2 C -0.107305 3 C 0.217392 4 C -0.204718 5 C 0.068905 6 C -0.061370 11 O -0.697816 12 S 1.190161 13 O -0.639588 14 C 0.440714 17 C -0.294805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3572 Y= -0.3272 Z= -0.5534 Tot= 4.4043 N-N= 3.284090327573D+02 E-N=-5.864318334676D+02 KE=-3.373010700890D+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 -0.006195419 -0.006984791 -0.000318302 2 6 0.011068264 -0.001658986 0.004188705 3 6 -0.038512157 -0.003912826 -0.000755161 4 6 -0.041542498 0.012615351 0.006182369 5 6 0.009007793 0.001901828 0.005374832 6 6 -0.003020966 0.009070208 -0.001866570 7 1 0.000384236 -0.000172901 -0.000112937 8 1 -0.000364455 0.000060269 0.000015483 9 1 0.000455870 0.000184558 0.000127574 10 1 -0.000225105 -0.000001412 -0.000332603 11 8 0.027595453 -0.020764878 -0.039758307 12 16 0.070752370 0.052041689 -0.055554532 13 8 0.015681134 -0.008751934 0.009662986 14 6 0.009511966 -0.019142241 0.013448412 15 1 -0.015127967 -0.011945238 0.012729222 16 1 -0.016720412 -0.010518760 0.018566597 17 6 -0.009451196 -0.014326163 0.011873509 18 1 -0.010708324 0.011929785 0.016764227 19 1 -0.002588585 0.010376443 -0.000235503 ------------------------------------------------------------------- Cartesian Forces: Max 0.070752370 RMS 0.019123631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.091291347 RMS 0.018023447 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00983 0.01242 0.01542 0.01570 Eigenvalues --- 0.01822 0.02071 0.02087 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02546 0.05512 0.06848 Eigenvalues --- 0.08048 0.11426 0.13769 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22468 0.23222 0.24480 0.24988 0.24990 Eigenvalues --- 0.25000 0.31978 0.32292 0.32733 0.32908 Eigenvalues --- 0.33046 0.34080 0.34869 0.34898 0.34994 Eigenvalues --- 0.35002 0.38496 0.41093 0.41525 0.44721 Eigenvalues --- 0.45314 0.45848 0.46194 0.895611000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-5.73387967D-02 EMin= 2.82926988D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.09606750 RMS(Int)= 0.00682905 Iteration 2 RMS(Cart)= 0.00925298 RMS(Int)= 0.00157907 Iteration 3 RMS(Cart)= 0.00003054 RMS(Int)= 0.00157891 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00157891 Iteration 1 RMS(Cart)= 0.00025190 RMS(Int)= 0.00003361 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00003431 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 -0.00581 0.00000 -0.00903 -0.00886 2.62833 R2 2.64476 0.00331 0.00000 0.00410 0.00433 2.64909 R3 2.05841 0.00039 0.00000 0.00075 0.00075 2.05915 R4 2.65595 0.00868 0.00000 0.01392 0.01387 2.66982 R5 2.05671 -0.00002 0.00000 -0.00003 -0.00003 2.05668 R6 2.66173 0.02250 0.00000 0.03562 0.03498 2.69670 R7 2.80361 -0.01850 0.00000 -0.03506 -0.03465 2.76896 R8 2.64726 0.00801 0.00000 0.01252 0.01235 2.65961 R9 2.83885 -0.03215 0.00000 -0.06753 -0.06847 2.77038 R10 2.63819 -0.00732 0.00000 -0.01148 -0.01143 2.62676 R11 2.05887 0.00023 0.00000 0.00045 0.00045 2.05932 R12 2.05685 -0.00023 0.00000 -0.00045 -0.00045 2.05640 R13 3.17348 -0.07342 0.00000 -0.12908 -0.12890 3.04458 R14 3.85695 -0.09129 0.00000 0.00000 0.00000 3.85695 R15 2.76836 -0.01864 0.00000 -0.01520 -0.01520 2.75316 R16 4.52155 -0.06370 0.00000 0.00000 0.00000 4.52155 R17 2.09524 -0.01083 0.00000 -0.02188 -0.02188 2.07335 R18 2.09213 -0.01036 0.00000 -0.02083 -0.02083 2.07130 R19 2.10312 -0.01491 0.00000 -0.03047 -0.03047 2.07266 R20 2.08971 -0.00972 0.00000 -0.01948 -0.01948 2.07023 A1 2.09815 0.00202 0.00000 0.00205 0.00212 2.10027 A2 2.09225 -0.00092 0.00000 -0.00070 -0.00074 2.09151 A3 2.09278 -0.00110 0.00000 -0.00135 -0.00139 2.09139 A4 2.09958 0.00534 0.00000 0.01406 0.01384 2.11343 A5 2.08991 -0.00230 0.00000 -0.00572 -0.00561 2.08430 A6 2.09366 -0.00304 0.00000 -0.00837 -0.00826 2.08540 A7 2.08228 -0.00869 0.00000 -0.01947 -0.01943 2.06285 A8 2.09657 -0.01884 0.00000 -0.04720 -0.04617 2.05039 A9 2.10392 0.02747 0.00000 0.06615 0.06493 2.16885 A10 2.09509 -0.00337 0.00000 -0.00425 -0.00361 2.09148 A11 2.08058 0.02611 0.00000 0.05972 0.05697 2.13755 A12 2.10685 -0.02266 0.00000 -0.05457 -0.05277 2.05408 A13 2.09843 0.00399 0.00000 0.00962 0.00914 2.10758 A14 2.09332 -0.00154 0.00000 -0.00317 -0.00294 2.09038 A15 2.09143 -0.00245 0.00000 -0.00643 -0.00620 2.08523 A16 2.09266 0.00070 0.00000 -0.00200 -0.00206 2.09059 A17 2.09528 -0.00022 0.00000 0.00146 0.00149 2.09677 A18 2.09524 -0.00048 0.00000 0.00056 0.00059 2.09582 A19 2.17270 -0.04384 0.00000 -0.11832 -0.12187 2.05083 A20 1.91180 0.02032 0.00000 0.05137 0.05137 1.96317 A21 1.89944 -0.00084 0.00000 -0.02473 -0.02713 1.87231 A22 1.97777 0.01267 0.00000 0.06317 0.06002 2.03780 A23 1.96475 0.01044 0.00000 0.05341 0.04979 2.01454 A24 1.81384 -0.01810 0.00000 -0.08838 -0.08568 1.72816 A25 1.89840 -0.01287 0.00000 -0.06798 -0.06686 1.83154 A26 1.90229 0.00527 0.00000 0.04676 0.03929 1.94158 A27 1.91834 0.01853 0.00000 0.08251 0.07958 1.99792 A28 1.96166 0.00527 0.00000 0.03430 0.03136 1.99302 A29 1.82878 0.00213 0.00000 0.03917 0.03435 1.86313 D1 0.00447 -0.00023 0.00000 -0.00256 -0.00227 0.00220 D2 3.13740 -0.00054 0.00000 -0.00583 -0.00547 3.13192 D3 -3.13564 0.00023 0.00000 0.00200 0.00206 -3.13358 D4 -0.00271 -0.00008 0.00000 -0.00127 -0.00114 -0.00386 D5 0.01067 0.00020 0.00000 0.00167 0.00161 0.01228 D6 -3.13684 0.00057 0.00000 0.00517 0.00494 -3.13190 D7 -3.13241 -0.00026 0.00000 -0.00290 -0.00272 -3.13513 D8 0.00327 0.00011 0.00000 0.00060 0.00061 0.00388 D9 -0.01686 0.00011 0.00000 0.00151 0.00133 -0.01554 D10 3.09399 -0.00148 0.00000 -0.01656 -0.01575 3.07824 D11 3.13342 0.00042 0.00000 0.00477 0.00452 3.13794 D12 -0.03891 -0.00117 0.00000 -0.01330 -0.01256 -0.05147 D13 0.01426 0.00015 0.00000 0.00062 0.00044 0.01470 D14 -3.08852 -0.00197 0.00000 -0.02429 -0.02517 -3.11369 D15 -3.09646 0.00259 0.00000 0.02083 0.02091 -3.07556 D16 0.08394 0.00047 0.00000 -0.00409 -0.00471 0.07923 D17 -1.69223 -0.01355 0.00000 -0.11878 -0.12052 -1.81274 D18 0.33724 0.00412 0.00000 0.00332 0.00507 0.34232 D19 1.41824 -0.01582 0.00000 -0.13864 -0.14039 1.27786 D20 -2.83547 0.00185 0.00000 -0.01653 -0.01480 -2.85027 D21 0.00072 -0.00033 0.00000 -0.00182 -0.00138 -0.00066 D22 -3.13868 -0.00098 0.00000 -0.00810 -0.00774 3.13677 D23 3.10291 0.00293 0.00000 0.02608 0.02545 3.12836 D24 -0.03649 0.00228 0.00000 0.01979 0.01910 -0.01739 D25 0.81842 0.00830 0.00000 0.07624 0.07496 0.89338 D26 2.82693 -0.00722 0.00000 -0.01192 -0.01520 2.81173 D27 -1.28748 0.01838 0.00000 0.14447 0.14691 -1.14057 D28 -2.28409 0.00572 0.00000 0.04998 0.04881 -2.23529 D29 -0.27558 -0.00981 0.00000 -0.03819 -0.04135 -0.31694 D30 1.89320 0.01579 0.00000 0.11821 0.12076 2.01395 D31 -0.01324 0.00011 0.00000 0.00058 0.00027 -0.01297 D32 3.13427 -0.00026 0.00000 -0.00293 -0.00306 3.13120 D33 3.12616 0.00076 0.00000 0.00686 0.00661 3.13276 D34 -0.00952 0.00040 0.00000 0.00336 0.00327 -0.00625 D35 -1.53059 0.00993 0.00000 0.10569 0.10569 -1.42491 D36 -1.10694 0.00389 0.00000 0.05543 0.05669 -1.05025 D37 3.06394 -0.00058 0.00000 0.04233 0.04346 3.10740 D38 1.03931 0.00811 0.00000 0.06293 0.06158 1.10090 Item Value Threshold Converged? Maximum Force 0.073432 0.000450 NO RMS Force 0.013663 0.000300 NO Maximum Displacement 0.547970 0.001800 NO RMS Displacement 0.100943 0.001200 NO Predicted change in Energy=-3.280474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.176439 -0.841330 -0.041047 2 6 0 1.913923 -1.409697 -0.173291 3 6 0 0.769818 -0.606225 -0.376958 4 6 0 0.940192 0.809805 -0.424509 5 6 0 2.226093 1.365263 -0.287722 6 6 0 3.336923 0.549806 -0.105390 7 1 0 4.045975 -1.480915 0.107923 8 1 0 1.807644 -2.491978 -0.130035 9 1 0 2.355598 2.446509 -0.328708 10 1 0 4.327379 0.990471 -0.010542 11 8 0 -1.593330 1.238217 0.796074 12 16 0 -2.208028 -0.249855 0.736842 13 8 0 -3.267128 -0.376018 -0.255613 14 6 0 -0.185769 1.732718 -0.596755 15 1 0 -0.016905 2.777419 -0.307154 16 1 0 -0.705464 1.666501 -1.559530 17 6 0 -0.508494 -1.290894 -0.587106 18 1 0 -0.851982 -1.302265 -1.628673 19 1 0 -0.524332 -2.329211 -0.238090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390854 0.000000 3 C 2.441297 1.412807 0.000000 4 C 2.806081 2.436689 1.427034 0.000000 5 C 2.415172 2.794808 2.452644 1.407405 0.000000 6 C 1.401839 2.422642 2.828460 2.431822 1.390021 7 H 1.089658 2.151696 3.425404 3.895737 3.401358 8 H 2.146196 1.088346 2.166592 3.426508 3.883075 9 H 3.400943 3.884528 3.440379 2.165953 1.089745 10 H 2.163582 3.407647 3.916623 3.417169 2.152371 11 O 5.270292 4.500215 3.219074 2.844660 3.972247 12 S 5.472425 4.377677 3.199237 3.518935 4.829055 13 O 6.463908 5.283802 4.045325 4.374499 5.762688 14 C 4.270711 3.802999 2.536160 1.466023 2.459188 15 H 4.833591 4.612804 3.474601 2.191190 2.650585 16 H 4.864583 4.271515 2.956385 2.174944 3.209714 17 C 3.752202 2.460379 1.465270 2.556964 3.823973 18 H 4.354445 3.127285 2.163677 3.020387 4.288170 19 H 3.993535 2.606683 2.159350 3.468862 4.606131 6 7 8 9 10 6 C 0.000000 7 H 2.161500 0.000000 8 H 3.404666 2.467589 0.000000 9 H 2.147173 4.297986 4.972764 0.000000 10 H 1.088202 2.490175 4.300092 2.471679 0.000000 11 O 5.059045 6.298332 5.132120 4.280086 5.980535 12 S 5.665271 6.404966 4.680194 5.406705 6.693918 13 O 6.670323 7.405027 5.499670 6.291824 7.720356 14 C 3.748344 5.360192 4.694633 2.653280 4.611191 15 H 4.031269 5.900228 5.579148 2.395566 4.706800 16 H 4.438741 5.938248 5.064791 3.390197 5.309038 17 C 4.290392 4.611113 2.648776 4.715716 5.377985 18 H 4.826747 5.199775 3.276423 5.102136 5.890736 19 H 4.818261 4.661227 2.340146 5.577608 5.883125 11 12 13 14 15 11 O 0.000000 12 S 1.611124 0.000000 13 O 2.552137 1.456907 0.000000 14 C 2.041012 3.130273 3.749389 0.000000 15 H 2.464015 3.880121 4.528882 1.097171 0.000000 16 H 2.553548 3.347155 3.526217 1.096086 1.810166 17 C 3.080009 2.392700 2.925226 3.040801 4.107457 18 H 3.589295 2.922685 2.928507 3.274113 4.368935 19 H 3.865073 2.847638 3.367224 4.091763 5.132243 16 17 18 19 16 H 0.000000 17 C 3.119389 0.000000 18 H 2.973183 1.096802 0.000000 19 H 4.212448 1.095520 1.759457 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 -3.080306 -0.931569 -0.309058 2 6 0 -1.829067 -1.488678 -0.067179 3 6 0 -0.719407 -0.676795 0.257669 4 6 0 -0.910996 0.736249 0.312688 5 6 0 -2.184925 1.280283 0.063850 6 6 0 -3.263334 0.456392 -0.236805 7 1 0 -3.923857 -1.577644 -0.550640 8 1 0 -1.705808 -2.568809 -0.118383 9 1 0 -2.331075 2.359172 0.110573 10 1 0 -4.245722 0.888065 -0.417793 11 8 0 1.721253 1.213578 -0.654530 12 16 0 2.345912 -0.268656 -0.562306 13 8 0 3.307733 -0.401270 0.523923 14 6 0 0.182103 1.667916 0.606550 15 1 0 0.028535 2.715780 0.319874 16 1 0 0.609054 1.589996 1.613052 17 6 0 0.541615 -1.351409 0.576628 18 1 0 0.785026 -1.377795 1.645754 19 1 0 0.603262 -2.383067 0.213245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2198748 0.6016657 0.5112388 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 331.1610881290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 -0.027279 -0.001682 0.007179 Ang= -3.24 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) = 0.467137007611E-01 A.U. after 18 cycles NFock= 17 Conv=0.87D-08 -V/T= 1.0014 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 -0.006682174 -0.009251788 -0.000035997 2 6 0.013601275 0.000423004 0.006904009 3 6 -0.025917901 0.000318616 -0.008950471 4 6 -0.031974879 -0.000521779 0.003247307 5 6 0.012264992 -0.000569405 0.007515001 6 6 -0.002616356 0.010577856 -0.001570163 7 1 0.000647705 -0.000042077 -0.000258438 8 1 -0.000561099 -0.000466445 -0.000095275 9 1 -0.000044173 0.000587844 0.000164663 10 1 0.000197597 -0.000324427 -0.000362458 11 8 0.035808420 -0.023249369 -0.044560658 12 16 0.049346289 0.021956524 -0.046275775 13 8 0.002705907 -0.003399332 0.008166266 14 6 -0.006290471 -0.017289551 0.018299792 15 1 -0.008562011 -0.006511029 0.008705232 16 1 -0.014829979 -0.007830526 0.013920266 17 6 -0.003269614 0.017770255 0.021543020 18 1 -0.008905780 0.010188551 0.011998555 19 1 -0.004917749 0.007633079 0.001645124 ------------------------------------------------------------------- Cartesian Forces: Max 0.049346289 RMS 0.015657318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072265704 RMS 0.012742791 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.13D-02 DEPred=-3.28D-02 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 5.0454D-01 1.3060D+00 Trust test= 9.54D-01 RLast= 4.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00994 0.01253 0.01530 0.01671 Eigenvalues --- 0.01896 0.02073 0.02088 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02689 0.04127 0.05967 Eigenvalues --- 0.08258 0.11310 0.13574 0.15712 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16051 0.21782 Eigenvalues --- 0.22006 0.22487 0.23595 0.24485 0.24991 Eigenvalues --- 0.27631 0.31608 0.32234 0.32644 0.32852 Eigenvalues --- 0.33036 0.34681 0.34870 0.34898 0.34994 Eigenvalues --- 0.35004 0.36788 0.41508 0.42569 0.45203 Eigenvalues --- 0.45785 0.46099 0.50864 0.893841000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-4.44670687D-02 EMin= 2.95639725D-03 Quartic linear search produced a step of 0.68372. Iteration 1 RMS(Cart)= 0.14385519 RMS(Int)= 0.02783850 Iteration 2 RMS(Cart)= 0.03198568 RMS(Int)= 0.00908170 Iteration 3 RMS(Cart)= 0.00123740 RMS(Int)= 0.00901899 Iteration 4 RMS(Cart)= 0.00003382 RMS(Int)= 0.00901897 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00901897 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00901897 Iteration 1 RMS(Cart)= 0.00119609 RMS(Int)= 0.00015369 Iteration 2 RMS(Cart)= 0.00005081 RMS(Int)= 0.00015677 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00015704 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 -0.00592 -0.00606 -0.01937 -0.02444 2.60389 R2 2.64909 0.00651 0.00296 0.02045 0.02478 2.67387 R3 2.05915 0.00051 0.00051 0.00206 0.00257 2.06173 R4 2.66982 0.00891 0.00948 0.02972 0.03887 2.70869 R5 2.05668 0.00051 -0.00002 0.00197 0.00195 2.05863 R6 2.69670 -0.00870 0.02392 -0.02065 -0.00085 2.69585 R7 2.76896 -0.02605 -0.02369 -0.10752 -0.12914 2.63982 R8 2.65961 0.01027 0.00844 0.03351 0.04098 2.70059 R9 2.77038 -0.01948 -0.04681 -0.08914 -0.14117 2.62922 R10 2.62676 -0.00506 -0.00781 -0.01698 -0.02442 2.60234 R11 2.05932 0.00057 0.00031 0.00227 0.00258 2.06190 R12 2.05640 0.00002 -0.00031 0.00000 -0.00031 2.05610 R13 3.04458 -0.04425 -0.08813 -0.17707 -0.26397 2.78062 R14 3.85695 -0.07227 0.00000 0.00000 0.00000 3.85695 R15 2.75316 -0.00724 -0.01039 -0.01506 -0.02546 2.72770 R16 4.52155 -0.05722 0.00000 0.00000 0.00000 4.52155 R17 2.07335 -0.00522 -0.01496 -0.02435 -0.03932 2.03404 R18 2.07130 -0.00472 -0.01424 -0.02210 -0.03634 2.03496 R19 2.07266 -0.00871 -0.02083 -0.04017 -0.06100 2.01165 R20 2.07023 -0.00664 -0.01332 -0.02960 -0.04292 2.02731 A1 2.10027 -0.00037 0.00145 -0.00198 -0.00018 2.10009 A2 2.09151 0.00054 -0.00051 0.00361 0.00291 2.09441 A3 2.09139 -0.00016 -0.00095 -0.00157 -0.00272 2.08868 A4 2.11343 0.00058 0.00947 0.00427 0.01238 2.12581 A5 2.08430 0.00026 -0.00384 0.00201 -0.00115 2.08315 A6 2.08540 -0.00084 -0.00565 -0.00622 -0.01120 2.07420 A7 2.06285 0.00073 -0.01328 0.00164 -0.01177 2.05108 A8 2.05039 0.00634 -0.03157 0.02736 0.00139 2.05179 A9 2.16885 -0.00696 0.04440 -0.02594 0.01143 2.18028 A10 2.09148 -0.00150 -0.00247 -0.00967 -0.00849 2.08298 A11 2.13755 0.00346 0.03895 0.02794 0.05265 2.19020 A12 2.05408 -0.00196 -0.03608 -0.01844 -0.04413 2.00995 A13 2.10758 0.00115 0.00625 0.00857 0.01209 2.11967 A14 2.09038 -0.00067 -0.00201 -0.00494 -0.00574 2.08464 A15 2.08523 -0.00049 -0.00424 -0.00370 -0.00672 2.07850 A16 2.09059 -0.00058 -0.00141 -0.00285 -0.00450 2.08609 A17 2.09677 -0.00006 0.00102 -0.00114 0.00000 2.09677 A18 2.09582 0.00064 0.00040 0.00398 0.00451 2.10033 A19 2.05083 -0.00304 -0.08332 -0.02320 -0.11966 1.93117 A20 1.96317 0.01363 0.03513 0.07552 0.11065 2.07382 A21 1.87231 0.00185 -0.01855 -0.00436 -0.03332 1.83898 A22 2.03780 0.00094 0.04104 0.01717 0.03930 2.07710 A23 2.01454 0.01230 0.03404 0.11651 0.12824 2.14278 A24 1.72816 -0.00800 -0.05858 -0.09378 -0.14013 1.58803 A25 1.83154 -0.01575 -0.04571 -0.15083 -0.18517 1.64637 A26 1.94158 0.00266 0.02687 0.05021 0.04133 1.98291 A27 1.99792 0.01185 0.05441 0.12102 0.14578 2.14370 A28 1.99302 0.00799 0.02144 0.09052 0.08184 2.07485 A29 1.86313 0.00116 0.02348 0.06384 0.05211 1.91524 D1 0.00220 0.00073 -0.00155 0.01933 0.01817 0.02037 D2 3.13192 0.00091 -0.00374 0.02497 0.02198 -3.12928 D3 -3.13358 0.00036 0.00141 0.00808 0.00941 -3.12417 D4 -0.00386 0.00054 -0.00078 0.01372 0.01322 0.00936 D5 0.01228 -0.00025 0.00110 -0.00583 -0.00502 0.00726 D6 -3.13190 -0.00021 0.00338 -0.00731 -0.00433 -3.13623 D7 -3.13513 0.00012 -0.00186 0.00544 0.00373 -3.13139 D8 0.00388 0.00017 0.00042 0.00395 0.00442 0.00830 D9 -0.01554 -0.00016 0.00091 -0.00672 -0.00545 -0.02099 D10 3.07824 0.00207 -0.01077 0.06010 0.05071 3.12895 D11 3.13794 -0.00035 0.00309 -0.01241 -0.00931 3.12862 D12 -0.05147 0.00188 -0.00859 0.05440 0.04685 -0.00462 D13 0.01470 -0.00094 0.00030 -0.01922 -0.01965 -0.00495 D14 -3.11369 -0.00080 -0.01721 -0.00359 -0.02132 -3.13502 D15 -3.07556 -0.00375 0.01429 -0.09260 -0.08001 3.12762 D16 0.07923 -0.00361 -0.00322 -0.07697 -0.08168 -0.00245 D17 -1.81274 -0.01496 -0.08240 -0.25010 -0.34118 -2.15392 D18 0.34232 0.00332 0.00347 0.01606 0.02681 0.36913 D19 1.27786 -0.01232 -0.09599 -0.17788 -0.28115 0.99670 D20 -2.85027 0.00596 -0.01012 0.08828 0.08683 -2.76344 D21 -0.00066 0.00145 -0.00095 0.03296 0.03307 0.03241 D22 3.13677 0.00040 -0.00529 0.01215 0.00757 -3.13884 D23 3.12836 0.00135 0.01740 0.01841 0.03527 -3.11955 D24 -0.01739 0.00030 0.01306 -0.00240 0.00978 -0.00762 D25 0.89338 -0.00033 0.05125 -0.02147 0.02223 0.91561 D26 2.81173 -0.00850 -0.01039 -0.13101 -0.15164 2.66009 D27 -1.14057 0.01092 0.10044 0.10225 0.21194 -0.92862 D28 -2.23529 -0.00020 0.03337 -0.00621 0.02040 -2.21489 D29 -0.31694 -0.00836 -0.02827 -0.11575 -0.15346 -0.47040 D30 2.01395 0.01106 0.08256 0.11751 0.21012 2.22407 D31 -0.01297 -0.00086 0.00018 -0.02043 -0.02068 -0.03365 D32 3.13120 -0.00090 -0.00209 -0.01894 -0.02136 3.10984 D33 3.13276 0.00019 0.00452 0.00033 0.00473 3.13749 D34 -0.00625 0.00015 0.00224 0.00182 0.00404 -0.00220 D35 -1.42491 -0.00751 0.07226 -0.24945 -0.17720 -1.60210 D36 -1.05025 -0.00897 0.03876 -0.27063 -0.22645 -1.27670 D37 3.10740 -0.00701 0.02972 -0.24457 -0.20427 2.90313 D38 1.10090 -0.00222 0.04210 -0.21900 -0.18342 0.91748 Item Value Threshold Converged? Maximum Force 0.044260 0.000450 NO RMS Force 0.008139 0.000300 NO Maximum Displacement 0.644503 0.001800 NO RMS Displacement 0.148723 0.001200 NO Predicted change in Energy=-4.140661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.221627 -0.825536 -0.067845 2 6 0 1.989376 -1.428217 -0.198215 3 6 0 0.793228 -0.665281 -0.402495 4 6 0 0.916164 0.755470 -0.441112 5 6 0 2.203691 1.351921 -0.271363 6 6 0 3.335344 0.584246 -0.108754 7 1 0 4.115435 -1.435699 0.070477 8 1 0 1.918611 -2.514346 -0.152803 9 1 0 2.299111 2.438522 -0.298040 10 1 0 4.310521 1.056693 -0.010492 11 8 0 -1.524946 1.145858 0.781606 12 16 0 -2.203702 -0.105908 0.410795 13 8 0 -3.421215 -0.034962 -0.361305 14 6 0 -0.132094 1.652313 -0.621675 15 1 0 -0.048738 2.642707 -0.208472 16 1 0 -0.820433 1.585861 -1.447135 17 6 0 -0.406319 -1.368132 -0.538533 18 1 0 -1.040696 -1.268032 -1.387503 19 1 0 -0.466417 -2.369159 -0.157419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377920 0.000000 3 C 2.456582 1.433379 0.000000 4 C 2.820296 2.445255 1.426582 0.000000 5 C 2.412246 2.789346 2.464895 1.429089 0.000000 6 C 1.414953 2.422735 2.847799 2.447900 1.377100 7 H 1.091019 2.142983 3.443008 3.911301 3.397417 8 H 2.134748 1.089379 2.178962 3.432159 3.878576 9 H 3.399720 3.880409 3.451403 2.183043 1.091108 10 H 2.175262 3.405544 3.935761 3.434797 2.143349 11 O 5.209406 4.465017 3.171159 2.757981 3.879940 12 S 5.493738 4.438614 3.155301 3.346831 4.692091 13 O 6.696154 5.589477 4.261517 4.409536 5.794057 14 C 4.206413 3.764256 2.505095 1.391322 2.380934 15 H 4.769043 4.552630 3.418967 2.132328 2.596829 16 H 4.904643 4.305752 2.960205 2.171958 3.253074 17 C 3.698372 2.420493 1.396932 2.503624 3.779183 18 H 4.483827 3.259050 2.167216 2.969767 4.316940 19 H 3.999058 2.630201 2.133066 3.428603 4.581364 6 7 8 9 10 6 C 0.000000 7 H 2.172750 0.000000 8 H 3.407396 2.457513 0.000000 9 H 2.132591 4.294697 4.969585 0.000000 10 H 1.088040 2.501325 4.300442 2.457215 0.000000 11 O 4.972984 6.243720 5.111585 4.178520 5.889656 12 S 5.606003 6.466502 4.807461 5.220335 6.630552 13 O 6.789572 7.677864 5.891058 6.232516 7.816298 14 C 3.664284 5.296828 4.667578 2.575582 4.523841 15 H 3.962223 5.835370 5.519851 2.358413 4.643035 16 H 4.479395 5.982956 5.097976 3.432056 5.354498 17 C 4.242232 4.563082 2.620667 4.676302 5.329839 18 H 4.920962 5.360924 3.440245 5.106837 5.994667 19 H 4.814391 4.681522 2.389448 5.548127 5.880237 11 12 13 14 15 11 O 0.000000 12 S 1.471438 0.000000 13 O 2.509267 1.443437 0.000000 14 C 2.041012 2.906698 3.705807 0.000000 15 H 2.323790 3.547146 4.308929 1.076366 0.000000 16 H 2.378493 2.868348 3.251179 1.076853 1.801867 17 C 3.051924 2.392700 3.301264 3.034007 4.040251 18 H 3.281219 2.436593 2.870612 3.152851 4.203329 19 H 3.789143 2.909180 3.771058 4.061963 5.029499 16 17 18 19 16 H 0.000000 17 C 3.118192 0.000000 18 H 2.863001 1.064521 0.000000 19 H 4.175031 1.072807 1.747966 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 -3.161893 -0.806795 -0.247721 2 6 0 -1.958431 -1.453665 -0.069110 3 6 0 -0.752744 -0.737557 0.227680 4 6 0 -0.833441 0.684494 0.307653 5 6 0 -2.090009 1.328231 0.086439 6 6 0 -3.233862 0.603922 -0.165317 7 1 0 -4.064891 -1.382384 -0.456563 8 1 0 -1.919001 -2.539511 -0.147403 9 1 0 -2.152958 2.415964 0.144673 10 1 0 -4.186676 1.111185 -0.301920 11 8 0 1.684433 1.033348 -0.762428 12 16 0 2.301662 -0.251409 -0.396972 13 8 0 3.474740 -0.245545 0.444076 14 6 0 0.230185 1.540006 0.577047 15 1 0 0.201389 2.545401 0.193750 16 1 0 0.867890 1.424348 1.437028 17 6 0 0.414645 -1.483595 0.406707 18 1 0 1.002339 -1.431855 1.292790 19 1 0 0.465236 -2.473268 -0.004269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217489 0.5985461 0.5094444 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 333.3502869176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.003746 -0.004790 0.011179 Ang= -1.46 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) = 0.287832678381E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 1.0008 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 -0.011876299 -0.019034112 0.000019029 2 6 0.024269053 -0.000959132 0.012827285 3 6 -0.015596397 -0.009032730 -0.007648538 4 6 -0.007527824 0.005613537 -0.005299996 5 6 0.027239538 -0.002718312 0.011654584 6 6 -0.007717605 0.019800828 -0.001619796 7 1 0.000416914 0.001045757 -0.000874333 8 1 -0.001294150 0.000009051 -0.000837817 9 1 -0.001471373 0.000137821 0.000196047 10 1 0.000447793 -0.001234760 -0.000466846 11 8 0.023759271 0.003246010 -0.020776132 12 16 -0.004941248 -0.003775387 0.010847366 13 8 0.011447573 -0.008655799 -0.002616601 14 6 -0.011386987 -0.000871691 0.004728680 15 1 -0.000601446 0.007727507 0.000842823 16 1 -0.010510677 -0.006332581 0.005323237 17 6 -0.008466863 0.013407312 -0.003236151 18 1 -0.005059127 0.005549666 -0.006386490 19 1 -0.001130145 -0.003922986 0.003323649 ------------------------------------------------------------------- Cartesian Forces: Max 0.027239538 RMS 0.009606808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037501945 RMS 0.009410428 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.79D-02 DEPred=-4.14D-02 R= 4.33D-01 Trust test= 4.33D-01 RLast= 8.83D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.01027 0.01190 0.01557 0.01801 Eigenvalues --- 0.01937 0.02069 0.02088 0.02101 0.02112 Eigenvalues --- 0.02117 0.02124 0.02132 0.03435 0.05914 Eigenvalues --- 0.08788 0.11658 0.14820 0.15839 0.15995 Eigenvalues --- 0.16000 0.16000 0.16042 0.16381 0.17779 Eigenvalues --- 0.21997 0.22480 0.23531 0.24517 0.26022 Eigenvalues --- 0.28297 0.31920 0.32300 0.32632 0.32885 Eigenvalues --- 0.33035 0.34869 0.34896 0.34994 0.35001 Eigenvalues --- 0.35121 0.37359 0.41481 0.42820 0.45669 Eigenvalues --- 0.46021 0.47484 0.49917 0.893441000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-3.66167915D-02 EMin= 5.28268096D-03 Quartic linear search produced a step of -0.22082. Iteration 1 RMS(Cart)= 0.19381900 RMS(Int)= 0.03307141 Iteration 2 RMS(Cart)= 0.09270245 RMS(Int)= 0.00708682 Iteration 3 RMS(Cart)= 0.00509227 RMS(Int)= 0.00616972 Iteration 4 RMS(Cart)= 0.00021435 RMS(Int)= 0.00616962 Iteration 5 RMS(Cart)= 0.00000972 RMS(Int)= 0.00616962 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00616962 Iteration 1 RMS(Cart)= 0.00249170 RMS(Int)= 0.00038306 Iteration 2 RMS(Cart)= 0.00015630 RMS(Int)= 0.00039407 Iteration 3 RMS(Cart)= 0.00000974 RMS(Int)= 0.00039548 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00039557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60389 -0.01000 0.00540 -0.03284 -0.02617 2.57772 R2 2.67387 0.01573 -0.00547 0.04388 0.04035 2.71422 R3 2.06173 -0.00035 -0.00057 0.00168 0.00111 2.06284 R4 2.70869 0.01412 -0.00858 0.05021 0.04103 2.74973 R5 2.05863 0.00004 -0.00043 0.00235 0.00192 2.06055 R6 2.69585 0.00757 0.00019 -0.02506 -0.03115 2.66470 R7 2.63982 -0.00109 0.02852 -0.11729 -0.08655 2.55327 R8 2.70059 0.01670 -0.00905 0.05746 0.04715 2.74774 R9 2.62922 0.00563 0.03117 -0.08649 -0.06253 2.56669 R10 2.60234 -0.00909 0.00539 -0.02890 -0.02282 2.57953 R11 2.06190 0.00000 -0.00057 0.00255 0.00198 2.06388 R12 2.05610 -0.00018 0.00007 -0.00020 -0.00014 2.05596 R13 2.78062 0.00151 0.05829 -0.17885 -0.11808 2.66253 R14 3.85695 -0.01409 0.00000 0.00000 0.00000 3.85695 R15 2.72770 -0.00868 0.00562 -0.02097 -0.01535 2.71235 R16 4.52155 -0.01972 0.00000 0.00000 0.00000 4.52155 R17 2.03404 0.00739 0.00868 -0.01156 -0.00288 2.03116 R18 2.03496 0.00303 0.00803 -0.01659 -0.00857 2.02639 R19 2.01165 0.00863 0.01347 -0.02589 -0.01242 1.99924 R20 2.02731 0.00490 0.00948 -0.02233 -0.01285 2.01446 A1 2.10009 0.00283 0.00004 0.00281 0.00340 2.10349 A2 2.09441 -0.00032 -0.00064 0.00476 0.00380 2.09821 A3 2.08868 -0.00251 0.00060 -0.00754 -0.00725 2.08143 A4 2.12581 -0.00111 -0.00273 -0.00223 -0.00697 2.11884 A5 2.08315 0.00196 0.00025 0.00963 0.01074 2.09389 A6 2.07420 -0.00088 0.00247 -0.00761 -0.00438 2.06982 A7 2.05108 -0.00102 0.00260 0.00369 0.00631 2.05739 A8 2.05179 0.01158 -0.00031 0.06874 0.07658 2.12837 A9 2.18028 -0.01053 -0.00252 -0.07242 -0.08286 2.09742 A10 2.08298 -0.00097 0.00188 -0.00595 0.00011 2.08310 A11 2.19020 -0.01967 -0.01163 -0.03861 -0.06887 2.12133 A12 2.00995 0.02063 0.00975 0.04433 0.06815 2.07810 A13 2.11967 -0.00190 -0.00267 0.00061 -0.00538 2.11429 A14 2.08464 -0.00057 0.00127 -0.00591 -0.00301 2.08162 A15 2.07850 0.00252 0.00148 0.00555 0.00867 2.08717 A16 2.08609 0.00217 0.00099 0.00056 0.00150 2.08759 A17 2.09677 -0.00238 0.00000 -0.00715 -0.00715 2.08962 A18 2.10033 0.00022 -0.00100 0.00657 0.00559 2.10592 A19 1.93117 0.03750 0.02642 0.05905 0.05495 1.98612 A20 2.07382 0.02157 -0.02443 0.12259 0.09815 2.17197 A21 1.83898 -0.00748 0.00736 -0.03437 -0.05284 1.78614 A22 2.07710 0.00936 -0.00868 0.02363 0.01674 2.09384 A23 2.14278 -0.00464 -0.02832 0.07599 0.04646 2.18924 A24 1.58803 -0.00938 0.03094 -0.11626 -0.06722 1.52081 A25 1.64637 0.00811 0.04089 -0.10531 -0.06148 1.58489 A26 1.98291 -0.00100 -0.00913 0.00514 -0.00520 1.97772 A27 2.14370 -0.00385 -0.03219 0.06082 0.03004 2.17374 A28 2.07485 0.00276 -0.01807 0.05576 0.03911 2.11396 A29 1.91524 0.00254 -0.01151 0.01402 0.00405 1.91929 D1 0.02037 0.00008 -0.00401 0.01120 0.00797 0.02834 D2 -3.12928 -0.00320 -0.00485 -0.01961 -0.02285 3.13105 D3 -3.12417 0.00196 -0.00208 0.02465 0.02232 -3.10185 D4 0.00936 -0.00132 -0.00292 -0.00617 -0.00849 0.00087 D5 0.00726 0.00186 0.00111 0.01514 0.01532 0.02258 D6 -3.13623 0.00097 0.00096 0.00595 0.00594 -3.13029 D7 -3.13139 -0.00002 -0.00082 0.00172 0.00109 -3.13031 D8 0.00830 -0.00091 -0.00098 -0.00748 -0.00830 0.00000 D9 -0.02099 -0.00332 0.00120 -0.03678 -0.03480 -0.05579 D10 3.12895 -0.00653 -0.01120 -0.03744 -0.04496 3.08398 D11 3.12862 -0.00007 0.00206 -0.00620 -0.00446 3.12417 D12 -0.00462 -0.00328 -0.01034 -0.00686 -0.01463 -0.01925 D13 -0.00495 0.00478 0.00434 0.03668 0.03836 0.03341 D14 -3.13502 0.00616 0.00471 0.06272 0.06623 -3.06878 D15 3.12762 0.00837 0.01767 0.03817 0.04917 -3.10640 D16 -0.00245 0.00974 0.01804 0.06421 0.07705 0.07460 D17 -2.15392 -0.00080 0.07534 -0.17447 -0.10065 -2.25457 D18 0.36913 0.00287 -0.00592 0.07468 0.06673 0.43586 D19 0.99670 -0.00433 0.06208 -0.17565 -0.11154 0.88516 D20 -2.76344 -0.00066 -0.01917 0.07349 0.05584 -2.70760 D21 0.03241 -0.00313 -0.00730 -0.01200 -0.01652 0.01588 D22 -3.13884 -0.00091 -0.00167 -0.00200 -0.00188 -3.14072 D23 -3.11955 -0.00461 -0.00779 -0.03591 -0.04458 3.11905 D24 -0.00762 -0.00239 -0.00216 -0.02592 -0.02993 -0.03754 D25 0.91561 0.01799 -0.00491 0.18638 0.16527 1.08087 D26 2.66009 0.00565 0.03348 0.03432 0.05872 2.71881 D27 -0.92862 0.01537 -0.04680 0.31113 0.26446 -0.66416 D28 -2.21489 0.01943 -0.00450 0.21172 0.19346 -2.02142 D29 -0.47040 0.00709 0.03389 0.05966 0.08691 -0.38349 D30 2.22407 0.01681 -0.04640 0.33647 0.29266 2.51673 D31 -0.03365 -0.00029 0.00457 -0.01456 -0.01095 -0.04460 D32 3.10984 0.00061 0.00472 -0.00533 -0.00146 3.10838 D33 3.13749 -0.00245 -0.00104 -0.02433 -0.02545 3.11205 D34 -0.00220 -0.00155 -0.00089 -0.01510 -0.01596 -0.01816 D35 -1.60210 0.02069 0.03913 0.12551 0.16463 -1.43747 D36 -1.27670 0.01505 0.05001 0.12827 0.18423 -1.09247 D37 2.90313 0.00964 0.04511 0.14791 0.19200 3.09513 D38 0.91748 0.01106 0.04050 0.15874 0.20013 1.11760 Item Value Threshold Converged? Maximum Force 0.038202 0.000450 NO RMS Force 0.009148 0.000300 NO Maximum Displacement 1.075293 0.001800 NO RMS Displacement 0.276892 0.001200 NO Predicted change in Energy=-3.058688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126644 -0.854873 0.061896 2 6 0 1.906924 -1.422801 -0.162684 3 6 0 0.748840 -0.616314 -0.517249 4 6 0 0.907487 0.784307 -0.555650 5 6 0 2.214427 1.361261 -0.284973 6 6 0 3.292792 0.569831 -0.012828 7 1 0 3.990780 -1.481505 0.290388 8 1 0 1.793063 -2.506113 -0.113339 9 1 0 2.335560 2.446285 -0.314269 10 1 0 4.273694 1.008282 0.158245 11 8 0 -1.376177 1.219706 0.782476 12 16 0 -1.840948 -0.109737 0.823879 13 8 0 -2.955706 -0.603982 0.066799 14 6 0 -0.142389 1.612008 -0.795370 15 1 0 -0.113543 2.629564 -0.450349 16 1 0 -0.939908 1.420535 -1.486146 17 6 0 -0.448262 -1.172340 -0.805942 18 1 0 -1.017883 -0.954888 -1.670527 19 1 0 -0.716844 -2.130905 -0.424640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364073 0.000000 3 C 2.458916 1.455093 0.000000 4 C 2.827177 2.454511 1.410100 0.000000 5 C 2.421509 2.803661 2.472388 1.454041 0.000000 6 C 1.436304 2.431803 2.851854 2.455675 1.365026 7 H 1.091608 2.133348 3.451233 3.918722 3.401146 8 H 2.129727 1.090396 2.196562 3.436094 3.894045 9 H 3.415400 3.895707 3.455198 2.204502 1.092157 10 H 2.190058 3.408044 3.939569 3.448357 2.135794 11 O 5.009841 4.319134 3.094504 2.682400 3.748589 12 S 5.080631 4.091942 2.960109 3.202547 4.454151 13 O 6.087524 4.936425 3.750323 4.151993 5.542220 14 C 4.184134 3.716186 2.416001 1.358232 2.424451 15 H 4.785656 4.537257 3.359152 2.111531 2.656197 16 H 4.910271 4.235630 2.817692 2.164134 3.375820 17 C 3.692408 2.454264 1.351134 2.393568 3.712204 18 H 4.493149 3.323707 2.136818 2.823968 4.210954 19 H 4.078893 2.730236 2.109690 3.339771 4.561478 6 7 8 9 10 6 C 0.000000 7 H 2.187946 0.000000 8 H 3.423553 2.458205 0.000000 9 H 2.127967 4.304985 4.986072 0.000000 10 H 1.087968 2.509292 4.310251 2.459164 0.000000 11 O 4.780598 6.028509 4.972755 4.060090 5.688182 12 S 5.245682 6.014600 4.452755 5.027111 6.251551 13 O 6.358294 7.005262 5.118726 6.119382 7.407563 14 C 3.674095 5.275583 4.601093 2.658516 4.558032 15 H 4.004628 5.856197 5.488524 2.459718 4.716650 16 H 4.561811 5.990792 4.977177 3.626865 5.482301 17 C 4.202342 4.582861 2.698553 4.591933 5.289768 18 H 4.863605 5.404555 3.568270 4.965178 5.932894 19 H 4.851880 4.805695 2.556819 5.502728 5.924502 11 12 13 14 15 11 O 0.000000 12 S 1.408952 0.000000 13 O 2.516534 1.435316 0.000000 14 C 2.041012 2.910580 3.683572 0.000000 15 H 2.258717 3.480137 4.336030 1.074845 0.000000 16 H 2.318902 2.913729 3.251730 1.072320 1.793740 17 C 3.017612 2.392700 2.715139 2.801118 3.833139 18 H 3.297644 2.759307 2.626136 2.849797 3.892937 19 H 3.621939 2.628217 2.754180 3.804843 4.798614 16 17 18 19 16 H 0.000000 17 C 2.725324 0.000000 18 H 2.383843 1.057951 0.000000 19 H 3.713391 1.066008 1.739504 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 -2.913643 -0.951644 -0.421788 2 6 0 -1.717373 -1.506154 -0.072286 3 6 0 -0.616670 -0.689012 0.415595 4 6 0 -0.799088 0.708747 0.452678 5 6 0 -2.077172 1.271723 0.047961 6 6 0 -3.107820 0.469618 -0.349140 7 1 0 -3.738521 -1.586695 -0.750262 8 1 0 -1.582937 -2.587113 -0.121457 9 1 0 -2.216681 2.354559 0.076431 10 1 0 -4.070632 0.897158 -0.620945 11 8 0 1.609901 1.192024 -0.623653 12 16 0 2.095877 -0.130450 -0.629557 13 8 0 3.128835 -0.619659 0.238662 14 6 0 0.206236 1.547160 0.814865 15 1 0 0.200148 2.568670 0.480541 16 1 0 0.926638 1.357310 1.586129 17 6 0 0.549972 -1.232763 0.826499 18 1 0 1.018951 -1.019072 1.750434 19 1 0 0.872460 -2.182590 0.465661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2035336 0.6724758 0.5750978 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 338.6087987471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.003684 -0.002391 -0.011583 Ang= -1.42 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) = 0.186621250671E-01 A.U. after 19 cycles NFock= 18 Conv=0.38D-08 -V/T= 1.0005 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 -0.006035953 -0.008141564 -0.001243202 2 6 0.008450285 -0.001258482 0.010954434 3 6 0.025528723 -0.018502817 -0.004436005 4 6 0.026295359 0.022973328 -0.003918258 5 6 0.011880130 -0.002957869 0.009775147 6 6 -0.006014563 0.009349352 -0.000392680 7 1 0.000522475 0.002010054 -0.000468637 8 1 -0.002337101 0.001179855 -0.000629599 9 1 -0.003005443 -0.001083227 -0.001169293 10 1 0.000456140 -0.002054439 -0.000303931 11 8 0.024328885 0.043018449 -0.005814166 12 16 -0.018069846 -0.047639570 -0.012733742 13 8 -0.006010301 -0.001687972 0.006499157 14 6 -0.015943439 0.023329598 0.000775669 15 1 0.001136107 0.010874802 -0.003122769 16 1 -0.008371015 -0.005421562 0.001481962 17 6 -0.020592601 -0.020704180 0.011393722 18 1 -0.013306053 0.012259392 -0.003617442 19 1 0.001088210 -0.015543149 -0.003030366 ------------------------------------------------------------------- Cartesian Forces: Max 0.047639570 RMS 0.013805211 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 0.054384209 RMS 0.010812742 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.01D-02 DEPred=-3.06D-02 R= 3.31D-01 Trust test= 3.31D-01 RLast= 7.13D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00590 0.00993 0.01263 0.01560 0.01686 Eigenvalues --- 0.01913 0.02075 0.02089 0.02104 0.02117 Eigenvalues --- 0.02119 0.02129 0.02449 0.04254 0.06977 Eigenvalues --- 0.11153 0.11803 0.13123 0.15730 0.15990 Eigenvalues --- 0.15999 0.15999 0.16014 0.16107 0.21732 Eigenvalues --- 0.21906 0.21995 0.22561 0.23819 0.24561 Eigenvalues --- 0.29921 0.32005 0.32410 0.32664 0.32832 Eigenvalues --- 0.33079 0.33793 0.34872 0.34898 0.34995 Eigenvalues --- 0.35003 0.36628 0.41521 0.43053 0.43887 Eigenvalues --- 0.45730 0.46083 0.54938 0.891521000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-2.45703197D-02 EMin= 5.89924549D-03 Quartic linear search produced a step of -0.33784. Iteration 1 RMS(Cart)= 0.08179987 RMS(Int)= 0.00436414 Iteration 2 RMS(Cart)= 0.00571940 RMS(Int)= 0.00219330 Iteration 3 RMS(Cart)= 0.00006084 RMS(Int)= 0.00219320 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00219320 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00219320 Iteration 1 RMS(Cart)= 0.00082975 RMS(Int)= 0.00012309 Iteration 2 RMS(Cart)= 0.00004880 RMS(Int)= 0.00012645 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00012685 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57772 -0.00544 0.00884 -0.01683 -0.00838 2.56934 R2 2.71422 0.00539 -0.01363 0.02436 0.01011 2.72433 R3 2.06284 -0.00084 -0.00038 -0.00232 -0.00269 2.06015 R4 2.74973 0.00312 -0.01386 0.01848 0.00481 2.75454 R5 2.06055 -0.00096 -0.00065 -0.00170 -0.00235 2.05820 R6 2.66470 0.04377 0.01052 0.06120 0.07361 2.73832 R7 2.55327 0.03800 0.02924 0.08020 0.10872 2.66200 R8 2.74774 0.00348 -0.01593 0.02172 0.00618 2.75392 R9 2.56669 0.03347 0.02113 0.08246 0.10578 2.67247 R10 2.57953 -0.00562 0.00771 -0.01587 -0.00841 2.57111 R11 2.06388 -0.00138 -0.00067 -0.00255 -0.00322 2.06066 R12 2.05596 -0.00046 0.00005 -0.00099 -0.00094 2.05502 R13 2.66253 0.05438 0.03989 0.12394 0.16328 2.82581 R14 3.85695 -0.00856 0.00000 0.00000 0.00000 3.85695 R15 2.71235 0.00182 0.00518 -0.00105 0.00413 2.71648 R16 4.52155 0.00039 0.00000 0.00000 0.00000 4.52155 R17 2.03116 0.00932 0.00097 0.03545 0.03642 2.06758 R18 2.02639 0.00624 0.00289 0.02170 0.02460 2.05099 R19 1.99924 0.01264 0.00419 0.04700 0.05119 2.05043 R20 2.01446 0.01262 0.00434 0.03658 0.04092 2.05539 A1 2.10349 0.00377 -0.00115 0.00998 0.00866 2.11215 A2 2.09821 0.00008 -0.00128 0.00460 0.00341 2.10162 A3 2.08143 -0.00384 0.00245 -0.01457 -0.01203 2.06939 A4 2.11884 0.00131 0.00236 -0.00503 -0.00205 2.11679 A5 2.09389 0.00204 -0.00363 0.01498 0.01107 2.10496 A6 2.06982 -0.00332 0.00148 -0.01043 -0.00918 2.06064 A7 2.05739 -0.00444 -0.00213 -0.00441 -0.00663 2.05077 A8 2.12837 -0.00712 -0.02587 0.01853 -0.00994 2.11843 A9 2.09742 0.01157 0.02799 -0.01408 0.01623 2.11366 A10 2.08310 -0.00730 -0.00004 -0.00657 -0.00792 2.07518 A11 2.12133 0.00876 0.02327 -0.05920 -0.03011 2.09122 A12 2.07810 -0.00151 -0.02302 0.06441 0.03665 2.11475 A13 2.11429 0.00208 0.00182 -0.00570 -0.00284 2.11145 A14 2.08162 -0.00420 0.00102 -0.01257 -0.01207 2.06955 A15 2.08717 0.00210 -0.00293 0.01823 0.01479 2.10196 A16 2.08759 0.00460 -0.00051 0.01073 0.01020 2.09779 A17 2.08962 -0.00436 0.00241 -0.01602 -0.01359 2.07603 A18 2.10592 -0.00023 -0.00189 0.00530 0.00343 2.10935 A19 1.98612 0.00481 -0.01856 0.08249 0.07473 2.06085 A20 2.17197 0.00900 -0.03316 0.05296 0.01980 2.19178 A21 1.78614 -0.00556 0.01785 -0.08224 -0.05694 1.72920 A22 2.09384 -0.00216 -0.00566 0.04148 0.03751 2.13135 A23 2.18924 0.00327 -0.01569 -0.02519 -0.03916 2.15008 A24 1.52081 0.01137 0.02271 0.03279 0.04968 1.57049 A25 1.58489 -0.00739 0.02077 -0.01526 0.00248 1.58738 A26 1.97772 -0.00054 0.00176 0.00055 0.00447 1.98219 A27 2.17374 0.00120 -0.01015 -0.01015 -0.01885 2.15489 A28 2.11396 -0.00068 -0.01321 0.01531 0.00355 2.11751 A29 1.91929 0.00039 -0.00137 0.01866 0.01886 1.93815 D1 0.02834 0.00149 -0.00269 0.01817 0.01517 0.04351 D2 3.13105 0.00258 0.00772 0.00329 0.01027 3.14132 D3 -3.10185 0.00019 -0.00754 0.01787 0.01041 -3.09144 D4 0.00087 0.00128 0.00287 0.00299 0.00551 0.00637 D5 0.02258 -0.00129 -0.00518 -0.00206 -0.00688 0.01570 D6 -3.13029 -0.00061 -0.00201 -0.00124 -0.00296 -3.13326 D7 -3.13031 0.00002 -0.00037 -0.00164 -0.00211 -3.13241 D8 0.00000 0.00071 0.00280 -0.00082 0.00181 0.00181 D9 -0.05579 0.00092 0.01176 -0.01826 -0.00682 -0.06261 D10 3.08398 0.00535 0.01519 0.00891 0.02237 3.10635 D11 3.12417 -0.00027 0.00151 -0.00413 -0.00248 3.12169 D12 -0.01925 0.00415 0.00494 0.02304 0.02671 0.00747 D13 0.03341 -0.00289 -0.01296 0.00387 -0.00804 0.02537 D14 -3.06878 -0.00141 -0.02238 0.04285 0.02036 -3.04842 D15 -3.10640 -0.00721 -0.01661 -0.02284 -0.03712 3.13967 D16 0.07460 -0.00573 -0.02603 0.01615 -0.00872 0.06588 D17 -2.25457 -0.01325 0.03400 -0.23155 -0.19667 -2.45124 D18 0.43586 -0.01061 -0.02254 -0.15974 -0.18192 0.25395 D19 0.88516 -0.00874 0.03768 -0.20376 -0.16645 0.71871 D20 -2.70760 -0.00610 -0.01887 -0.13195 -0.15170 -2.85929 D21 0.01588 0.00273 0.00558 0.01113 0.01558 0.03147 D22 -3.14072 0.00094 0.00063 0.00782 0.00784 -3.13288 D23 3.11905 0.00153 0.01506 -0.02965 -0.01475 3.10431 D24 -0.03754 -0.00025 0.01011 -0.03296 -0.02249 -0.06004 D25 1.08087 -0.01054 -0.05583 0.04806 -0.00089 1.07999 D26 2.71881 -0.00095 -0.01984 0.04881 0.03205 2.75086 D27 -0.66416 0.00198 -0.08935 0.13885 0.04847 -0.61569 D28 -2.02142 -0.00894 -0.06536 0.08848 0.02920 -1.99223 D29 -0.38349 0.00065 -0.02936 0.08924 0.06213 -0.32136 D30 2.51673 0.00358 -0.09887 0.17928 0.07855 2.59528 D31 -0.04460 -0.00069 0.00370 -0.01232 -0.00841 -0.05301 D32 3.10838 -0.00135 0.00049 -0.01301 -0.01229 3.09609 D33 3.11205 0.00116 0.00860 -0.00874 -0.00029 3.11176 D34 -0.01816 0.00049 0.00539 -0.00943 -0.00417 -0.02232 D35 -1.43747 -0.01829 -0.05562 0.00673 -0.04889 -1.48636 D36 -1.09247 -0.00819 -0.06224 0.02666 -0.03809 -1.13056 D37 3.09513 -0.00814 -0.06487 -0.01757 -0.08178 3.01336 D38 1.11760 -0.00788 -0.06761 -0.01866 -0.08649 1.03111 Item Value Threshold Converged? Maximum Force 0.054445 0.000450 NO RMS Force 0.010899 0.000300 NO Maximum Displacement 0.345412 0.001800 NO RMS Displacement 0.082854 0.001200 NO Predicted change in Energy=-1.959366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126394 -0.860314 0.091203 2 6 0 1.911706 -1.420699 -0.151930 3 6 0 0.767845 -0.607180 -0.544974 4 6 0 0.952289 0.829389 -0.589789 5 6 0 2.263936 1.381183 -0.275357 6 6 0 3.313432 0.567400 0.020404 7 1 0 3.983590 -1.486742 0.338795 8 1 0 1.778022 -2.500210 -0.096822 9 1 0 2.394720 2.463423 -0.302646 10 1 0 4.301281 0.979049 0.213513 11 8 0 -1.309785 1.201364 0.759653 12 16 0 -1.832732 -0.195444 0.867087 13 8 0 -3.033438 -0.688803 0.249583 14 6 0 -0.152130 1.672269 -0.853980 15 1 0 -0.165039 2.724848 -0.555640 16 1 0 -0.955951 1.403415 -1.531878 17 6 0 -0.480631 -1.190053 -0.838079 18 1 0 -1.121451 -0.856412 -1.647616 19 1 0 -0.703508 -2.218164 -0.561807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359637 0.000000 3 C 2.455922 1.457640 0.000000 4 C 2.836473 2.484974 1.449054 0.000000 5 C 2.429509 2.826631 2.502912 1.457313 0.000000 6 C 1.441653 2.438662 2.859948 2.452747 1.360573 7 H 1.090183 2.130229 3.449014 3.926260 3.399911 8 H 2.131366 1.089153 2.191999 3.465701 3.915763 9 H 3.426031 3.916940 3.483395 2.198436 1.090455 10 H 2.185996 3.406231 3.946719 3.447236 2.133420 11 O 4.937311 4.252553 3.047857 2.660140 3.724925 12 S 5.063297 4.069455 2.987715 3.305921 4.535815 13 O 6.164255 5.015111 3.884294 4.346893 5.711618 14 C 4.249243 3.784012 2.477443 1.414209 2.501381 15 H 4.909717 4.654181 3.460172 2.200534 2.789965 16 H 4.942105 4.254801 2.826295 2.204182 3.456444 17 C 3.739375 2.499455 1.408668 2.488585 3.802704 18 H 4.589956 3.428635 2.201675 2.874251 4.283780 19 H 4.115620 2.764651 2.181842 3.468433 4.673657 6 7 8 9 10 6 C 0.000000 7 H 2.184030 0.000000 8 H 3.432413 2.466052 0.000000 9 H 2.131500 4.305782 5.006030 0.000000 10 H 1.087470 2.489327 4.309106 2.470781 0.000000 11 O 4.724673 5.951711 4.895892 4.055198 5.641964 12 S 5.270844 5.981316 4.390741 5.129249 6.279547 13 O 6.474051 7.062815 5.152799 6.301300 7.522044 14 C 3.741043 5.339124 4.659223 2.723295 4.631734 15 H 4.133541 5.979015 5.593498 2.585481 4.856688 16 H 4.619104 6.020921 4.977176 3.723120 5.555624 17 C 4.268553 4.626265 2.714311 4.679980 5.355141 18 H 4.947496 5.514036 3.676136 5.019333 6.019862 19 H 4.922818 4.828556 2.540423 5.619914 5.989257 11 12 13 14 15 11 O 0.000000 12 S 1.495356 0.000000 13 O 2.608426 1.437502 0.000000 14 C 2.041012 3.045463 3.885158 0.000000 15 H 2.315479 3.651501 4.530907 1.094118 0.000000 16 H 2.327475 3.013325 3.444842 1.085337 1.823394 17 C 2.993179 2.392700 2.819767 2.881155 3.937742 18 H 3.172516 2.695650 2.698731 2.821997 3.864266 19 H 3.715777 2.721816 2.902735 3.940158 4.972258 16 17 18 19 16 H 0.000000 17 C 2.726419 0.000000 18 H 2.268833 1.085042 0.000000 19 H 3.757738 1.087663 1.791096 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 -2.874995 -1.037848 -0.419306 2 6 0 -1.674471 -1.536660 -0.021134 3 6 0 -0.620180 -0.663130 0.478996 4 6 0 -0.869487 0.764211 0.461657 5 6 0 -2.157489 1.248395 -0.018318 6 6 0 -3.129544 0.381130 -0.410900 7 1 0 -3.669859 -1.708147 -0.747011 8 1 0 -1.489495 -2.609954 -0.029953 9 1 0 -2.336442 2.323905 -0.036859 10 1 0 -4.104542 0.742868 -0.728888 11 8 0 1.517309 1.207589 -0.625987 12 16 0 2.108126 -0.166085 -0.632640 13 8 0 3.248046 -0.589990 0.133714 14 6 0 0.159527 1.662308 0.828452 15 1 0 0.162576 2.707249 0.504130 16 1 0 0.889038 1.445950 1.602376 17 6 0 0.608967 -1.181716 0.931338 18 1 0 1.135714 -0.800751 1.800083 19 1 0 0.906179 -2.204701 0.711846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1101751 0.6578347 0.5628888 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 335.3574445078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.019090 -0.001084 -0.010323 Ang= 2.49 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) = 0.563445592172E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0002 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 -0.000615688 0.000342918 -0.000282895 2 6 -0.005194858 0.002896073 0.002220246 3 6 -0.017409921 -0.005807475 -0.012561038 4 6 -0.016965972 0.013777523 -0.007009158 5 6 -0.007583500 -0.003920495 0.001996171 6 6 -0.001682659 0.000372295 0.000496787 7 1 0.000998534 0.001116390 0.000208828 8 1 -0.001642286 0.000514164 -0.000385670 9 1 -0.002289364 -0.000478608 -0.000762760 10 1 0.000588302 -0.001330541 0.000200938 11 8 0.001881287 -0.015926400 -0.013341156 12 16 0.013612368 0.009494675 -0.018699798 13 8 -0.000350115 0.003006258 0.004912969 14 6 0.013376408 -0.011312868 0.019130718 15 1 0.004153180 -0.004383746 -0.003921702 16 1 -0.000377299 -0.002835545 0.005289721 17 6 0.014007381 0.008753755 0.020776585 18 1 0.000772188 0.003951369 0.006660764 19 1 0.004722012 0.001770258 -0.004929548 ------------------------------------------------------------------- Cartesian Forces: Max 0.020776585 RMS 0.008192085 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 0.030281980 RMS 0.006485191 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.30D-02 DEPred=-1.96D-02 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 8.4853D-01 1.4716D+00 Trust test= 6.65D-01 RLast= 4.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00585 0.01004 0.01254 0.01565 0.01675 Eigenvalues --- 0.01924 0.02076 0.02092 0.02106 0.02118 Eigenvalues --- 0.02119 0.02129 0.02581 0.04303 0.06834 Eigenvalues --- 0.11045 0.11902 0.14573 0.15681 0.15776 Eigenvalues --- 0.15990 0.15999 0.16000 0.16077 0.21021 Eigenvalues --- 0.21841 0.21991 0.22567 0.24447 0.24525 Eigenvalues --- 0.30825 0.31776 0.32611 0.32791 0.33018 Eigenvalues --- 0.33574 0.34840 0.34895 0.34985 0.34994 Eigenvalues --- 0.35431 0.37377 0.41594 0.43742 0.45700 Eigenvalues --- 0.45855 0.47113 0.62151 0.891671000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-1.38068145D-02 EMin= 5.85159058D-03 Quartic linear search produced a step of -0.15960. Iteration 1 RMS(Cart)= 0.07997671 RMS(Int)= 0.00820691 Iteration 2 RMS(Cart)= 0.01142555 RMS(Int)= 0.00047776 Iteration 3 RMS(Cart)= 0.00030629 RMS(Int)= 0.00042063 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00042063 Iteration 1 RMS(Cart)= 0.00003383 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56934 -0.00092 0.00134 -0.00977 -0.00843 2.56091 R2 2.72433 -0.00278 -0.00161 0.00346 0.00176 2.72609 R3 2.06015 0.00019 0.00043 0.00003 0.00045 2.06060 R4 2.75454 -0.00640 -0.00077 -0.00069 -0.00137 2.75317 R5 2.05820 -0.00033 0.00037 -0.00122 -0.00084 2.05736 R6 2.73832 -0.00565 -0.01175 0.02356 0.01184 2.75015 R7 2.66200 -0.03028 -0.01735 -0.05425 -0.07157 2.59042 R8 2.75392 -0.00976 -0.00099 -0.00574 -0.00673 2.74719 R9 2.67247 -0.02991 -0.01688 -0.06346 -0.08044 2.59203 R10 2.57111 -0.00107 0.00134 -0.01059 -0.00934 2.56177 R11 2.06066 -0.00073 0.00051 -0.00226 -0.00175 2.05891 R12 2.05502 0.00007 0.00015 -0.00032 -0.00017 2.05485 R13 2.82581 -0.01910 -0.02606 -0.04204 -0.06807 2.75774 R14 3.85695 -0.01910 0.00000 0.00000 0.00000 3.85695 R15 2.71648 -0.00285 -0.00066 -0.00708 -0.00774 2.70875 R16 4.52155 -0.01288 0.00000 0.00000 0.00000 4.52155 R17 2.06758 -0.00534 -0.00581 -0.00932 -0.01513 2.05245 R18 2.05099 -0.00232 -0.00393 -0.00571 -0.00964 2.04135 R19 2.05043 -0.00421 -0.00817 -0.00683 -0.01500 2.03543 R20 2.05539 -0.00389 -0.00653 -0.00430 -0.01083 2.04456 A1 2.11215 -0.00193 -0.00138 -0.00153 -0.00296 2.10920 A2 2.10162 0.00251 -0.00054 0.01137 0.01080 2.11242 A3 2.06939 -0.00058 0.00192 -0.00975 -0.00786 2.06153 A4 2.11679 -0.00001 0.00033 0.00422 0.00468 2.12146 A5 2.10496 0.00184 -0.00177 0.01147 0.00960 2.11455 A6 2.06064 -0.00180 0.00146 -0.01523 -0.01387 2.04678 A7 2.05077 0.00164 0.00106 -0.00270 -0.00202 2.04874 A8 2.11843 -0.00597 0.00159 -0.02681 -0.02591 2.09252 A9 2.11366 0.00428 -0.00259 0.02771 0.02408 2.13774 A10 2.07518 -0.00039 0.00126 -0.00934 -0.00800 2.06718 A11 2.09122 0.00799 0.00481 0.03333 0.03748 2.12870 A12 2.11475 -0.00764 -0.00585 -0.02664 -0.03255 2.08219 A13 2.11145 0.00171 0.00045 0.00824 0.00863 2.12008 A14 2.06955 -0.00326 0.00193 -0.02000 -0.01806 2.05149 A15 2.10196 0.00154 -0.00236 0.01150 0.00913 2.11109 A16 2.09779 -0.00100 -0.00163 0.00049 -0.00124 2.09655 A17 2.07603 -0.00100 0.00217 -0.01077 -0.00855 2.06748 A18 2.10935 0.00201 -0.00055 0.01030 0.00980 2.11915 A19 2.06085 0.00066 -0.01193 -0.00805 -0.02040 2.04045 A20 2.19178 -0.00225 -0.00316 0.02700 0.02384 2.21562 A21 1.72920 0.00053 0.00909 -0.02176 -0.01254 1.71666 A22 2.13135 -0.00489 -0.00599 -0.01362 -0.02054 2.11081 A23 2.15008 0.00276 0.00625 0.01805 0.02254 2.17262 A24 1.57049 0.00486 -0.00793 0.02711 0.01938 1.58987 A25 1.58738 -0.00534 -0.00040 -0.08612 -0.08565 1.50173 A26 1.98219 0.00215 -0.00071 0.01291 0.01131 1.99350 A27 2.15489 -0.00094 0.00301 0.00591 0.00881 2.16369 A28 2.11751 -0.00203 -0.00057 -0.00893 -0.00961 2.10790 A29 1.93815 0.00267 -0.00301 0.01412 0.01099 1.94914 D1 0.04351 0.00023 -0.00242 0.01924 0.01654 0.06005 D2 3.14132 0.00116 -0.00164 0.03128 0.02948 -3.11238 D3 -3.09144 -0.00040 -0.00166 0.00285 0.00098 -3.09046 D4 0.00637 0.00053 -0.00088 0.01488 0.01393 0.02030 D5 0.01570 -0.00071 0.00110 -0.01421 -0.01312 0.00258 D6 -3.13326 -0.00033 0.00047 -0.01061 -0.00997 3.13996 D7 -3.13241 -0.00008 0.00034 0.00197 0.00206 -3.13035 D8 0.00181 0.00031 -0.00029 0.00556 0.00521 0.00702 D9 -0.06261 0.00065 0.00109 0.00128 0.00264 -0.05997 D10 3.10635 0.00292 -0.00357 0.07516 0.07098 -3.10586 D11 3.12169 -0.00034 0.00040 -0.01110 -0.01038 3.11131 D12 0.00747 0.00192 -0.00426 0.06279 0.05796 0.06542 D13 0.02537 -0.00124 0.00128 -0.02592 -0.02454 0.00083 D14 -3.04842 -0.00033 -0.00325 0.01918 0.01695 -3.03147 D15 3.13967 -0.00367 0.00592 -0.10049 -0.09562 3.04404 D16 0.06588 -0.00276 0.00139 -0.05539 -0.05413 0.01175 D17 -2.45124 -0.00618 0.03139 -0.26321 -0.23193 -2.68317 D18 0.25395 -0.00642 0.02903 -0.22819 -0.19923 0.05472 D19 0.71871 -0.00379 0.02656 -0.18616 -0.15952 0.55919 D20 -2.85929 -0.00402 0.02421 -0.15113 -0.12682 -2.98611 D21 0.03147 0.00097 -0.00249 0.03148 0.02873 0.06019 D22 -3.13288 0.00043 -0.00125 0.01833 0.01686 -3.11602 D23 3.10431 0.00068 0.00235 -0.01183 -0.00884 3.09547 D24 -0.06004 0.00014 0.00359 -0.02497 -0.02071 -0.08074 D25 1.07999 -0.00392 0.00014 0.02194 0.02133 1.10132 D26 2.75086 0.00117 -0.00511 0.03739 0.03202 2.78288 D27 -0.61569 0.00156 -0.00774 0.13735 0.12994 -0.48575 D28 -1.99223 -0.00329 -0.00466 0.06732 0.06217 -1.93006 D29 -0.32136 0.00180 -0.00992 0.08278 0.07285 -0.24851 D30 2.59528 0.00218 -0.01254 0.18273 0.17078 2.76605 D31 -0.05301 0.00004 0.00134 -0.01170 -0.01015 -0.06316 D32 3.09609 -0.00034 0.00196 -0.01527 -0.01332 3.08278 D33 3.11176 0.00065 0.00005 0.00210 0.00247 3.11423 D34 -0.02232 0.00027 0.00066 -0.00147 -0.00070 -0.02302 D35 -1.48636 -0.01093 0.00780 -0.25321 -0.24541 -1.73176 D36 -1.13056 -0.00635 0.00608 -0.00429 0.00099 -1.12957 D37 3.01336 -0.00235 0.01305 0.00665 0.01961 3.03296 D38 1.03111 -0.00455 0.01380 -0.00616 0.00864 1.03975 Item Value Threshold Converged? Maximum Force 0.030267 0.000450 NO RMS Force 0.006067 0.000300 NO Maximum Displacement 0.347958 0.001800 NO RMS Displacement 0.085496 0.001200 NO Predicted change in Energy=-1.033414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.109217 -0.856172 0.093478 2 6 0 1.913242 -1.426535 -0.190829 3 6 0 0.769299 -0.628941 -0.612542 4 6 0 0.936156 0.816437 -0.644055 5 6 0 2.222148 1.373510 -0.257679 6 6 0 3.272224 0.576755 0.058961 7 1 0 3.972704 -1.465274 0.362566 8 1 0 1.777538 -2.505558 -0.140069 9 1 0 2.323377 2.458314 -0.263135 10 1 0 4.248561 0.993025 0.295344 11 8 0 -1.266223 1.209285 0.718342 12 16 0 -1.789946 -0.150597 0.796373 13 8 0 -3.105488 -0.589327 0.433714 14 6 0 -0.111731 1.662927 -0.902487 15 1 0 -0.071603 2.707478 -0.607633 16 1 0 -0.975629 1.403067 -1.496679 17 6 0 -0.436272 -1.236220 -0.851050 18 1 0 -1.184174 -0.846803 -1.521233 19 1 0 -0.564849 -2.297050 -0.681670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355175 0.000000 3 C 2.454652 1.456916 0.000000 4 C 2.839678 2.488179 1.455319 0.000000 5 C 2.425219 2.817826 2.499302 1.453751 0.000000 6 C 1.442582 2.433598 2.858191 2.451304 1.355632 7 H 1.090424 2.132870 3.451391 3.929391 3.392322 8 H 2.132694 1.088707 2.182079 3.463752 3.906236 9 H 3.424988 3.907108 3.473959 2.182943 1.089531 10 H 2.181373 3.397698 3.944655 3.447562 2.134702 11 O 4.878631 4.228846 3.048553 2.619337 3.626061 12 S 4.999369 4.039330 2.960336 3.231350 4.419369 13 O 6.229728 5.126267 4.013750 4.412782 5.719655 14 C 4.208600 3.761881 2.472437 1.371642 2.438551 15 H 4.827916 4.604715 3.440761 2.143115 2.676422 16 H 4.931403 4.249408 2.820555 2.173943 3.429545 17 C 3.688775 2.447923 1.370793 2.477864 3.772264 18 H 4.587001 3.420533 2.165465 2.834009 4.257862 19 H 4.021907 2.672013 2.137128 3.456622 4.628189 6 7 8 9 10 6 C 0.000000 7 H 2.180076 0.000000 8 H 3.431378 2.480643 0.000000 9 H 2.131742 4.301898 4.995309 0.000000 10 H 1.087379 2.474641 4.305302 2.483004 0.000000 11 O 4.629511 5.892894 4.878669 3.925379 5.535209 12 S 5.167047 5.926609 4.376038 4.984817 6.166236 13 O 6.494258 7.132541 5.276846 6.264685 7.523631 14 C 3.681753 5.297982 4.639708 2.640296 4.571184 15 H 4.020635 5.891483 5.551008 2.432425 4.734822 16 H 4.598594 6.014165 4.969675 3.676767 5.538199 17 C 4.227049 4.578690 2.649088 4.648751 5.313324 18 H 4.937915 5.524907 3.664808 4.980915 6.016604 19 H 4.850816 4.729870 2.413210 5.579472 5.911689 11 12 13 14 15 11 O 0.000000 12 S 1.459333 0.000000 13 O 2.588226 1.433407 0.000000 14 C 2.041012 2.998567 3.977519 0.000000 15 H 2.330216 3.618360 4.599759 1.086111 0.000000 16 H 2.242390 2.887053 3.497477 1.080237 1.819109 17 C 3.021970 2.392700 3.032128 2.917709 3.967996 18 H 3.041368 2.494586 2.753100 2.798522 3.834761 19 H 3.840097 2.879711 3.258105 3.991929 5.029322 16 17 18 19 16 H 0.000000 17 C 2.770123 0.000000 18 H 2.259647 1.077102 0.000000 19 H 3.811017 1.081934 1.786518 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 -2.864595 -1.002411 -0.449535 2 6 0 -1.696405 -1.529680 -0.009283 3 6 0 -0.635835 -0.688925 0.530091 4 6 0 -0.846667 0.750878 0.508439 5 6 0 -2.091324 1.260123 -0.043731 6 6 0 -3.071617 0.425126 -0.467458 7 1 0 -3.670958 -1.643155 -0.807657 8 1 0 -1.524636 -2.604709 -0.018793 9 1 0 -2.223526 2.341148 -0.075123 10 1 0 -4.023334 0.806168 -0.829999 11 8 0 1.493360 1.186408 -0.584956 12 16 0 2.061469 -0.157698 -0.568062 13 8 0 3.334943 -0.548206 -0.038513 14 6 0 0.137134 1.634406 0.873014 15 1 0 0.103360 2.671424 0.551940 16 1 0 0.929139 1.412936 1.573435 17 6 0 0.548524 -1.253653 0.926894 18 1 0 1.197555 -0.828460 1.673966 19 1 0 0.727179 -2.312970 0.798396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1224879 0.6654258 0.5683871 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 336.3888566775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008211 0.000219 0.002759 Ang= -0.99 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) = -0.992699270171E-03 A.U. after 17 cycles NFock= 16 Conv=0.45D-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 0.000329422 -0.003069405 0.000906474 2 6 0.002244394 -0.000986466 0.001660543 3 6 -0.000987964 0.001824601 -0.001629298 4 6 0.000525547 -0.000854412 -0.001578861 5 6 0.003425990 -0.000721644 0.001163915 6 6 0.000767828 0.002840203 0.000129653 7 1 0.000405820 0.000545850 0.000243832 8 1 -0.000062712 -0.000379837 -0.000474746 9 1 -0.000434879 0.000657186 -0.000030616 10 1 0.000417173 -0.000517426 0.000579693 11 8 0.001553196 -0.004719084 -0.005990374 12 16 -0.002986456 -0.001925597 0.003864575 13 8 0.005505885 0.000440959 -0.000278750 14 6 -0.004398955 0.002358188 0.006249903 15 1 0.000974322 0.001784308 -0.004783687 16 1 -0.000882581 -0.000526548 -0.000127552 17 6 -0.003753377 0.001897152 0.002271433 18 1 -0.001592522 0.001739960 -0.002019609 19 1 -0.001050130 -0.000387987 -0.000156529 ------------------------------------------------------------------- Cartesian Forces: Max 0.006249903 RMS 0.002289197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013999516 RMS 0.003011318 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.63D-03 DEPred=-1.03D-02 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 1.4270D+00 1.6699D+00 Trust test= 6.41D-01 RLast= 5.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.01095 0.01355 0.01570 0.01630 Eigenvalues --- 0.01941 0.02076 0.02093 0.02107 0.02118 Eigenvalues --- 0.02119 0.02132 0.02613 0.04258 0.07107 Eigenvalues --- 0.11030 0.11920 0.15415 0.15699 0.15988 Eigenvalues --- 0.15993 0.16000 0.16057 0.16965 0.21062 Eigenvalues --- 0.21982 0.22332 0.22788 0.24421 0.25593 Eigenvalues --- 0.31353 0.31973 0.32672 0.32816 0.33064 Eigenvalues --- 0.33849 0.34813 0.34895 0.34977 0.34995 Eigenvalues --- 0.35384 0.37814 0.41563 0.43569 0.45612 Eigenvalues --- 0.45763 0.48588 0.56181 0.892341000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-3.68054150D-03 EMin= 6.52807977D-03 Quartic linear search produced a step of -0.12555. Iteration 1 RMS(Cart)= 0.11066262 RMS(Int)= 0.00526677 Iteration 2 RMS(Cart)= 0.00804546 RMS(Int)= 0.00092415 Iteration 3 RMS(Cart)= 0.00002396 RMS(Int)= 0.00092403 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00092403 Iteration 1 RMS(Cart)= 0.00038736 RMS(Int)= 0.00005893 Iteration 2 RMS(Cart)= 0.00002489 RMS(Int)= 0.00006067 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00006090 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56091 0.00171 0.00106 -0.00037 0.00080 2.56171 R2 2.72609 0.00342 -0.00022 0.00969 0.00969 2.73578 R3 2.06060 0.00008 -0.00006 0.00024 0.00018 2.06078 R4 2.75317 0.00360 0.00017 0.00796 0.00804 2.76121 R5 2.05736 0.00036 0.00011 0.00062 0.00073 2.05808 R6 2.75015 -0.00224 -0.00149 -0.00241 -0.00473 2.74543 R7 2.59042 0.00330 0.00899 -0.00809 0.00110 2.59153 R8 2.74719 0.00334 0.00085 0.00628 0.00700 2.75419 R9 2.59203 0.00166 0.01010 -0.01308 -0.00382 2.58820 R10 2.56177 0.00130 0.00117 -0.00112 0.00016 2.56193 R11 2.05891 0.00061 0.00022 0.00088 0.00110 2.06001 R12 2.05485 0.00030 0.00002 0.00063 0.00065 2.05550 R13 2.75774 -0.00023 0.00855 -0.00996 -0.00117 2.75657 R14 3.85695 0.00095 0.00000 0.00000 0.00000 3.85695 R15 2.70875 -0.00512 0.00097 -0.00660 -0.00562 2.70312 R16 4.52155 -0.00494 0.00000 0.00000 0.00000 4.52155 R17 2.05245 0.00045 0.00190 -0.00075 0.00115 2.05360 R18 2.04135 0.00090 0.00121 0.00128 0.00249 2.04384 R19 2.03543 0.00299 0.00188 0.00614 0.00803 2.04345 R20 2.04456 0.00048 0.00136 0.00043 0.00179 2.04635 A1 2.10920 0.00008 0.00037 0.00066 0.00104 2.11024 A2 2.11242 0.00068 -0.00136 0.00666 0.00531 2.11773 A3 2.06153 -0.00076 0.00099 -0.00734 -0.00635 2.05518 A4 2.12146 -0.00054 -0.00059 -0.00132 -0.00220 2.11927 A5 2.11455 0.00041 -0.00121 0.00580 0.00473 2.11928 A6 2.04678 0.00012 0.00174 -0.00415 -0.00229 2.04449 A7 2.04874 0.00010 0.00025 0.00063 0.00103 2.04977 A8 2.09252 0.00557 0.00325 0.01741 0.02161 2.11413 A9 2.13774 -0.00561 -0.00302 -0.01984 -0.02380 2.11393 A10 2.06718 0.00142 0.00100 0.00218 0.00357 2.07075 A11 2.12870 -0.00982 -0.00471 -0.02991 -0.03681 2.09189 A12 2.08219 0.00836 0.00409 0.02611 0.03198 2.11418 A13 2.12008 -0.00082 -0.00108 -0.00106 -0.00255 2.11752 A14 2.05149 -0.00009 0.00227 -0.00679 -0.00441 2.04708 A15 2.11109 0.00094 -0.00115 0.00841 0.00739 2.11848 A16 2.09655 -0.00020 0.00016 0.00031 0.00046 2.09701 A17 2.06748 -0.00063 0.00107 -0.00724 -0.00617 2.06132 A18 2.11915 0.00083 -0.00123 0.00692 0.00569 2.12484 A19 2.04045 0.01400 0.00256 0.04100 0.03863 2.07908 A20 2.21562 0.00229 -0.00299 0.01621 0.01322 2.22884 A21 1.71666 -0.00557 0.00157 -0.02592 -0.02816 1.68849 A22 2.11081 0.00413 0.00258 0.01878 0.02192 2.13273 A23 2.17262 -0.00349 -0.00283 -0.01330 -0.01617 2.15645 A24 1.58987 0.00257 -0.00243 0.04384 0.04438 1.63425 A25 1.50173 0.00415 0.01075 -0.00486 0.00558 1.50731 A26 1.99350 -0.00075 -0.00142 -0.00683 -0.00842 1.98508 A27 2.16369 -0.00181 -0.00111 -0.00525 -0.00635 2.15734 A28 2.10790 0.00197 0.00121 0.00978 0.01099 2.11889 A29 1.94914 -0.00012 -0.00138 -0.00004 -0.00142 1.94772 D1 0.06005 -0.00046 -0.00208 -0.01235 -0.01415 0.04590 D2 -3.11238 -0.00077 -0.00370 0.00073 -0.00250 -3.11488 D3 -3.09046 -0.00009 -0.00012 -0.01441 -0.01454 -3.10500 D4 0.02030 -0.00041 -0.00175 -0.00132 -0.00289 0.01741 D5 0.00258 0.00045 0.00165 -0.00201 -0.00052 0.00206 D6 3.13996 0.00004 0.00125 -0.00486 -0.00386 3.13609 D7 -3.13035 0.00009 -0.00026 -0.00007 -0.00020 -3.13055 D8 0.00702 -0.00032 -0.00065 -0.00293 -0.00354 0.00348 D9 -0.05997 -0.00032 -0.00033 0.01336 0.01307 -0.04690 D10 -3.10586 -0.00066 -0.00891 0.03514 0.02717 -3.07868 D11 3.11131 -0.00002 0.00130 0.00059 0.00178 3.11309 D12 0.06542 -0.00036 -0.00728 0.02237 0.01588 0.08131 D13 0.00083 0.00105 0.00308 -0.00084 0.00176 0.00259 D14 -3.03147 0.00091 -0.00213 0.01478 0.01216 -3.01931 D15 3.04404 0.00207 0.01201 -0.02099 -0.00966 3.03439 D16 0.01175 0.00193 0.00680 -0.00538 0.00074 0.01249 D17 -2.68317 0.00033 0.02912 -0.15938 -0.13053 -2.81370 D18 0.05472 0.00045 0.02501 -0.14531 -0.12058 -0.06586 D19 0.55919 -0.00040 0.02003 -0.13775 -0.11745 0.44174 D20 -2.98611 -0.00028 0.01592 -0.12369 -0.10749 -3.09360 D21 0.06019 -0.00108 -0.00361 -0.01310 -0.01611 0.04408 D22 -3.11602 0.00004 -0.00212 0.00520 0.00343 -3.11259 D23 3.09547 -0.00211 0.00111 -0.03185 -0.03108 3.06439 D24 -0.08074 -0.00098 0.00260 -0.01355 -0.01154 -0.09229 D25 1.10132 0.00283 -0.00268 0.04123 0.03600 1.13732 D26 2.78288 0.00332 -0.00402 0.08118 0.07572 2.85859 D27 -0.48575 0.00214 -0.01631 0.06715 0.05051 -0.43524 D28 -1.93006 0.00313 -0.00780 0.05847 0.04853 -1.88153 D29 -0.24851 0.00362 -0.00915 0.09841 0.08824 -0.16026 D30 2.76605 0.00244 -0.02144 0.08439 0.06303 2.82909 D31 -0.06316 0.00037 0.00127 0.01483 0.01583 -0.04733 D32 3.08278 0.00080 0.00167 0.01781 0.01933 3.10210 D33 3.11423 -0.00077 -0.00031 -0.00378 -0.00427 3.10996 D34 -0.02302 -0.00033 0.00009 -0.00080 -0.00077 -0.02379 D35 -1.73176 0.00416 0.03081 -0.06541 -0.03460 -1.76636 D36 -1.12957 0.00603 -0.00012 0.09202 0.09219 -1.03738 D37 3.03296 0.00199 -0.00246 0.06777 0.06550 3.09847 D38 1.03975 0.00296 -0.00108 0.07751 0.07627 1.11602 Item Value Threshold Converged? Maximum Force 0.014569 0.000450 NO RMS Force 0.002995 0.000300 NO Maximum Displacement 0.439658 0.001800 NO RMS Displacement 0.114654 0.001200 NO Predicted change in Energy=-2.275882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.065176 -0.864273 0.146443 2 6 0 1.877008 -1.423337 -0.190244 3 6 0 0.756162 -0.608937 -0.654443 4 6 0 0.942705 0.831525 -0.685279 5 6 0 2.224403 1.379330 -0.259438 6 6 0 3.248040 0.571411 0.111239 7 1 0 3.911293 -1.476414 0.460449 8 1 0 1.722589 -2.500397 -0.143172 9 1 0 2.330905 2.464214 -0.265016 10 1 0 4.218766 0.971441 0.395509 11 8 0 -1.221188 1.204408 0.684616 12 16 0 -1.627678 -0.177231 0.916321 13 8 0 -2.906962 -0.766378 0.666371 14 6 0 -0.116902 1.650268 -0.972939 15 1 0 -0.099898 2.715755 -0.759859 16 1 0 -0.977662 1.334728 -1.546775 17 6 0 -0.465262 -1.171361 -0.923654 18 1 0 -1.222531 -0.695307 -1.531299 19 1 0 -0.620414 -2.241127 -0.859111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355601 0.000000 3 C 2.457267 1.461172 0.000000 4 C 2.841193 2.490459 1.452818 0.000000 5 C 2.430101 2.824963 2.502991 1.457457 0.000000 6 C 1.447710 2.439188 2.861633 2.452890 1.355717 7 H 1.090518 2.136477 3.456928 3.930876 3.393981 8 H 2.136193 1.089091 2.184720 3.464651 3.913773 9 H 3.433260 3.914673 3.475014 2.183893 1.090113 10 H 2.182350 3.400280 3.948369 3.452572 2.138414 11 O 4.789779 4.155628 2.998535 2.588067 3.576861 12 S 4.804958 3.880733 2.887276 3.192113 4.317849 13 O 5.995526 4.904258 3.897154 4.381802 5.638447 14 C 4.207321 3.746376 2.442885 1.369619 2.462560 15 H 4.863710 4.622196 3.434753 2.154740 2.727421 16 H 4.903787 4.194786 2.753222 2.164069 3.451441 17 C 3.701811 2.467309 1.371377 2.459827 3.765835 18 H 4.607363 3.454793 2.166001 2.781225 4.219372 19 H 4.060842 2.711693 2.144970 3.451775 4.643307 6 7 8 9 10 6 C 0.000000 7 H 2.180696 0.000000 8 H 3.439147 2.490647 0.000000 9 H 2.136682 4.307258 5.003224 0.000000 10 H 1.087724 2.467945 4.309842 2.495733 0.000000 11 O 4.550104 5.794775 4.803816 3.886679 5.452610 12 S 4.998125 5.707530 4.212353 4.903383 5.980937 13 O 6.323124 6.858217 5.009484 6.224102 7.339576 14 C 3.696243 5.296895 4.615221 2.674962 4.596898 15 H 4.070100 5.929003 5.559677 2.493380 4.798788 16 H 4.603066 5.986095 4.895880 3.723608 5.559434 17 C 4.230470 4.600330 2.676226 4.633547 5.317134 18 H 4.928337 5.561774 3.722765 4.920665 6.008190 19 H 4.880254 4.781463 2.463626 5.586006 5.942418 11 12 13 14 15 11 O 0.000000 12 S 1.458715 0.000000 13 O 2.593485 1.430431 0.000000 14 C 2.041012 3.031749 4.038805 0.000000 15 H 2.372334 3.676012 4.694570 1.086717 0.000000 16 H 2.248421 2.962327 3.610382 1.081555 1.815749 17 C 2.966857 2.392700 2.941783 2.843480 3.907684 18 H 2.918767 2.534440 2.769858 2.652528 3.672978 19 H 3.823053 2.902827 3.119340 3.925485 4.985124 16 17 18 19 16 H 0.000000 17 C 2.632739 0.000000 18 H 2.044808 1.081349 0.000000 19 H 3.658858 1.082883 1.789955 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 -2.743512 -1.087903 -0.467260 2 6 0 -1.587840 -1.547844 0.071749 3 6 0 -0.590010 -0.635912 0.626491 4 6 0 -0.855377 0.788871 0.525232 5 6 0 -2.090102 1.225897 -0.114019 6 6 0 -3.005615 0.332638 -0.563342 7 1 0 -3.502125 -1.771309 -0.850265 8 1 0 -1.371217 -2.613803 0.125827 9 1 0 -2.253841 2.299965 -0.202973 10 1 0 -3.945458 0.651320 -1.008630 11 8 0 1.459601 1.207393 -0.553567 12 16 0 1.967993 -0.158028 -0.624355 13 8 0 3.227740 -0.647834 -0.156103 14 6 0 0.107007 1.689769 0.896790 15 1 0 0.064086 2.735921 0.605792 16 1 0 0.892180 1.467157 1.606514 17 6 0 0.608378 -1.101498 1.103744 18 1 0 1.244336 -0.540095 1.774340 19 1 0 0.827842 -2.161285 1.140136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0176650 0.6950331 0.5971839 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 337.7453513256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.021721 -0.002138 -0.006930 Ang= 2.62 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) = -0.282223146166E-02 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 -0.000934253 -0.000582494 0.000103299 2 6 0.000560462 0.000228688 -0.000260823 3 6 0.000402631 -0.003600666 -0.000989999 4 6 0.003653854 0.002021015 0.000124753 5 6 0.000296140 -0.001268015 0.000553205 6 6 -0.000666063 0.000613049 -0.000188401 7 1 -0.000082326 0.000311005 0.000108976 8 1 0.000158587 0.000095424 -0.000559018 9 1 -0.000133020 -0.000009828 -0.000333723 10 1 -0.000104531 -0.000271663 0.000182447 11 8 0.000516602 -0.003255041 -0.002297214 12 16 -0.002382172 -0.001436605 -0.001153399 13 8 0.001575749 0.000720940 0.000939777 14 6 -0.002070395 0.007269690 0.003325928 15 1 0.001172391 -0.000273730 -0.002513004 16 1 -0.001783219 0.000058961 -0.000053547 17 6 0.001714967 -0.001512233 0.002550858 18 1 -0.000652117 0.000191889 -0.001152233 19 1 -0.001243286 0.000699612 0.001612117 ------------------------------------------------------------------- Cartesian Forces: Max 0.007269690 RMS 0.001691990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004990756 RMS 0.001320652 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.83D-03 DEPred=-2.28D-03 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 2.4000D+00 1.0119D+00 Trust test= 8.04D-01 RLast= 3.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.01278 0.01458 0.01600 0.01720 Eigenvalues --- 0.01954 0.02046 0.02086 0.02106 0.02118 Eigenvalues --- 0.02120 0.02128 0.02843 0.04023 0.06711 Eigenvalues --- 0.11149 0.11906 0.15230 0.15711 0.15973 Eigenvalues --- 0.15995 0.15999 0.16000 0.18808 0.19780 Eigenvalues --- 0.21836 0.21993 0.22575 0.24386 0.26101 Eigenvalues --- 0.31517 0.31759 0.32642 0.32869 0.32996 Eigenvalues --- 0.33592 0.34869 0.34902 0.34987 0.35010 Eigenvalues --- 0.35398 0.37258 0.41614 0.43614 0.45656 Eigenvalues --- 0.45745 0.48202 0.57557 0.887911000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-1.14762382D-03 EMin= 6.06745449D-03 Quartic linear search produced a step of -0.10752. Iteration 1 RMS(Cart)= 0.03133703 RMS(Int)= 0.00095905 Iteration 2 RMS(Cart)= 0.00097244 RMS(Int)= 0.00020968 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020968 Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56171 -0.00119 -0.00009 -0.00130 -0.00141 2.56030 R2 2.73578 -0.00017 -0.00104 0.00051 -0.00059 2.73519 R3 2.06078 -0.00021 -0.00002 -0.00048 -0.00050 2.06028 R4 2.76121 -0.00052 -0.00086 0.00015 -0.00069 2.76052 R5 2.05808 -0.00014 -0.00008 -0.00023 -0.00031 2.05777 R6 2.74543 0.00469 0.00051 0.01218 0.01280 2.75823 R7 2.59153 -0.00029 -0.00012 -0.00127 -0.00141 2.59011 R8 2.75419 -0.00060 -0.00075 -0.00117 -0.00190 2.75229 R9 2.58820 0.00499 0.00041 0.00963 0.01013 2.59833 R10 2.56193 -0.00072 -0.00002 -0.00103 -0.00108 2.56085 R11 2.06001 -0.00002 -0.00012 0.00020 0.00008 2.06009 R12 2.05550 -0.00015 -0.00007 -0.00011 -0.00018 2.05532 R13 2.75657 0.00073 0.00013 -0.00046 -0.00036 2.75621 R14 3.85695 -0.00019 0.00000 0.00000 0.00000 3.85695 R15 2.70312 -0.00187 0.00060 -0.00415 -0.00355 2.69958 R16 4.52155 -0.00104 0.00000 0.00000 0.00000 4.52155 R17 2.05360 -0.00074 -0.00012 -0.00303 -0.00315 2.05045 R18 2.04384 0.00143 -0.00027 0.00413 0.00386 2.04770 R19 2.04345 0.00119 -0.00086 0.00549 0.00462 2.04808 R20 2.04635 -0.00042 -0.00019 -0.00102 -0.00122 2.04514 A1 2.11024 0.00023 -0.00011 -0.00014 -0.00027 2.10996 A2 2.11773 0.00011 -0.00057 0.00380 0.00324 2.12097 A3 2.05518 -0.00035 0.00068 -0.00367 -0.00298 2.05220 A4 2.11927 0.00011 0.00024 0.00143 0.00171 2.12098 A5 2.11928 0.00000 -0.00051 0.00115 0.00060 2.11988 A6 2.04449 -0.00011 0.00025 -0.00243 -0.00222 2.04227 A7 2.04977 0.00005 -0.00011 -0.00016 -0.00036 2.04941 A8 2.11413 -0.00132 -0.00232 -0.00721 -0.00980 2.10433 A9 2.11393 0.00117 0.00256 0.00406 0.00652 2.12045 A10 2.07075 -0.00155 -0.00038 -0.00434 -0.00476 2.06599 A11 2.09189 0.00227 0.00396 0.00386 0.00795 2.09983 A12 2.11418 -0.00079 -0.00344 -0.00203 -0.00577 2.10841 A13 2.11752 0.00063 0.00027 0.00333 0.00366 2.12118 A14 2.04708 -0.00055 0.00047 -0.00552 -0.00508 2.04201 A15 2.11848 -0.00007 -0.00079 0.00233 0.00151 2.11998 A16 2.09701 0.00053 -0.00005 0.00080 0.00073 2.09773 A17 2.06132 -0.00052 0.00066 -0.00422 -0.00355 2.05777 A18 2.12484 -0.00001 -0.00061 0.00340 0.00280 2.12763 A19 2.07908 0.00365 -0.00415 0.03024 0.02662 2.10570 A20 2.22884 0.00058 -0.00142 0.00413 0.00271 2.23154 A21 1.68849 -0.00165 0.00303 -0.00625 -0.00285 1.68564 A22 2.13273 -0.00072 -0.00236 0.00515 0.00254 2.13527 A23 2.15645 0.00106 0.00174 -0.00268 -0.00102 2.15543 A24 1.63425 0.00416 -0.00477 0.04655 0.04139 1.67564 A25 1.50731 -0.00181 -0.00060 -0.01392 -0.01449 1.49282 A26 1.98508 -0.00040 0.00091 -0.00615 -0.00522 1.97985 A27 2.15734 -0.00030 0.00068 0.00336 0.00313 2.16048 A28 2.11889 0.00125 -0.00118 0.01634 0.01425 2.13313 A29 1.94772 -0.00051 0.00015 0.00596 0.00517 1.95289 D1 0.04590 -0.00008 0.00152 -0.01188 -0.01043 0.03547 D2 -3.11488 0.00014 0.00027 -0.00290 -0.00273 -3.11760 D3 -3.10500 -0.00023 0.00156 -0.01387 -0.01231 -3.11731 D4 0.01741 -0.00001 0.00031 -0.00488 -0.00460 0.01280 D5 0.00206 -0.00013 0.00006 -0.00114 -0.00106 0.00100 D6 3.13609 -0.00014 0.00042 -0.00446 -0.00398 3.13211 D7 -3.13055 0.00002 0.00002 0.00073 0.00072 -3.12983 D8 0.00348 0.00000 0.00038 -0.00259 -0.00221 0.00127 D9 -0.04690 0.00033 -0.00141 0.01428 0.01288 -0.03402 D10 -3.07868 0.00125 -0.00292 0.04778 0.04464 -3.03404 D11 3.11309 0.00012 -0.00019 0.00562 0.00548 3.11857 D12 0.08131 0.00105 -0.00171 0.03913 0.03724 0.11854 D13 0.00259 -0.00035 -0.00019 -0.00424 -0.00435 -0.00177 D14 -3.01931 0.00032 -0.00131 0.01936 0.01819 -3.00112 D15 3.03439 -0.00144 0.00104 -0.03849 -0.03752 2.99687 D16 0.01249 -0.00077 -0.00008 -0.01489 -0.01497 -0.00248 D17 -2.81370 -0.00007 0.01403 -0.01585 -0.00189 -2.81559 D18 -0.06586 0.00125 0.01296 0.06751 0.08063 0.01477 D19 0.44174 0.00096 0.01263 0.01919 0.03167 0.47341 D20 -3.09360 0.00228 0.01156 0.10256 0.11418 -2.97942 D21 0.04408 0.00015 0.00173 -0.00829 -0.00666 0.03742 D22 -3.11259 0.00010 -0.00037 0.00280 0.00235 -3.11024 D23 3.06439 -0.00031 0.00334 -0.03178 -0.02835 3.03604 D24 -0.09229 -0.00036 0.00124 -0.02069 -0.01933 -0.11162 D25 1.13732 -0.00362 -0.00387 -0.01198 -0.01561 1.12171 D26 2.85859 0.00015 -0.00814 0.04096 0.03296 2.89155 D27 -0.43524 -0.00046 -0.00543 0.00927 0.00385 -0.43139 D28 -1.88153 -0.00288 -0.00522 0.01236 0.00739 -1.87415 D29 -0.16026 0.00088 -0.00949 0.06530 0.05596 -0.10431 D30 2.82909 0.00027 -0.00678 0.03361 0.02685 2.85593 D31 -0.04733 0.00005 -0.00170 0.01116 0.00953 -0.03781 D32 3.10210 0.00007 -0.00208 0.01463 0.01260 3.11471 D33 3.10996 0.00011 0.00046 -0.00032 0.00017 3.11012 D34 -0.02379 0.00012 0.00008 0.00315 0.00324 -0.02055 D35 -1.76636 -0.00125 0.00372 -0.05006 -0.04634 -1.81270 D36 -1.03738 -0.00096 -0.00991 0.04224 0.03239 -1.00499 D37 3.09847 -0.00073 -0.00704 0.02946 0.02222 3.12068 D38 1.11602 -0.00008 -0.00820 0.03814 0.03004 1.14606 Item Value Threshold Converged? Maximum Force 0.005008 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.144285 0.001800 NO RMS Displacement 0.031251 0.001200 NO Predicted change in Energy=-6.243379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058477 -0.865565 0.148083 2 6 0 1.879770 -1.423588 -0.219190 3 6 0 0.762664 -0.608488 -0.689975 4 6 0 0.948104 0.839148 -0.709423 5 6 0 2.223752 1.379600 -0.260110 6 6 0 3.239115 0.570378 0.127984 7 1 0 3.899629 -1.475601 0.478198 8 1 0 1.726500 -2.501180 -0.186545 9 1 0 2.327383 2.464807 -0.255469 10 1 0 4.202374 0.966604 0.441146 11 8 0 -1.217906 1.187575 0.664067 12 16 0 -1.610708 -0.194228 0.916286 13 8 0 -2.894247 -0.790317 0.721414 14 6 0 -0.112225 1.670998 -0.981990 15 1 0 -0.078245 2.737781 -0.786664 16 1 0 -0.981751 1.364575 -1.551389 17 6 0 -0.459753 -1.177139 -0.936873 18 1 0 -1.227150 -0.715223 -1.547075 19 1 0 -0.647232 -2.231816 -0.782759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354855 0.000000 3 C 2.457476 1.460806 0.000000 4 C 2.845178 2.495657 1.459594 0.000000 5 C 2.429847 2.824512 2.504407 1.456451 0.000000 6 C 1.447400 2.438084 2.862096 2.454021 1.355145 7 H 1.090255 2.137496 3.457899 3.934463 3.392025 8 H 2.135738 1.088927 2.182821 3.469451 3.913199 9 H 3.433473 3.914243 3.475958 2.179737 1.090154 10 H 2.179731 3.397580 3.948665 3.454030 2.139456 11 O 4.771695 4.146554 2.996986 2.588334 3.568751 12 S 4.779343 3.870926 2.895614 3.202860 4.308588 13 O 5.980744 4.906832 3.924038 4.412041 5.644984 14 C 4.214804 3.758506 2.459015 1.374978 2.462278 15 H 4.867944 4.633880 3.451665 2.159668 2.724170 16 H 4.917842 4.211521 2.770919 2.170097 3.455847 17 C 3.694881 2.459506 1.370629 2.469657 3.767774 18 H 4.611156 3.452247 2.169187 2.801689 4.237132 19 H 4.057757 2.712301 2.152117 3.461400 4.643064 6 7 8 9 10 6 C 0.000000 7 H 2.178292 0.000000 8 H 3.438227 2.493228 0.000000 9 H 2.137090 4.305466 5.002684 0.000000 10 H 1.087627 2.461176 4.306910 2.499096 0.000000 11 O 4.531374 5.772020 4.795830 3.878909 5.429360 12 S 4.972608 5.674297 4.204191 4.894082 5.946865 13 O 6.310450 6.832680 5.010264 6.230213 7.316238 14 C 3.697957 5.303603 4.628251 2.666393 4.597527 15 H 4.066828 5.930931 5.573505 2.478654 4.792524 16 H 4.611589 6.001141 4.913399 3.720253 5.568099 17 C 4.227217 4.593007 2.663790 4.636401 5.313190 18 H 4.940255 5.564510 3.710085 4.941209 6.021735 19 H 4.877032 4.778684 2.462241 5.584321 5.936877 11 12 13 14 15 11 O 0.000000 12 S 1.458522 0.000000 13 O 2.593350 1.428555 0.000000 14 C 2.041012 3.054172 4.086477 0.000000 15 H 2.409686 3.720909 4.759375 1.085050 0.000000 16 H 2.235027 2.985779 3.669719 1.083598 1.812960 17 C 2.954603 2.392700 2.970911 2.869616 3.936333 18 H 2.917169 2.546900 2.816184 2.693776 3.717721 19 H 3.756489 2.822553 3.064234 3.944347 5.002065 16 17 18 19 16 H 0.000000 17 C 2.666538 0.000000 18 H 2.094230 1.083795 0.000000 19 H 3.692793 1.082239 1.794585 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 -2.722746 -1.106536 -0.470173 2 6 0 -1.580213 -1.550750 0.106822 3 6 0 -0.595396 -0.625789 0.662280 4 6 0 -0.867371 0.802487 0.533943 5 6 0 -2.092437 1.216265 -0.136319 6 6 0 -2.989382 0.310499 -0.596206 7 1 0 -3.468111 -1.797508 -0.864692 8 1 0 -1.360038 -2.614197 0.186608 9 1 0 -2.258549 2.288047 -0.246435 10 1 0 -3.917600 0.613068 -1.075576 11 8 0 1.453278 1.201038 -0.540867 12 16 0 1.960460 -0.164283 -0.618029 13 8 0 3.234229 -0.651695 -0.192927 14 6 0 0.089697 1.725394 0.884414 15 1 0 0.021624 2.769665 0.597712 16 1 0 0.882169 1.524486 1.595616 17 6 0 0.608711 -1.086392 1.127681 18 1 0 1.248668 -0.527241 1.800300 19 1 0 0.879251 -2.133615 1.090631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9940078 0.6967757 0.5985427 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 337.5652670772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005729 0.000509 -0.001780 Ang= 0.69 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) = -0.327509100578E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 -0.000363546 -0.000382210 0.000128611 2 6 0.000584886 0.000236275 0.000024983 3 6 -0.000518427 0.000753692 0.000701850 4 6 -0.002441445 0.000671184 -0.001357073 5 6 0.000142608 -0.000562474 0.000231640 6 6 -0.000245503 0.000500245 0.000041496 7 1 -0.000064745 -0.000059400 -0.000093894 8 1 0.000314358 -0.000120340 -0.000606009 9 1 0.000368739 0.000121341 -0.000373456 10 1 -0.000075813 0.000088814 -0.000037851 11 8 0.000453552 -0.002943798 -0.001044481 12 16 -0.000953742 0.001480566 -0.001294787 13 8 0.000890809 -0.000240024 0.000170463 14 6 0.002320778 0.000457994 0.001037685 15 1 0.000766721 -0.000483982 -0.000628922 16 1 -0.000657538 -0.000056643 0.000585072 17 6 -0.002519117 0.001006497 0.005342097 18 1 0.000926848 -0.000196191 -0.000730523 19 1 0.001070578 -0.000271545 -0.002096902 ------------------------------------------------------------------- Cartesian Forces: Max 0.005342097 RMS 0.001177379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002467962 RMS 0.000717902 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -4.53D-04 DEPred=-6.24D-04 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.1005D-01 Trust test= 7.25D-01 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00632 0.01188 0.01454 0.01613 0.01812 Eigenvalues --- 0.01894 0.02085 0.02102 0.02117 0.02119 Eigenvalues --- 0.02125 0.02672 0.03154 0.03859 0.05745 Eigenvalues --- 0.10542 0.11869 0.14608 0.15727 0.15980 Eigenvalues --- 0.15999 0.16000 0.16035 0.17280 0.20817 Eigenvalues --- 0.21830 0.22000 0.22563 0.24311 0.26324 Eigenvalues --- 0.31631 0.31878 0.32648 0.32952 0.33025 Eigenvalues --- 0.33633 0.34880 0.34903 0.34997 0.35015 Eigenvalues --- 0.36422 0.37622 0.41614 0.43625 0.45617 Eigenvalues --- 0.45754 0.48663 0.57906 0.884961000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-6.25275552D-04 EMin= 6.31766899D-03 Quartic linear search produced a step of -0.19546. Iteration 1 RMS(Cart)= 0.01644639 RMS(Int)= 0.00053974 Iteration 2 RMS(Cart)= 0.00048125 RMS(Int)= 0.00031585 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00031585 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56030 -0.00061 0.00028 -0.00293 -0.00267 2.55764 R2 2.73519 -0.00002 0.00011 0.00244 0.00256 2.73775 R3 2.06028 -0.00005 0.00010 -0.00052 -0.00042 2.05986 R4 2.76052 0.00032 0.00014 0.00229 0.00241 2.76293 R5 2.05777 0.00006 0.00006 -0.00001 0.00005 2.05783 R6 2.75823 -0.00044 -0.00250 0.00854 0.00603 2.76426 R7 2.59011 -0.00035 0.00028 -0.00268 -0.00240 2.58771 R8 2.75229 0.00024 0.00037 0.00126 0.00164 2.75394 R9 2.59833 -0.00247 -0.00198 0.00235 0.00037 2.59871 R10 2.56085 -0.00055 0.00021 -0.00249 -0.00226 2.55859 R11 2.06009 0.00015 -0.00002 0.00057 0.00055 2.06064 R12 2.05532 -0.00005 0.00004 -0.00018 -0.00014 2.05518 R13 2.75621 -0.00150 0.00007 -0.00287 -0.00280 2.75341 R14 3.85695 -0.00062 0.00000 0.00000 0.00000 3.85695 R15 2.69958 -0.00072 0.00069 -0.00459 -0.00389 2.69568 R16 4.52155 -0.00119 0.00000 0.00000 0.00000 4.52155 R17 2.05045 -0.00057 0.00062 -0.00276 -0.00215 2.04830 R18 2.04770 0.00024 -0.00075 0.00456 0.00381 2.05151 R19 2.04808 -0.00033 -0.00090 0.00524 0.00433 2.05241 R20 2.04514 -0.00022 0.00024 -0.00066 -0.00043 2.04471 A1 2.10996 -0.00018 0.00005 -0.00035 -0.00036 2.10960 A2 2.12097 -0.00001 -0.00063 0.00328 0.00267 2.12364 A3 2.05220 0.00019 0.00058 -0.00286 -0.00226 2.04994 A4 2.12098 0.00023 -0.00033 0.00114 0.00073 2.12171 A5 2.11988 -0.00022 -0.00012 0.00086 0.00079 2.12067 A6 2.04227 -0.00001 0.00043 -0.00200 -0.00152 2.04074 A7 2.04941 0.00005 0.00007 0.00088 0.00087 2.05028 A8 2.10433 -0.00068 0.00191 -0.00292 -0.00096 2.10337 A9 2.12045 0.00070 -0.00127 0.00272 0.00152 2.12197 A10 2.06599 -0.00044 0.00093 -0.00477 -0.00390 2.06209 A11 2.09983 0.00125 -0.00155 0.00221 0.00072 2.10055 A12 2.10841 -0.00079 0.00113 0.00158 0.00274 2.11115 A13 2.12118 0.00042 -0.00071 0.00346 0.00271 2.12389 A14 2.04201 0.00000 0.00099 -0.00452 -0.00351 2.03849 A15 2.11998 -0.00042 -0.00029 0.00108 0.00080 2.12078 A16 2.09773 -0.00006 -0.00014 0.00085 0.00066 2.09840 A17 2.05777 0.00015 0.00069 -0.00350 -0.00280 2.05497 A18 2.12763 -0.00009 -0.00055 0.00273 0.00219 2.12982 A19 2.10570 0.00114 -0.00520 0.03897 0.03379 2.13949 A20 2.23154 0.00158 -0.00053 0.01186 0.01134 2.24288 A21 1.68564 0.00013 0.00056 -0.00609 -0.00554 1.68010 A22 2.13527 -0.00077 -0.00050 0.00275 0.00216 2.13743 A23 2.15543 0.00062 0.00020 -0.00098 -0.00086 2.15458 A24 1.67564 0.00147 -0.00809 0.04818 0.04003 1.71567 A25 1.49282 -0.00150 0.00283 -0.01943 -0.01660 1.47621 A26 1.97985 0.00014 0.00102 -0.00553 -0.00446 1.97540 A27 2.16048 -0.00068 -0.00061 -0.01582 -0.01804 2.14243 A28 2.13313 -0.00046 -0.00279 -0.00120 -0.00560 2.12753 A29 1.95289 0.00040 -0.00101 -0.00732 -0.01008 1.94281 D1 0.03547 -0.00023 0.00204 -0.02122 -0.01917 0.01630 D2 -3.11760 -0.00030 0.00053 -0.02048 -0.01993 -3.13754 D3 -3.11731 -0.00008 0.00241 -0.01301 -0.01059 -3.12790 D4 0.01280 -0.00014 0.00090 -0.01227 -0.01136 0.00144 D5 0.00100 -0.00019 0.00021 -0.00485 -0.00464 -0.00363 D6 3.13211 0.00013 0.00078 0.00349 0.00425 3.13636 D7 -3.12983 -0.00034 -0.00014 -0.01278 -0.01289 3.14047 D8 0.00127 -0.00002 0.00043 -0.00444 -0.00401 -0.00273 D9 -0.03402 0.00060 -0.00252 0.03159 0.02908 -0.00494 D10 -3.03404 0.00007 -0.00873 0.02598 0.01729 -3.01675 D11 3.11857 0.00066 -0.00107 0.03087 0.02979 -3.13482 D12 0.11854 0.00013 -0.00728 0.02526 0.01801 0.13655 D13 -0.00177 -0.00056 0.00085 -0.01699 -0.01613 -0.01790 D14 -3.00112 -0.00063 -0.00356 -0.00932 -0.01290 -3.01402 D15 2.99687 -0.00014 0.00733 -0.01181 -0.00442 2.99245 D16 -0.00248 -0.00021 0.00293 -0.00414 -0.00119 -0.00367 D17 -2.81559 0.00117 0.00037 0.05541 0.05549 -2.76009 D18 0.01477 -0.00181 -0.01576 -0.04657 -0.06206 -0.04729 D19 0.47341 0.00067 -0.00619 0.04974 0.04328 0.51669 D20 -2.97942 -0.00231 -0.02232 -0.05224 -0.07427 -3.05369 D21 0.03742 0.00017 0.00130 -0.00772 -0.00641 0.03101 D22 -3.11024 -0.00016 -0.00046 -0.00597 -0.00642 -3.11666 D23 3.03604 0.00042 0.00554 -0.01538 -0.00984 3.02620 D24 -0.11162 0.00009 0.00378 -0.01363 -0.00985 -0.12147 D25 1.12171 -0.00155 0.00305 -0.02226 -0.01919 1.10252 D26 2.89155 0.00012 -0.00644 0.03258 0.02615 2.91770 D27 -0.43139 0.00011 -0.00075 0.00525 0.00450 -0.42690 D28 -1.87415 -0.00166 -0.00144 -0.01388 -0.01532 -1.88947 D29 -0.10431 0.00001 -0.01094 0.04095 0.03003 -0.07428 D30 2.85593 0.00000 -0.00525 0.01362 0.00837 2.86431 D31 -0.03781 0.00021 -0.00186 0.01916 0.01730 -0.02051 D32 3.11471 -0.00013 -0.00246 0.01053 0.00805 3.12276 D33 3.11012 0.00055 -0.00003 0.01735 0.01733 3.12745 D34 -0.02055 0.00022 -0.00063 0.00872 0.00808 -0.01247 D35 -1.81270 0.00027 0.00906 0.00911 0.01817 -1.79453 D36 -1.00499 -0.00055 -0.00633 0.01272 0.00639 -0.99859 D37 3.12068 -0.00009 -0.00434 0.00109 -0.00338 3.11730 D38 1.14606 -0.00005 -0.00587 0.01015 0.00440 1.15047 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.056967 0.001800 NO RMS Displacement 0.016475 0.001200 NO Predicted change in Energy=-3.404487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.054785 -0.867245 0.153826 2 6 0 1.879244 -1.423301 -0.221295 3 6 0 0.756523 -0.605138 -0.677124 4 6 0 0.946909 0.844877 -0.707895 5 6 0 2.227568 1.379729 -0.263341 6 6 0 3.236623 0.569942 0.135698 7 1 0 3.897155 -1.476261 0.481980 8 1 0 1.730048 -2.501906 -0.208101 9 1 0 2.337169 2.464611 -0.272750 10 1 0 4.200308 0.962307 0.452133 11 8 0 -1.220578 1.175789 0.656553 12 16 0 -1.626331 -0.194934 0.938418 13 8 0 -2.902870 -0.801146 0.743898 14 6 0 -0.111608 1.679080 -0.981316 15 1 0 -0.066426 2.749483 -0.816810 16 1 0 -0.988088 1.369517 -1.542125 17 6 0 -0.467207 -1.172886 -0.912272 18 1 0 -1.212465 -0.716613 -1.557246 19 1 0 -0.632209 -2.237582 -0.812514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353444 0.000000 3 C 2.457883 1.462079 0.000000 4 C 2.849046 2.500132 1.462784 0.000000 5 C 2.430475 2.824903 2.504973 1.457321 0.000000 6 C 1.448757 2.437814 2.862235 2.455612 1.353949 7 H 1.090033 2.137607 3.459183 3.937948 3.391121 8 H 2.134957 1.088955 2.182994 3.473335 3.913780 9 H 3.434851 3.915125 3.476395 2.178466 1.090445 10 H 2.179098 3.395876 3.948641 3.456019 2.139591 11 O 4.765024 4.139418 2.976461 2.582483 3.574563 12 S 4.793791 3.891385 2.907960 3.226936 4.333165 13 O 5.987171 4.918058 3.930506 4.431466 5.664993 14 C 4.218810 3.763760 2.462485 1.375176 2.465125 15 H 4.874917 4.642456 3.456912 2.160147 2.728546 16 H 4.921806 4.214975 2.773293 2.171497 3.460612 17 C 3.692480 2.458859 1.369359 2.472419 3.768124 18 H 4.599987 3.441342 2.159619 2.796881 4.231154 19 H 4.050378 2.705548 2.147505 3.464983 4.643797 6 7 8 9 10 6 C 0.000000 7 H 2.177880 0.000000 8 H 3.438636 2.494897 0.000000 9 H 2.136731 4.305072 5.003906 0.000000 10 H 1.087553 2.457521 4.305679 2.500732 0.000000 11 O 4.528242 5.766718 4.793669 3.896438 5.428938 12 S 4.987756 5.688500 4.231064 4.924372 5.960319 13 O 6.320061 6.838474 5.026213 6.257536 7.324619 14 C 3.699804 5.307314 4.633594 2.667514 4.600126 15 H 4.070357 5.937486 5.583452 2.480811 4.796795 16 H 4.615473 6.005085 4.914855 3.723960 5.573360 17 C 4.225404 4.591691 2.662720 4.637337 5.310965 18 H 4.931092 5.553712 3.696734 4.936600 6.012861 19 H 4.873310 4.771840 2.452639 5.587411 5.932271 11 12 13 14 15 11 O 0.000000 12 S 1.457040 0.000000 13 O 2.597309 1.426494 0.000000 14 C 2.041012 3.080859 4.113275 0.000000 15 H 2.445276 3.766128 4.805018 1.083913 0.000000 16 H 2.219407 3.001326 3.688370 1.085612 1.811036 17 C 2.923192 2.392700 2.968762 2.874878 3.943947 18 H 2.912415 2.582978 2.856551 2.698690 3.724980 19 H 3.762371 2.868179 3.105104 3.954713 5.019058 16 17 18 19 16 H 0.000000 17 C 2.670551 0.000000 18 H 2.098217 1.086087 0.000000 19 H 3.697315 1.082014 1.790158 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 -2.718941 -1.119272 -0.468203 2 6 0 -1.581590 -1.552798 0.123658 3 6 0 -0.593784 -0.617977 0.660336 4 6 0 -0.876178 0.811264 0.528953 5 6 0 -2.105397 1.210121 -0.144630 6 6 0 -2.990190 0.296824 -0.609611 7 1 0 -3.462482 -1.814708 -0.857673 8 1 0 -1.365524 -2.614585 0.232040 9 1 0 -2.282218 2.280808 -0.251562 10 1 0 -3.917281 0.588402 -1.097726 11 8 0 1.448231 1.190762 -0.530445 12 16 0 1.976203 -0.164138 -0.622407 13 8 0 3.243656 -0.654762 -0.189122 14 6 0 0.074922 1.742220 0.875133 15 1 0 -0.011107 2.789067 0.607593 16 1 0 0.873835 1.546457 1.583631 17 6 0 0.613031 -1.071002 1.122407 18 1 0 1.222255 -0.508625 1.823951 19 1 0 0.856939 -2.124891 1.146533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9915609 0.6935124 0.5959560 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 337.3523584269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003552 0.000836 -0.001247 Ang= 0.44 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) = -0.341525382862E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.000811914 0.001035265 0.000116715 2 6 -0.001150312 0.000365382 0.000127381 3 6 0.002205169 0.003435476 0.001504671 4 6 -0.002755782 -0.001650660 0.000074572 5 6 -0.001387212 0.000461532 -0.000322522 6 6 0.000448892 -0.000917253 0.000052857 7 1 -0.000056368 -0.000246585 -0.000116944 8 1 0.000167611 -0.000102551 -0.000166498 9 1 0.000437221 0.000068855 -0.000064049 10 1 -0.000120862 0.000280904 -0.000014272 11 8 -0.000314565 -0.001083333 0.000281252 12 16 0.002065929 0.000456608 -0.004067910 13 8 -0.000590691 -0.000443315 0.000181646 14 6 0.002574416 -0.001415056 -0.001079493 15 1 0.000416990 -0.000424256 0.000747674 16 1 0.000021244 -0.000008745 0.001031621 17 6 -0.001772753 -0.000276679 -0.001832230 18 1 -0.000551374 0.000219694 0.002505303 19 1 -0.000449469 0.000244717 0.001040227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004067910 RMS 0.001224550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003271547 RMS 0.000924970 Search for a local minimum. Step number 9 out of a maximum of 97 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 6 7 8 9 DE= -1.40D-04 DEPred=-3.40D-04 R= 4.12D-01 Trust test= 4.12D-01 RLast= 1.61D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00576 0.01092 0.01574 0.01621 0.01753 Eigenvalues --- 0.02077 0.02098 0.02116 0.02118 0.02124 Eigenvalues --- 0.02253 0.02886 0.03690 0.04480 0.05331 Eigenvalues --- 0.10335 0.11845 0.14577 0.15734 0.15973 Eigenvalues --- 0.16000 0.16001 0.16024 0.16718 0.21551 Eigenvalues --- 0.21957 0.22004 0.22627 0.24386 0.26843 Eigenvalues --- 0.31634 0.32056 0.32640 0.32909 0.33053 Eigenvalues --- 0.34321 0.34881 0.34905 0.35000 0.35015 Eigenvalues --- 0.37266 0.38861 0.41648 0.43662 0.45717 Eigenvalues --- 0.45849 0.48290 0.58727 0.885811000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.34929404D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62963 0.37037 Iteration 1 RMS(Cart)= 0.01869128 RMS(Int)= 0.00035404 Iteration 2 RMS(Cart)= 0.00035625 RMS(Int)= 0.00002326 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002326 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55764 0.00054 0.00099 -0.00104 -0.00005 2.55759 R2 2.73775 -0.00086 -0.00095 0.00092 -0.00003 2.73773 R3 2.05986 0.00006 0.00015 -0.00010 0.00005 2.05992 R4 2.76293 -0.00036 -0.00089 0.00188 0.00099 2.76392 R5 2.05783 0.00008 -0.00002 0.00027 0.00025 2.05807 R6 2.76426 -0.00253 -0.00223 -0.00007 -0.00231 2.76195 R7 2.58771 0.00168 0.00089 0.00059 0.00149 2.58920 R8 2.75394 -0.00030 -0.00061 0.00164 0.00102 2.75496 R9 2.59871 -0.00288 -0.00014 -0.00486 -0.00501 2.59370 R10 2.55859 0.00019 0.00084 -0.00120 -0.00037 2.55822 R11 2.06064 0.00011 -0.00020 0.00068 0.00048 2.06112 R12 2.05518 -0.00001 0.00005 -0.00007 -0.00002 2.05516 R13 2.75341 -0.00150 0.00104 -0.00706 -0.00602 2.74739 R14 3.85695 -0.00070 0.00000 0.00000 0.00000 3.85695 R15 2.69568 0.00069 0.00144 -0.00220 -0.00076 2.69492 R16 4.52155 -0.00327 0.00000 0.00000 0.00000 4.52155 R17 2.04830 -0.00029 0.00080 -0.00227 -0.00147 2.04683 R18 2.05151 -0.00055 -0.00141 0.00104 -0.00037 2.05114 R19 2.05241 -0.00102 -0.00160 0.00011 -0.00150 2.05091 R20 2.04471 -0.00008 0.00016 -0.00094 -0.00079 2.04392 A1 2.10960 -0.00040 0.00013 -0.00101 -0.00086 2.10875 A2 2.12364 -0.00006 -0.00099 0.00104 0.00004 2.12368 A3 2.04994 0.00046 0.00084 -0.00001 0.00081 2.05076 A4 2.12171 0.00023 -0.00027 0.00120 0.00095 2.12265 A5 2.12067 -0.00023 -0.00029 -0.00050 -0.00080 2.11987 A6 2.04074 0.00000 0.00056 -0.00075 -0.00020 2.04055 A7 2.05028 0.00009 -0.00032 0.00036 0.00007 2.05035 A8 2.10337 -0.00044 0.00036 -0.00030 0.00007 2.10344 A9 2.12197 0.00033 -0.00056 0.00079 0.00021 2.12218 A10 2.06209 0.00017 0.00144 -0.00250 -0.00104 2.06105 A11 2.10055 0.00189 -0.00027 0.00652 0.00620 2.10675 A12 2.11115 -0.00203 -0.00102 -0.00312 -0.00413 2.10702 A13 2.12389 0.00028 -0.00100 0.00252 0.00152 2.12541 A14 2.03849 0.00025 0.00130 -0.00092 0.00037 2.03887 A15 2.12078 -0.00053 -0.00030 -0.00164 -0.00195 2.11884 A16 2.09840 -0.00038 -0.00025 -0.00043 -0.00066 2.09774 A17 2.05497 0.00050 0.00104 -0.00014 0.00089 2.05585 A18 2.12982 -0.00012 -0.00081 0.00058 -0.00023 2.12959 A19 2.13949 -0.00161 -0.01251 0.02057 0.00798 2.14747 A20 2.24288 0.00064 -0.00420 0.00988 0.00568 2.24856 A21 1.68010 0.00163 0.00205 0.00368 0.00571 1.68581 A22 2.13743 -0.00127 -0.00080 -0.00458 -0.00534 2.13209 A23 2.15458 0.00092 0.00032 0.00496 0.00532 2.15990 A24 1.71567 -0.00004 -0.01483 0.02253 0.00779 1.72346 A25 1.47621 -0.00190 0.00615 -0.02076 -0.01459 1.46162 A26 1.97540 0.00041 0.00165 -0.00139 0.00025 1.97565 A27 2.14243 0.00108 0.00668 0.00204 0.00865 2.15108 A28 2.12753 0.00019 0.00208 0.00645 0.00845 2.13599 A29 1.94281 -0.00021 0.00373 0.00202 0.00568 1.94849 D1 0.01630 0.00010 0.00710 -0.01059 -0.00348 0.01282 D2 -3.13754 0.00008 0.00738 -0.01536 -0.00797 3.13768 D3 -3.12790 0.00005 0.00392 -0.00369 0.00024 -3.12767 D4 0.00144 0.00003 0.00421 -0.00845 -0.00425 -0.00280 D5 -0.00363 -0.00016 0.00172 -0.00503 -0.00331 -0.00694 D6 3.13636 -0.00003 -0.00157 0.00317 0.00159 3.13795 D7 3.14047 -0.00012 0.00477 -0.01165 -0.00688 3.13359 D8 -0.00273 0.00002 0.00148 -0.00345 -0.00197 -0.00470 D9 -0.00494 0.00013 -0.01077 0.01935 0.00858 0.00364 D10 -3.01675 0.00033 -0.00640 0.01201 0.00560 -3.01115 D11 -3.13482 0.00016 -0.01104 0.02390 0.01287 -3.12195 D12 0.13655 0.00035 -0.00667 0.01656 0.00990 0.14645 D13 -0.01790 -0.00030 0.00597 -0.01303 -0.00706 -0.02496 D14 -3.01402 -0.00036 0.00478 -0.01966 -0.01490 -3.02892 D15 2.99245 -0.00056 0.00164 -0.00569 -0.00407 2.98838 D16 -0.00367 -0.00062 0.00044 -0.01232 -0.01191 -0.01558 D17 -2.76009 -0.00212 -0.02055 -0.03425 -0.05481 -2.81491 D18 -0.04729 0.00091 0.02298 -0.00319 0.01980 -0.02749 D19 0.51669 -0.00189 -0.01603 -0.04186 -0.05790 0.45879 D20 -3.05369 0.00114 0.02751 -0.01080 0.01672 -3.03697 D21 0.03101 0.00026 0.00237 -0.00167 0.00072 0.03173 D22 -3.11666 -0.00010 0.00238 -0.00813 -0.00574 -3.12240 D23 3.02620 0.00066 0.00364 0.00585 0.00946 3.03566 D24 -0.12147 0.00031 0.00365 -0.00062 0.00300 -0.11847 D25 1.10252 -0.00109 0.00711 -0.01323 -0.00614 1.09637 D26 2.91770 -0.00037 -0.00969 0.01544 0.00573 2.92343 D27 -0.42690 0.00004 -0.00167 0.00888 0.00722 -0.41968 D28 -1.88947 -0.00135 0.00567 -0.02013 -0.01448 -1.90395 D29 -0.07428 -0.00063 -0.01112 0.00854 -0.00261 -0.07689 D30 2.86431 -0.00022 -0.00310 0.00198 -0.00112 2.86319 D31 -0.02051 -0.00001 -0.00641 0.01103 0.00461 -0.01590 D32 3.12276 -0.00015 -0.00298 0.00247 -0.00051 3.12225 D33 3.12745 0.00035 -0.00642 0.01779 0.01136 3.13880 D34 -0.01247 0.00021 -0.00299 0.00924 0.00624 -0.00623 D35 -1.79453 -0.00044 -0.00673 0.01233 0.00560 -1.78893 D36 -0.99859 -0.00120 -0.00237 0.02043 0.01808 -0.98051 D37 3.11730 -0.00028 0.00125 0.01904 0.02031 3.13761 D38 1.15047 -0.00047 -0.00163 0.02384 0.02218 1.17264 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.108142 0.001800 NO RMS Displacement 0.018763 0.001200 NO Predicted change in Energy=-1.974572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.062224 -0.866974 0.149512 2 6 0 1.887742 -1.424144 -0.227169 3 6 0 0.759583 -0.607126 -0.673206 4 6 0 0.946640 0.842110 -0.702948 5 6 0 2.227370 1.378200 -0.258314 6 6 0 3.238929 0.570914 0.138785 7 1 0 3.907865 -1.475637 0.469907 8 1 0 1.744731 -2.503798 -0.226517 9 1 0 2.337986 2.463193 -0.271652 10 1 0 4.201826 0.965840 0.454396 11 8 0 -1.241415 1.176380 0.636166 12 16 0 -1.645250 -0.189432 0.928003 13 8 0 -2.910091 -0.812810 0.715136 14 6 0 -0.104675 1.678923 -0.982785 15 1 0 -0.049551 2.748302 -0.819787 16 1 0 -0.983072 1.376752 -1.544248 17 6 0 -0.464626 -1.177713 -0.903511 18 1 0 -1.238528 -0.705357 -1.500020 19 1 0 -0.639139 -2.239303 -0.792031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353416 0.000000 3 C 2.458971 1.462604 0.000000 4 C 2.850149 2.499589 1.461561 0.000000 5 C 2.429837 2.823021 2.503609 1.457862 0.000000 6 C 1.448744 2.437187 2.862562 2.456959 1.353754 7 H 1.090061 2.137630 3.460159 3.939085 3.390981 8 H 2.134568 1.089085 2.183440 3.472612 3.912015 9 H 3.433935 3.913577 3.475552 2.179397 1.090699 10 H 2.179645 3.395811 3.949018 3.457020 2.139268 11 O 4.788886 4.159290 2.983177 2.586996 3.587938 12 S 4.819276 3.916754 2.919171 3.231405 4.343041 13 O 5.999284 4.927563 3.928907 4.429910 5.669360 14 C 4.218167 3.764267 2.463494 1.372526 2.460433 15 H 4.867536 4.638276 3.454719 2.153977 2.716027 16 H 4.926210 4.221527 2.780527 2.171962 3.458406 17 C 3.693790 2.460041 1.370145 2.472162 3.767734 18 H 4.609071 3.451140 2.164652 2.793732 4.230307 19 H 4.058310 2.714532 2.152799 3.466661 4.646295 6 7 8 9 10 6 C 0.000000 7 H 2.178414 0.000000 8 H 3.438012 2.494248 0.000000 9 H 2.135621 4.304511 5.002498 0.000000 10 H 1.087542 2.459159 4.305734 2.498621 0.000000 11 O 4.548346 5.794474 4.817157 3.910516 5.450343 12 S 5.005616 5.718502 4.263939 4.933737 5.978900 13 O 6.329085 6.854488 5.041183 6.264844 7.335594 14 C 3.696659 5.306792 4.635450 2.662214 4.595642 15 H 4.058815 5.930102 5.581753 2.466186 4.782773 16 H 4.615980 6.009510 4.923006 3.718775 5.571947 17 C 4.226156 4.592789 2.664222 4.637897 5.311732 18 H 4.935804 5.564108 3.708912 4.933564 6.017481 19 H 4.878847 4.780264 2.464265 5.589950 5.938136 11 12 13 14 15 11 O 0.000000 12 S 1.453855 0.000000 13 O 2.597613 1.426091 0.000000 14 C 2.041012 3.084677 4.118499 0.000000 15 H 2.451790 3.772441 4.818734 1.083134 0.000000 16 H 2.204789 3.000573 3.689498 1.085417 1.810375 17 C 2.918177 2.392700 2.955245 2.880316 3.948784 18 H 2.846793 2.515332 2.777155 2.690343 3.715393 19 H 3.750916 2.858801 3.076306 3.959107 5.022409 16 17 18 19 16 H 0.000000 17 C 2.684143 0.000000 18 H 2.098187 1.085296 0.000000 19 H 3.709443 1.081598 1.792625 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 -2.732841 -1.115439 -0.462726 2 6 0 -1.594999 -1.552458 0.125548 3 6 0 -0.597338 -0.621323 0.651733 4 6 0 -0.875185 0.807875 0.523849 5 6 0 -2.106574 1.210650 -0.144593 6 6 0 -2.996964 0.301714 -0.606861 7 1 0 -3.482955 -1.808544 -0.843733 8 1 0 -1.387576 -2.615187 0.242538 9 1 0 -2.284222 2.282094 -0.244960 10 1 0 -3.925027 0.597958 -1.090271 11 8 0 1.462079 1.193949 -0.515714 12 16 0 1.987528 -0.157384 -0.622940 13 8 0 3.242828 -0.666706 -0.177352 14 6 0 0.069967 1.739677 0.873507 15 1 0 -0.025891 2.785533 0.608600 16 1 0 0.872608 1.549146 1.578910 17 6 0 0.612042 -1.079765 1.103983 18 1 0 1.258893 -0.505274 1.759277 19 1 0 0.865831 -2.131114 1.114567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0003268 0.6907899 0.5926769 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 337.3104764308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001383 0.000187 0.000615 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.352379936936E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.000490566 0.000658614 0.000029202 2 6 -0.000927050 0.000095689 -0.000350213 3 6 -0.000239919 0.000705084 0.000647087 4 6 -0.001023650 -0.001620038 0.000202517 5 6 -0.000623376 0.000681426 -0.000318448 6 6 0.000369118 -0.000678126 -0.000123496 7 1 -0.000121090 -0.000178447 -0.000035456 8 1 0.000016951 -0.000037598 0.000012718 9 1 0.000222152 0.000008278 0.000177203 10 1 -0.000121755 0.000219713 0.000055537 11 8 -0.000455385 0.000256035 0.001333004 12 16 0.001476232 -0.000344758 -0.001918177 13 8 -0.000841510 -0.000343700 0.000487845 14 6 0.001507476 -0.000478596 -0.002349066 15 1 -0.000064059 0.000214912 0.000799001 16 1 0.000142307 -0.000132975 0.000738108 17 6 -0.001197239 0.001498163 0.001455022 18 1 0.000855324 -0.000609894 -0.000746834 19 1 0.000534907 0.000086218 -0.000095555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349066 RMS 0.000775245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399119 RMS 0.000467100 Search for a local minimum. Step number 10 out of a maximum of 97 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 6 7 8 9 10 DE= -1.09D-04 DEPred=-1.97D-04 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.4000D+00 3.1021D-01 Trust test= 5.50D-01 RLast= 1.03D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00565 0.01144 0.01559 0.01665 0.01818 Eigenvalues --- 0.02093 0.02101 0.02117 0.02118 0.02125 Eigenvalues --- 0.02746 0.03305 0.04159 0.04941 0.05454 Eigenvalues --- 0.10576 0.11872 0.14263 0.15694 0.15986 Eigenvalues --- 0.16000 0.16002 0.16156 0.16254 0.21457 Eigenvalues --- 0.22002 0.22122 0.22821 0.24492 0.26784 Eigenvalues --- 0.31592 0.31977 0.32666 0.32915 0.33025 Eigenvalues --- 0.34128 0.34879 0.34905 0.34996 0.35017 Eigenvalues --- 0.37003 0.37900 0.41677 0.43631 0.45724 Eigenvalues --- 0.45889 0.48127 0.58917 0.887831000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.54730438D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59070 0.27426 0.13505 Iteration 1 RMS(Cart)= 0.01060631 RMS(Int)= 0.00012638 Iteration 2 RMS(Cart)= 0.00013485 RMS(Int)= 0.00004257 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004257 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55759 0.00041 0.00038 0.00040 0.00079 2.55837 R2 2.73773 -0.00033 -0.00034 -0.00029 -0.00063 2.73710 R3 2.05992 0.00000 0.00004 0.00001 0.00005 2.05996 R4 2.76392 -0.00061 -0.00073 0.00005 -0.00068 2.76324 R5 2.05807 0.00004 -0.00011 0.00019 0.00009 2.05816 R6 2.76195 -0.00140 0.00013 -0.00222 -0.00208 2.75987 R7 2.58920 -0.00084 -0.00028 0.00141 0.00112 2.59032 R8 2.75496 -0.00002 -0.00064 0.00077 0.00013 2.75509 R9 2.59370 -0.00113 0.00200 -0.00457 -0.00257 2.59113 R10 2.55822 0.00021 0.00046 0.00000 0.00045 2.55867 R11 2.06112 0.00003 -0.00027 0.00035 0.00008 2.06120 R12 2.05516 -0.00001 0.00003 -0.00004 -0.00001 2.05514 R13 2.74739 0.00007 0.00284 -0.00321 -0.00037 2.74702 R14 3.85695 0.00083 0.00000 0.00000 0.00000 3.85695 R15 2.69492 0.00082 0.00084 -0.00008 0.00076 2.69568 R16 4.52155 -0.00115 0.00000 0.00000 0.00000 4.52155 R17 2.04683 0.00033 0.00089 -0.00029 0.00060 2.04743 R18 2.05114 -0.00046 -0.00036 -0.00092 -0.00129 2.04985 R19 2.05091 -0.00046 0.00003 -0.00153 -0.00150 2.04941 R20 2.04392 -0.00018 0.00038 -0.00051 -0.00013 2.04379 A1 2.10875 -0.00008 0.00040 -0.00049 -0.00007 2.10867 A2 2.12368 -0.00018 -0.00038 -0.00078 -0.00117 2.12252 A3 2.05076 0.00027 -0.00003 0.00127 0.00124 2.05200 A4 2.12265 0.00008 -0.00049 0.00072 0.00025 2.12291 A5 2.11987 -0.00007 0.00022 -0.00077 -0.00056 2.11931 A6 2.04055 -0.00001 0.00029 -0.00004 0.00023 2.04078 A7 2.05035 -0.00001 -0.00015 -0.00021 -0.00034 2.05001 A8 2.10344 -0.00029 0.00010 -0.00058 -0.00050 2.10294 A9 2.12218 0.00033 -0.00029 0.00219 0.00188 2.12406 A10 2.06105 0.00043 0.00095 -0.00007 0.00090 2.06195 A11 2.10675 0.00036 -0.00264 0.00419 0.00156 2.10831 A12 2.10702 -0.00081 0.00132 -0.00419 -0.00288 2.10413 A13 2.12541 -0.00021 -0.00099 0.00058 -0.00040 2.12501 A14 2.03887 0.00038 0.00032 0.00142 0.00174 2.04060 A15 2.11884 -0.00017 0.00069 -0.00202 -0.00134 2.11750 A16 2.09774 -0.00021 0.00018 -0.00057 -0.00038 2.09736 A17 2.05585 0.00035 0.00002 0.00148 0.00150 2.05735 A18 2.12959 -0.00014 -0.00020 -0.00092 -0.00112 2.12847 A19 2.14747 -0.00062 -0.00783 0.00113 -0.00669 2.14078 A20 2.24856 0.00048 -0.00386 0.00499 0.00113 2.24969 A21 1.68581 -0.00094 -0.00159 -0.00241 -0.00400 1.68182 A22 2.13209 -0.00020 0.00189 -0.00324 -0.00136 2.13073 A23 2.15990 0.00019 -0.00206 0.00404 0.00195 2.16185 A24 1.72346 -0.00017 -0.00859 0.00034 -0.00827 1.71519 A25 1.46162 0.00029 0.00822 -0.01163 -0.00342 1.45820 A26 1.97565 0.00019 0.00050 0.00188 0.00230 1.97795 A27 2.15108 -0.00002 -0.00110 0.00126 0.00036 2.15144 A28 2.13599 -0.00067 -0.00270 -0.00127 -0.00377 2.13222 A29 1.94849 0.00032 -0.00096 0.00007 -0.00067 1.94782 D1 0.01282 0.00002 0.00401 -0.00171 0.00230 0.01512 D2 3.13768 -0.00014 0.00595 -0.00837 -0.00241 3.13527 D3 -3.12767 0.00006 0.00133 0.00147 0.00280 -3.12487 D4 -0.00280 -0.00010 0.00327 -0.00519 -0.00192 -0.00472 D5 -0.00694 0.00008 0.00198 -0.00104 0.00094 -0.00600 D6 3.13795 -0.00005 -0.00123 -0.00043 -0.00165 3.13630 D7 3.13359 0.00004 0.00456 -0.00409 0.00046 3.13405 D8 -0.00470 -0.00009 0.00135 -0.00348 -0.00213 -0.00684 D9 0.00364 -0.00011 -0.00744 0.00421 -0.00323 0.00040 D10 -3.01115 -0.00046 -0.00463 -0.00820 -0.01282 -3.02397 D11 -3.12195 0.00004 -0.00929 0.01058 0.00128 -3.12067 D12 0.14645 -0.00031 -0.00648 -0.00183 -0.00831 0.13814 D13 -0.02496 0.00012 0.00507 -0.00398 0.00108 -0.02387 D14 -3.02892 0.00035 0.00784 -0.00304 0.00481 -3.02411 D15 2.98838 0.00042 0.00226 0.00835 0.01061 2.99899 D16 -0.01558 0.00066 0.00503 0.00929 0.01434 -0.00124 D17 -2.81491 0.00123 0.01494 0.01095 0.02593 -2.78898 D18 -0.02749 -0.00006 0.00028 0.01116 0.01141 -0.01608 D19 0.45879 0.00090 0.01785 -0.00178 0.01610 0.47489 D20 -3.03697 -0.00039 0.00319 -0.00157 0.00158 -3.03539 D21 0.03173 -0.00004 0.00057 0.00147 0.00203 0.03376 D22 -3.12240 0.00006 0.00322 -0.00127 0.00195 -3.12046 D23 3.03566 -0.00018 -0.00254 0.00121 -0.00132 3.03435 D24 -0.11847 -0.00008 0.00010 -0.00152 -0.00141 -0.11987 D25 1.09637 0.00029 0.00511 -0.00555 -0.00044 1.09593 D26 2.92343 -0.00062 -0.00588 -0.00769 -0.01355 2.90988 D27 -0.41968 0.00054 -0.00356 0.00975 0.00619 -0.41349 D28 -1.90395 0.00042 0.00800 -0.00493 0.00307 -1.90088 D29 -0.07689 -0.00048 -0.00299 -0.00707 -0.01005 -0.08694 D30 2.86319 0.00068 -0.00067 0.01037 0.00970 2.87288 D31 -0.01590 -0.00005 -0.00422 0.00113 -0.00309 -0.01899 D32 3.12225 0.00008 -0.00088 0.00050 -0.00038 3.12187 D33 3.13880 -0.00015 -0.00699 0.00396 -0.00302 3.13578 D34 -0.00623 -0.00003 -0.00364 0.00333 -0.00031 -0.00655 D35 -1.78893 -0.00125 -0.00475 -0.02036 -0.02511 -1.81404 D36 -0.98051 -0.00045 -0.00827 -0.00084 -0.00912 -0.98963 D37 3.13761 0.00004 -0.00786 0.00308 -0.00471 3.13290 D38 1.17264 -0.00019 -0.00967 0.00259 -0.00713 1.16551 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.060537 0.001800 NO RMS Displacement 0.010592 0.001200 NO Predicted change in Energy=-7.916653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059456 -0.865649 0.152293 2 6 0 1.883696 -1.422903 -0.221758 3 6 0 0.757004 -0.606750 -0.671893 4 6 0 0.945093 0.841172 -0.704891 5 6 0 2.225538 1.378535 -0.260749 6 6 0 3.237507 0.571697 0.137019 7 1 0 3.904231 -1.475309 0.473161 8 1 0 1.740849 -2.502623 -0.219629 9 1 0 2.337235 2.463453 -0.274480 10 1 0 4.200007 0.968244 0.451784 11 8 0 -1.231935 1.176012 0.642100 12 16 0 -1.638985 -0.191255 0.921405 13 8 0 -2.915049 -0.801463 0.736517 14 6 0 -0.103973 1.679233 -0.982770 15 1 0 -0.048759 2.747313 -0.809486 16 1 0 -0.987402 1.378910 -1.535953 17 6 0 -0.464360 -1.180116 -0.913649 18 1 0 -1.226342 -0.718487 -1.532054 19 1 0 -0.635260 -2.241693 -0.797249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353831 0.000000 3 C 2.459187 1.462245 0.000000 4 C 2.849304 2.498085 1.460460 0.000000 5 C 2.429482 2.822486 2.503395 1.457930 0.000000 6 C 1.448412 2.437202 2.862860 2.456947 1.353989 7 H 1.090086 2.137341 3.459853 3.938324 3.391322 8 H 2.134652 1.089131 2.183307 3.471264 3.911522 9 H 3.433170 3.913085 3.475803 2.180621 1.090739 10 H 2.180301 3.396548 3.949370 3.456661 2.138824 11 O 4.777481 4.148224 2.976692 2.581851 3.579143 12 S 4.808502 3.902955 2.907232 3.223074 4.335466 13 O 6.003345 4.932791 3.937703 4.435831 5.672086 14 C 4.215694 3.762075 2.462446 1.371168 2.457306 15 H 4.862049 4.633628 3.452234 2.152221 2.710552 16 H 4.925981 4.221430 2.780719 2.171259 3.456751 17 C 3.694916 2.459883 1.370739 2.473003 3.769419 18 H 4.607250 3.447523 2.164723 2.798547 4.234288 19 H 4.055373 2.710488 2.151082 3.465560 4.645218 6 7 8 9 10 6 C 0.000000 7 H 2.178933 0.000000 8 H 3.437823 2.493102 0.000000 9 H 2.135078 4.304450 5.002059 0.000000 10 H 1.087535 2.461482 4.306411 2.496603 0.000000 11 O 4.538305 5.782581 4.807533 3.903407 5.439244 12 S 4.997752 5.707623 4.250606 4.928279 5.971499 13 O 6.332369 6.857551 5.048321 6.266440 7.337366 14 C 3.694056 5.304392 4.633969 2.660107 4.592133 15 H 4.053235 5.924682 5.577854 2.461661 4.775761 16 H 4.615223 6.009259 4.923654 3.717628 5.570364 17 C 4.228069 4.592926 2.663388 4.640373 5.313772 18 H 4.937239 5.560257 3.702678 4.940173 6.018799 19 H 4.877124 4.775800 2.459191 5.589938 5.936630 11 12 13 14 15 11 O 0.000000 12 S 1.453658 0.000000 13 O 2.598499 1.426491 0.000000 14 C 2.041012 3.079102 4.124554 0.000000 15 H 2.444585 3.762976 4.816592 1.083454 0.000000 16 H 2.201108 2.988075 3.692420 1.084736 1.811445 17 C 2.925896 2.392700 2.978641 2.882799 3.950731 18 H 2.883766 2.543170 2.829316 2.703791 3.731029 19 H 3.756123 2.857540 3.102280 3.961104 5.023377 16 17 18 19 16 H 0.000000 17 C 2.685042 0.000000 18 H 2.110968 1.084501 0.000000 19 H 3.711935 1.081528 1.791501 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 -2.728469 -1.115188 -0.467229 2 6 0 -1.589464 -1.552225 0.119734 3 6 0 -0.594531 -0.621573 0.650918 4 6 0 -0.873978 0.806457 0.526087 5 6 0 -2.104654 1.210366 -0.143132 6 6 0 -2.994721 0.301651 -0.607141 7 1 0 -3.477068 -1.809378 -0.849311 8 1 0 -1.381869 -2.615120 0.235346 9 1 0 -2.283550 2.281659 -0.243324 10 1 0 -3.922198 0.599456 -1.090703 11 8 0 1.454494 1.192258 -0.520493 12 16 0 1.981736 -0.159156 -0.614393 13 8 0 3.251128 -0.656579 -0.194763 14 6 0 0.068621 1.739341 0.874421 15 1 0 -0.025674 2.783083 0.599495 16 1 0 0.876682 1.550453 1.572999 17 6 0 0.610152 -1.081860 1.115459 18 1 0 1.241864 -0.517089 1.792303 19 1 0 0.861319 -2.133805 1.120819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9997595 0.6916210 0.5936902 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 337.3289023018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000246 -0.000046 -0.000365 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.359957226573E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 0.000232077 0.000386236 -0.000086780 2 6 -0.000568782 0.000113102 -0.000089519 3 6 -0.000028076 0.000117933 -0.000431248 4 6 0.000362493 -0.001717640 0.000545368 5 6 -0.000125053 0.000405927 -0.000305987 6 6 0.000169231 -0.000482862 0.000059769 7 1 -0.000076987 -0.000088448 -0.000021891 8 1 -0.000015393 -0.000010395 0.000136335 9 1 0.000095546 -0.000017080 0.000074466 10 1 -0.000064081 0.000098951 0.000038085 11 8 -0.000440198 0.000152039 0.000951075 12 16 0.000634551 -0.000868856 -0.001561790 13 8 -0.000000378 -0.000232656 0.000000043 14 6 -0.000181555 0.000497900 -0.001353150 15 1 0.000014464 0.000299898 0.000147327 16 1 0.000143910 -0.000000203 0.000104892 17 6 -0.000737662 0.001405169 0.001553576 18 1 0.000281033 -0.000022236 0.000266353 19 1 0.000304858 -0.000036780 -0.000026927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717640 RMS 0.000545202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001789745 RMS 0.000328944 Search for a local minimum. Step number 11 out of a maximum of 97 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 6 7 8 9 10 11 DE= -7.58D-05 DEPred=-7.92D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 2.4000D+00 1.6813D-01 Trust test= 9.57D-01 RLast= 5.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00619 0.01331 0.01588 0.01795 0.01836 Eigenvalues --- 0.02082 0.02105 0.02116 0.02121 0.02146 Eigenvalues --- 0.02735 0.03697 0.04121 0.04829 0.05648 Eigenvalues --- 0.10595 0.11872 0.14701 0.15158 0.15883 Eigenvalues --- 0.15995 0.16000 0.16014 0.16492 0.21495 Eigenvalues --- 0.22001 0.22297 0.23004 0.24485 0.27145 Eigenvalues --- 0.30038 0.31768 0.32662 0.32945 0.33041 Eigenvalues --- 0.33887 0.34883 0.34909 0.34994 0.35024 Eigenvalues --- 0.37817 0.40751 0.43092 0.43621 0.45706 Eigenvalues --- 0.46098 0.48965 0.57570 0.887061000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.36936712D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90786 0.04269 0.01951 0.02993 Iteration 1 RMS(Cart)= 0.00458061 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 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 2.55837 0.00012 0.00001 0.00052 0.00053 2.55890 R2 2.73710 -0.00023 -0.00002 -0.00067 -0.00069 2.73641 R3 2.05996 -0.00002 0.00001 -0.00003 -0.00002 2.05994 R4 2.76324 -0.00045 -0.00006 -0.00112 -0.00118 2.76206 R5 2.05816 0.00001 -0.00002 0.00008 0.00006 2.05822 R6 2.75987 -0.00092 0.00013 -0.00277 -0.00264 2.75723 R7 2.59032 -0.00098 -0.00010 -0.00201 -0.00212 2.58820 R8 2.75509 0.00012 -0.00011 0.00031 0.00020 2.75529 R9 2.59113 0.00097 0.00047 0.00215 0.00262 2.59376 R10 2.55867 0.00021 0.00004 0.00061 0.00066 2.55933 R11 2.06120 -0.00001 -0.00005 0.00004 0.00000 2.06119 R12 2.05514 -0.00001 0.00001 -0.00003 -0.00002 2.05512 R13 2.74702 0.00037 0.00042 0.00065 0.00107 2.74808 R14 3.85695 0.00104 0.00000 0.00000 0.00000 3.85695 R15 2.69568 0.00010 0.00008 0.00036 0.00045 2.69612 R16 4.52155 -0.00179 0.00000 0.00000 0.00000 4.52155 R17 2.04743 0.00032 0.00008 0.00100 0.00108 2.04851 R18 2.04985 -0.00017 0.00002 -0.00079 -0.00077 2.04908 R19 2.04941 -0.00036 0.00008 -0.00144 -0.00136 2.04805 R20 2.04379 -0.00001 0.00006 -0.00013 -0.00007 2.04372 A1 2.10867 -0.00004 0.00006 -0.00013 -0.00007 2.10861 A2 2.12252 -0.00010 0.00003 -0.00105 -0.00103 2.12149 A3 2.05200 0.00014 -0.00009 0.00118 0.00109 2.05309 A4 2.12291 -0.00003 -0.00009 -0.00001 -0.00010 2.12280 A5 2.11931 -0.00002 0.00007 -0.00040 -0.00034 2.11898 A6 2.04078 0.00005 0.00003 0.00040 0.00043 2.04121 A7 2.05001 0.00022 0.00000 0.00039 0.00040 2.05041 A8 2.10294 -0.00005 0.00007 -0.00041 -0.00034 2.10260 A9 2.12406 -0.00019 -0.00023 -0.00008 -0.00030 2.12376 A10 2.06195 0.00008 0.00009 0.00055 0.00064 2.06258 A11 2.10831 -0.00002 -0.00047 0.00156 0.00109 2.10940 A12 2.10413 -0.00005 0.00039 -0.00144 -0.00106 2.10307 A13 2.12501 -0.00016 -0.00012 -0.00050 -0.00062 2.12439 A14 2.04060 0.00020 -0.00007 0.00154 0.00147 2.04207 A15 2.11750 -0.00004 0.00020 -0.00103 -0.00083 2.11667 A16 2.09736 -0.00008 0.00005 -0.00026 -0.00021 2.09715 A17 2.05735 0.00015 -0.00010 0.00123 0.00113 2.05848 A18 2.12847 -0.00007 0.00005 -0.00096 -0.00091 2.12756 A19 2.14078 -0.00065 -0.00079 -0.00171 -0.00250 2.13828 A20 2.24969 0.00054 -0.00072 0.00226 0.00153 2.25122 A21 1.68182 0.00019 0.00025 0.00156 0.00181 1.68363 A22 2.13073 -0.00004 0.00032 -0.00119 -0.00086 2.12986 A23 2.16185 -0.00001 -0.00042 0.00086 0.00045 2.16230 A24 1.71519 0.00006 -0.00082 -0.00276 -0.00358 1.71161 A25 1.45820 -0.00027 0.00153 -0.00238 -0.00085 1.45735 A26 1.97795 0.00005 -0.00009 0.00094 0.00084 1.97879 A27 2.15144 0.00003 0.00008 0.00019 0.00029 2.15173 A28 2.13222 -0.00034 0.00010 -0.00280 -0.00268 2.12953 A29 1.94782 0.00027 0.00008 0.00106 0.00117 1.94898 D1 0.01512 0.00007 0.00053 0.00254 0.00307 0.01819 D2 3.13527 0.00012 0.00121 0.00161 0.00282 3.13809 D3 -3.12487 0.00000 0.00005 0.00113 0.00118 -3.12369 D4 -0.00472 0.00005 0.00073 0.00020 0.00093 -0.00379 D5 -0.00600 -0.00003 0.00022 -0.00010 0.00012 -0.00589 D6 3.13630 -0.00006 -0.00005 -0.00212 -0.00218 3.13412 D7 3.13405 0.00004 0.00068 0.00126 0.00194 3.13599 D8 -0.00684 0.00001 0.00041 -0.00077 -0.00035 -0.00719 D9 0.00040 -0.00007 -0.00100 -0.00468 -0.00568 -0.00527 D10 -3.02397 0.00009 0.00039 -0.00376 -0.00337 -3.02734 D11 -3.12067 -0.00011 -0.00165 -0.00378 -0.00543 -3.12610 D12 0.13814 0.00004 -0.00026 -0.00286 -0.00312 0.13502 D13 -0.02387 0.00002 0.00073 0.00439 0.00512 -0.01875 D14 -3.02411 -0.00004 0.00068 -0.00087 -0.00020 -3.02430 D15 2.99899 -0.00012 -0.00064 0.00343 0.00279 3.00178 D16 -0.00124 -0.00019 -0.00070 -0.00183 -0.00253 -0.00377 D17 -2.78898 -0.00011 -0.00134 0.00140 0.00006 -2.78892 D18 -0.01608 -0.00020 -0.00017 -0.00373 -0.00391 -0.01998 D19 0.47489 0.00002 0.00008 0.00233 0.00242 0.47731 D20 -3.03539 -0.00006 0.00125 -0.00280 -0.00155 -3.03694 D21 0.03376 0.00001 -0.00003 -0.00222 -0.00225 0.03151 D22 -3.12046 0.00001 0.00030 -0.00123 -0.00094 -3.12139 D23 3.03435 0.00007 -0.00005 0.00328 0.00323 3.03757 D24 -0.11987 0.00008 0.00028 0.00427 0.00454 -0.11533 D25 1.09593 -0.00025 0.00092 -0.00009 0.00083 1.09676 D26 2.90988 -0.00006 0.00018 -0.00270 -0.00252 2.90736 D27 -0.41349 -0.00006 -0.00106 0.00169 0.00062 -0.41287 D28 -1.90088 -0.00033 0.00089 -0.00564 -0.00475 -1.90563 D29 -0.08694 -0.00014 0.00016 -0.00826 -0.00810 -0.09504 D30 2.87288 -0.00013 -0.00109 -0.00387 -0.00496 2.86792 D31 -0.01899 0.00000 -0.00046 -0.00001 -0.00047 -0.01946 D32 3.12187 0.00003 -0.00018 0.00210 0.00192 3.12379 D33 3.13578 -0.00001 -0.00080 -0.00105 -0.00186 3.13393 D34 -0.00655 0.00003 -0.00052 0.00105 0.00053 -0.00602 D35 -1.81404 0.00013 0.00149 0.00231 0.00380 -1.81023 D36 -0.98963 -0.00001 -0.00025 -0.00107 -0.00131 -0.99094 D37 3.13290 -0.00003 -0.00047 0.00042 -0.00004 3.13286 D38 1.16551 -0.00005 -0.00057 -0.00044 -0.00102 1.16449 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.020225 0.001800 NO RMS Displacement 0.004580 0.001200 NO Predicted change in Energy=-1.086824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061419 -0.865746 0.149846 2 6 0 1.883871 -1.422864 -0.219770 3 6 0 0.757814 -0.607020 -0.670020 4 6 0 0.944707 0.839679 -0.701604 5 6 0 2.226440 1.378062 -0.262094 6 6 0 3.239937 0.571156 0.132816 7 1 0 3.905840 -1.476377 0.469759 8 1 0 1.740043 -2.502469 -0.213708 9 1 0 2.338580 2.462939 -0.275214 10 1 0 4.202583 0.968813 0.445689 11 8 0 -1.236753 1.178288 0.642662 12 16 0 -1.646118 -0.189706 0.917937 13 8 0 -2.920817 -0.801083 0.725814 14 6 0 -0.104809 1.679229 -0.980141 15 1 0 -0.049361 2.747265 -0.803123 16 1 0 -0.987774 1.380189 -1.533959 17 6 0 -0.462663 -1.180085 -0.910613 18 1 0 -1.224520 -0.719561 -1.528736 19 1 0 -0.629871 -2.242388 -0.795822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354111 0.000000 3 C 2.458804 1.461619 0.000000 4 C 2.848492 2.496656 1.459062 0.000000 5 C 2.429312 2.822114 2.502762 1.458035 0.000000 6 C 1.448048 2.437077 2.862443 2.456917 1.354337 7 H 1.090075 2.136978 3.459039 3.937578 3.391728 8 H 2.134730 1.089161 2.183053 3.469950 3.911195 9 H 3.432683 3.912710 3.475535 2.181665 1.090736 10 H 2.180684 3.396965 3.948985 3.456401 2.138593 11 O 4.784895 4.153080 2.981402 2.584662 3.584996 12 S 4.817457 3.908437 2.911125 3.224116 4.341322 13 O 6.010247 4.936170 3.939333 4.435301 5.676168 14 C 4.216487 3.762445 2.463174 1.372557 2.457848 15 H 4.861990 4.633320 3.452604 2.153454 2.710480 16 H 4.927006 4.222623 2.782529 2.172430 3.456706 17 C 3.693581 2.458135 1.369618 2.470592 3.767754 18 H 4.605245 3.445304 2.163263 2.796591 4.232438 19 H 4.051550 2.705985 2.148470 3.462269 4.642309 6 7 8 9 10 6 C 0.000000 7 H 2.179300 0.000000 8 H 3.437576 2.492122 0.000000 9 H 2.134895 4.304591 5.001730 0.000000 10 H 1.087523 2.463248 4.306821 2.495320 0.000000 11 O 4.546351 5.789940 4.810681 3.908431 5.446930 12 S 5.006881 5.716697 4.253889 4.933351 5.981010 13 O 6.339525 6.864753 5.049854 6.270339 7.345326 14 C 3.695108 5.305221 4.634381 2.661066 4.592527 15 H 4.053506 5.924778 5.577551 2.462071 4.775086 16 H 4.615866 6.010185 4.925351 3.717717 5.570282 17 C 4.226682 4.590974 2.662008 4.639216 5.312423 18 H 4.935390 5.557639 3.700904 4.939160 6.016843 19 H 4.873788 4.770864 2.454178 5.587740 5.933445 11 12 13 14 15 11 O 0.000000 12 S 1.454223 0.000000 13 O 2.600172 1.426727 0.000000 14 C 2.041012 3.077540 4.122151 0.000000 15 H 2.441697 3.759984 4.813905 1.084025 0.000000 16 H 2.200099 2.984926 3.687977 1.084327 1.812080 17 C 2.928106 2.392700 2.977257 2.882459 3.950500 18 H 2.883912 2.538642 2.822600 2.703497 3.731808 19 H 3.760129 2.860635 3.105024 3.960902 5.023314 16 17 18 19 16 H 0.000000 17 C 2.686877 0.000000 18 H 2.113061 1.083782 0.000000 19 H 3.714298 1.081491 1.791584 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 -2.733570 -1.112599 -0.466110 2 6 0 -1.592106 -1.551650 0.115190 3 6 0 -0.596573 -0.623059 0.647134 4 6 0 -0.873376 0.804172 0.523626 5 6 0 -2.106209 1.211506 -0.139749 6 6 0 -2.999359 0.304355 -0.601906 7 1 0 -3.482805 -1.806390 -0.847638 8 1 0 -1.383828 -2.615032 0.225239 9 1 0 -2.284569 2.282993 -0.238795 10 1 0 -3.927420 0.604983 -1.082564 11 8 0 1.458402 1.193820 -0.521105 12 16 0 1.986102 -0.158151 -0.613142 13 8 0 3.253016 -0.658051 -0.188196 14 6 0 0.070570 1.737237 0.873295 15 1 0 -0.022676 2.781134 0.596359 16 1 0 0.878353 1.547829 1.571419 17 6 0 0.607324 -1.085001 1.108757 18 1 0 1.240028 -0.522980 1.785811 19 1 0 0.853719 -2.138039 1.113411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0040128 0.6904185 0.5924015 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 337.2844565972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000726 0.000111 0.000310 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360871159609E-02 A.U. after 14 cycles NFock= 13 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 0.000028260 0.000097207 -0.000016104 2 6 0.000110036 -0.000061932 -0.000001902 3 6 0.000581968 0.000430939 0.000126917 4 6 -0.000094791 0.000219258 -0.000141864 5 6 -0.000102308 0.000161200 -0.000017481 6 6 -0.000046297 -0.000146665 0.000041342 7 1 -0.000014655 -0.000015832 -0.000020743 8 1 0.000011025 -0.000009781 0.000092352 9 1 -0.000005809 -0.000053789 -0.000000836 10 1 -0.000005891 0.000013448 -0.000032061 11 8 -0.000474277 -0.000328646 0.000742920 12 16 0.000727775 -0.000780955 -0.001528371 13 8 0.000228071 0.000007458 0.000025559 14 6 0.000678601 -0.000020150 -0.000494674 15 1 0.000069626 0.000011679 -0.000046002 16 1 0.000109622 -0.000047738 -0.000011047 17 6 -0.001776912 0.000617051 0.001266365 18 1 -0.000018077 0.000039581 -0.000030417 19 1 -0.000005968 -0.000132335 0.000046047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776912 RMS 0.000439789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937133 RMS 0.000268447 Search for a local minimum. Step number 12 out of a maximum of 97 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 6 7 8 9 10 11 12 DE= -9.14D-06 DEPred=-1.09D-05 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 2.4000D+00 6.2192D-02 Trust test= 8.41D-01 RLast= 2.07D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00618 0.01248 0.01596 0.01771 0.01841 Eigenvalues --- 0.02075 0.02102 0.02115 0.02121 0.02140 Eigenvalues --- 0.02756 0.03731 0.04313 0.04702 0.05670 Eigenvalues --- 0.10617 0.11745 0.13979 0.14892 0.15869 Eigenvalues --- 0.15995 0.16000 0.16017 0.16473 0.20513 Eigenvalues --- 0.21993 0.22172 0.23000 0.24485 0.27326 Eigenvalues --- 0.29637 0.31796 0.32734 0.32939 0.33013 Eigenvalues --- 0.34085 0.34883 0.34908 0.34993 0.35025 Eigenvalues --- 0.38068 0.41127 0.43544 0.45550 0.45894 Eigenvalues --- 0.48579 0.54742 0.59571 0.894551000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.19763844D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86218 0.14422 -0.00541 -0.00596 0.00496 Iteration 1 RMS(Cart)= 0.00114371 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55890 0.00001 -0.00005 0.00010 0.00005 2.55894 R2 2.73641 -0.00004 0.00008 -0.00033 -0.00025 2.73616 R3 2.05994 -0.00001 0.00001 -0.00004 -0.00003 2.05991 R4 2.76206 0.00013 0.00015 -0.00015 0.00000 2.76206 R5 2.05822 0.00001 -0.00001 0.00003 0.00002 2.05824 R6 2.75723 -0.00010 0.00032 -0.00078 -0.00046 2.75677 R7 2.58820 0.00090 0.00031 0.00133 0.00164 2.58985 R8 2.75529 -0.00013 -0.00003 -0.00024 -0.00027 2.75501 R9 2.59376 -0.00054 -0.00038 -0.00056 -0.00094 2.59281 R10 2.55933 0.00003 -0.00008 0.00019 0.00011 2.55943 R11 2.06119 -0.00005 0.00000 -0.00014 -0.00014 2.06105 R12 2.05512 -0.00001 0.00000 -0.00004 -0.00003 2.05509 R13 2.74808 -0.00003 -0.00014 0.00022 0.00008 2.74817 R14 3.85695 0.00091 0.00000 0.00000 0.00000 3.85695 R15 2.69612 -0.00021 -0.00004 -0.00011 -0.00014 2.69598 R16 4.52155 -0.00194 0.00000 0.00000 0.00000 4.52155 R17 2.04851 0.00001 -0.00014 0.00028 0.00015 2.04866 R18 2.04908 -0.00007 0.00008 -0.00034 -0.00026 2.04882 R19 2.04805 0.00005 0.00015 -0.00024 -0.00008 2.04797 R20 2.04372 0.00014 0.00001 0.00030 0.00031 2.04403 A1 2.10861 0.00003 0.00001 0.00007 0.00007 2.10868 A2 2.12149 -0.00004 0.00012 -0.00044 -0.00032 2.12117 A3 2.05309 0.00001 -0.00013 0.00037 0.00024 2.05333 A4 2.12280 -0.00006 0.00001 -0.00015 -0.00013 2.12267 A5 2.11898 -0.00002 0.00004 -0.00024 -0.00020 2.11878 A6 2.04121 0.00007 -0.00005 0.00039 0.00034 2.04156 A7 2.05041 -0.00007 -0.00006 -0.00008 -0.00014 2.05026 A8 2.10260 0.00018 0.00005 0.00016 0.00021 2.10281 A9 2.12376 -0.00011 0.00005 -0.00015 -0.00010 2.12365 A10 2.06258 0.00016 -0.00006 0.00055 0.00049 2.06307 A11 2.10940 -0.00031 -0.00014 -0.00016 -0.00030 2.10910 A12 2.10307 0.00014 0.00011 -0.00032 -0.00021 2.10287 A13 2.12439 -0.00011 0.00007 -0.00047 -0.00040 2.12399 A14 2.04207 0.00005 -0.00017 0.00052 0.00034 2.04242 A15 2.11667 0.00005 0.00010 -0.00005 0.00005 2.11672 A16 2.09715 0.00004 0.00002 0.00008 0.00010 2.09725 A17 2.05848 0.00000 -0.00013 0.00033 0.00020 2.05868 A18 2.12756 -0.00004 0.00011 -0.00041 -0.00030 2.12725 A19 2.13828 -0.00014 0.00014 -0.00001 0.00013 2.13841 A20 2.25122 0.00023 -0.00025 0.00127 0.00102 2.25224 A21 1.68363 -0.00022 -0.00024 0.00076 0.00051 1.68414 A22 2.12986 0.00006 0.00009 -0.00020 -0.00011 2.12976 A23 2.16230 -0.00012 -0.00004 -0.00058 -0.00062 2.16168 A24 1.71161 0.00018 0.00025 0.00023 0.00047 1.71208 A25 1.45735 0.00007 0.00016 0.00018 0.00034 1.45769 A26 1.97879 0.00006 -0.00008 0.00058 0.00049 1.97929 A27 2.15173 -0.00002 0.00006 -0.00016 -0.00010 2.15163 A28 2.12953 -0.00001 0.00038 -0.00087 -0.00049 2.12905 A29 1.94898 0.00003 -0.00011 0.00054 0.00043 1.94942 D1 0.01819 0.00003 -0.00032 0.00149 0.00117 0.01936 D2 3.13809 0.00005 -0.00031 0.00207 0.00175 3.13985 D3 -3.12369 0.00002 -0.00009 0.00076 0.00067 -3.12303 D4 -0.00379 0.00003 -0.00009 0.00134 0.00125 -0.00254 D5 -0.00589 0.00000 0.00001 0.00001 0.00001 -0.00587 D6 3.13412 0.00000 0.00027 -0.00035 -0.00008 3.13404 D7 3.13599 0.00001 -0.00021 0.00071 0.00050 3.13649 D8 -0.00719 0.00001 0.00005 0.00035 0.00040 -0.00679 D9 -0.00527 -0.00003 0.00063 -0.00242 -0.00180 -0.00707 D10 -3.02734 0.00000 0.00030 -0.00176 -0.00146 -3.02880 D11 -3.12610 -0.00005 0.00062 -0.00297 -0.00235 -3.12844 D12 0.13502 -0.00002 0.00030 -0.00231 -0.00201 0.13301 D13 -0.01875 0.00000 -0.00063 0.00189 0.00126 -0.01749 D14 -3.02430 0.00003 0.00011 0.00131 0.00141 -3.02289 D15 3.00178 0.00000 -0.00030 0.00124 0.00094 3.00272 D16 -0.00377 0.00003 0.00043 0.00066 0.00109 -0.00268 D17 -2.78892 -0.00001 -0.00017 0.00040 0.00023 -2.78869 D18 -0.01998 0.00001 0.00094 -0.00115 -0.00021 -0.02019 D19 0.47731 0.00002 -0.00050 0.00108 0.00058 0.47789 D20 -3.03694 0.00003 0.00061 -0.00046 0.00015 -3.03680 D21 0.03151 0.00003 0.00036 -0.00052 -0.00016 0.03135 D22 -3.12139 0.00002 0.00017 -0.00042 -0.00026 -3.12165 D23 3.03757 -0.00004 -0.00039 0.00007 -0.00032 3.03725 D24 -0.11533 -0.00005 -0.00058 0.00017 -0.00042 -0.11575 D25 1.09676 -0.00010 -0.00003 -0.00059 -0.00061 1.09615 D26 2.90736 -0.00002 0.00014 0.00014 0.00028 2.90764 D27 -0.41287 -0.00003 -0.00006 -0.00126 -0.00132 -0.41419 D28 -1.90563 -0.00007 0.00074 -0.00125 -0.00051 -1.90614 D29 -0.09504 0.00001 0.00090 -0.00052 0.00038 -0.09466 D30 2.86792 0.00000 0.00070 -0.00192 -0.00122 2.86670 D31 -0.01946 -0.00002 -0.00004 -0.00047 -0.00051 -0.01996 D32 3.12379 -0.00002 -0.00031 -0.00010 -0.00041 3.12338 D33 3.13393 -0.00002 0.00016 -0.00057 -0.00041 3.13352 D34 -0.00602 -0.00002 -0.00011 -0.00020 -0.00031 -0.00633 D35 -1.81023 0.00007 -0.00077 0.00198 0.00121 -1.80902 D36 -0.99094 0.00011 0.00011 -0.00062 -0.00051 -0.99145 D37 3.13286 0.00006 0.00001 -0.00065 -0.00064 3.13222 D38 1.16449 0.00001 0.00010 -0.00124 -0.00114 1.16335 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.005953 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-1.766301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061392 -0.865417 0.149726 2 6 0 1.883473 -1.422520 -0.218817 3 6 0 0.757814 -0.606634 -0.669985 4 6 0 0.944973 0.839788 -0.701400 5 6 0 2.226660 1.378427 -0.262552 6 6 0 3.240214 0.571304 0.131965 7 1 0 3.905588 -1.476294 0.469706 8 1 0 1.739155 -2.502057 -0.210558 9 1 0 2.338959 2.463212 -0.275829 10 1 0 4.203059 0.969068 0.444028 11 8 0 -1.236587 1.177535 0.643391 12 16 0 -1.646713 -0.190423 0.917941 13 8 0 -2.920801 -0.802570 0.724784 14 6 0 -0.104397 1.678991 -0.979082 15 1 0 -0.048716 2.747108 -0.802148 16 1 0 -0.986791 1.379701 -1.533404 17 6 0 -0.463491 -1.179684 -0.911365 18 1 0 -1.224616 -0.719063 -1.530240 19 1 0 -0.630627 -2.242151 -0.796444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354135 0.000000 3 C 2.458733 1.461619 0.000000 4 C 2.848047 2.496339 1.458818 0.000000 5 C 2.429318 2.822232 2.502794 1.457889 0.000000 6 C 1.447916 2.437033 2.862337 2.456566 1.354394 7 H 1.090058 2.136798 3.458856 3.937127 3.391819 8 H 2.134644 1.089172 2.183285 3.469810 3.911332 9 H 3.432605 3.912752 3.475533 2.181700 1.090663 10 H 2.180677 3.396989 3.948870 3.455987 2.138454 11 O 4.784347 4.151922 2.980914 2.584906 3.585410 12 S 4.817886 3.908004 2.911442 3.224971 4.342565 13 O 6.010097 4.935156 3.939033 4.435712 5.676965 14 C 4.215499 3.761515 2.462322 1.372058 2.457148 15 H 4.860985 4.632432 3.451889 2.153006 2.709573 16 H 4.925572 4.221255 2.781126 2.171508 3.455623 17 C 3.694520 2.459031 1.370488 2.471057 3.768528 18 H 4.605819 3.445998 2.163957 2.797160 4.232942 19 H 4.052362 2.706686 2.149111 3.462643 4.643028 6 7 8 9 10 6 C 0.000000 7 H 2.179324 0.000000 8 H 3.437448 2.491662 0.000000 9 H 2.134917 4.304632 5.001792 0.000000 10 H 1.087506 2.463523 4.306740 2.495101 0.000000 11 O 4.546517 5.789209 4.808707 3.909279 5.447288 12 S 5.007998 5.716855 4.252207 4.934820 5.982378 13 O 6.340116 6.864296 5.047605 6.271494 7.346217 14 C 3.694295 5.304224 4.633624 2.660744 4.591667 15 H 4.052623 5.923788 5.576755 2.461423 4.774094 16 H 4.614599 6.008704 4.924301 3.717002 5.568967 17 C 4.227520 4.591752 2.662978 4.639863 5.313277 18 H 4.935857 5.558074 3.701969 4.939584 6.017240 19 H 4.874514 4.771469 2.454930 5.588374 5.934241 11 12 13 14 15 11 O 0.000000 12 S 1.454266 0.000000 13 O 2.600772 1.426651 0.000000 14 C 2.041012 3.077685 4.122309 0.000000 15 H 2.442167 3.760504 4.814624 1.084103 0.000000 16 H 2.200387 2.984942 3.688104 1.084189 1.812324 17 C 2.927700 2.392700 2.976167 2.881936 3.950147 18 H 2.884770 2.539925 2.822968 2.703577 3.731916 19 H 3.759596 2.860268 3.103454 3.960508 5.023082 16 17 18 19 16 H 0.000000 17 C 2.685372 0.000000 18 H 2.112197 1.083739 0.000000 19 H 3.713189 1.081655 1.791948 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 -2.733190 -1.113329 -0.465946 2 6 0 -1.590970 -1.551904 0.114283 3 6 0 -0.596371 -0.622777 0.647037 4 6 0 -0.874059 0.804021 0.523383 5 6 0 -2.107181 1.211105 -0.139288 6 6 0 -3.000036 0.303360 -0.601016 7 1 0 -3.481876 -1.807693 -0.847460 8 1 0 -1.381392 -2.615261 0.222205 9 1 0 -2.286216 2.282419 -0.238172 10 1 0 -3.928584 0.603721 -1.080863 11 8 0 1.457716 1.193868 -0.521885 12 16 0 1.986677 -0.157709 -0.613147 13 8 0 3.253134 -0.657759 -0.187270 14 6 0 0.069476 1.737093 0.872184 15 1 0 -0.024512 2.781021 0.595311 16 1 0 0.876758 1.547797 1.570704 17 6 0 0.608462 -1.084031 1.109485 18 1 0 1.240101 -0.521626 1.787146 19 1 0 0.855301 -2.137134 1.113988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045188 0.6903337 0.5923521 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 337.2861403961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000001 -0.000166 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.361046518759E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 0.000010990 0.000034308 0.000015831 2 6 -0.000005659 -0.000061986 -0.000024567 3 6 -0.000137554 -0.000111526 0.000029908 4 6 0.000214559 -0.000037274 -0.000029797 5 6 0.000054411 0.000057160 0.000041898 6 6 -0.000016725 -0.000035376 0.000013098 7 1 0.000011430 -0.000004369 -0.000007924 8 1 -0.000001479 0.000003188 0.000038141 9 1 -0.000009992 -0.000026502 -0.000003265 10 1 0.000016707 -0.000000557 -0.000018390 11 8 -0.000505474 -0.000347360 0.000722284 12 16 0.000868346 -0.000783352 -0.001627729 13 8 0.000168657 0.000033748 0.000031432 14 6 0.000277623 0.000402773 -0.000673838 15 1 0.000009969 -0.000003901 -0.000033380 16 1 -0.000026549 -0.000011924 -0.000020408 17 6 -0.000955270 0.000866256 0.001509761 18 1 0.000012100 0.000040136 0.000012557 19 1 0.000013909 -0.000013443 0.000024387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627729 RMS 0.000412226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001971772 RMS 0.000240280 Search for a local minimum. Step number 13 out of a maximum of 97 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 6 7 8 9 10 11 12 13 DE= -1.75D-06 DEPred=-1.77D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-03 DXNew= 2.4000D+00 2.0041D-02 Trust test= 9.93D-01 RLast= 6.68D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00630 0.01151 0.01594 0.01743 0.01836 Eigenvalues --- 0.02059 0.02094 0.02116 0.02118 0.02163 Eigenvalues --- 0.02805 0.03490 0.04275 0.04678 0.05615 Eigenvalues --- 0.10551 0.11678 0.13736 0.15061 0.15870 Eigenvalues --- 0.15984 0.16001 0.16001 0.16485 0.19389 Eigenvalues --- 0.21995 0.22289 0.22932 0.24579 0.26884 Eigenvalues --- 0.31163 0.32055 0.32725 0.32890 0.33050 Eigenvalues --- 0.34773 0.34901 0.34975 0.35013 0.35435 Eigenvalues --- 0.36561 0.41383 0.43514 0.45685 0.45953 Eigenvalues --- 0.48300 0.58008 0.69308 0.887661000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.74760318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00365 -0.00576 -0.00851 0.00754 0.00308 Iteration 1 RMS(Cart)= 0.00111301 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55894 0.00004 -0.00001 0.00004 0.00003 2.55898 R2 2.73616 0.00001 0.00001 -0.00006 -0.00005 2.73611 R3 2.05991 0.00001 0.00000 0.00001 0.00001 2.05992 R4 2.76206 0.00003 0.00001 0.00008 0.00009 2.76215 R5 2.05824 0.00000 0.00000 0.00001 0.00000 2.05824 R6 2.75677 0.00006 0.00003 0.00004 0.00007 2.75684 R7 2.58985 -0.00008 -0.00001 -0.00003 -0.00003 2.58981 R8 2.75501 0.00004 -0.00001 0.00012 0.00011 2.75512 R9 2.59281 0.00022 0.00003 0.00045 0.00049 2.59330 R10 2.55943 0.00003 0.00000 0.00004 0.00004 2.55947 R11 2.06105 -0.00003 0.00000 -0.00010 -0.00011 2.06095 R12 2.05509 0.00001 0.00000 0.00001 0.00001 2.05510 R13 2.74817 -0.00010 0.00002 -0.00051 -0.00049 2.74767 R14 3.85695 0.00082 0.00000 0.00000 0.00000 3.85695 R15 2.69598 -0.00017 -0.00001 -0.00027 -0.00027 2.69571 R16 4.52155 -0.00197 0.00000 0.00000 0.00000 4.52155 R17 2.04866 -0.00001 0.00000 0.00000 0.00000 2.04865 R18 2.04882 0.00004 0.00002 -0.00001 0.00001 2.04883 R19 2.04797 0.00000 0.00002 -0.00012 -0.00010 2.04787 R20 2.04403 0.00001 0.00001 0.00008 0.00008 2.04411 A1 2.10868 0.00002 0.00000 0.00006 0.00007 2.10875 A2 2.12117 -0.00001 0.00001 -0.00013 -0.00012 2.12105 A3 2.05333 -0.00001 -0.00002 0.00007 0.00005 2.05339 A4 2.12267 -0.00004 -0.00001 -0.00011 -0.00012 2.12255 A5 2.11878 0.00001 0.00001 -0.00008 -0.00007 2.11871 A6 2.04156 0.00003 0.00000 0.00020 0.00019 2.04175 A7 2.05026 0.00001 0.00000 0.00003 0.00004 2.05030 A8 2.10281 0.00007 0.00001 0.00009 0.00009 2.10290 A9 2.12365 -0.00008 -0.00002 -0.00005 -0.00007 2.12358 A10 2.06307 0.00001 -0.00001 0.00006 0.00005 2.06312 A11 2.10910 -0.00021 -0.00004 -0.00014 -0.00018 2.10891 A12 2.10287 0.00019 0.00004 0.00002 0.00007 2.10293 A13 2.12399 -0.00004 0.00000 -0.00016 -0.00016 2.12383 A14 2.04242 0.00001 -0.00002 0.00012 0.00010 2.04251 A15 2.11672 0.00003 0.00002 0.00004 0.00006 2.11678 A16 2.09725 0.00003 0.00001 0.00010 0.00011 2.09736 A17 2.05868 -0.00002 -0.00002 0.00004 0.00002 2.05869 A18 2.12725 -0.00001 0.00001 -0.00014 -0.00013 2.12713 A19 2.13841 -0.00027 0.00005 0.00031 0.00036 2.13878 A20 2.25224 0.00012 -0.00003 0.00115 0.00112 2.25336 A21 1.68414 -0.00026 0.00002 0.00004 0.00006 1.68421 A22 2.12976 0.00005 0.00003 -0.00006 -0.00002 2.12973 A23 2.16168 -0.00004 -0.00004 -0.00011 -0.00014 2.16153 A24 1.71208 0.00020 0.00007 0.00066 0.00073 1.71282 A25 1.45769 0.00002 0.00008 -0.00052 -0.00043 1.45726 A26 1.97929 -0.00001 -0.00003 0.00013 0.00011 1.97939 A27 2.15163 -0.00003 -0.00003 -0.00009 -0.00012 2.15152 A28 2.12905 0.00000 0.00002 -0.00015 -0.00013 2.12892 A29 1.94942 0.00004 -0.00001 0.00051 0.00050 1.94992 D1 0.01936 0.00002 -0.00002 0.00049 0.00047 0.01983 D2 3.13985 0.00003 0.00005 0.00075 0.00080 3.14064 D3 -3.12303 0.00001 -0.00003 0.00066 0.00063 -3.12240 D4 -0.00254 0.00002 0.00004 0.00092 0.00095 -0.00159 D5 -0.00587 0.00000 0.00000 0.00023 0.00023 -0.00564 D6 3.13404 0.00000 0.00002 0.00040 0.00042 3.13446 D7 3.13649 0.00001 0.00001 0.00006 0.00008 3.13657 D8 -0.00679 0.00001 0.00003 0.00024 0.00027 -0.00651 D9 -0.00707 -0.00001 0.00001 -0.00081 -0.00079 -0.00786 D10 -3.02880 0.00002 0.00012 -0.00148 -0.00136 -3.03016 D11 -3.12844 -0.00002 -0.00005 -0.00105 -0.00110 -3.12955 D12 0.13301 0.00001 0.00006 -0.00172 -0.00167 0.13134 D13 -0.01749 -0.00002 0.00000 0.00044 0.00044 -0.01705 D14 -3.02289 0.00001 0.00000 0.00098 0.00098 -3.02191 D15 3.00272 -0.00003 -0.00010 0.00113 0.00103 3.00375 D16 -0.00268 -0.00001 -0.00011 0.00167 0.00157 -0.00111 D17 -2.78869 -0.00003 -0.00011 -0.00100 -0.00110 -2.78980 D18 -0.02019 0.00000 -0.00017 0.00006 -0.00012 -0.02031 D19 0.47789 0.00000 0.00000 -0.00171 -0.00170 0.47619 D20 -3.03680 0.00002 -0.00006 -0.00065 -0.00071 -3.03751 D21 0.03135 0.00003 -0.00002 0.00024 0.00022 0.03157 D22 -3.12165 0.00002 0.00000 -0.00023 -0.00023 -3.12188 D23 3.03725 -0.00002 -0.00002 -0.00031 -0.00034 3.03691 D24 -0.11575 -0.00004 -0.00001 -0.00078 -0.00079 -0.11653 D25 1.09615 -0.00016 0.00002 -0.00097 -0.00095 1.09520 D26 2.90764 -0.00007 0.00013 -0.00016 -0.00003 2.90761 D27 -0.41419 -0.00001 -0.00009 -0.00037 -0.00046 -0.41465 D28 -1.90614 -0.00012 0.00002 -0.00042 -0.00040 -1.90654 D29 -0.09466 -0.00003 0.00013 0.00039 0.00052 -0.09413 D30 2.86670 0.00003 -0.00009 0.00018 0.00009 2.86679 D31 -0.01996 -0.00002 0.00002 -0.00059 -0.00057 -0.02053 D32 3.12338 -0.00002 0.00000 -0.00077 -0.00077 3.12261 D33 3.13352 -0.00001 0.00000 -0.00010 -0.00010 3.13342 D34 -0.00633 -0.00001 -0.00002 -0.00028 -0.00030 -0.00663 D35 -1.80902 0.00001 0.00025 -0.00148 -0.00123 -1.81025 D36 -0.99145 0.00005 0.00004 0.00109 0.00114 -0.99031 D37 3.13222 0.00001 -0.00001 0.00099 0.00098 3.13320 D38 1.16335 0.00003 0.00001 0.00095 0.00096 1.16431 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004865 0.001800 NO RMS Displacement 0.001113 0.001200 YES Predicted change in Energy=-4.280793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060971 -0.865462 0.150246 2 6 0 1.882855 -1.422453 -0.217900 3 6 0 0.757606 -0.606375 -0.669897 4 6 0 0.945097 0.840034 -0.701600 5 6 0 2.226890 1.378571 -0.262741 6 6 0 3.240245 0.571168 0.131785 7 1 0 3.905026 -1.476516 0.470285 8 1 0 1.738098 -2.501922 -0.208365 9 1 0 2.339551 2.463256 -0.276432 10 1 0 4.203381 0.968770 0.443178 11 8 0 -1.236978 1.176995 0.642990 12 16 0 -1.646037 -0.190934 0.917893 13 8 0 -2.919208 -0.805144 0.726315 14 6 0 -0.104545 1.679404 -0.979018 15 1 0 -0.048709 2.747542 -0.802271 16 1 0 -0.986964 1.380030 -1.533262 17 6 0 -0.463565 -1.179171 -0.912452 18 1 0 -1.224341 -0.717763 -1.531082 19 1 0 -0.630823 -2.241709 -0.797954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354152 0.000000 3 C 2.458709 1.461666 0.000000 4 C 2.848031 2.496438 1.458855 0.000000 5 C 2.429389 2.822429 2.502915 1.457948 0.000000 6 C 1.447890 2.437070 2.862306 2.456527 1.354415 7 H 1.090065 2.136749 3.458816 3.937118 3.391901 8 H 2.134619 1.089174 2.183455 3.469986 3.911535 9 H 3.432618 3.912893 3.475630 2.181770 1.090606 10 H 2.180668 3.397030 3.948846 3.455937 2.138405 11 O 4.784014 4.151098 2.980344 2.585134 3.585995 12 S 4.816658 3.906372 2.910527 3.224846 4.342443 13 O 6.008164 4.932790 3.938005 4.436035 5.677074 14 C 4.215693 3.761725 2.462447 1.372316 2.457467 15 H 4.861192 4.632632 3.452018 2.153223 2.709894 16 H 4.925668 4.221368 2.781138 2.171662 3.455876 17 C 3.694603 2.459121 1.370469 2.471027 3.768649 18 H 4.605712 3.446114 2.163831 2.796647 4.232529 19 H 4.052466 2.706699 2.149058 3.462650 4.643210 6 7 8 9 10 6 C 0.000000 7 H 2.179341 0.000000 8 H 3.437446 2.491506 0.000000 9 H 2.134921 4.304661 5.001938 0.000000 10 H 1.087513 2.463569 4.306720 2.495033 0.000000 11 O 4.546854 5.788882 4.807319 3.910417 5.448008 12 S 5.007446 5.715538 4.249882 4.935185 5.982137 13 O 6.339287 6.861957 5.044124 6.272359 7.345626 14 C 3.694549 5.304429 4.633867 2.661138 4.591935 15 H 4.052935 5.924026 5.576942 2.461933 4.774458 16 H 4.614752 6.008795 4.924517 3.717351 5.569123 17 C 4.227567 4.591836 2.663218 4.639963 5.313357 18 H 4.935484 5.558020 3.702547 4.939065 6.016832 19 H 4.874613 4.771569 2.455018 5.588542 5.934400 11 12 13 14 15 11 O 0.000000 12 S 1.454005 0.000000 13 O 2.601100 1.426507 0.000000 14 C 2.041012 3.077764 4.123526 0.000000 15 H 2.442822 3.760992 4.816422 1.084101 0.000000 16 H 2.199956 2.985040 3.689748 1.084193 1.812390 17 C 2.927300 2.392700 2.975842 2.881800 3.950103 18 H 2.883896 2.540247 2.824190 2.702800 3.731168 19 H 3.759159 2.860151 3.102228 3.960414 5.023096 16 17 18 19 16 H 0.000000 17 C 2.684932 0.000000 18 H 2.111182 1.083688 0.000000 19 H 3.712749 1.081699 1.792248 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 -2.732111 -1.114515 -0.465689 2 6 0 -1.589492 -1.552156 0.114501 3 6 0 -0.595825 -0.622054 0.647420 4 6 0 -0.874448 0.804536 0.523051 5 6 0 -2.107803 1.210580 -0.139954 6 6 0 -3.000062 0.301909 -0.601072 7 1 0 -3.480346 -1.809600 -0.846796 8 1 0 -1.378877 -2.615359 0.221932 9 1 0 -2.287673 2.281664 -0.239186 10 1 0 -3.929087 0.601453 -1.080519 11 8 0 1.457739 1.193897 -0.522042 12 16 0 1.986241 -0.157607 -0.612893 13 8 0 3.252336 -0.659114 -0.188140 14 6 0 0.068999 1.738380 0.871036 15 1 0 -0.025577 2.782112 0.593630 16 1 0 0.876371 1.549781 1.569646 17 6 0 0.608853 -1.082185 1.111337 18 1 0 1.239884 -0.518344 1.788288 19 1 0 0.856174 -2.135215 1.116986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0038819 0.6905249 0.5924782 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 337.2911683086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000337 -0.000012 -0.000108 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.361096044685E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 -0.000004869 0.000001857 -0.000001596 2 6 -0.000014289 -0.000016195 -0.000010774 3 6 -0.000086994 -0.000102618 -0.000034750 4 6 0.000011146 0.000137612 0.000016052 5 6 0.000011507 -0.000021792 -0.000015912 6 6 -0.000013187 0.000005862 -0.000006843 7 1 0.000009873 0.000004548 0.000008378 8 1 -0.000007824 0.000012569 0.000009499 9 1 -0.000016533 -0.000008033 0.000003027 10 1 0.000013722 -0.000005546 -0.000000436 11 8 -0.000482857 -0.000194418 0.000719534 12 16 0.000878781 -0.000903009 -0.001569371 13 8 0.000090037 0.000024074 0.000020386 14 6 0.000529359 0.000234661 -0.000674212 15 1 0.000007861 -0.000026206 -0.000018361 16 1 -0.000018681 -0.000005721 -0.000017763 17 6 -0.000896673 0.000833995 0.001576612 18 1 -0.000006211 0.000016924 -0.000012107 19 1 -0.000004170 0.000011435 0.000008637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576612 RMS 0.000411829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924760 RMS 0.000232759 Search for a local minimum. Step number 14 out of a maximum of 97 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 6 7 8 9 10 11 12 13 14 DE= -4.95D-07 DEPred=-4.28D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.44D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00634 0.00977 0.01598 0.01737 0.01875 Eigenvalues --- 0.02056 0.02095 0.02117 0.02119 0.02209 Eigenvalues --- 0.02767 0.03169 0.04277 0.04689 0.05578 Eigenvalues --- 0.10432 0.11724 0.13778 0.15333 0.15867 Eigenvalues --- 0.15957 0.16001 0.16001 0.16518 0.18843 Eigenvalues --- 0.22001 0.22293 0.23030 0.24494 0.26696 Eigenvalues --- 0.30759 0.32192 0.32724 0.32939 0.33139 Eigenvalues --- 0.34734 0.34905 0.35000 0.35013 0.36432 Eigenvalues --- 0.41178 0.41344 0.43713 0.45629 0.45938 Eigenvalues --- 0.50833 0.57858 0.67665 0.865131000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.17676419D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16160 -0.12199 -0.03469 -0.00927 0.00435 Iteration 1 RMS(Cart)= 0.00056599 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55898 0.00002 0.00001 0.00003 0.00003 2.55901 R2 2.73611 0.00001 -0.00002 0.00000 -0.00002 2.73610 R3 2.05992 0.00001 0.00000 0.00002 0.00002 2.05995 R4 2.76215 -0.00002 0.00001 -0.00002 0.00000 2.76214 R5 2.05824 -0.00001 0.00000 -0.00003 -0.00003 2.05821 R6 2.75684 0.00003 -0.00001 0.00018 0.00017 2.75701 R7 2.58981 -0.00009 0.00004 -0.00024 -0.00020 2.58961 R8 2.75512 -0.00003 0.00001 -0.00004 -0.00003 2.75509 R9 2.59330 -0.00007 0.00007 -0.00019 -0.00012 2.59318 R10 2.55947 0.00000 0.00001 -0.00001 0.00000 2.55948 R11 2.06095 -0.00001 -0.00002 -0.00004 -0.00006 2.06089 R12 2.05510 0.00001 0.00000 0.00003 0.00003 2.05513 R13 2.74767 0.00006 -0.00007 0.00009 0.00002 2.74769 R14 3.85695 0.00084 0.00000 0.00000 0.00000 3.85695 R15 2.69571 -0.00009 -0.00005 -0.00016 -0.00021 2.69550 R16 4.52155 -0.00192 0.00000 0.00000 0.00000 4.52155 R17 2.04865 -0.00003 0.00001 -0.00009 -0.00008 2.04857 R18 2.04883 0.00003 -0.00001 0.00007 0.00006 2.04889 R19 2.04787 0.00002 -0.00002 0.00006 0.00004 2.04791 R20 2.04411 -0.00001 0.00003 -0.00001 0.00001 2.04413 A1 2.10875 0.00001 0.00001 0.00002 0.00003 2.10878 A2 2.12105 0.00001 -0.00003 0.00005 0.00002 2.12107 A3 2.05339 -0.00001 0.00002 -0.00007 -0.00005 2.05334 A4 2.12255 -0.00002 -0.00003 -0.00002 -0.00004 2.12251 A5 2.11871 0.00002 -0.00002 0.00004 0.00002 2.11873 A6 2.04175 0.00000 0.00005 -0.00002 0.00002 2.04177 A7 2.05030 0.00001 0.00000 0.00000 0.00000 2.05030 A8 2.10290 0.00004 0.00002 -0.00008 -0.00005 2.10285 A9 2.12358 -0.00005 -0.00002 0.00007 0.00004 2.12363 A10 2.06312 0.00001 0.00003 -0.00002 0.00001 2.06313 A11 2.10891 -0.00015 -0.00004 -0.00005 -0.00010 2.10882 A12 2.10293 0.00013 0.00001 0.00010 0.00011 2.10304 A13 2.12383 -0.00001 -0.00004 0.00001 -0.00003 2.12380 A14 2.04251 -0.00001 0.00003 -0.00009 -0.00006 2.04245 A15 2.11678 0.00002 0.00001 0.00008 0.00010 2.11688 A16 2.09736 0.00001 0.00002 0.00002 0.00004 2.09740 A17 2.05869 -0.00001 0.00001 -0.00006 -0.00005 2.05864 A18 2.12713 0.00001 -0.00003 0.00005 0.00001 2.12714 A19 2.13878 -0.00028 0.00008 0.00017 0.00025 2.13903 A20 2.25336 0.00005 0.00022 0.00046 0.00068 2.25404 A21 1.68421 -0.00021 0.00006 0.00007 0.00012 1.68433 A22 2.12973 0.00002 -0.00001 -0.00003 -0.00003 2.12970 A23 2.16153 -0.00001 -0.00005 -0.00005 -0.00010 2.16143 A24 1.71282 0.00019 0.00016 0.00041 0.00057 1.71338 A25 1.45726 -0.00001 -0.00005 -0.00016 -0.00021 1.45705 A26 1.97939 0.00000 0.00003 0.00002 0.00005 1.97945 A27 2.15152 -0.00002 -0.00002 -0.00013 -0.00015 2.15137 A28 2.12892 0.00001 -0.00004 0.00005 0.00001 2.12894 A29 1.94992 0.00001 0.00011 0.00013 0.00024 1.95016 D1 0.01983 0.00001 0.00013 0.00000 0.00013 0.01996 D2 3.14064 0.00003 0.00022 0.00013 0.00035 3.14099 D3 -3.12240 0.00000 0.00012 0.00000 0.00012 -3.12228 D4 -0.00159 0.00001 0.00022 0.00013 0.00034 -0.00125 D5 -0.00564 0.00000 0.00003 0.00033 0.00036 -0.00528 D6 3.13446 -0.00001 0.00006 0.00015 0.00021 3.13467 D7 3.13657 0.00001 0.00004 0.00033 0.00037 3.13693 D8 -0.00651 0.00001 0.00007 0.00015 0.00022 -0.00630 D9 -0.00786 0.00000 -0.00021 -0.00048 -0.00070 -0.00856 D10 -3.03016 0.00004 -0.00024 -0.00039 -0.00063 -3.03079 D11 -3.12955 -0.00001 -0.00030 -0.00061 -0.00091 -3.13046 D12 0.13134 0.00003 -0.00033 -0.00052 -0.00084 0.13050 D13 -0.01705 -0.00002 0.00014 0.00065 0.00079 -0.01626 D14 -3.02191 0.00000 0.00019 0.00040 0.00059 -3.02132 D15 3.00375 -0.00005 0.00017 0.00054 0.00071 3.00446 D16 -0.00111 -0.00004 0.00022 0.00029 0.00051 -0.00060 D17 -2.78980 -0.00002 -0.00028 0.00000 -0.00028 -2.79008 D18 -0.02031 -0.00001 -0.00010 0.00020 0.00011 -0.02020 D19 0.47619 0.00002 -0.00031 0.00010 -0.00021 0.47598 D20 -3.03751 0.00003 -0.00012 0.00031 0.00018 -3.03733 D21 0.03157 0.00003 0.00001 -0.00036 -0.00035 0.03122 D22 -3.12188 0.00002 -0.00006 -0.00013 -0.00019 -3.12207 D23 3.03691 -0.00001 -0.00005 -0.00012 -0.00016 3.03675 D24 -0.11653 -0.00002 -0.00012 0.00011 0.00000 -0.11654 D25 1.09520 -0.00017 -0.00017 -0.00030 -0.00047 1.09473 D26 2.90761 -0.00008 0.00005 0.00024 0.00029 2.90790 D27 -0.41465 -0.00002 -0.00015 -0.00014 -0.00029 -0.41494 D28 -1.90654 -0.00014 -0.00012 -0.00054 -0.00067 -1.90721 D29 -0.09413 -0.00005 0.00010 -0.00001 0.00010 -0.09404 D30 2.86679 0.00001 -0.00010 -0.00039 -0.00049 2.86630 D31 -0.02053 -0.00002 -0.00010 -0.00014 -0.00024 -0.02077 D32 3.12261 -0.00001 -0.00013 0.00005 -0.00008 3.12252 D33 3.13342 -0.00001 -0.00003 -0.00038 -0.00040 3.13301 D34 -0.00663 0.00000 -0.00006 -0.00019 -0.00025 -0.00688 D35 -1.81025 0.00000 -0.00002 -0.00015 -0.00018 -1.81043 D36 -0.99031 0.00001 0.00020 -0.00003 0.00017 -0.99014 D37 3.13320 -0.00001 0.00015 -0.00011 0.00004 3.13324 D38 1.16431 0.00001 0.00014 -0.00009 0.00004 1.16435 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-1.024757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060810 -0.865446 0.150410 2 6 0 1.882547 -1.422360 -0.217446 3 6 0 0.757531 -0.606205 -0.669876 4 6 0 0.945139 0.840283 -0.701486 5 6 0 2.227128 1.378668 -0.263068 6 6 0 3.240419 0.571124 0.131343 7 1 0 3.904774 -1.476526 0.470683 8 1 0 1.737442 -2.501759 -0.207145 9 1 0 2.339858 2.463312 -0.276872 10 1 0 4.203764 0.968570 0.442349 11 8 0 -1.237230 1.176552 0.642982 12 16 0 -1.646286 -0.191422 0.917717 13 8 0 -2.918995 -0.806415 0.726396 14 6 0 -0.104521 1.679617 -0.978631 15 1 0 -0.048542 2.747734 -0.802066 16 1 0 -0.986910 1.380227 -1.532978 17 6 0 -0.463481 -1.178924 -0.912809 18 1 0 -1.224037 -0.717268 -1.531561 19 1 0 -0.630858 -2.241442 -0.798224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354169 0.000000 3 C 2.458692 1.461664 0.000000 4 C 2.848035 2.496514 1.458946 0.000000 5 C 2.429411 2.822512 2.502984 1.457931 0.000000 6 C 1.447879 2.437098 2.862304 2.456493 1.354417 7 H 1.090077 2.136787 3.458825 3.937134 3.391905 8 H 2.134635 1.089157 2.183454 3.470067 3.911602 9 H 3.432633 3.912941 3.475650 2.181687 1.090574 10 H 2.180638 3.397046 3.948857 3.455929 2.138430 11 O 4.783882 4.150625 2.980082 2.585228 3.586579 12 S 4.816619 3.905952 2.910469 3.225169 4.343129 13 O 6.007771 4.932041 3.937830 4.436440 5.677694 14 C 4.215614 3.761662 2.462406 1.372252 2.457476 15 H 4.861106 4.632555 3.451976 2.153111 2.709896 16 H 4.925533 4.221244 2.780995 2.171574 3.455824 17 C 3.694500 2.458991 1.370363 2.471046 3.768663 18 H 4.605529 3.446000 2.163666 2.796483 4.232324 19 H 4.052368 2.706548 2.148976 3.462681 4.643240 6 7 8 9 10 6 C 0.000000 7 H 2.179309 0.000000 8 H 3.437458 2.491562 0.000000 9 H 2.134954 4.304663 5.001969 0.000000 10 H 1.087530 2.463471 4.306711 2.495131 0.000000 11 O 4.547269 5.788671 4.806388 3.911194 5.448662 12 S 5.007968 5.715382 4.248833 4.935990 5.982862 13 O 6.339565 6.861359 5.042628 6.273213 7.346084 14 C 3.694512 5.304356 4.633780 2.661134 4.591959 15 H 4.052919 5.923932 5.576813 2.461946 4.774526 16 H 4.614642 6.008682 4.924403 3.717292 5.569064 17 C 4.227505 4.591761 2.663066 4.639936 5.313319 18 H 4.935237 5.557891 3.702546 4.938793 6.016593 19 H 4.874567 4.771497 2.454789 5.588530 5.934372 11 12 13 14 15 11 O 0.000000 12 S 1.454015 0.000000 13 O 2.601433 1.426397 0.000000 14 C 2.041012 3.077980 4.124165 0.000000 15 H 2.443308 3.761526 4.817434 1.084059 0.000000 16 H 2.199760 2.985090 3.690410 1.084226 1.812414 17 C 2.927019 2.392700 2.975786 2.881742 3.950074 18 H 2.883638 2.540428 2.824748 2.702610 3.730977 19 H 3.758650 2.859743 3.101505 3.960338 5.023045 16 17 18 19 16 H 0.000000 17 C 2.684742 0.000000 18 H 2.110856 1.083709 0.000000 19 H 3.712562 1.081707 1.792415 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 -2.731699 -1.115158 -0.465577 2 6 0 -1.588782 -1.552298 0.114445 3 6 0 -0.595647 -0.621714 0.647512 4 6 0 -0.874739 0.804836 0.522668 5 6 0 -2.108451 1.210268 -0.140013 6 6 0 -3.000427 0.301128 -0.600760 7 1 0 -3.479633 -1.810567 -0.846719 8 1 0 -1.377443 -2.615385 0.221432 9 1 0 -2.288676 2.281245 -0.239408 10 1 0 -3.929784 0.600175 -1.079912 11 8 0 1.457658 1.193869 -0.522312 12 16 0 1.986477 -0.157556 -0.612656 13 8 0 3.252332 -0.659467 -0.188031 14 6 0 0.068533 1.738951 0.870149 15 1 0 -0.026477 2.782573 0.592640 16 1 0 0.875913 1.550723 1.568901 17 6 0 0.608932 -1.081328 1.111881 18 1 0 1.239573 -0.516915 1.788754 19 1 0 0.856651 -2.134272 1.117725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039154 0.6905111 0.5924428 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 337.2908794525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000009 -0.000077 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.361106113979E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.000015981 -0.000021505 -0.000014250 2 6 0.000020103 0.000009061 0.000009431 3 6 0.000007103 -0.000025763 -0.000004970 4 6 0.000035115 0.000039109 0.000014776 5 6 0.000009503 -0.000039943 0.000007152 6 6 -0.000007917 0.000024333 -0.000000635 7 1 0.000001753 0.000004240 0.000008198 8 1 -0.000002270 0.000005581 -0.000001925 9 1 -0.000003147 0.000005786 -0.000001753 10 1 0.000006193 -0.000004303 -0.000003841 11 8 -0.000525794 -0.000234465 0.000744647 12 16 0.000974620 -0.000831578 -0.001561386 13 8 0.000026321 0.000015226 0.000007519 14 6 0.000506697 0.000248621 -0.000746284 15 1 -0.000007217 -0.000008535 0.000000339 16 1 -0.000019687 0.000004156 0.000000008 17 6 -0.000984378 0.000798760 0.001560581 18 1 -0.000011455 -0.000000316 -0.000008165 19 1 -0.000009563 0.000011534 -0.000009441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561386 RMS 0.000416608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906071 RMS 0.000230322 Search for a local minimum. Step number 15 out of a maximum of 97 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 6 7 8 9 10 11 12 13 14 15 DE= -1.01D-07 DEPred=-1.02D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 2.79D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00631 0.00902 0.01575 0.01728 0.01877 Eigenvalues --- 0.02055 0.02085 0.02119 0.02134 0.02225 Eigenvalues --- 0.02745 0.03224 0.04337 0.04680 0.05783 Eigenvalues --- 0.10595 0.11897 0.13901 0.14700 0.15887 Eigenvalues --- 0.15981 0.16001 0.16002 0.16455 0.18582 Eigenvalues --- 0.22000 0.22329 0.23370 0.24071 0.27561 Eigenvalues --- 0.30261 0.32206 0.32784 0.33064 0.33241 Eigenvalues --- 0.34794 0.34905 0.34997 0.35038 0.36609 Eigenvalues --- 0.41150 0.41919 0.43835 0.45638 0.46868 Eigenvalues --- 0.49281 0.60552 0.67044 0.844611000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.62884180D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99513 0.04826 -0.06921 0.02168 0.00413 Iteration 1 RMS(Cart)= 0.00014781 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 -0.00001 0.00000 -0.00004 -0.00004 2.55897 R2 2.73610 0.00002 0.00001 0.00000 0.00001 2.73611 R3 2.05995 0.00000 0.00000 0.00001 0.00001 2.05996 R4 2.76214 0.00000 0.00001 0.00001 0.00002 2.76217 R5 2.05821 -0.00001 0.00000 -0.00002 -0.00002 2.05819 R6 2.75701 0.00000 0.00002 0.00007 0.00010 2.75711 R7 2.58961 0.00003 -0.00003 0.00006 0.00003 2.58964 R8 2.75509 -0.00001 0.00001 -0.00001 0.00000 2.75509 R9 2.59318 0.00000 0.00004 0.00003 0.00007 2.59325 R10 2.55948 -0.00001 0.00000 -0.00003 -0.00003 2.55945 R11 2.06089 0.00001 0.00000 0.00001 0.00001 2.06089 R12 2.05513 0.00000 0.00000 0.00001 0.00001 2.05515 R13 2.74769 -0.00001 -0.00003 -0.00006 -0.00009 2.74761 R14 3.85695 0.00084 0.00000 0.00000 0.00000 3.85695 R15 2.69550 -0.00003 -0.00001 -0.00006 -0.00007 2.69543 R16 4.52155 -0.00191 0.00000 0.00000 0.00000 4.52155 R17 2.04857 -0.00001 -0.00001 -0.00003 -0.00004 2.04854 R18 2.04889 0.00001 0.00001 0.00003 0.00004 2.04893 R19 2.04791 0.00001 0.00000 0.00003 0.00004 2.04795 R20 2.04413 -0.00001 0.00000 -0.00003 -0.00003 2.04410 A1 2.10878 0.00000 0.00000 -0.00001 0.00000 2.10877 A2 2.12107 0.00000 0.00001 0.00003 0.00004 2.12111 A3 2.05334 -0.00001 -0.00001 -0.00003 -0.00004 2.05330 A4 2.12251 -0.00001 0.00000 0.00003 0.00003 2.12253 A5 2.11873 0.00001 0.00000 0.00000 0.00001 2.11874 A6 2.04177 0.00000 0.00000 -0.00003 -0.00003 2.04174 A7 2.05030 0.00000 0.00000 -0.00002 -0.00001 2.05028 A8 2.10285 0.00004 0.00000 -0.00002 -0.00002 2.10284 A9 2.12363 -0.00005 0.00000 0.00002 0.00002 2.12365 A10 2.06313 0.00000 -0.00001 -0.00004 -0.00005 2.06308 A11 2.10882 -0.00012 0.00000 0.00000 0.00000 2.10882 A12 2.10304 0.00011 0.00001 0.00005 0.00006 2.10311 A13 2.12380 0.00000 0.00001 0.00005 0.00005 2.12385 A14 2.04245 0.00000 -0.00001 -0.00005 -0.00006 2.04239 A15 2.11688 0.00001 0.00000 0.00001 0.00001 2.11689 A16 2.09740 0.00000 0.00000 -0.00001 -0.00001 2.09739 A17 2.05864 -0.00001 -0.00001 -0.00002 -0.00003 2.05861 A18 2.12714 0.00001 0.00001 0.00004 0.00004 2.12719 A19 2.13903 -0.00031 0.00002 -0.00008 -0.00006 2.13897 A20 2.25404 0.00000 0.00001 0.00009 0.00010 2.25414 A21 1.68433 -0.00021 -0.00002 0.00007 0.00005 1.68438 A22 2.12970 0.00002 0.00001 -0.00001 -0.00001 2.12969 A23 2.16143 0.00000 0.00001 0.00006 0.00007 2.16150 A24 1.71338 0.00017 0.00003 -0.00004 -0.00001 1.71338 A25 1.45705 -0.00001 -0.00002 -0.00011 -0.00013 1.45692 A26 1.97945 -0.00001 -0.00001 -0.00003 -0.00004 1.97940 A27 2.15137 0.00000 0.00000 -0.00003 -0.00003 2.15133 A28 2.12894 0.00001 0.00002 0.00006 0.00008 2.12901 A29 1.95016 -0.00001 0.00000 -0.00007 -0.00006 1.95009 D1 0.01996 0.00001 -0.00002 0.00009 0.00007 0.02003 D2 3.14099 0.00002 -0.00002 0.00009 0.00007 3.14106 D3 -3.12228 0.00000 0.00000 -0.00007 -0.00006 -3.12234 D4 -0.00125 0.00001 0.00000 -0.00006 -0.00006 -0.00131 D5 -0.00528 -0.00001 0.00001 0.00011 0.00011 -0.00517 D6 3.13467 -0.00001 0.00003 0.00010 0.00013 3.13480 D7 3.13693 0.00001 -0.00002 0.00025 0.00023 3.13717 D8 -0.00630 0.00001 0.00000 0.00025 0.00025 -0.00604 D9 -0.00856 0.00001 0.00004 -0.00027 -0.00023 -0.00879 D10 -3.03079 0.00004 0.00000 -0.00014 -0.00014 -3.03093 D11 -3.13046 0.00000 0.00004 -0.00027 -0.00023 -3.13069 D12 0.13050 0.00003 0.00000 -0.00014 -0.00015 0.13035 D13 -0.01626 -0.00003 -0.00004 0.00026 0.00022 -0.01604 D14 -3.02132 -0.00001 0.00000 0.00009 0.00010 -3.02122 D15 3.00446 -0.00006 0.00001 0.00012 0.00013 3.00459 D16 -0.00060 -0.00004 0.00005 -0.00004 0.00001 -0.00059 D17 -2.79008 -0.00002 -0.00005 0.00005 0.00000 -2.79008 D18 -0.02020 -0.00002 0.00002 -0.00010 -0.00008 -0.02029 D19 0.47598 0.00002 -0.00010 0.00019 0.00009 0.47607 D20 -3.03733 0.00002 -0.00003 0.00004 0.00001 -3.03732 D21 0.03122 0.00003 0.00002 -0.00008 -0.00005 0.03117 D22 -3.12207 0.00002 0.00000 -0.00010 -0.00009 -3.12216 D23 3.03675 -0.00001 -0.00002 0.00008 0.00006 3.03681 D24 -0.11654 -0.00002 -0.00004 0.00006 0.00002 -0.11652 D25 1.09473 -0.00016 -0.00003 0.00000 -0.00003 1.09471 D26 2.90790 -0.00009 0.00000 0.00000 0.00000 2.90790 D27 -0.41494 -0.00001 0.00001 0.00008 0.00010 -0.41484 D28 -1.90721 -0.00014 0.00002 -0.00016 -0.00014 -1.90735 D29 -0.09404 -0.00006 0.00005 -0.00016 -0.00012 -0.09415 D30 2.86630 0.00002 0.00006 -0.00008 -0.00002 2.86629 D31 -0.02077 -0.00001 -0.00001 -0.00011 -0.00012 -0.02089 D32 3.12252 -0.00001 -0.00003 -0.00011 -0.00014 3.12239 D33 3.13301 0.00000 0.00002 -0.00009 -0.00007 3.13294 D34 -0.00688 0.00000 -0.00001 -0.00009 -0.00009 -0.00697 D35 -1.81043 -0.00001 -0.00010 -0.00003 -0.00013 -1.81056 D36 -0.99014 0.00000 0.00007 -0.00012 -0.00005 -0.99020 D37 3.13324 -0.00001 0.00006 -0.00011 -0.00005 3.13318 D38 1.16435 0.00001 0.00008 -0.00007 0.00001 1.16436 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.769327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4479 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4617 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4589 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3704 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4579 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3723 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3544 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0875 -DE/DX = 0.0 ! ! R13 R(11,12) 1.454 -DE/DX = 0.0 ! ! R14 R(11,14) 2.041 -DE/DX = 0.0008 ! ! R15 R(12,13) 1.4264 -DE/DX = 0.0 ! ! R16 R(12,17) 2.3927 -DE/DX = -0.0019 ! ! R17 R(14,15) 1.0841 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0842 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5283 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6476 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6108 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3943 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.985 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4735 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4846 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6749 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.2087 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.8263 -DE/DX = -0.0001 ! ! A12 A(5,4,14) 120.4956 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6848 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0237 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.2881 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1723 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9513 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8763 -DE/DX = 0.0 ! ! A19 A(12,11,14) 122.5575 -DE/DX = -0.0003 ! ! A20 A(11,12,13) 129.1469 -DE/DX = 0.0 ! ! A21 A(4,14,11) 96.505 -DE/DX = -0.0002 ! ! A22 A(4,14,15) 122.0229 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.8408 -DE/DX = 0.0 ! ! A24 A(11,14,15) 98.1697 -DE/DX = 0.0002 ! ! A25 A(11,14,16) 83.4829 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.414 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.2642 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.9791 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.7358 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1437 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9656 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8936 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0717 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3028 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6034 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7331 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3607 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4905 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.6514 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.362 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.477 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.9315 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1088 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1428 -DE/DX = -0.0001 ! ! D16 D(17,3,4,14) -0.0345 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -159.8597 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.1575 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 27.2716 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.0262 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.7888 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.8813 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 173.993 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.6771 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 62.7236 -DE/DX = -0.0002 ! ! D26 D(3,4,14,15) 166.6107 -DE/DX = -0.0001 ! ! D27 D(3,4,14,16) -23.7743 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -109.275 -DE/DX = -0.0001 ! ! D29 D(5,4,14,15) -5.3879 -DE/DX = -0.0001 ! ! D30 D(5,4,14,16) 164.2271 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1902 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9074 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.5083 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.394 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -103.7299 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -56.7311 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) 179.5213 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 66.7125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060810 -0.865446 0.150410 2 6 0 1.882547 -1.422360 -0.217446 3 6 0 0.757531 -0.606205 -0.669876 4 6 0 0.945139 0.840283 -0.701486 5 6 0 2.227128 1.378668 -0.263068 6 6 0 3.240419 0.571124 0.131343 7 1 0 3.904774 -1.476526 0.470683 8 1 0 1.737442 -2.501759 -0.207145 9 1 0 2.339858 2.463312 -0.276872 10 1 0 4.203764 0.968570 0.442349 11 8 0 -1.237230 1.176552 0.642982 12 16 0 -1.646286 -0.191422 0.917717 13 8 0 -2.918995 -0.806415 0.726396 14 6 0 -0.104521 1.679617 -0.978631 15 1 0 -0.048542 2.747734 -0.802066 16 1 0 -0.986910 1.380227 -1.532978 17 6 0 -0.463481 -1.178924 -0.912809 18 1 0 -1.224037 -0.717268 -1.531561 19 1 0 -0.630858 -2.241442 -0.798224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354169 0.000000 3 C 2.458692 1.461664 0.000000 4 C 2.848035 2.496514 1.458946 0.000000 5 C 2.429411 2.822512 2.502984 1.457931 0.000000 6 C 1.447879 2.437098 2.862304 2.456493 1.354417 7 H 1.090077 2.136787 3.458825 3.937134 3.391905 8 H 2.134635 1.089157 2.183454 3.470067 3.911602 9 H 3.432633 3.912941 3.475650 2.181687 1.090574 10 H 2.180638 3.397046 3.948857 3.455929 2.138430 11 O 4.783882 4.150625 2.980082 2.585228 3.586579 12 S 4.816619 3.905952 2.910469 3.225169 4.343129 13 O 6.007771 4.932041 3.937830 4.436440 5.677694 14 C 4.215614 3.761662 2.462406 1.372252 2.457476 15 H 4.861106 4.632555 3.451976 2.153111 2.709896 16 H 4.925533 4.221244 2.780995 2.171574 3.455824 17 C 3.694500 2.458991 1.370363 2.471046 3.768663 18 H 4.605529 3.446000 2.163666 2.796483 4.232324 19 H 4.052368 2.706548 2.148976 3.462681 4.643240 6 7 8 9 10 6 C 0.000000 7 H 2.179309 0.000000 8 H 3.437458 2.491562 0.000000 9 H 2.134954 4.304663 5.001969 0.000000 10 H 1.087530 2.463471 4.306711 2.495131 0.000000 11 O 4.547269 5.788671 4.806388 3.911194 5.448662 12 S 5.007968 5.715382 4.248833 4.935990 5.982862 13 O 6.339565 6.861359 5.042628 6.273213 7.346084 14 C 3.694512 5.304356 4.633780 2.661134 4.591959 15 H 4.052919 5.923932 5.576813 2.461946 4.774526 16 H 4.614642 6.008682 4.924403 3.717292 5.569064 17 C 4.227505 4.591761 2.663066 4.639936 5.313319 18 H 4.935237 5.557891 3.702546 4.938793 6.016593 19 H 4.874567 4.771497 2.454789 5.588530 5.934372 11 12 13 14 15 11 O 0.000000 12 S 1.454015 0.000000 13 O 2.601433 1.426397 0.000000 14 C 2.041012 3.077980 4.124165 0.000000 15 H 2.443308 3.761526 4.817434 1.084059 0.000000 16 H 2.199760 2.985090 3.690410 1.084226 1.812414 17 C 2.927019 2.392700 2.975786 2.881742 3.950074 18 H 2.883638 2.540428 2.824748 2.702610 3.730977 19 H 3.758650 2.859743 3.101505 3.960338 5.023045 16 17 18 19 16 H 0.000000 17 C 2.684742 0.000000 18 H 2.110856 1.083709 0.000000 19 H 3.712562 1.081707 1.792415 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 -2.731699 -1.115158 -0.465577 2 6 0 -1.588782 -1.552298 0.114445 3 6 0 -0.595647 -0.621714 0.647512 4 6 0 -0.874739 0.804836 0.522668 5 6 0 -2.108451 1.210268 -0.140013 6 6 0 -3.000427 0.301128 -0.600760 7 1 0 -3.479633 -1.810567 -0.846719 8 1 0 -1.377443 -2.615385 0.221432 9 1 0 -2.288676 2.281245 -0.239408 10 1 0 -3.929784 0.600175 -1.079912 11 8 0 1.457658 1.193869 -0.522312 12 16 0 1.986477 -0.157556 -0.612656 13 8 0 3.252332 -0.659467 -0.188031 14 6 0 0.068533 1.738951 0.870149 15 1 0 -0.026477 2.782573 0.592640 16 1 0 0.875913 1.550723 1.568901 17 6 0 0.608932 -1.081328 1.111881 18 1 0 1.239573 -0.516915 1.788754 19 1 0 0.856651 -2.134272 1.117725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039154 0.6905111 0.5924428 ********************************************************************** 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 -- -1.17059 -1.10109 -1.08311 -1.01729 -0.99105 Alpha occ. eigenvalues -- -0.90454 -0.84759 -0.77476 -0.74883 -0.71694 Alpha occ. eigenvalues -- -0.63580 -0.61258 -0.59260 -0.56330 -0.54597 Alpha occ. eigenvalues -- -0.54110 -0.53013 -0.51879 -0.51236 -0.49645 Alpha occ. eigenvalues -- -0.48134 -0.45684 -0.44594 -0.43511 -0.42923 Alpha occ. eigenvalues -- -0.40018 -0.37906 -0.34457 -0.31184 Alpha virt. eigenvalues -- -0.03623 -0.01565 0.02138 0.03129 0.04110 Alpha virt. eigenvalues -- 0.08938 0.10065 0.14009 0.14155 0.15778 Alpha virt. eigenvalues -- 0.16698 0.18103 0.18685 0.19109 0.20456 Alpha virt. eigenvalues -- 0.20647 0.21059 0.21161 0.21373 0.22105 Alpha virt. eigenvalues -- 0.22258 0.22404 0.23603 0.27770 0.28719 Alpha virt. eigenvalues -- 0.29276 0.29864 0.32952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056833 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.797272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222515 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 0.859158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839997 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857458 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845998 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.630836 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808006 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 6.625824 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083844 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852630 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853907 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.541486 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823532 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 0.824513 Mulliken charges: 1 1 C -0.056833 2 C -0.258547 3 C 0.202728 4 C -0.149100 5 C -0.068546 6 C -0.222515 7 H 0.140842 8 H 0.160003 9 H 0.142542 10 H 0.154002 11 O -0.630836 12 S 1.191994 13 O -0.625824 14 C -0.083844 15 H 0.147370 16 H 0.146093 17 C -0.541486 18 H 0.176468 19 H 0.175487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084009 2 C -0.098544 3 C 0.202728 4 C -0.149100 5 C 0.073996 6 C -0.068513 11 O -0.630836 12 S 1.191994 13 O -0.625824 14 C 0.209620 17 C -0.189530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5685 Y= 0.6500 Z= -0.4895 Tot= 2.6943 N-N= 3.372908794525D+02 E-N=-6.031007042423D+02 KE=-3.431028917717D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|28-Feb-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,3.0608098262,-0.865445913,0.15041023 75|C,1.882546634,-1.4223596482,-0.2174455118|C,0.7575313783,-0.6062049 207,-0.6698758304|C,0.9451392907,0.8402833438,-0.7014860462|C,2.227127 9267,1.3786682157,-0.2630675171|C,3.2404190024,0.5711235796,0.13134265 58|H,3.9047736311,-1.4765258879,0.4706831789|H,1.7374421311,-2.5017588 15,-0.2071446377|H,2.3398578124,2.4633120476,-0.2768721587|H,4.2037636 586,0.9685695215,0.4423487794|O,-1.2372297364,1.1765524994,0.642981831 7|S,-1.6462857568,-0.1914220611,0.9177169549|O,-2.9189948744,-0.806415 3866,0.7263956492|C,-0.1045211202,1.679616699,-0.9786307704|H,-0.04854 23136,2.7477341437,-0.8020661942|H,-0.9869103732,1.380226562,-1.532978 0114|C,-0.4634813003,-1.1789239593,-0.9128094844|H,-1.2240367772,-0.71 72678679,-1.5315614332|H,-0.6308584495,-2.2414418027,-0.7982243017||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0036111|RMSD=4.889e-009|RMSF=4. 166e-004|Dipole=1.005916,0.3337913,0.0199253|PG=C01 [X(C8H8O2S1)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 15:38:58 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0608098262,-0.865445913,0.1504102375 C,0,1.882546634,-1.4223596482,-0.2174455118 C,0,0.7575313783,-0.6062049207,-0.6698758304 C,0,0.9451392907,0.8402833438,-0.7014860462 C,0,2.2271279267,1.3786682157,-0.2630675171 C,0,3.2404190024,0.5711235796,0.1313426558 H,0,3.9047736311,-1.4765258879,0.4706831789 H,0,1.7374421311,-2.501758815,-0.2071446377 H,0,2.3398578124,2.4633120476,-0.2768721587 H,0,4.2037636586,0.9685695215,0.4423487794 O,0,-1.2372297364,1.1765524994,0.6429818317 S,0,-1.6462857568,-0.1914220611,0.9177169549 O,0,-2.9189948744,-0.8064153866,0.7263956492 C,0,-0.1045211202,1.679616699,-0.9786307704 H,0,-0.0485423136,2.7477341437,-0.8020661942 H,0,-0.9869103732,1.380226562,-1.5329780114 C,0,-0.4634813003,-1.1789239593,-0.9128094844 H,0,-1.2240367772,-0.7172678679,-1.5315614332 H,0,-0.6308584495,-2.2414418027,-0.7982243017 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4479 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4617 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4589 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3704 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4579 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3723 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3544 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.454 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.041 frozen, calculate D2E/DX2 analyt! ! R15 R(12,13) 1.4264 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.3927 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8241 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5283 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6476 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6108 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3943 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.985 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4735 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4846 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6749 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2087 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.8263 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4956 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6848 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0237 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2881 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1723 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9513 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8763 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.5575 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 129.1469 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 96.505 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 122.0229 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.8408 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 98.1697 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 83.4829 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.414 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.2642 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.9791 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.7358 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1437 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9656 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8936 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0717 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3028 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6034 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7331 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3607 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4905 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.6514 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.362 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.477 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9315 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.1088 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1428 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.0345 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -159.8597 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.1575 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 27.2716 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.0262 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.7888 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.8813 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 173.993 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.6771 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 62.7236 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.6107 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -23.7743 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -109.275 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.3879 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 164.2271 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1902 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9074 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.5083 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.394 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -103.7299 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -56.7311 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) 179.5213 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 66.7125 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 3.060810 -0.865446 0.150410 2 6 0 1.882547 -1.422360 -0.217446 3 6 0 0.757531 -0.606205 -0.669876 4 6 0 0.945139 0.840283 -0.701486 5 6 0 2.227128 1.378668 -0.263068 6 6 0 3.240419 0.571124 0.131343 7 1 0 3.904774 -1.476526 0.470683 8 1 0 1.737442 -2.501759 -0.207145 9 1 0 2.339858 2.463312 -0.276872 10 1 0 4.203764 0.968570 0.442349 11 8 0 -1.237230 1.176552 0.642982 12 16 0 -1.646286 -0.191422 0.917717 13 8 0 -2.918995 -0.806415 0.726396 14 6 0 -0.104521 1.679617 -0.978631 15 1 0 -0.048542 2.747734 -0.802066 16 1 0 -0.986910 1.380227 -1.532978 17 6 0 -0.463481 -1.178924 -0.912809 18 1 0 -1.224037 -0.717268 -1.531561 19 1 0 -0.630858 -2.241442 -0.798224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354169 0.000000 3 C 2.458692 1.461664 0.000000 4 C 2.848035 2.496514 1.458946 0.000000 5 C 2.429411 2.822512 2.502984 1.457931 0.000000 6 C 1.447879 2.437098 2.862304 2.456493 1.354417 7 H 1.090077 2.136787 3.458825 3.937134 3.391905 8 H 2.134635 1.089157 2.183454 3.470067 3.911602 9 H 3.432633 3.912941 3.475650 2.181687 1.090574 10 H 2.180638 3.397046 3.948857 3.455929 2.138430 11 O 4.783882 4.150625 2.980082 2.585228 3.586579 12 S 4.816619 3.905952 2.910469 3.225169 4.343129 13 O 6.007771 4.932041 3.937830 4.436440 5.677694 14 C 4.215614 3.761662 2.462406 1.372252 2.457476 15 H 4.861106 4.632555 3.451976 2.153111 2.709896 16 H 4.925533 4.221244 2.780995 2.171574 3.455824 17 C 3.694500 2.458991 1.370363 2.471046 3.768663 18 H 4.605529 3.446000 2.163666 2.796483 4.232324 19 H 4.052368 2.706548 2.148976 3.462681 4.643240 6 7 8 9 10 6 C 0.000000 7 H 2.179309 0.000000 8 H 3.437458 2.491562 0.000000 9 H 2.134954 4.304663 5.001969 0.000000 10 H 1.087530 2.463471 4.306711 2.495131 0.000000 11 O 4.547269 5.788671 4.806388 3.911194 5.448662 12 S 5.007968 5.715382 4.248833 4.935990 5.982862 13 O 6.339565 6.861359 5.042628 6.273213 7.346084 14 C 3.694512 5.304356 4.633780 2.661134 4.591959 15 H 4.052919 5.923932 5.576813 2.461946 4.774526 16 H 4.614642 6.008682 4.924403 3.717292 5.569064 17 C 4.227505 4.591761 2.663066 4.639936 5.313319 18 H 4.935237 5.557891 3.702546 4.938793 6.016593 19 H 4.874567 4.771497 2.454789 5.588530 5.934372 11 12 13 14 15 11 O 0.000000 12 S 1.454015 0.000000 13 O 2.601433 1.426397 0.000000 14 C 2.041012 3.077980 4.124165 0.000000 15 H 2.443308 3.761526 4.817434 1.084059 0.000000 16 H 2.199760 2.985090 3.690410 1.084226 1.812414 17 C 2.927019 2.392700 2.975786 2.881742 3.950074 18 H 2.883638 2.540428 2.824748 2.702610 3.730977 19 H 3.758650 2.859743 3.101505 3.960338 5.023045 16 17 18 19 16 H 0.000000 17 C 2.684742 0.000000 18 H 2.110856 1.083709 0.000000 19 H 3.712562 1.081707 1.792415 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 -2.731699 -1.115158 -0.465577 2 6 0 -1.588782 -1.552298 0.114445 3 6 0 -0.595647 -0.621714 0.647512 4 6 0 -0.874739 0.804836 0.522668 5 6 0 -2.108451 1.210268 -0.140013 6 6 0 -3.000427 0.301128 -0.600760 7 1 0 -3.479633 -1.810567 -0.846719 8 1 0 -1.377443 -2.615385 0.221432 9 1 0 -2.288676 2.281245 -0.239408 10 1 0 -3.929784 0.600175 -1.079912 11 8 0 1.457658 1.193869 -0.522312 12 16 0 1.986477 -0.157556 -0.612656 13 8 0 3.252332 -0.659467 -0.188031 14 6 0 0.068533 1.738951 0.870149 15 1 0 -0.026477 2.782573 0.592640 16 1 0 0.875913 1.550723 1.568901 17 6 0 0.608932 -1.081328 1.111881 18 1 0 1.239573 -0.516915 1.788754 19 1 0 0.856651 -2.134272 1.117725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039154 0.6905111 0.5924428 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 337.2908794525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation Freeze.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) = -0.361106113661E-02 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.22D-01 Max=4.92D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.19D-02 Max=7.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.86D-02 Max=2.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.52D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.62D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.38D-04 Max=3.40D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.35D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.67D-05 Max=3.78D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.02D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.47D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.04D-07 Max=7.21D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.80D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.78D-09 Max=3.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.97 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 -- -1.17059 -1.10109 -1.08311 -1.01729 -0.99105 Alpha occ. eigenvalues -- -0.90454 -0.84759 -0.77476 -0.74883 -0.71694 Alpha occ. eigenvalues -- -0.63580 -0.61258 -0.59260 -0.56330 -0.54597 Alpha occ. eigenvalues -- -0.54110 -0.53013 -0.51879 -0.51236 -0.49645 Alpha occ. eigenvalues -- -0.48134 -0.45684 -0.44594 -0.43511 -0.42923 Alpha occ. eigenvalues -- -0.40018 -0.37906 -0.34457 -0.31184 Alpha virt. eigenvalues -- -0.03623 -0.01565 0.02138 0.03129 0.04110 Alpha virt. eigenvalues -- 0.08938 0.10065 0.14009 0.14155 0.15778 Alpha virt. eigenvalues -- 0.16698 0.18103 0.18685 0.19109 0.20456 Alpha virt. eigenvalues -- 0.20647 0.21059 0.21161 0.21373 0.22105 Alpha virt. eigenvalues -- 0.22258 0.22404 0.23603 0.27770 0.28719 Alpha virt. eigenvalues -- 0.29276 0.29864 0.32952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056833 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.797272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222515 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 0.859158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839997 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857458 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845998 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.630836 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808006 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 6.625824 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083844 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852630 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853907 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.541486 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823532 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 0.824513 Mulliken charges: 1 1 C -0.056833 2 C -0.258547 3 C 0.202728 4 C -0.149100 5 C -0.068546 6 C -0.222515 7 H 0.140842 8 H 0.160003 9 H 0.142542 10 H 0.154002 11 O -0.630836 12 S 1.191994 13 O -0.625824 14 C -0.083844 15 H 0.147370 16 H 0.146093 17 C -0.541486 18 H 0.176468 19 H 0.175487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084009 2 C -0.098544 3 C 0.202728 4 C -0.149100 5 C 0.073996 6 C -0.068513 11 O -0.630836 12 S 1.191994 13 O -0.625824 14 C 0.209620 17 C -0.189530 APT charges: 1 1 C 0.113426 2 C -0.401218 3 C 0.481713 4 C -0.448132 5 C 0.048505 6 C -0.443429 7 H 0.172042 8 H 0.183695 9 H 0.159887 10 H 0.200747 11 O -0.545465 12 S 1.392591 13 O -0.828796 14 C 0.061253 15 H 0.184019 16 H 0.127659 17 C -0.865874 18 H 0.182242 19 H 0.225132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.285468 2 C -0.217522 3 C 0.481713 4 C -0.448132 5 C 0.208392 6 C -0.242682 11 O -0.545465 12 S 1.392591 13 O -0.828796 14 C 0.372930 17 C -0.458501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5685 Y= 0.6500 Z= -0.4895 Tot= 2.6943 N-N= 3.372908794525D+02 E-N=-6.031007042421D+02 KE=-3.431028917899D+01 Exact polarizability: 159.476 -10.251 116.939 17.692 -0.591 47.500 Approx polarizability: 127.201 -15.400 106.689 18.746 -1.687 38.215 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 --- -365.0132 -4.5837 -0.0558 -0.0115 0.0496 7.6911 Low frequencies --- 11.8075 66.7406 95.0904 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 68.8638818 35.7382840 42.1258079 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 -- -365.0132 66.7215 95.0813 Red. masses -- 7.5747 7.6561 5.4738 Frc consts -- 0.5946 0.0201 0.0292 IR Inten -- 29.6216 2.9436 1.1074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.11 0.05 0.04 -0.22 -0.01 0.21 2 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.19 -0.04 0.13 3 6 0.00 -0.03 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.07 4 6 -0.02 0.06 0.06 -0.01 -0.02 -0.03 -0.01 -0.05 -0.12 5 6 -0.05 0.01 -0.02 -0.10 0.03 0.16 0.03 -0.03 -0.17 6 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.09 -0.01 0.01 7 1 -0.01 0.00 -0.03 -0.14 0.08 0.04 -0.34 0.00 0.41 8 1 -0.01 -0.02 -0.03 -0.01 0.01 -0.28 -0.27 -0.04 0.25 9 1 -0.05 0.01 -0.02 -0.11 0.04 0.27 0.14 -0.02 -0.34 10 1 0.00 -0.02 -0.05 -0.23 0.10 0.37 -0.07 0.01 0.00 11 8 0.24 -0.05 -0.24 -0.04 -0.11 -0.24 0.15 0.09 0.15 12 16 0.12 0.04 -0.12 0.13 -0.06 0.00 0.13 0.10 0.00 13 8 0.02 -0.05 -0.02 0.13 0.22 0.35 0.09 -0.01 -0.03 14 6 -0.32 0.10 0.31 0.04 -0.04 -0.10 -0.03 -0.06 -0.02 15 1 -0.37 0.13 0.45 0.02 -0.03 -0.07 0.01 -0.06 -0.01 16 1 0.03 0.03 -0.14 0.12 -0.06 -0.21 -0.11 -0.08 0.07 17 6 -0.21 -0.09 0.27 -0.02 -0.07 -0.13 -0.04 -0.08 -0.14 18 1 0.04 0.04 -0.07 -0.03 -0.12 -0.09 0.00 -0.10 -0.17 19 1 -0.16 -0.07 0.27 -0.04 -0.07 -0.18 -0.07 -0.08 -0.17 4 5 6 A A A Frequencies -- 107.4890 153.9011 214.1151 Red. masses -- 5.3166 12.8345 5.3489 Frc consts -- 0.0362 0.1791 0.1445 IR Inten -- 3.6600 6.7289 39.3467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 -0.04 0.05 -0.09 -0.02 0.01 -0.05 2 6 -0.12 -0.02 0.16 -0.07 0.05 -0.03 -0.02 -0.05 -0.10 3 6 -0.03 -0.08 0.10 -0.10 0.04 0.05 -0.04 -0.10 0.05 4 6 0.06 -0.06 0.07 -0.10 0.03 0.01 0.09 -0.08 -0.08 5 6 0.17 0.01 -0.09 -0.11 0.04 0.03 0.06 -0.03 0.02 6 6 0.16 0.07 -0.17 -0.08 0.05 -0.03 -0.03 0.02 0.11 7 1 -0.07 0.10 0.04 0.01 0.04 -0.17 -0.01 0.05 -0.15 8 1 -0.26 -0.03 0.31 -0.06 0.05 -0.06 -0.01 -0.06 -0.22 9 1 0.29 0.02 -0.19 -0.13 0.04 0.08 0.09 -0.02 0.06 10 1 0.27 0.12 -0.34 -0.09 0.04 -0.03 -0.09 0.07 0.26 11 8 -0.18 -0.04 -0.11 -0.11 -0.22 0.11 0.03 0.13 -0.07 12 16 -0.04 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.12 0.04 13 8 0.02 0.25 0.04 0.47 0.23 -0.48 -0.04 -0.01 -0.06 14 6 0.09 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 15 1 0.12 -0.09 0.17 -0.03 0.01 -0.14 0.21 -0.12 -0.31 16 1 0.08 -0.16 0.11 -0.10 0.06 0.00 0.11 -0.05 -0.12 17 6 -0.03 -0.14 0.04 -0.12 0.04 0.14 -0.18 -0.13 0.32 18 1 0.06 -0.17 -0.03 -0.18 0.08 0.16 -0.15 -0.07 0.23 19 1 -0.08 -0.15 0.01 -0.16 0.04 0.21 -0.19 -0.13 0.40 7 8 9 A A A Frequencies -- 239.5536 288.9447 299.2006 Red. masses -- 3.7836 10.0880 11.8738 Frc consts -- 0.1279 0.4962 0.6263 IR Inten -- 12.1545 42.3113 101.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 0.00 -0.03 -0.04 2 6 -0.12 0.00 0.18 0.02 0.01 -0.01 -0.06 -0.03 0.06 3 6 -0.09 0.00 0.13 -0.05 0.03 0.06 0.00 -0.03 -0.01 4 6 -0.08 -0.01 0.11 -0.02 0.02 -0.06 0.04 -0.01 0.01 5 6 -0.12 -0.01 0.19 -0.04 0.01 -0.02 -0.02 -0.03 0.08 6 6 0.03 -0.01 -0.12 -0.06 -0.02 0.06 0.03 -0.02 -0.04 7 1 0.14 -0.01 -0.34 0.10 -0.03 -0.17 0.00 -0.02 -0.06 8 1 -0.22 0.00 0.37 0.06 0.01 -0.06 -0.12 -0.03 0.18 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.01 -0.08 -0.03 0.20 10 1 0.10 0.00 -0.24 -0.13 -0.04 0.18 0.06 0.00 -0.08 11 8 0.04 0.03 -0.01 0.18 -0.05 0.41 0.53 0.21 -0.14 12 16 0.09 0.05 -0.05 -0.04 -0.14 -0.32 -0.27 -0.16 0.16 13 8 0.01 -0.07 0.02 0.00 0.26 0.13 0.02 0.28 -0.06 14 6 0.04 -0.02 -0.14 0.07 -0.05 -0.05 -0.03 0.05 -0.04 15 1 0.06 -0.05 -0.28 0.23 -0.06 -0.15 -0.13 0.05 -0.04 16 1 0.05 0.05 -0.14 -0.08 -0.10 0.13 0.15 0.12 -0.24 17 6 -0.01 0.00 -0.07 -0.09 0.08 0.19 0.02 -0.11 -0.15 18 1 0.06 -0.03 -0.11 -0.02 0.26 -0.02 0.02 -0.26 0.00 19 1 0.00 0.00 -0.15 -0.10 0.09 0.45 -0.04 -0.14 -0.27 10 11 12 A A A Frequencies -- 348.7050 419.7567 437.1378 Red. masses -- 2.7113 2.6665 2.5666 Frc consts -- 0.1942 0.2768 0.2890 IR Inten -- 13.5882 4.2586 7.2565 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.06 -0.09 -0.06 -0.08 -0.05 0.15 2 6 0.04 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.02 -0.02 0.07 -0.02 4 6 0.06 0.02 0.02 0.01 0.15 -0.06 -0.07 0.07 0.13 5 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.06 6 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.04 0.00 0.01 0.19 -0.14 -0.21 -0.23 -0.07 0.49 8 1 0.04 0.03 -0.03 0.13 0.06 0.15 0.22 0.03 -0.26 9 1 0.05 -0.01 -0.03 -0.14 -0.02 -0.15 -0.10 -0.02 0.02 10 1 0.01 0.01 0.05 -0.14 -0.16 0.23 0.25 -0.07 -0.48 11 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 0.02 0.01 0.01 12 16 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 13 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 -0.10 0.21 -0.10 0.13 -0.01 0.09 0.09 -0.01 -0.03 15 1 -0.28 0.14 -0.31 0.35 0.04 0.24 0.18 -0.01 -0.07 16 1 -0.06 0.48 -0.09 0.04 -0.29 0.12 0.11 -0.07 -0.06 17 6 -0.03 -0.24 -0.02 -0.12 -0.08 -0.07 -0.08 -0.03 0.02 18 1 0.14 -0.46 -0.01 0.06 -0.31 -0.04 -0.09 -0.15 0.12 19 1 -0.22 -0.29 -0.20 -0.35 -0.14 -0.21 -0.13 -0.04 -0.11 13 14 15 A A A Frequencies -- 448.1549 489.5249 558.3170 Red. masses -- 2.8287 4.8152 6.7759 Frc consts -- 0.3347 0.6799 1.2445 IR Inten -- 9.2787 0.2431 1.3980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.14 2 6 0.02 0.01 -0.07 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.11 -0.01 0.22 0.17 0.01 0.10 0.15 0.05 0.05 4 6 -0.10 -0.02 0.20 -0.16 -0.07 -0.09 0.16 0.01 0.06 5 6 0.08 -0.02 -0.13 -0.17 0.06 -0.07 0.02 -0.36 0.01 6 6 -0.06 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.09 0.01 -0.22 0.19 0.02 0.16 -0.10 -0.22 -0.05 8 1 0.18 0.01 -0.41 0.05 0.12 0.00 -0.13 0.31 0.01 9 1 0.30 -0.02 -0.52 -0.09 0.08 0.00 0.01 -0.33 0.04 10 1 -0.06 0.02 0.10 -0.18 -0.07 -0.15 -0.17 0.17 -0.06 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 12 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 -0.01 -0.02 -0.02 -0.08 -0.20 -0.05 0.12 0.08 0.09 15 1 0.07 -0.08 -0.28 0.11 -0.16 0.05 0.07 0.08 0.13 16 1 -0.05 0.07 0.04 -0.15 -0.41 0.00 0.14 0.10 0.08 17 6 0.04 0.04 -0.06 0.14 -0.15 0.08 0.14 0.00 0.09 18 1 0.03 -0.02 0.00 0.28 -0.37 0.12 0.14 -0.01 0.10 19 1 0.13 0.06 -0.27 -0.03 -0.20 -0.07 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 709.4924 717.7122 741.4985 Red. masses -- 2.4863 1.1147 1.1356 Frc consts -- 0.7374 0.3383 0.3679 IR Inten -- 3.6294 23.2981 2.8174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.01 -0.02 -0.01 0.00 0.02 0.00 0.01 0.00 3 6 -0.10 -0.02 0.23 0.01 0.00 -0.02 0.03 0.01 -0.05 4 6 0.11 -0.01 -0.21 -0.02 0.00 0.04 -0.03 0.00 0.05 5 6 -0.01 -0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.03 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 0.00 7 1 -0.01 0.01 -0.02 0.10 0.00 -0.18 0.00 0.00 0.00 8 1 0.26 -0.01 -0.58 0.07 0.00 -0.14 -0.01 0.01 0.02 9 1 -0.17 0.00 0.35 0.12 0.00 -0.26 0.01 0.00 -0.02 10 1 0.08 0.01 -0.15 0.08 -0.01 -0.18 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.01 0.01 -0.02 12 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 0.03 0.02 -0.01 -0.05 -0.01 0.00 0.03 15 1 0.02 0.04 0.09 -0.26 0.08 0.39 0.26 -0.09 -0.42 16 1 -0.11 -0.03 0.13 0.32 -0.07 -0.40 -0.25 0.08 0.32 17 6 0.02 0.01 -0.06 0.00 -0.01 -0.03 0.00 -0.03 -0.03 18 1 0.29 0.07 -0.35 0.19 0.11 -0.29 0.24 0.15 -0.38 19 1 -0.10 -0.02 0.13 -0.18 -0.05 0.38 -0.24 -0.08 0.52 19 20 21 A A A Frequencies -- 813.3545 822.4534 854.3012 Red. masses -- 1.2803 5.3606 2.9092 Frc consts -- 0.4990 2.1364 1.2510 IR Inten -- 51.4437 4.7119 31.8743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.22 -0.22 -0.13 0.04 0.03 0.02 2 6 -0.03 0.01 0.05 -0.09 0.19 -0.06 0.05 0.13 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 0.00 0.10 -0.10 0.05 6 6 -0.01 -0.01 0.07 0.29 -0.09 0.13 0.05 -0.01 0.02 7 1 0.21 0.00 -0.48 -0.33 -0.11 -0.01 0.11 -0.05 0.04 8 1 0.11 0.01 -0.22 0.01 0.21 0.10 0.16 0.15 0.03 9 1 0.14 0.01 -0.28 -0.13 0.17 0.00 0.16 -0.08 0.14 10 1 0.30 0.00 -0.53 0.21 0.02 0.30 0.07 0.10 0.06 11 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.04 0.14 -0.02 12 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.09 -0.04 0.02 14 6 -0.02 0.01 0.01 -0.11 -0.09 -0.07 -0.07 -0.11 0.00 15 1 0.12 -0.01 -0.11 -0.08 -0.06 0.08 -0.50 -0.12 0.05 16 1 -0.17 -0.01 0.19 -0.09 -0.25 -0.13 -0.14 0.15 0.12 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.10 0.09 -0.04 18 1 -0.14 -0.06 0.21 0.33 -0.18 0.01 -0.10 -0.19 0.16 19 1 0.09 0.01 -0.11 -0.02 -0.06 0.04 -0.55 -0.03 0.06 22 23 24 A A A Frequencies -- 890.2071 897.2564 945.0558 Red. masses -- 4.9194 1.5401 1.5423 Frc consts -- 2.2969 0.7305 0.8116 IR Inten -- 71.1301 8.6046 6.4381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 0.03 0.00 -0.06 0.04 0.02 -0.01 2 6 -0.06 -0.14 0.00 0.05 -0.03 -0.11 0.03 0.10 0.03 3 6 0.02 -0.07 0.03 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.03 0.08 0.05 0.03 0.00 -0.06 -0.01 0.00 -0.01 5 6 -0.08 0.11 -0.07 -0.04 -0.01 0.08 0.02 -0.04 0.05 6 6 -0.02 0.00 -0.06 -0.04 0.00 0.07 0.04 -0.02 0.00 7 1 -0.13 0.07 -0.02 -0.19 0.02 0.32 0.02 -0.06 0.18 8 1 -0.05 -0.15 -0.25 -0.31 -0.03 0.54 0.08 0.09 -0.02 9 1 -0.24 0.08 0.01 0.23 -0.01 -0.41 0.10 -0.04 -0.12 10 1 -0.20 -0.11 0.21 0.17 0.02 -0.34 0.01 0.02 0.11 11 8 -0.11 0.30 -0.02 -0.01 0.03 0.00 -0.01 0.02 0.00 12 16 -0.01 -0.10 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 8 0.19 -0.10 0.06 0.02 -0.01 0.01 0.01 0.00 0.00 14 6 0.07 0.13 0.02 0.00 0.02 0.00 -0.06 0.04 -0.06 15 1 -0.01 0.21 0.34 0.04 0.04 0.08 0.24 0.11 0.19 16 1 -0.08 0.08 0.19 -0.08 -0.05 0.07 -0.18 -0.37 0.02 17 6 0.12 -0.09 0.05 0.01 0.02 0.00 -0.05 -0.11 -0.06 18 1 -0.10 -0.11 0.28 0.15 -0.06 -0.07 -0.45 0.42 -0.06 19 1 0.07 -0.10 0.37 -0.09 -0.01 -0.02 0.41 0.04 0.20 25 26 27 A A A Frequencies -- 955.6220 962.3599 985.3239 Red. masses -- 1.5448 1.5123 1.6797 Frc consts -- 0.8312 0.8252 0.9608 IR Inten -- 3.0126 1.2321 3.4681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.01 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.11 7 1 0.09 -0.11 -0.01 0.16 0.04 -0.34 -0.31 0.02 0.57 8 1 -0.03 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 1 -0.21 0.06 0.16 -0.24 -0.03 0.55 -0.14 0.00 0.28 10 1 0.10 -0.15 -0.28 0.18 0.07 -0.28 0.23 0.02 -0.43 11 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 15 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.02 16 1 0.22 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 6 -0.03 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.25 0.28 -0.08 0.07 -0.01 -0.05 -0.01 -0.06 0.07 19 1 0.30 0.03 0.13 -0.03 0.00 -0.01 -0.06 -0.01 0.03 28 29 30 A A A Frequencies -- 1035.7078 1062.0659 1106.5738 Red. masses -- 1.3690 1.2824 1.7928 Frc consts -- 0.8652 0.8523 1.2935 IR Inten -- 123.0257 19.4607 3.9166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.05 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 0.00 0.02 -0.04 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 -0.07 -0.02 0.07 -0.01 0.00 -0.01 -0.53 -0.06 -0.28 9 1 -0.03 0.01 0.00 0.03 -0.01 -0.02 -0.49 -0.17 -0.27 10 1 -0.01 -0.02 0.00 0.01 0.04 0.02 0.03 -0.34 0.02 11 8 0.03 -0.05 -0.01 -0.03 0.03 0.02 0.00 0.00 0.00 12 16 0.02 0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 13 8 -0.06 0.03 -0.02 0.05 -0.02 0.01 -0.01 0.00 0.00 14 6 0.01 0.02 0.00 -0.08 0.01 0.09 0.01 -0.01 0.01 15 1 -0.03 0.03 0.07 0.38 -0.10 -0.48 -0.05 -0.02 -0.02 16 1 -0.04 0.01 0.05 0.45 -0.16 -0.57 0.02 0.05 0.01 17 6 0.08 0.01 -0.09 0.01 0.01 -0.02 0.00 0.02 0.01 18 1 -0.43 -0.20 0.56 -0.08 -0.05 0.11 0.06 -0.03 -0.02 19 1 -0.32 -0.09 0.54 -0.08 -0.01 0.08 -0.05 0.00 -0.04 31 32 33 A A A Frequencies -- 1167.1288 1180.7156 1194.5333 Red. masses -- 1.3626 11.6889 1.0586 Frc consts -- 1.0936 9.6010 0.8900 IR Inten -- 11.8504 269.1869 1.8782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 -0.01 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.03 -0.02 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.01 0.03 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.33 0.46 -0.17 0.12 -0.18 0.06 0.35 -0.49 0.18 8 1 0.29 0.02 0.15 -0.10 -0.01 -0.06 -0.24 -0.08 -0.13 9 1 -0.28 -0.12 -0.15 0.17 0.06 0.09 -0.27 -0.04 -0.14 10 1 0.14 0.53 0.07 -0.04 -0.16 -0.02 0.15 0.63 0.08 11 8 0.00 0.01 0.00 -0.11 0.30 0.02 0.00 0.00 0.00 12 16 0.01 -0.01 0.00 0.30 -0.25 0.07 0.00 0.00 0.00 13 8 -0.02 0.01 -0.01 -0.47 0.19 -0.15 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 0.05 0.07 0.01 0.00 0.00 15 1 -0.16 -0.07 -0.08 0.19 0.01 -0.17 -0.03 0.00 0.00 16 1 0.02 0.05 -0.01 0.23 -0.09 -0.27 0.00 0.04 0.01 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.04 0.05 -0.01 0.11 0.11 -0.19 0.03 -0.03 0.01 19 1 0.18 0.01 0.07 -0.03 0.00 -0.23 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.6473 1303.8764 1322.0434 Red. masses -- 1.3237 1.1486 1.2004 Frc consts -- 1.2612 1.1506 1.2361 IR Inten -- 1.0799 26.7933 23.7515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.01 0.02 0.01 2 6 -0.01 0.03 0.00 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.05 0.02 -0.05 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.05 -0.05 0.03 -0.13 0.15 -0.07 -0.07 0.13 -0.04 8 1 0.60 0.18 0.31 -0.06 -0.01 -0.03 0.08 0.05 0.04 9 1 -0.57 -0.10 -0.30 -0.11 0.00 -0.05 0.21 0.04 0.11 10 1 -0.03 -0.08 -0.02 0.03 0.16 0.02 0.08 0.22 0.04 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 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 0.10 0.04 0.03 0.16 0.04 0.10 0.51 0.13 0.33 16 1 -0.01 -0.08 -0.01 0.02 0.10 0.01 0.13 0.60 0.00 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 18 1 0.10 -0.13 0.01 -0.32 0.51 -0.10 0.11 -0.18 0.02 19 1 -0.06 0.01 -0.01 -0.57 -0.15 -0.36 0.11 0.04 0.08 37 38 39 A A A Frequencies -- 1360.0425 1382.4596 1448.7049 Red. masses -- 1.9092 1.9563 6.5287 Frc consts -- 2.0807 2.2029 8.0730 IR Inten -- 7.2393 14.0195 13.8242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.01 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.12 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.24 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.07 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.06 -0.18 0.03 7 1 0.27 -0.37 0.14 0.14 -0.10 0.07 0.28 -0.25 0.14 8 1 0.20 0.00 0.10 0.45 0.13 0.23 0.07 -0.02 0.04 9 1 -0.14 -0.09 -0.07 0.48 0.09 0.25 0.02 0.05 0.02 10 1 -0.09 -0.42 -0.05 0.09 0.14 0.05 0.16 0.39 0.09 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 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 -0.04 -0.08 -0.02 0.06 0.05 0.03 -0.05 0.01 -0.02 15 1 0.27 0.02 0.20 -0.28 -0.03 -0.17 0.22 0.02 0.09 16 1 0.06 0.45 -0.02 0.01 -0.19 0.02 -0.03 -0.12 -0.02 17 6 0.05 -0.04 0.02 0.08 -0.02 0.04 -0.06 -0.01 -0.03 18 1 -0.13 0.23 -0.02 -0.04 0.18 -0.03 -0.05 0.04 0.00 19 1 -0.12 -0.07 -0.09 -0.24 -0.10 -0.16 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1571.9434 1651.1195 1659.3771 Red. masses -- 8.3695 9.6446 9.8367 Frc consts -- 12.1850 15.4914 15.9584 IR Inten -- 133.9337 87.4331 34.1077 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 0.04 -0.06 0.02 0.34 -0.24 0.17 2 6 -0.16 0.03 -0.08 -0.11 0.01 -0.05 -0.30 0.14 -0.15 3 6 0.28 -0.25 0.12 0.39 -0.11 0.17 -0.31 0.09 -0.13 4 6 0.27 0.40 0.11 -0.36 -0.24 -0.15 0.02 -0.03 0.01 5 6 -0.15 -0.08 -0.07 -0.11 -0.15 -0.06 -0.23 -0.23 -0.12 6 6 0.06 0.07 0.03 0.15 0.21 0.08 0.17 0.32 0.09 7 1 0.08 -0.01 0.04 0.09 -0.10 0.04 0.17 0.05 0.09 8 1 0.20 0.10 0.09 0.09 0.06 0.04 -0.11 0.15 -0.05 9 1 0.22 0.01 0.10 -0.06 -0.12 -0.02 0.01 -0.16 0.01 10 1 0.07 0.09 0.03 0.10 -0.06 0.06 0.15 0.11 0.08 11 8 -0.05 0.06 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.17 -0.26 -0.12 0.26 0.25 0.11 0.02 0.02 0.01 15 1 -0.07 -0.18 0.03 -0.08 0.16 -0.08 0.02 0.01 0.00 16 1 -0.24 0.07 0.04 0.18 -0.07 0.09 0.02 0.00 0.01 17 6 -0.18 0.13 -0.13 -0.28 0.11 -0.13 0.26 -0.09 0.12 18 1 -0.13 -0.17 0.12 -0.13 -0.13 -0.04 0.13 0.10 0.05 19 1 -0.13 0.09 0.04 0.00 0.16 0.04 0.00 -0.14 -0.04 43 44 45 A A A Frequencies -- 1734.2126 2707.6234 2712.7061 Red. masses -- 9.6186 1.0963 1.0941 Frc consts -- 17.0438 4.7354 4.7438 IR Inten -- 49.6430 37.0895 58.7997 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.24 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.27 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.01 0.00 10 1 -0.08 0.25 -0.04 -0.01 0.00 0.00 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 0.02 0.01 0.05 -0.05 0.05 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 -0.02 0.60 -0.13 0.00 0.03 -0.01 16 1 0.01 0.01 -0.01 -0.59 0.09 -0.51 -0.02 0.00 -0.02 17 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.03 0.07 0.04 18 1 -0.02 0.01 0.01 0.02 0.02 0.02 -0.50 -0.39 -0.52 19 1 0.00 0.02 0.00 -0.01 0.03 0.00 0.16 -0.53 0.02 46 47 48 A A A Frequencies -- 2744.2182 2747.1581 2756.8486 Red. masses -- 1.0704 1.0698 1.0721 Frc consts -- 4.7493 4.7567 4.8007 IR Inten -- 62.5750 48.0443 72.7253 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.35 -0.32 -0.18 0.46 0.42 0.24 0.25 0.23 0.13 8 1 -0.07 0.35 -0.03 0.07 -0.36 0.04 -0.15 0.76 -0.08 9 1 -0.11 0.68 -0.06 -0.10 0.62 -0.06 -0.02 0.11 -0.01 10 1 0.31 -0.10 0.16 0.06 -0.02 0.03 -0.40 0.13 -0.21 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 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.09 0.02 16 1 -0.03 0.01 -0.03 -0.04 0.01 -0.04 -0.06 0.01 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.05 0.06 19 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.09 0.00 49 50 51 A A A Frequencies -- 2760.6778 2765.9971 2777.9396 Red. masses -- 1.0557 1.0757 1.0543 Frc consts -- 4.7407 4.8489 4.7938 IR Inten -- 219.2156 196.1852 124.3129 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 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 0.00 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 -0.13 -0.12 -0.07 0.23 0.21 0.12 -0.07 -0.07 -0.04 8 1 0.04 -0.18 0.02 -0.05 0.26 -0.03 0.03 -0.15 0.01 9 1 0.00 0.02 0.00 0.05 -0.30 0.03 -0.01 0.06 -0.01 10 1 -0.15 0.05 -0.08 0.66 -0.21 0.34 -0.08 0.03 -0.04 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 0.03 0.05 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 15 1 0.06 -0.71 0.19 0.02 -0.20 0.05 -0.01 0.14 -0.04 16 1 -0.43 0.11 -0.38 -0.11 0.03 -0.10 0.08 -0.02 0.07 17 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 0.03 0.03 0.03 0.08 0.07 0.09 0.31 0.29 0.33 19 1 0.02 -0.09 0.00 0.04 -0.18 0.00 0.19 -0.77 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 900.607502613.631133046.27076 X 0.99981 0.00221 0.01946 Y -0.00230 0.99999 0.00455 Z -0.01945 -0.00460 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09617 0.03314 0.02843 Rotational constants (GHZ): 2.00392 0.69051 0.59244 1 imaginary frequencies ignored. Zero-point vibrational energy 346238.5 (Joules/Mol) 82.75299 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.00 136.80 154.65 221.43 308.06 (Kelvin) 344.66 415.73 430.48 501.71 603.94 628.94 644.79 704.32 803.29 1020.80 1032.63 1066.85 1170.23 1183.33 1229.15 1280.81 1290.95 1359.72 1374.93 1384.62 1417.66 1490.15 1528.07 1592.11 1679.24 1698.78 1718.66 1829.61 1875.98 1902.12 1956.80 1989.05 2084.36 2261.67 2375.59 2387.47 2495.14 3895.66 3902.97 3948.31 3952.54 3966.49 3971.99 3979.65 3996.83 Zero-point correction= 0.131875 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095740 Sum of electronic and zero-point Energies= 0.128264 Sum of electronic and thermal Energies= 0.138515 Sum of electronic and thermal Enthalpies= 0.139459 Sum of electronic and thermal Free Energies= 0.092129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.250 99.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.351 Vibrational 87.408 32.289 27.998 Vibration 1 0.598 1.970 4.248 Vibration 2 0.603 1.953 3.553 Vibration 3 0.606 1.943 3.314 Vibration 4 0.619 1.898 2.623 Vibration 5 0.644 1.819 2.008 Vibration 6 0.657 1.780 1.806 Vibration 7 0.686 1.694 1.480 Vibration 8 0.692 1.675 1.421 Vibration 9 0.726 1.578 1.172 Vibration 10 0.782 1.427 0.893 Vibration 11 0.797 1.389 0.836 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.273 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.917484D-44 -44.037402 -101.399864 Total V=0 0.417726D+17 16.620891 38.271017 Vib (Bot) 0.111806D-57 -57.951536 -133.438344 Vib (Bot) 1 0.309244D+01 0.490302 1.128962 Vib (Bot) 2 0.216045D+01 0.334544 0.770316 Vib (Bot) 3 0.190643D+01 0.280220 0.645231 Vib (Bot) 4 0.131603D+01 0.119265 0.274617 Vib (Bot) 5 0.926072D+00 -0.033355 -0.076803 Vib (Bot) 6 0.818693D+00 -0.086879 -0.200047 Vib (Bot) 7 0.662214D+00 -0.179002 -0.412167 Vib (Bot) 8 0.635902D+00 -0.196610 -0.452711 Vib (Bot) 9 0.529544D+00 -0.276098 -0.635740 Vib (Bot) 10 0.418390D+00 -0.378419 -0.871341 Vib (Bot) 11 0.396361D+00 -0.401909 -0.925430 Vib (Bot) 12 0.383224D+00 -0.416547 -0.959135 Vib (Bot) 13 0.338848D+00 -0.469995 -1.082203 Vib (Bot) 14 0.278833D+00 -0.554656 -1.277143 Vib (V=0) 0.509046D+03 2.706757 6.232538 Vib (V=0) 1 0.363260D+01 0.560218 1.289950 Vib (V=0) 2 0.271755D+01 0.434178 0.999732 Vib (V=0) 3 0.247090D+01 0.392856 0.904584 Vib (V=0) 4 0.190781D+01 0.280535 0.645955 Vib (V=0) 5 0.155243D+01 0.191012 0.439822 Vib (V=0) 6 0.145930D+01 0.164145 0.377957 Vib (V=0) 7 0.132978D+01 0.123778 0.285010 Vib (V=0) 8 0.130893D+01 0.116917 0.269212 Vib (V=0) 9 0.122830D+01 0.089303 0.205629 Vib (V=0) 10 0.115196D+01 0.061437 0.141464 Vib (V=0) 11 0.113805D+01 0.056160 0.129312 Vib (V=0) 12 0.112997D+01 0.053066 0.122190 Vib (V=0) 13 0.110400D+01 0.042970 0.098942 Vib (V=0) 14 0.107249D+01 0.030394 0.069985 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.958563D+06 5.981621 13.773190 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015980 -0.000021502 -0.000014250 2 6 0.000020101 0.000009061 0.000009430 3 6 0.000007107 -0.000025760 -0.000004970 4 6 0.000035120 0.000039105 0.000014777 5 6 0.000009501 -0.000039943 0.000007151 6 6 -0.000007916 0.000024330 -0.000000635 7 1 0.000001753 0.000004240 0.000008199 8 1 -0.000002270 0.000005581 -0.000001925 9 1 -0.000003147 0.000005786 -0.000001753 10 1 0.000006193 -0.000004303 -0.000003841 11 8 -0.000525791 -0.000234461 0.000744644 12 16 0.000974621 -0.000831582 -0.001561387 13 8 0.000026320 0.000015226 0.000007519 14 6 0.000506692 0.000248622 -0.000746282 15 1 -0.000007217 -0.000008535 0.000000339 16 1 -0.000019686 0.000004157 0.000000008 17 6 -0.000984382 0.000798760 0.001560583 18 1 -0.000011455 -0.000000316 -0.000008165 19 1 -0.000009563 0.000011534 -0.000009441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561387 RMS 0.000416609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001906073 RMS 0.000230322 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 --- 0.00544 0.00712 0.00869 0.01097 0.01714 Eigenvalues --- 0.01916 0.02182 0.02290 0.02399 0.02689 Eigenvalues --- 0.03012 0.03075 0.03855 0.04058 0.04752 Eigenvalues --- 0.06365 0.06952 0.08212 0.08800 0.10302 Eigenvalues --- 0.10724 0.10944 0.11146 0.11211 0.12062 Eigenvalues --- 0.14217 0.14807 0.14997 0.16460 0.19878 Eigenvalues --- 0.24631 0.26225 0.26274 0.26481 0.26926 Eigenvalues --- 0.27469 0.27664 0.27866 0.28048 0.35771 Eigenvalues --- 0.40375 0.41277 0.45141 0.45281 0.51908 Eigenvalues --- 0.64040 0.66721 0.68460 0.719721000.00000 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 --- 1000.000001000.00000 Angle between quadratic step and forces= 68.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023753 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 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 2.55901 -0.00001 0.00000 -0.00004 -0.00004 2.55897 R2 2.73610 0.00002 0.00000 0.00004 0.00004 2.73613 R3 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R4 2.76214 0.00000 0.00000 0.00001 0.00001 2.76216 R5 2.05821 -0.00001 0.00000 -0.00001 -0.00001 2.05820 R6 2.75701 0.00000 0.00000 0.00010 0.00010 2.75711 R7 2.58961 0.00003 0.00000 0.00000 0.00000 2.58961 R8 2.75509 -0.00001 0.00000 -0.00003 -0.00003 2.75506 R9 2.59318 0.00000 0.00000 0.00003 0.00003 2.59322 R10 2.55948 -0.00001 0.00000 -0.00003 -0.00003 2.55944 R11 2.06089 0.00001 0.00000 0.00004 0.00004 2.06092 R12 2.05513 0.00000 0.00000 0.00001 0.00001 2.05514 R13 2.74769 -0.00001 0.00000 -0.00004 -0.00004 2.74765 R14 3.85695 0.00084 0.00000 0.00000 0.00000 3.85695 R15 2.69550 -0.00003 0.00000 -0.00007 -0.00007 2.69543 R16 4.52155 -0.00191 0.00000 0.00000 0.00000 4.52155 R17 2.04857 -0.00001 0.00000 -0.00003 -0.00003 2.04854 R18 2.04889 0.00001 0.00000 0.00005 0.00005 2.04894 R19 2.04791 0.00001 0.00000 0.00006 0.00006 2.04798 R20 2.04413 -0.00001 0.00000 -0.00005 -0.00005 2.04408 A1 2.10878 0.00000 0.00000 -0.00002 -0.00002 2.10876 A2 2.12107 0.00000 0.00000 0.00007 0.00007 2.12114 A3 2.05334 -0.00001 0.00000 -0.00005 -0.00005 2.05328 A4 2.12251 -0.00001 0.00000 0.00004 0.00004 2.12255 A5 2.11873 0.00001 0.00000 0.00002 0.00002 2.11875 A6 2.04177 0.00000 0.00000 -0.00006 -0.00006 2.04171 A7 2.05030 0.00000 0.00000 -0.00001 -0.00001 2.05029 A8 2.10285 0.00004 0.00000 -0.00002 -0.00002 2.10284 A9 2.12363 -0.00005 0.00000 0.00003 0.00003 2.12366 A10 2.06313 0.00000 0.00000 -0.00007 -0.00007 2.06307 A11 2.10882 -0.00012 0.00000 -0.00001 -0.00001 2.10880 A12 2.10304 0.00011 0.00000 0.00010 0.00010 2.10314 A13 2.12380 0.00000 0.00000 0.00009 0.00009 2.12389 A14 2.04245 0.00000 0.00000 -0.00008 -0.00008 2.04237 A15 2.11688 0.00001 0.00000 0.00000 0.00000 2.11687 A16 2.09740 0.00000 0.00000 -0.00003 -0.00003 2.09737 A17 2.05864 -0.00001 0.00000 -0.00004 -0.00004 2.05860 A18 2.12714 0.00001 0.00000 0.00007 0.00007 2.12722 A19 2.13903 -0.00031 0.00000 -0.00013 -0.00013 2.13890 A20 2.25404 0.00000 0.00000 0.00003 0.00003 2.25407 A21 1.68433 -0.00021 0.00000 0.00013 0.00013 1.68446 A22 2.12970 0.00002 0.00000 0.00002 0.00002 2.12972 A23 2.16143 0.00000 0.00000 0.00011 0.00011 2.16154 A24 1.71338 0.00017 0.00000 -0.00005 -0.00005 1.71333 A25 1.45705 -0.00001 0.00000 -0.00022 -0.00022 1.45683 A26 1.97945 -0.00001 0.00000 -0.00010 -0.00010 1.97935 A27 2.15137 0.00000 0.00000 -0.00002 -0.00002 2.15135 A28 2.12894 0.00001 0.00000 0.00015 0.00015 2.12909 A29 1.95016 -0.00001 0.00000 -0.00015 -0.00015 1.95000 D1 0.01996 0.00001 0.00000 -0.00002 -0.00002 0.01994 D2 3.14099 0.00002 0.00000 -0.00003 -0.00003 3.14096 D3 -3.12228 0.00000 0.00000 -0.00017 -0.00017 -3.12245 D4 -0.00125 0.00001 0.00000 -0.00018 -0.00018 -0.00143 D5 -0.00528 -0.00001 0.00000 0.00023 0.00023 -0.00505 D6 3.13467 -0.00001 0.00000 0.00030 0.00030 3.13497 D7 3.13693 0.00001 0.00000 0.00038 0.00038 3.13732 D8 -0.00630 0.00001 0.00000 0.00045 0.00045 -0.00585 D9 -0.00856 0.00001 0.00000 -0.00025 -0.00025 -0.00881 D10 -3.03079 0.00004 0.00000 -0.00021 -0.00021 -3.03100 D11 -3.13046 0.00000 0.00000 -0.00024 -0.00024 -3.13070 D12 0.13050 0.00003 0.00000 -0.00020 -0.00020 0.13030 D13 -0.01626 -0.00003 0.00000 0.00031 0.00031 -0.01595 D14 -3.02132 -0.00001 0.00000 0.00015 0.00015 -3.02117 D15 3.00446 -0.00006 0.00000 0.00026 0.00026 3.00472 D16 -0.00060 -0.00004 0.00000 0.00011 0.00011 -0.00050 D17 -2.79008 -0.00002 0.00000 0.00001 0.00001 -2.79007 D18 -0.02020 -0.00002 0.00000 -0.00010 -0.00010 -0.02030 D19 0.47598 0.00002 0.00000 0.00005 0.00005 0.47603 D20 -3.03733 0.00002 0.00000 -0.00005 -0.00005 -3.03738 D21 0.03122 0.00003 0.00000 -0.00011 -0.00011 0.03111 D22 -3.12207 0.00002 0.00000 -0.00018 -0.00018 -3.12225 D23 3.03675 -0.00001 0.00000 0.00004 0.00004 3.03679 D24 -0.11654 -0.00002 0.00000 -0.00003 -0.00003 -0.11657 D25 1.09473 -0.00016 0.00000 -0.00008 -0.00008 1.09466 D26 2.90790 -0.00009 0.00000 -0.00005 -0.00005 2.90786 D27 -0.41494 -0.00001 0.00000 0.00009 0.00009 -0.41485 D28 -1.90721 -0.00014 0.00000 -0.00023 -0.00023 -1.90743 D29 -0.09404 -0.00006 0.00000 -0.00019 -0.00019 -0.09423 D30 2.86630 0.00002 0.00000 -0.00006 -0.00006 2.86625 D31 -0.02077 -0.00001 0.00000 -0.00017 -0.00017 -0.02094 D32 3.12252 -0.00001 0.00000 -0.00023 -0.00023 3.12229 D33 3.13301 0.00000 0.00000 -0.00009 -0.00009 3.13292 D34 -0.00688 0.00000 0.00000 -0.00016 -0.00016 -0.00703 D35 -1.81043 -0.00001 0.00000 -0.00020 -0.00020 -1.81062 D36 -0.99014 0.00000 0.00000 -0.00003 -0.00003 -0.99017 D37 3.13324 -0.00001 0.00000 -0.00007 -0.00007 3.13317 D38 1.16435 0.00001 0.00000 0.00006 0.00006 1.16441 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.346293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4479 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4617 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4589 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3704 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4579 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3723 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3544 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0875 -DE/DX = 0.0 ! ! R13 R(11,12) 1.454 -DE/DX = 0.0 ! ! R14 R(11,14) 2.041 -DE/DX = 0.0008 ! ! R15 R(12,13) 1.4264 -DE/DX = 0.0 ! ! R16 R(12,17) 2.3927 -DE/DX = -0.0019 ! ! R17 R(14,15) 1.0841 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0842 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5283 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6476 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6108 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3943 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.985 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4735 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4846 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6749 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.2087 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.8263 -DE/DX = -0.0001 ! ! A12 A(5,4,14) 120.4956 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6848 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0237 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.2881 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1723 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9513 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8763 -DE/DX = 0.0 ! ! A19 A(12,11,14) 122.5575 -DE/DX = -0.0003 ! ! A20 A(11,12,13) 129.1469 -DE/DX = 0.0 ! ! A21 A(4,14,11) 96.505 -DE/DX = -0.0002 ! ! A22 A(4,14,15) 122.0229 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.8408 -DE/DX = 0.0 ! ! A24 A(11,14,15) 98.1697 -DE/DX = 0.0002 ! ! A25 A(11,14,16) 83.4829 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.414 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.2642 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.9791 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.7358 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1437 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9656 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8936 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0717 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3028 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6034 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7331 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3607 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4905 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.6514 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.362 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.477 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.9315 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1088 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1428 -DE/DX = -0.0001 ! ! D16 D(17,3,4,14) -0.0345 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -159.8597 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.1575 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 27.2716 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.0262 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.7888 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.8813 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 173.993 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.6771 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 62.7236 -DE/DX = -0.0002 ! ! D26 D(3,4,14,15) 166.6107 -DE/DX = -0.0001 ! ! D27 D(3,4,14,16) -23.7743 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -109.275 -DE/DX = -0.0001 ! ! D29 D(5,4,14,15) -5.3879 -DE/DX = -0.0001 ! ! D30 D(5,4,14,16) 164.2271 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1902 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9074 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.5083 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.394 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -103.7299 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -56.7311 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) 179.5213 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 15:39:04 2017.