Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7300. 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 30-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6e xtendo.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 S -3.15648 -2.25738 -1.13751 O -3.37771 -3.60841 -1.45042 O -3.55652 -0.98563 -1.57881 C -4.98633 0.08365 -0.07607 C -3.83978 0.71871 -0.38579 C -2.52309 0.21146 0.03846 C -2.50651 -1.02422 0.86642 C -3.804 -1.66495 1.14394 C -4.96737 -1.14747 0.70509 H -1.40314 1.75481 -0.92579 H -5.95773 0.45952 -0.39289 H -3.83863 1.63933 -0.96938 C -1.40269 0.85716 -0.32621 C -1.37415 -1.55478 1.35766 H -3.77443 -2.58421 1.72897 H -5.92491 -1.62156 0.91398 H -1.35003 -2.45054 1.95926 H -0.40935 0.53485 -0.05126 H -0.39423 -1.13093 1.19425 Add virtual bond connecting atoms C5 and O3 Dist= 3.97D+00. The following ModRedundant input section has been read: B 3 5 F B 1 8 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 estimate D2E/DX2 ! ! R2 R(1,3) 1.4043 estimate D2E/DX2 ! ! R3 R(1,8) 2.4444 Frozen ! ! R4 R(3,5) 2.0996 Frozen ! ! R5 R(4,5) 1.3468 estimate D2E/DX2 ! ! R6 R(4,9) 1.4582 estimate D2E/DX2 ! ! R7 R(4,11) 1.0887 estimate D2E/DX2 ! ! R8 R(5,6) 1.4734 estimate D2E/DX2 ! ! R9 R(5,12) 1.09 estimate D2E/DX2 ! ! R10 R(6,7) 1.4875 estimate D2E/DX2 ! ! R11 R(6,13) 1.3436 estimate D2E/DX2 ! ! R12 R(7,8) 1.4734 estimate D2E/DX2 ! ! R13 R(7,14) 1.3435 estimate D2E/DX2 ! ! R14 R(8,9) 1.3468 estimate D2E/DX2 ! ! R15 R(8,15) 1.09 estimate D2E/DX2 ! ! R16 R(9,16) 1.0887 estimate D2E/DX2 ! ! R17 R(10,13) 1.0795 estimate D2E/DX2 ! ! R18 R(13,18) 1.0799 estimate D2E/DX2 ! ! R19 R(14,17) 1.0793 estimate D2E/DX2 ! ! R20 R(14,19) 1.0801 estimate D2E/DX2 ! ! A1 A(2,1,3) 139.142 estimate D2E/DX2 ! ! A2 A(1,3,5) 126.5115 estimate D2E/DX2 ! ! A3 A(5,4,9) 120.68 estimate D2E/DX2 ! ! A4 A(5,4,11) 121.9978 estimate D2E/DX2 ! ! A5 A(9,4,11) 117.3222 estimate D2E/DX2 ! ! A6 A(3,5,4) 82.1113 estimate D2E/DX2 ! ! A7 A(3,5,6) 76.3254 estimate D2E/DX2 ! ! A8 A(3,5,12) 112.4098 estimate D2E/DX2 ! ! A9 A(4,5,6) 122.1559 estimate D2E/DX2 ! ! A10 A(4,5,12) 121.4852 estimate D2E/DX2 ! ! A11 A(6,5,12) 116.3588 estimate D2E/DX2 ! ! A12 A(5,6,7) 117.1428 estimate D2E/DX2 ! ! A13 A(5,6,13) 120.1051 estimate D2E/DX2 ! ! A14 A(7,6,13) 122.7518 estimate D2E/DX2 ! ! A15 A(6,7,8) 117.1459 estimate D2E/DX2 ! ! A16 A(6,7,14) 122.7486 estimate D2E/DX2 ! ! A17 A(8,7,14) 120.1052 estimate D2E/DX2 ! ! A18 A(7,8,9) 122.1543 estimate D2E/DX2 ! ! A19 A(7,8,15) 116.3548 estimate D2E/DX2 ! ! A20 A(9,8,15) 121.4908 estimate D2E/DX2 ! ! A21 A(4,9,8) 120.6779 estimate D2E/DX2 ! ! A22 A(4,9,16) 117.3227 estimate D2E/DX2 ! ! A23 A(8,9,16) 121.9994 estimate D2E/DX2 ! ! A24 A(6,13,10) 123.3699 estimate D2E/DX2 ! ! A25 A(6,13,18) 123.6764 estimate D2E/DX2 ! ! A26 A(10,13,18) 112.9537 estimate D2E/DX2 ! ! A27 A(7,14,17) 123.3935 estimate D2E/DX2 ! ! A28 A(7,14,19) 123.6682 estimate D2E/DX2 ! ! A29 A(17,14,19) 112.9382 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 146.0748 estimate D2E/DX2 ! ! D2 D(1,3,5,4) -77.2934 estimate D2E/DX2 ! ! D3 D(1,3,5,6) 48.6295 estimate D2E/DX2 ! ! D4 D(1,3,5,12) 161.8293 estimate D2E/DX2 ! ! D5 D(9,4,5,3) 68.4673 estimate D2E/DX2 ! ! D6 D(9,4,5,6) 0.1223 estimate D2E/DX2 ! ! D7 D(9,4,5,12) 179.9645 estimate D2E/DX2 ! ! D8 D(11,4,5,3) -111.5092 estimate D2E/DX2 ! ! D9 D(11,4,5,6) -179.8543 estimate D2E/DX2 ! ! D10 D(11,4,5,12) -0.0121 estimate D2E/DX2 ! ! D11 D(5,4,9,8) 0.7224 estimate D2E/DX2 ! ! D12 D(5,4,9,16) -179.2946 estimate D2E/DX2 ! ! D13 D(11,4,9,8) -179.3 estimate D2E/DX2 ! ! D14 D(11,4,9,16) 0.683 estimate D2E/DX2 ! ! D15 D(3,5,6,7) -73.076 estimate D2E/DX2 ! ! D16 D(3,5,6,13) 106.7295 estimate D2E/DX2 ! ! D17 D(4,5,6,7) -1.727 estimate D2E/DX2 ! ! D18 D(4,5,6,13) 178.0785 estimate D2E/DX2 ! ! D19 D(12,5,6,7) 178.4233 estimate D2E/DX2 ! ! D20 D(12,5,6,13) -1.7712 estimate D2E/DX2 ! ! D21 D(5,6,7,8) 2.4545 estimate D2E/DX2 ! ! D22 D(5,6,7,14) -177.3366 estimate D2E/DX2 ! ! D23 D(13,6,7,8) -177.3454 estimate D2E/DX2 ! ! D24 D(13,6,7,14) 2.8635 estimate D2E/DX2 ! ! D25 D(5,6,13,10) 0.2683 estimate D2E/DX2 ! ! D26 D(5,6,13,18) -179.7649 estimate D2E/DX2 ! ! D27 D(7,6,13,10) -179.9375 estimate D2E/DX2 ! ! D28 D(7,6,13,18) 0.0293 estimate D2E/DX2 ! ! D29 D(6,7,8,9) -1.7583 estimate D2E/DX2 ! ! D30 D(6,7,8,15) 178.4023 estimate D2E/DX2 ! ! D31 D(14,7,8,9) 178.0386 estimate D2E/DX2 ! ! D32 D(14,7,8,15) -1.8007 estimate D2E/DX2 ! ! D33 D(6,7,14,17) -179.997 estimate D2E/DX2 ! ! D34 D(6,7,14,19) 0.0888 estimate D2E/DX2 ! ! D35 D(8,7,14,17) 0.2178 estimate D2E/DX2 ! ! D36 D(8,7,14,19) -179.6964 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.1547 estimate D2E/DX2 ! ! D38 D(7,8,9,16) -179.8275 estimate D2E/DX2 ! ! D39 D(15,8,9,4) 179.9859 estimate D2E/DX2 ! ! D40 D(15,8,9,16) 0.0037 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.156483 -2.257379 -1.137514 2 8 0 -3.377707 -3.608406 -1.450420 3 8 0 -3.556522 -0.985630 -1.578814 4 6 0 -4.986334 0.083652 -0.076075 5 6 0 -3.839777 0.718713 -0.385785 6 6 0 -2.523087 0.211463 0.038464 7 6 0 -2.506509 -1.024220 0.866418 8 6 0 -3.803998 -1.664953 1.143944 9 6 0 -4.967368 -1.147469 0.705095 10 1 0 -1.403144 1.754810 -0.925786 11 1 0 -5.957731 0.459525 -0.392888 12 1 0 -3.838634 1.639332 -0.969383 13 6 0 -1.402694 0.857161 -0.326209 14 6 0 -1.374148 -1.554779 1.357660 15 1 0 -3.774428 -2.584209 1.728974 16 1 0 -5.924912 -1.621555 0.913977 17 1 0 -1.350028 -2.450540 1.959256 18 1 0 -0.409353 0.534848 -0.051262 19 1 0 -0.394229 -1.130934 1.194255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404323 0.000000 3 O 1.404323 2.631998 0.000000 4 C 3.155224 4.255326 2.333656 0.000000 5 C 3.144696 4.480057 2.099604 1.346780 0.000000 6 C 2.807008 4.187905 2.261992 2.469219 1.473419 7 C 2.441083 3.578371 2.661424 2.874927 2.526546 8 C 2.444442 3.269474 2.817115 2.438029 2.832528 9 C 2.811834 3.637234 2.689409 1.458165 2.438056 10 H 4.383684 5.739184 3.545913 4.044012 2.702274 11 H 3.972786 4.931831 3.043139 1.088697 2.133766 12 H 3.959540 5.289858 2.709505 2.129638 1.090012 13 C 3.665290 5.010570 3.099012 3.674692 2.441740 14 C 3.145832 4.014592 3.702644 4.217575 3.779907 15 H 2.950496 3.363765 3.680272 3.441569 3.922470 16 H 3.503868 4.003274 3.496810 2.183773 3.393232 17 H 3.590344 4.132557 4.419561 4.877235 4.662857 18 H 4.064873 5.285388 3.814439 4.599234 3.451598 19 H 3.786300 4.693966 4.208459 4.916949 4.217763 6 7 8 9 10 6 C 0.000000 7 C 1.487513 0.000000 8 C 2.526610 1.473444 0.000000 9 C 2.874997 2.469219 1.346777 0.000000 10 H 2.136814 3.486032 4.662903 4.877161 0.000000 11 H 3.470501 3.962106 3.393202 2.183761 4.765083 12 H 2.187517 3.498461 3.922455 3.441537 2.438616 13 C 1.343575 2.486034 3.780036 4.217705 1.079475 14 C 2.485950 1.343523 2.441718 3.674639 4.020988 15 H 3.498494 2.187507 1.090030 2.129708 5.612293 16 H 3.962183 3.470526 2.133786 1.088705 5.935568 17 H 3.485939 2.136851 2.702563 4.044263 5.100124 18 H 2.140211 2.769638 4.217969 4.917090 1.800201 19 H 2.769462 2.140232 3.451700 4.599256 3.720215 11 12 13 14 15 11 H 0.000000 12 H 2.492963 0.000000 13 C 4.572847 2.638042 0.000000 14 C 5.303873 4.657377 2.941714 0.000000 15 H 4.305046 5.012340 4.657460 2.637982 0.000000 16 H 2.457614 4.304996 5.304013 4.572829 2.493091 17 H 5.935653 5.612231 4.020822 1.079300 2.438978 18 H 5.559396 3.717903 1.079911 2.698598 4.921533 19 H 6.000094 4.921344 2.698395 1.080087 3.718021 16 17 18 19 16 H 0.000000 17 H 4.765436 0.000000 18 H 6.000263 3.720160 0.000000 19 H 5.559471 1.800039 2.079993 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 16 0 -1.301763 -0.298498 -0.625040 2 8 0 -2.684205 -0.538014 -0.564962 3 8 0 -0.405971 0.612385 -1.208111 4 6 0 0.569959 2.045347 0.353982 5 6 0 1.403330 1.286832 -0.383556 6 6 0 1.474603 -0.176801 -0.229728 7 6 0 0.609008 -0.792674 0.811493 8 6 0 -0.285333 0.107243 1.560718 9 6 0 -0.304709 1.437241 1.349676 10 1 0 2.926124 -0.461325 -1.771839 11 1 0 0.517726 3.126432 0.236552 12 1 0 2.062259 1.727477 -1.131735 13 6 0 2.293208 -0.897803 -1.014098 14 6 0 0.622659 -2.108430 1.082883 15 1 0 -0.933190 -0.361194 2.301673 16 1 0 -0.964629 2.100207 1.906687 17 1 0 -0.000694 -2.566181 1.835733 18 1 0 2.388125 -1.971827 -0.953511 19 1 0 1.257554 -2.818338 0.573446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3934322 1.0736529 0.9383640 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8352472312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236186135414E-01 A.U. after 20 cycles NFock= 19 Conv=0.27D-08 -V/T= 1.0007 ********************************************************************** 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 -- -1.18834 -1.13236 -1.08659 -1.01848 -0.99954 Alpha occ. eigenvalues -- -0.90753 -0.84321 -0.77383 -0.73877 -0.71910 Alpha occ. eigenvalues -- -0.63656 -0.61061 -0.59614 -0.58444 -0.55837 Alpha occ. eigenvalues -- -0.54350 -0.53046 -0.52517 -0.50943 -0.49033 Alpha occ. eigenvalues -- -0.47859 -0.45408 -0.44268 -0.43403 -0.42808 Alpha occ. eigenvalues -- -0.39306 -0.38207 -0.33747 -0.31899 Alpha virt. eigenvalues -- -0.03071 -0.00362 0.01105 0.03262 0.05027 Alpha virt. eigenvalues -- 0.08931 0.12170 0.13382 0.13649 0.14834 Alpha virt. eigenvalues -- 0.16299 0.18283 0.19212 0.19575 0.20600 Alpha virt. eigenvalues -- 0.21077 0.21390 0.21620 0.21952 0.22305 Alpha virt. eigenvalues -- 0.22387 0.22729 0.23744 0.31777 0.32301 Alpha virt. eigenvalues -- 0.32707 0.33840 0.36350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.859164 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.590875 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.587764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.210362 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.018076 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.940397 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.927039 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.255357 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.085545 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839616 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844567 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854766 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.376562 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.403565 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835774 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853687 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838069 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841632 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.837187 Mulliken charges: 1 1 S 1.140836 2 O -0.590875 3 O -0.587764 4 C -0.210362 5 C -0.018076 6 C 0.059603 7 C 0.072961 8 C -0.255357 9 C -0.085545 10 H 0.160384 11 H 0.155433 12 H 0.145234 13 C -0.376562 14 C -0.403565 15 H 0.164226 16 H 0.146313 17 H 0.161931 18 H 0.158368 19 H 0.162813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.140836 2 O -0.590875 3 O -0.587764 4 C -0.054929 5 C 0.127159 6 C 0.059603 7 C 0.072961 8 C -0.091131 9 C 0.060769 13 C -0.057809 14 C -0.078820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5324 Y= -0.0696 Z= 0.8082 Tot= 1.7339 N-N= 3.508352472312D+02 E-N=-6.296115304557D+02 KE=-3.468806944007D+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 16 0.007348811 -0.026048390 -0.011880646 2 8 -0.002826545 -0.007287524 -0.000902491 3 8 -0.000730196 -0.000391088 -0.044420545 4 6 -0.019354533 -0.002462597 0.016945846 5 6 0.001569478 0.012800396 0.002539922 6 6 0.011611494 0.013316548 0.011498033 7 6 0.008589524 0.004405261 0.015140956 8 6 0.003674659 -0.007780934 0.004784651 9 6 -0.012573495 0.012488451 0.000958606 10 1 -0.000001757 -0.000067638 -0.000241721 11 1 0.000339288 -0.000280385 -0.000205579 12 1 -0.000002048 0.000070836 -0.001638659 13 6 0.000925765 0.000893433 0.001832517 14 6 0.002406671 0.000395699 0.001821778 15 1 -0.000342673 -0.000053736 0.002798903 16 1 -0.000875379 -0.000122012 0.000506756 17 1 0.000280285 0.000143669 0.000518471 18 1 0.000026457 0.000078233 -0.000374989 19 1 -0.000065806 -0.000098223 0.000318190 ------------------------------------------------------------------- Cartesian Forces: Max 0.044420545 RMS 0.009324225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039636497 RMS 0.008531621 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.01056 0.01454 0.01616 0.01824 Eigenvalues --- 0.02080 0.02140 0.02410 0.02835 0.02835 Eigenvalues --- 0.02836 0.02836 0.03014 0.04230 0.05207 Eigenvalues --- 0.11449 0.15611 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17533 Eigenvalues --- 0.19980 0.22112 0.24257 0.25000 0.25000 Eigenvalues --- 0.25000 0.32784 0.33798 0.34809 0.34811 Eigenvalues --- 0.34963 0.34964 0.35053 0.35984 0.36005 Eigenvalues --- 0.36058 0.36079 0.36603 0.52837 0.54823 Eigenvalues --- 0.56411 0.56423 1.19607 1.196071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.77300938D-02 EMin= 3.04462076D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.20198947 RMS(Int)= 0.01917444 Iteration 2 RMS(Cart)= 0.03228070 RMS(Int)= 0.00341922 Iteration 3 RMS(Cart)= 0.00093673 RMS(Int)= 0.00335604 Iteration 4 RMS(Cart)= 0.00000945 RMS(Int)= 0.00335604 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00335604 Iteration 1 RMS(Cart)= 0.00158468 RMS(Int)= 0.00032349 Iteration 2 RMS(Cart)= 0.00016571 RMS(Int)= 0.00033829 Iteration 3 RMS(Cart)= 0.00001732 RMS(Int)= 0.00034146 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00034181 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00034184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.00766 0.00000 0.00626 0.00626 2.66005 R2 2.65379 0.02742 0.00000 0.02240 0.02282 2.67661 R3 4.61933 0.02721 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.03964 0.00000 0.00000 0.00000 3.96768 R5 2.54505 0.01540 0.00000 0.02801 0.02774 2.57279 R6 2.75553 -0.00353 0.00000 -0.00757 -0.00903 2.74651 R7 2.05734 -0.00034 0.00000 -0.00090 -0.00090 2.05644 R8 2.78436 0.01421 0.00000 0.03847 0.03811 2.82247 R9 2.05982 0.00094 0.00000 0.00249 0.00249 2.06232 R10 2.81099 0.00212 0.00000 0.00567 0.00444 2.81543 R11 2.53899 0.00090 0.00000 0.00152 0.00152 2.54050 R12 2.78441 0.00626 0.00000 0.01489 0.01464 2.79905 R13 2.53889 0.00301 0.00000 0.00508 0.00508 2.54397 R14 2.54504 0.01822 0.00000 0.03033 0.02900 2.57404 R15 2.05986 0.00154 0.00000 0.00409 0.00409 2.06395 R16 2.05735 0.00092 0.00000 0.00244 0.00244 2.05979 R17 2.03991 0.00008 0.00000 0.00020 0.00020 2.04011 R18 2.04074 -0.00009 0.00000 -0.00024 -0.00024 2.04049 R19 2.03958 0.00018 0.00000 0.00045 0.00045 2.04003 R20 2.04107 -0.00015 0.00000 -0.00038 -0.00038 2.04069 A1 2.42849 -0.00114 0.00000 -0.00410 -0.00410 2.42439 A2 2.20804 -0.00807 0.00000 -0.01693 -0.03898 2.16907 A3 2.10626 -0.00785 0.00000 -0.02427 -0.02655 2.07971 A4 2.12926 0.00389 0.00000 0.01197 0.01264 2.14190 A5 2.04766 0.00395 0.00000 0.01228 0.01280 2.06046 A6 1.43311 -0.01115 0.00000 -0.00890 -0.01250 1.42062 A7 1.33213 0.02695 0.00000 0.17621 0.17069 1.50282 A8 1.96192 -0.00584 0.00000 -0.04040 -0.03238 1.92954 A9 2.13202 0.00547 0.00000 0.01590 0.01125 2.14327 A10 2.12032 0.00213 0.00000 0.01356 0.01078 2.13110 A11 2.03084 -0.00758 0.00000 -0.02912 -0.03084 2.00000 A12 2.04453 0.00120 0.00000 0.00466 0.00230 2.04683 A13 2.09623 -0.00022 0.00000 -0.00097 0.00007 2.09630 A14 2.14242 -0.00097 0.00000 -0.00363 -0.00247 2.13995 A15 2.04458 -0.00648 0.00000 -0.02598 -0.02931 2.01527 A16 2.14237 0.00241 0.00000 0.01005 0.01146 2.15382 A17 2.09623 0.00407 0.00000 0.01604 0.01740 2.11363 A18 2.13199 0.00660 0.00000 0.02194 0.01655 2.14855 A19 2.03077 -0.00311 0.00000 -0.01009 -0.01320 2.01757 A20 2.12041 -0.00351 0.00000 -0.01225 -0.01530 2.10511 A21 2.10623 0.00093 0.00000 0.00507 0.00234 2.10857 A22 2.04767 -0.00053 0.00000 -0.00289 -0.00159 2.04607 A23 2.12929 -0.00040 0.00000 -0.00217 -0.00086 2.12843 A24 2.15321 -0.00019 0.00000 -0.00103 -0.00104 2.15218 A25 2.15856 0.00036 0.00000 0.00191 0.00190 2.16047 A26 1.97141 -0.00017 0.00000 -0.00088 -0.00089 1.97053 A27 2.15362 0.00030 0.00000 0.00157 0.00156 2.15518 A28 2.15842 0.00007 0.00000 0.00039 0.00038 2.15879 A29 1.97114 -0.00037 0.00000 -0.00197 -0.00199 1.96916 D1 2.54949 -0.00305 0.00000 -0.03826 -0.03826 2.51123 D2 -1.34902 0.00700 0.00000 0.27987 0.27649 -1.07253 D3 0.84875 0.00805 0.00000 0.23950 0.24325 1.09199 D4 2.82445 0.00962 0.00000 0.27213 0.27172 3.09617 D5 1.19498 0.01189 0.00000 0.04379 0.03564 1.23062 D6 0.00213 -0.01137 0.00000 -0.16303 -0.16209 -0.15995 D7 3.14097 -0.00152 0.00000 -0.00785 -0.00933 3.13165 D8 -1.94620 0.01377 0.00000 0.09289 0.08683 -1.85937 D9 -3.13905 -0.00949 0.00000 -0.11393 -0.11089 3.03324 D10 -0.00021 0.00037 0.00000 0.04125 0.04187 0.04166 D11 0.01261 0.00433 0.00000 0.04594 0.04610 0.05871 D12 -3.12928 0.00351 0.00000 0.06113 0.06228 -3.06700 D13 -3.12938 0.00253 0.00000 -0.00093 -0.00270 -3.13208 D14 0.01192 0.00171 0.00000 0.01426 0.01348 0.02540 D15 -1.27542 0.00391 0.00000 -0.01346 -0.00340 -1.27882 D16 1.86278 0.00347 0.00000 0.00720 0.01541 1.87819 D17 -0.03014 0.00726 0.00000 0.09916 0.09796 0.06782 D18 3.10806 0.00683 0.00000 0.11981 0.11678 -3.05835 D19 3.11407 -0.00213 0.00000 -0.04859 -0.04434 3.06973 D20 -0.03091 -0.00256 0.00000 -0.02793 -0.02552 -0.05644 D21 0.04284 0.00298 0.00000 0.07057 0.07187 0.11471 D22 -3.09511 0.00054 0.00000 0.03578 0.03595 -3.05916 D23 -3.09526 0.00343 0.00000 0.04932 0.05253 -3.04273 D24 0.04998 0.00099 0.00000 0.01452 0.01662 0.06659 D25 0.00468 0.00002 0.00000 -0.01456 -0.01355 -0.00887 D26 -3.13749 0.00046 0.00000 -0.00686 -0.00586 3.13984 D27 -3.14050 -0.00043 0.00000 0.00732 0.00631 -3.13419 D28 0.00051 0.00000 0.00000 0.01501 0.01401 0.01452 D29 -0.03069 -0.01000 0.00000 -0.18720 -0.18891 -0.21960 D30 3.11371 -0.00127 0.00000 -0.02628 -0.02681 3.08690 D31 3.10736 -0.00763 0.00000 -0.15338 -0.15390 2.95346 D32 -0.03143 0.00110 0.00000 0.00754 0.00820 -0.02323 D33 -3.14154 0.00084 0.00000 0.01057 0.01160 -3.12994 D34 0.00155 0.00143 0.00000 0.02112 0.02215 0.02370 D35 0.00380 -0.00165 0.00000 -0.02514 -0.02618 -0.02238 D36 -3.13629 -0.00106 0.00000 -0.01459 -0.01562 3.13127 D37 0.00270 0.00660 0.00000 0.13368 0.13532 0.13802 D38 -3.13858 0.00746 0.00000 0.11777 0.11836 -3.02022 D39 3.14135 -0.00257 0.00000 -0.03541 -0.03461 3.10673 D40 0.00006 -0.00172 0.00000 -0.05132 -0.05157 -0.05151 Item Value Threshold Converged? Maximum Force 0.027416 0.000450 NO RMS Force 0.006920 0.000300 NO Maximum Displacement 1.294824 0.001800 NO RMS Displacement 0.222598 0.001200 NO Predicted change in Energy=-2.004871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.596486 -2.367319 -1.291558 2 8 0 -4.062899 -3.636971 -1.681282 3 8 0 -3.660693 -1.023909 -1.735761 4 6 0 -4.942365 0.020739 -0.100961 5 6 0 -3.783610 0.638916 -0.459735 6 6 0 -2.447253 0.214619 0.054971 7 6 0 -2.403613 -0.991369 0.928687 8 6 0 -3.682865 -1.725353 1.065498 9 6 0 -4.878981 -1.218162 0.656301 10 1 0 -1.367517 1.801193 -0.885194 11 1 0 -5.922220 0.389888 -0.397334 12 1 0 -3.774998 1.565626 -1.036051 13 6 0 -1.348015 0.922126 -0.258810 14 6 0 -1.283069 -1.428285 1.533476 15 1 0 -3.641089 -2.639250 1.662106 16 1 0 -5.821722 -1.723813 0.865218 17 1 0 -1.247808 -2.307843 2.158408 18 1 0 -0.354579 0.670435 0.081288 19 1 0 -0.327307 -0.931839 1.454643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407638 0.000000 3 O 1.416400 2.644397 0.000000 4 C 2.988601 4.080407 2.325198 0.000000 5 C 3.124803 4.455714 2.099604 1.361460 0.000000 6 C 3.130540 4.523233 2.492611 2.507486 1.493586 7 C 2.871528 4.069936 2.946284 2.920582 2.547535 8 C 2.444442 3.368013 2.887831 2.448634 2.815361 9 C 2.599906 3.461347 2.691453 1.453389 2.427779 10 H 4.744463 6.121477 3.736753 4.069960 2.714666 11 H 3.716298 4.617489 2.984077 1.088221 2.153964 12 H 3.945276 5.250355 2.684837 2.150305 1.091332 13 C 4.116144 5.493577 3.364062 3.709012 2.460224 14 C 3.770212 4.789616 4.062576 4.261631 3.807744 15 H 2.966491 3.514487 3.762341 3.446341 3.907543 16 H 3.165037 3.638447 3.453260 2.179503 3.389969 17 H 4.173978 4.943131 4.757631 4.916990 4.687041 18 H 4.650013 5.950802 4.135560 4.637144 3.471593 19 H 4.504415 5.577313 4.615042 4.962466 4.251840 6 7 8 9 10 6 C 0.000000 7 C 1.489863 0.000000 8 C 2.512249 1.481194 0.000000 9 C 2.885785 2.500615 1.362123 0.000000 10 H 2.137044 3.487415 4.647856 4.880890 0.000000 11 H 3.508660 4.005846 3.410109 2.187309 4.793236 12 H 2.185968 3.504157 3.905834 3.439812 2.423678 13 C 1.344377 2.487147 3.770207 4.229182 1.079582 14 C 2.498086 1.346211 2.462980 3.707312 4.035669 15 H 3.486071 2.187409 1.092196 2.136238 5.601375 16 H 3.975055 3.496280 2.148215 1.089996 5.943867 17 H 3.496560 2.140375 2.731894 4.077885 5.114882 18 H 2.141902 2.770960 4.217340 4.936360 1.799652 19 H 2.787045 2.142714 3.469995 4.630018 3.745175 11 12 13 14 15 11 H 0.000000 12 H 2.529996 0.000000 13 C 4.607149 2.628392 0.000000 14 C 5.343735 4.666442 2.956508 0.000000 15 H 4.315152 4.997896 4.650968 2.653910 0.000000 16 H 2.464117 4.315589 5.317752 4.597094 2.495640 17 H 5.971575 5.620945 4.035552 1.079540 2.466564 18 H 5.595214 3.707975 1.079782 2.715800 4.924850 19 H 6.039854 4.932287 2.723041 1.079887 3.733556 16 17 18 19 16 H 0.000000 17 H 4.788959 0.000000 18 H 6.019686 3.739308 0.000000 19 H 5.582405 1.798887 2.110480 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 16 0 -1.475188 -0.304632 -0.623792 2 8 0 -2.800326 -0.779400 -0.630735 3 8 0 -0.755750 0.857664 -0.994826 4 6 0 -0.045592 1.722221 1.043497 5 6 0 0.892192 1.616116 0.062234 6 6 0 1.570539 0.328332 -0.272816 7 6 0 1.120199 -0.890416 0.456251 8 6 0 -0.062438 -0.709591 1.329524 9 6 0 -0.557809 0.513508 1.667184 10 1 0 2.896523 1.180335 -1.716013 11 1 0 -0.467396 2.676303 1.353391 12 1 0 1.302828 2.491031 -0.444626 13 6 0 2.556802 0.303276 -1.186056 14 6 0 1.706044 -2.094729 0.319507 15 1 0 -0.426828 -1.612972 1.823503 16 1 0 -1.358224 0.629984 2.397842 17 1 0 1.374280 -2.980866 0.839218 18 1 0 3.087741 -0.592416 -1.472011 19 1 0 2.563067 -2.275697 -0.312092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4972034 0.9243859 0.8367196 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7965592208 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968355 -0.200057 -0.030663 -0.146031 Ang= -28.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143940654503E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0004 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 16 0.014037711 -0.012911019 -0.010173275 2 8 -0.004967182 -0.003701220 0.000561050 3 8 0.005342362 -0.004543780 -0.027578086 4 6 -0.001652903 0.001727978 0.013061396 5 6 0.003846325 0.007752492 0.014704766 6 6 -0.002399947 0.004881494 0.002682296 7 6 -0.000960273 -0.001880991 -0.003620694 8 6 -0.002142263 0.001966955 0.008541628 9 6 -0.002536008 0.010424959 0.007388488 10 1 -0.000016204 0.000073788 -0.000474196 11 1 0.002028495 -0.000073296 -0.000369099 12 1 -0.001749994 -0.002972046 -0.003353440 13 6 -0.002937280 -0.001354928 0.000645773 14 6 -0.005644432 0.001910246 -0.001564238 15 1 0.000005427 -0.001117628 -0.001143657 16 1 0.000393279 -0.000524153 0.000658968 17 1 -0.000273871 0.000037584 -0.000135359 18 1 -0.000041430 -0.000091742 0.000107679 19 1 -0.000331809 0.000395307 0.000060001 ------------------------------------------------------------------- Cartesian Forces: Max 0.027578086 RMS 0.006168479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027284039 RMS 0.006035014 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.22D-03 DEPred=-2.00D-02 R= 4.60D-01 Trust test= 4.60D-01 RLast= 6.64D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00382 0.01116 0.01486 0.01638 0.01908 Eigenvalues --- 0.01994 0.02169 0.02432 0.02833 0.02835 Eigenvalues --- 0.02836 0.02836 0.03066 0.04311 0.05164 Eigenvalues --- 0.11360 0.13396 0.15803 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.19112 Eigenvalues --- 0.21944 0.22787 0.24976 0.24992 0.24996 Eigenvalues --- 0.28278 0.32775 0.33960 0.34788 0.34813 Eigenvalues --- 0.34911 0.34963 0.35216 0.35984 0.36005 Eigenvalues --- 0.36058 0.36079 0.38134 0.52748 0.53875 Eigenvalues --- 0.56413 0.57004 1.15267 1.196081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15531753D-02 EMin= 3.82192343D-03 Quartic linear search produced a step of -0.21985. Iteration 1 RMS(Cart)= 0.09127405 RMS(Int)= 0.01383121 Iteration 2 RMS(Cart)= 0.03223689 RMS(Int)= 0.00198972 Iteration 3 RMS(Cart)= 0.00082974 RMS(Int)= 0.00183326 Iteration 4 RMS(Cart)= 0.00000415 RMS(Int)= 0.00183326 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00183326 Iteration 1 RMS(Cart)= 0.00081331 RMS(Int)= 0.00017135 Iteration 2 RMS(Cart)= 0.00008653 RMS(Int)= 0.00017931 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00018105 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00018124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66005 0.00483 -0.00138 0.00871 0.00734 2.66739 R2 2.67661 0.01399 -0.00502 0.02941 0.02464 2.70125 R3 4.61933 0.01623 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.02728 0.00000 0.00000 0.00000 3.96768 R5 2.57279 0.00266 -0.00610 0.02848 0.02193 2.59471 R6 2.74651 -0.00838 0.00198 -0.02534 -0.02377 2.72273 R7 2.05644 -0.00175 0.00020 -0.00448 -0.00428 2.05216 R8 2.82247 -0.01028 -0.00838 0.01278 0.00427 2.82674 R9 2.06232 -0.00077 -0.00055 0.00061 0.00006 2.06238 R10 2.81543 -0.00099 -0.00098 0.00208 0.00012 2.81555 R11 2.54050 -0.00324 -0.00033 -0.00290 -0.00323 2.53727 R12 2.79905 -0.00068 -0.00322 0.01221 0.00837 2.80742 R13 2.54397 -0.00670 -0.00112 -0.00425 -0.00537 2.53860 R14 2.57404 -0.00545 -0.00638 0.01864 0.01231 2.58635 R15 2.06395 0.00031 -0.00090 0.00430 0.00340 2.06735 R16 2.05979 0.00003 -0.00054 0.00223 0.00170 2.06149 R17 2.04011 0.00034 -0.00004 0.00086 0.00082 2.04093 R18 2.04049 0.00002 0.00005 -0.00018 -0.00013 2.04036 R19 2.04003 -0.00012 -0.00010 0.00016 0.00006 2.04010 R20 2.04069 -0.00012 0.00008 -0.00057 -0.00049 2.04020 A1 2.42439 -0.00072 0.00090 -0.00571 -0.00480 2.41958 A2 2.16907 -0.00815 0.00857 -0.06138 -0.06405 2.10502 A3 2.07971 0.00516 0.00584 -0.00962 -0.00632 2.07339 A4 2.14190 -0.00345 -0.00278 -0.00019 -0.00166 2.14024 A5 2.06046 -0.00175 -0.00281 0.00809 0.00630 2.06677 A6 1.42062 0.02240 0.00275 0.08935 0.08924 1.50985 A7 1.50282 -0.01533 -0.03753 0.09339 0.05417 1.55699 A8 1.92954 -0.00580 0.00712 -0.05906 -0.04785 1.88169 A9 2.14327 -0.00005 -0.00247 0.00583 0.00016 2.14344 A10 2.13110 -0.00575 -0.00237 -0.01635 -0.01835 2.11275 A11 2.00000 0.00537 0.00678 -0.00799 -0.00206 1.99794 A12 2.04683 -0.00546 -0.00051 -0.01484 -0.01750 2.02932 A13 2.09630 0.00202 -0.00001 0.00667 0.00728 2.10358 A14 2.13995 0.00345 0.00054 0.00877 0.00984 2.14980 A15 2.01527 0.00541 0.00644 -0.01163 -0.00772 2.00755 A16 2.15382 -0.00191 -0.00252 0.00563 0.00441 2.15824 A17 2.11363 -0.00344 -0.00382 0.00611 0.00358 2.11721 A18 2.14855 -0.00184 -0.00364 0.00448 -0.00206 2.14649 A19 2.01757 0.00091 0.00290 -0.01241 -0.01028 2.00730 A20 2.10511 0.00057 0.00336 -0.01526 -0.01267 2.09244 A21 2.10857 -0.00368 -0.00051 -0.01452 -0.01824 2.09033 A22 2.04607 0.00273 0.00035 0.01034 0.01043 2.05651 A23 2.12843 0.00089 0.00019 0.00285 0.00271 2.13114 A24 2.15218 0.00002 0.00023 -0.00083 -0.00061 2.15156 A25 2.16047 -0.00015 -0.00042 0.00096 0.00054 2.16100 A26 1.97053 0.00013 0.00020 -0.00019 0.00000 1.97053 A27 2.15518 -0.00013 -0.00034 0.00076 0.00040 2.15558 A28 2.15879 -0.00032 -0.00008 -0.00111 -0.00120 2.15759 A29 1.96916 0.00045 0.00044 0.00024 0.00067 1.96982 D1 2.51123 -0.00684 0.00841 -0.11148 -0.10307 2.40816 D2 -1.07253 -0.00461 -0.06079 -0.18561 -0.24820 -1.32073 D3 1.09199 -0.00528 -0.05348 -0.21741 -0.26702 0.82497 D4 3.09617 -0.00594 -0.05974 -0.19615 -0.25509 2.84108 D5 1.23062 -0.00616 -0.00783 0.01520 0.00237 1.23299 D6 -0.15995 -0.00275 0.03563 -0.15816 -0.12203 -0.28198 D7 3.13165 0.00036 0.00205 -0.00086 -0.00107 3.13058 D8 -1.85937 -0.00505 -0.01909 0.05507 0.03229 -1.82708 D9 3.03324 -0.00164 0.02438 -0.11829 -0.09211 2.94113 D10 0.04166 0.00147 -0.00921 0.03900 0.02885 0.07051 D11 0.05871 -0.00417 -0.01014 -0.04769 -0.05854 0.00017 D12 -3.06700 0.00022 -0.01369 0.04604 0.03274 -3.03426 D13 -3.13208 -0.00529 0.00059 -0.08591 -0.08740 3.06370 D14 0.02540 -0.00090 -0.00296 0.00782 0.00388 0.02928 D15 -1.27882 -0.01008 0.00075 0.02463 0.02983 -1.24899 D16 1.87819 -0.01132 -0.00339 -0.01874 -0.01811 1.86008 D17 0.06782 0.00665 -0.02154 0.19459 0.17252 0.24034 D18 -3.05835 0.00540 -0.02567 0.15122 0.12459 -2.93377 D19 3.06973 0.00290 0.00975 0.04735 0.05751 3.12724 D20 -0.05644 0.00165 0.00561 0.00398 0.00957 -0.04686 D21 0.11471 -0.00470 -0.01580 -0.03647 -0.05165 0.06305 D22 -3.05916 -0.00270 -0.00790 -0.03211 -0.04000 -3.09916 D23 -3.04273 -0.00344 -0.01155 0.00804 -0.00235 -3.04508 D24 0.06659 -0.00144 -0.00365 0.01240 0.00930 0.07590 D25 -0.00887 0.00033 0.00298 0.01472 0.01830 0.00943 D26 3.13984 0.00058 0.00129 0.02500 0.02689 -3.11646 D27 -3.13419 -0.00091 -0.00139 -0.03082 -0.03281 3.11619 D28 0.01452 -0.00065 -0.00308 -0.02054 -0.02422 -0.00970 D29 -0.21960 -0.00175 0.04153 -0.16390 -0.12301 -0.34261 D30 3.08690 0.00060 0.00589 -0.00367 0.00189 3.08879 D31 2.95346 -0.00373 0.03384 -0.16815 -0.13438 2.81907 D32 -0.02323 -0.00138 -0.00180 -0.00792 -0.00949 -0.03272 D33 -3.12994 -0.00111 -0.00255 -0.00687 -0.00920 -3.13914 D34 0.02370 -0.00085 -0.00487 0.00567 0.00101 0.02472 D35 -0.02238 0.00116 0.00576 -0.00258 0.00296 -0.01942 D36 3.13127 0.00143 0.00343 0.00995 0.01318 -3.13874 D37 0.13802 0.00570 -0.02975 0.21263 0.18353 0.32156 D38 -3.02022 0.00112 -0.02602 0.11447 0.08828 -2.93194 D39 3.10673 0.00325 0.00761 0.04503 0.05309 -3.12336 D40 -0.05151 -0.00133 0.01134 -0.05313 -0.04216 -0.09367 Item Value Threshold Converged? Maximum Force 0.022636 0.000450 NO RMS Force 0.005065 0.000300 NO Maximum Displacement 0.591233 0.001800 NO RMS Displacement 0.116056 0.001200 NO Predicted change in Energy=-8.613736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.348513 -2.325189 -1.339743 2 8 0 -3.750032 -3.667682 -1.509691 3 8 0 -3.716256 -1.027394 -1.812813 4 6 0 -4.975957 0.071508 -0.038540 5 6 0 -3.797539 0.606724 -0.496992 6 6 0 -2.461500 0.209483 0.045919 7 6 0 -2.430343 -1.020332 0.886432 8 6 0 -3.727358 -1.735501 1.002061 9 6 0 -4.931763 -1.141867 0.737149 10 1 0 -1.380873 1.798782 -0.885103 11 1 0 -5.946461 0.483823 -0.298196 12 1 0 -3.789017 1.518731 -1.096360 13 6 0 -1.363414 0.920099 -0.257374 14 6 0 -1.321475 -1.484314 1.486245 15 1 0 -3.692830 -2.666055 1.576261 16 1 0 -5.880092 -1.609084 1.006282 17 1 0 -1.301242 -2.377006 2.093016 18 1 0 -0.371140 0.668742 0.086131 19 1 0 -0.361283 -0.994037 1.429225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411520 0.000000 3 O 1.429441 2.657846 0.000000 4 C 3.175824 4.201038 2.437720 0.000000 5 C 3.083499 4.392990 2.099604 1.373063 0.000000 6 C 3.021822 4.371801 2.561086 2.519656 1.495845 7 C 2.738894 3.806763 2.989908 2.920246 2.535823 8 C 2.444442 3.169027 2.902594 2.430459 2.781744 9 C 2.867125 3.581134 2.827167 1.440808 2.422217 10 H 4.591888 5.990430 3.781789 4.077349 2.722482 11 H 3.965437 4.850465 3.090575 1.085956 2.161594 12 H 3.876725 5.203003 2.646007 2.149945 1.091362 13 C 3.955254 5.320900 3.427533 3.717320 2.465885 14 C 3.578010 4.431773 4.102138 4.254502 3.799547 15 H 2.955980 3.244938 3.764516 3.427572 3.875619 16 H 3.524986 3.886527 3.601089 2.175661 3.392147 17 H 3.997229 4.543337 4.786361 4.903294 4.673573 18 H 4.456623 5.724346 4.203887 4.645060 3.476218 19 H 4.285172 5.221995 4.665594 4.958321 4.252130 6 7 8 9 10 6 C 0.000000 7 C 1.489926 0.000000 8 C 2.509894 1.485625 0.000000 9 C 2.899336 2.508815 1.368638 0.000000 10 H 2.135515 3.491007 4.643116 4.887529 0.000000 11 H 3.512639 4.003612 3.397129 2.178169 4.787293 12 H 2.186603 3.496327 3.872621 3.427303 2.433560 13 C 1.342667 2.492369 3.771818 4.239563 1.080015 14 C 2.498629 1.343370 2.466941 3.703051 4.050375 15 H 3.482361 2.185896 1.093997 2.135933 5.598055 16 H 3.989518 3.501679 2.156447 1.090895 5.952634 17 H 3.496675 2.138055 2.736375 4.067508 5.129595 18 H 2.140594 2.780967 4.228890 4.949890 1.799957 19 H 2.787994 2.139235 3.473140 4.624944 3.767693 11 12 13 14 15 11 H 0.000000 12 H 2.522432 0.000000 13 C 4.603946 2.635490 0.000000 14 C 5.333693 4.666571 2.970382 0.000000 15 H 4.302810 4.966345 4.652837 2.651025 0.000000 16 H 2.467048 4.310095 5.328599 4.585511 2.495231 17 H 5.956534 5.615863 4.049580 1.079574 2.463793 18 H 5.591611 3.715192 1.079714 2.738451 4.937103 19 H 6.030113 4.943879 2.740948 1.079627 3.730479 16 17 18 19 16 H 0.000000 17 H 4.768287 0.000000 18 H 6.031892 3.764209 0.000000 19 H 5.569059 1.799097 2.137483 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 16 0 -1.405877 -0.363607 -0.686559 2 8 0 -2.703196 -0.856425 -0.428716 3 8 0 -0.785883 0.847392 -1.125182 4 6 0 0.170353 1.935131 0.835664 5 6 0 0.970675 1.542019 -0.208487 6 6 0 1.546002 0.165358 -0.315058 7 6 0 0.964406 -0.864426 0.591126 8 6 0 -0.173630 -0.397748 1.424294 9 6 0 -0.418964 0.924795 1.677004 10 1 0 2.912124 0.635053 -1.887802 11 1 0 -0.097051 2.973136 1.009853 12 1 0 1.427384 2.275739 -0.874928 13 6 0 2.505441 -0.105071 -1.214557 14 6 0 1.400422 -2.133568 0.652874 15 1 0 -0.633806 -1.167074 2.051354 16 1 0 -1.132193 1.247297 2.436838 17 1 0 0.975709 -2.878363 1.308906 18 1 0 2.941614 -1.083122 -1.352220 19 1 0 2.224657 -2.511653 0.066972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3962889 0.9677264 0.8703623 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7084007694 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995801 0.084458 -0.000450 0.035313 Ang= 10.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.901143713668E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0003 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 16 0.002700912 -0.001662599 -0.003342291 2 8 -0.003149426 -0.001157220 -0.000395753 3 8 0.004961702 -0.007981686 -0.017018456 4 6 0.009788799 0.004475465 0.003590475 5 6 -0.004237260 0.009461158 0.021629791 6 6 -0.005625905 -0.001469491 -0.003255011 7 6 -0.006143777 -0.001569800 -0.004345229 8 6 -0.000892717 0.004800898 0.014602406 9 6 0.007045650 -0.001321545 -0.003167115 10 1 -0.000032807 0.000439948 -0.000053887 11 1 0.001394956 0.000418810 -0.001468574 12 1 -0.001380978 -0.004142673 -0.005387922 13 6 -0.002696961 -0.000762482 -0.000025185 14 6 -0.002696318 0.001898419 -0.000003417 15 1 -0.000121871 -0.001083646 -0.002756374 16 1 0.001450075 -0.000499674 0.000733302 17 1 -0.000174812 -0.000115394 -0.000362850 18 1 0.000008167 0.000180478 0.000943712 19 1 -0.000197429 0.000091037 0.000082378 ------------------------------------------------------------------- Cartesian Forces: Max 0.021629791 RMS 0.005299421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015514982 RMS 0.003201105 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.38D-03 DEPred=-8.61D-03 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 6.35D-01 DXNew= 5.0454D-01 1.9060D+00 Trust test= 6.25D-01 RLast= 6.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00839 0.01179 0.01474 0.01753 0.01949 Eigenvalues --- 0.02144 0.02389 0.02548 0.02829 0.02836 Eigenvalues --- 0.02837 0.02848 0.03261 0.04452 0.05010 Eigenvalues --- 0.11217 0.12320 0.15404 0.15883 0.15907 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.18862 Eigenvalues --- 0.19666 0.22484 0.23817 0.24976 0.24991 Eigenvalues --- 0.25621 0.32821 0.33546 0.34803 0.34807 Eigenvalues --- 0.34931 0.34963 0.35135 0.35983 0.36005 Eigenvalues --- 0.36055 0.36079 0.36355 0.52694 0.54623 Eigenvalues --- 0.56184 0.56430 1.13908 1.196101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.98124667D-03 EMin= 8.39486591D-03 Quartic linear search produced a step of -0.12831. Iteration 1 RMS(Cart)= 0.05367700 RMS(Int)= 0.00825287 Iteration 2 RMS(Cart)= 0.01808496 RMS(Int)= 0.00129832 Iteration 3 RMS(Cart)= 0.00042993 RMS(Int)= 0.00127177 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00127177 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127177 Iteration 1 RMS(Cart)= 0.00057634 RMS(Int)= 0.00012206 Iteration 2 RMS(Cart)= 0.00006080 RMS(Int)= 0.00012769 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00012891 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00012904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66739 0.00204 -0.00094 0.00386 0.00292 2.67031 R2 2.70125 0.00165 -0.00316 0.00786 0.00505 2.70630 R3 4.61933 0.00765 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01551 0.00000 0.00000 0.00000 3.96768 R5 2.59471 -0.01069 -0.00281 -0.01574 -0.01926 2.57545 R6 2.72273 0.00084 0.00305 -0.01216 -0.00946 2.71328 R7 2.05216 -0.00074 0.00055 -0.00488 -0.00433 2.04783 R8 2.82674 -0.00967 -0.00055 -0.04374 -0.04476 2.78198 R9 2.06238 -0.00051 -0.00001 -0.00277 -0.00278 2.05959 R10 2.81555 -0.00253 -0.00002 -0.00804 -0.00873 2.80682 R11 2.53727 -0.00250 0.00041 -0.00760 -0.00718 2.53009 R12 2.80742 -0.00795 -0.00107 -0.02135 -0.02253 2.78489 R13 2.53860 -0.00331 0.00069 -0.01282 -0.01213 2.52647 R14 2.58635 -0.00708 -0.00158 -0.01897 -0.02015 2.56620 R15 2.06735 -0.00053 -0.00044 -0.00101 -0.00145 2.06590 R16 2.06149 -0.00087 -0.00022 -0.00229 -0.00250 2.05899 R17 2.04093 0.00039 -0.00011 0.00153 0.00142 2.04235 R18 2.04036 0.00027 0.00002 0.00070 0.00072 2.04108 R19 2.04010 -0.00011 -0.00001 -0.00050 -0.00051 2.03959 R20 2.04020 -0.00014 0.00006 -0.00052 -0.00046 2.03974 A1 2.41958 -0.00575 0.00062 -0.02203 -0.02141 2.39817 A2 2.10502 -0.00541 0.00822 -0.03550 -0.03552 2.06950 A3 2.07339 0.00141 0.00081 0.01993 0.01997 2.09335 A4 2.14024 -0.00246 0.00021 -0.02356 -0.02289 2.11735 A5 2.06677 0.00097 -0.00081 0.00239 0.00180 2.06857 A6 1.50985 0.00319 -0.01145 0.10856 0.09469 1.60454 A7 1.55699 -0.00083 -0.00695 -0.05029 -0.05822 1.49877 A8 1.88169 -0.00415 0.00614 -0.07679 -0.06721 1.81448 A9 2.14344 -0.00246 -0.00002 -0.01597 -0.01432 2.12912 A10 2.11275 0.00109 0.00235 -0.01092 -0.00758 2.10517 A11 1.99794 0.00163 0.00026 0.02880 0.02727 2.02521 A12 2.02932 0.00143 0.00225 -0.00708 -0.00516 2.02417 A13 2.10358 -0.00158 -0.00093 -0.00144 -0.00212 2.10146 A14 2.14980 0.00017 -0.00126 0.00840 0.00733 2.15713 A15 2.00755 0.00239 0.00099 0.02438 0.02496 2.03252 A16 2.15824 -0.00097 -0.00057 -0.00883 -0.00975 2.14849 A17 2.11721 -0.00141 -0.00046 -0.01460 -0.01542 2.10179 A18 2.14649 -0.00479 0.00026 -0.02183 -0.02090 2.12559 A19 2.00730 0.00290 0.00132 0.01936 0.01983 2.02713 A20 2.09244 0.00221 0.00163 0.01562 0.01633 2.10877 A21 2.09033 0.00184 0.00234 -0.00586 -0.00313 2.08720 A22 2.05651 0.00053 -0.00134 0.01229 0.01084 2.06735 A23 2.13114 -0.00235 -0.00035 -0.01003 -0.01054 2.12060 A24 2.15156 0.00022 0.00008 0.00142 0.00143 2.15300 A25 2.16100 -0.00042 -0.00007 -0.00293 -0.00307 2.15793 A26 1.97053 0.00021 0.00000 0.00177 0.00171 1.97223 A27 2.15558 -0.00027 -0.00005 -0.00203 -0.00208 2.15350 A28 2.15759 0.00004 0.00015 -0.00097 -0.00082 2.15678 A29 1.96982 0.00023 -0.00009 0.00302 0.00294 1.97276 D1 2.40816 -0.00284 0.01323 -0.10241 -0.08919 2.31897 D2 -1.32073 0.00464 0.03185 0.21086 0.24264 -1.07809 D3 0.82497 0.00206 0.03426 0.19286 0.22517 1.05014 D4 2.84108 0.00293 0.03273 0.19520 0.23049 3.07157 D5 1.23299 0.00040 -0.00030 -0.00249 -0.00674 1.22625 D6 -0.28198 -0.00092 0.01566 -0.01448 0.00129 -0.28069 D7 3.13058 -0.00236 0.00014 -0.02752 -0.02830 3.10227 D8 -1.82708 0.00149 -0.00414 0.01534 0.00814 -1.81894 D9 2.94113 0.00018 0.01182 0.00336 0.01617 2.95731 D10 0.07051 -0.00126 -0.00370 -0.00969 -0.01342 0.05708 D11 0.00017 0.00066 0.00751 -0.03052 -0.02348 -0.02331 D12 -3.03426 0.00055 -0.00420 0.00698 0.00312 -3.03114 D13 3.06370 -0.00055 0.01121 -0.04888 -0.03915 3.02455 D14 0.02928 -0.00066 -0.00050 -0.01137 -0.01255 0.01673 D15 -1.24899 -0.00271 -0.00383 -0.03858 -0.03970 -1.28869 D16 1.86008 -0.00207 0.00232 -0.04223 -0.03778 1.82230 D17 0.24034 0.00072 -0.02214 0.05927 0.03658 0.27692 D18 -2.93377 0.00136 -0.01599 0.05562 0.03850 -2.89527 D19 3.12724 0.00205 -0.00738 0.06636 0.06028 -3.09566 D20 -0.04686 0.00268 -0.00123 0.06271 0.06219 0.01533 D21 0.06305 0.00002 0.00663 -0.06106 -0.05447 0.00859 D22 -3.09916 0.00064 0.00513 -0.00898 -0.00388 -3.10304 D23 -3.04508 -0.00060 0.00030 -0.05709 -0.05624 -3.10132 D24 0.07590 0.00002 -0.00119 -0.00501 -0.00566 0.07024 D25 0.00943 -0.00017 -0.00235 0.00357 0.00149 0.01092 D26 -3.11646 -0.00109 -0.00345 -0.01856 -0.02174 -3.13820 D27 3.11619 0.00053 0.00421 -0.00065 0.00330 3.11948 D28 -0.00970 -0.00038 0.00311 -0.02278 -0.01994 -0.02964 D29 -0.34261 0.00066 0.01578 0.02409 0.03921 -0.30340 D30 3.08879 -0.00101 -0.00024 -0.02938 -0.02988 3.05890 D31 2.81907 0.00005 0.01724 -0.02671 -0.00999 2.80908 D32 -0.03272 -0.00162 0.00122 -0.08017 -0.07908 -0.11181 D33 -3.13914 -0.00008 0.00118 -0.01920 -0.01746 3.12659 D34 0.02472 -0.00021 -0.00013 -0.02077 -0.02033 0.00439 D35 -0.01942 0.00062 -0.00038 0.03647 0.03553 0.01611 D36 -3.13874 0.00049 -0.00169 0.03491 0.03265 -3.10609 D37 0.32156 -0.00087 -0.02355 0.02095 -0.00200 0.31956 D38 -2.93194 -0.00056 -0.01133 -0.01679 -0.02806 -2.96000 D39 -3.12336 0.00090 -0.00681 0.07708 0.07044 -3.05293 D40 -0.09367 0.00121 0.00541 0.03934 0.04437 -0.04930 Item Value Threshold Converged? Maximum Force 0.010640 0.000450 NO RMS Force 0.002650 0.000300 NO Maximum Displacement 0.367115 0.001800 NO RMS Displacement 0.060873 0.001200 NO Predicted change in Energy=-3.711605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.369753 -2.335783 -1.308187 2 8 0 -3.898059 -3.623619 -1.551352 3 8 0 -3.521987 -1.015716 -1.842228 4 6 0 -4.946932 0.052837 -0.029339 5 6 0 -3.786114 0.583287 -0.507400 6 6 0 -2.472534 0.204970 0.039073 7 6 0 -2.442665 -1.028583 0.865870 8 6 0 -3.723969 -1.736693 1.035085 9 6 0 -4.913527 -1.134617 0.777116 10 1 0 -1.408449 1.819433 -0.862678 11 1 0 -5.910812 0.456487 -0.316264 12 1 0 -3.801311 1.463015 -1.150603 13 6 0 -1.385474 0.933383 -0.244256 14 6 0 -1.336054 -1.478506 1.466216 15 1 0 -3.682149 -2.685601 1.576356 16 1 0 -5.858801 -1.597315 1.059126 17 1 0 -1.312020 -2.366736 2.078892 18 1 0 -0.397269 0.702184 0.125344 19 1 0 -0.379207 -0.982996 1.403137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413067 0.000000 3 O 1.432115 2.650887 0.000000 4 C 3.135036 4.114972 2.541425 0.000000 5 C 3.055419 4.335946 2.099604 1.362871 0.000000 6 C 3.012563 4.384025 2.476029 2.480014 1.472159 7 C 2.700886 3.833452 2.915286 2.870926 2.507758 8 C 2.444442 3.206315 2.973135 2.414758 2.786652 9 C 2.859113 3.556413 2.968415 1.435804 2.423270 10 H 4.616386 6.024886 3.669418 4.041804 2.703253 11 H 3.903545 4.714222 3.194125 1.083663 2.137043 12 H 3.826479 5.103313 2.588527 2.135013 1.089890 13 C 3.969478 5.365431 3.304116 3.674987 2.440264 14 C 3.545160 4.502343 3.992276 4.197634 3.761508 15 H 2.922422 3.272469 3.808003 3.417159 3.877948 16 H 3.513526 3.842527 3.770519 2.176985 3.391911 17 H 3.963272 4.630985 4.699403 4.848872 4.638177 18 H 4.485523 5.812007 4.072638 4.598370 3.449460 19 H 4.257308 5.299455 4.517801 4.897861 4.208374 6 7 8 9 10 6 C 0.000000 7 C 1.485307 0.000000 8 C 2.515588 1.473700 0.000000 9 C 2.880564 2.474728 1.357974 0.000000 10 H 2.133524 3.488363 4.648567 4.868359 0.000000 11 H 3.465730 3.953595 3.379123 2.172940 4.735765 12 H 2.182580 3.481398 3.875738 3.420645 2.436334 13 C 1.338865 2.489848 3.772874 4.215090 1.080768 14 C 2.482421 1.336950 2.440219 3.659430 4.037993 15 H 3.490245 2.187881 1.093229 2.135563 5.604814 16 H 3.969326 3.468543 2.139513 1.089569 5.930695 17 H 3.481569 2.130830 2.702589 4.022884 5.117240 18 H 2.135741 2.779852 4.224060 4.918865 1.801920 19 H 2.766577 2.132743 3.448326 4.579842 3.747914 11 12 13 14 15 11 H 0.000000 12 H 2.481777 0.000000 13 C 4.550967 2.634054 0.000000 14 C 5.277295 4.645188 2.957256 0.000000 15 H 4.292047 4.966036 4.656865 2.640714 0.000000 16 H 2.472348 4.299045 5.302254 4.542585 2.487912 17 H 5.903919 5.594032 4.036483 1.079306 2.443713 18 H 5.536655 3.714082 1.080095 2.726658 4.936899 19 H 5.968845 4.920909 2.720107 1.079382 3.719986 16 17 18 19 16 H 0.000000 17 H 4.722833 0.000000 18 H 5.998998 3.751185 0.000000 19 H 5.524643 1.800423 2.114926 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 16 0 -1.405126 -0.347376 -0.674395 2 8 0 -2.752499 -0.711076 -0.452887 3 8 0 -0.690085 0.765491 -1.223208 4 6 0 0.152553 1.866830 0.906547 5 6 0 0.943593 1.535983 -0.152798 6 6 0 1.534002 0.195081 -0.296500 7 6 0 0.943162 -0.870367 0.553127 8 6 0 -0.169723 -0.468055 1.431434 9 6 0 -0.409580 0.834540 1.731117 10 1 0 2.932413 0.753392 -1.808009 11 1 0 -0.137882 2.893975 1.093484 12 1 0 1.346191 2.308645 -0.807602 13 6 0 2.518777 -0.020831 -1.177500 14 6 0 1.397306 -2.127725 0.568543 15 1 0 -0.653404 -1.270645 1.994507 16 1 0 -1.120942 1.118828 2.505911 17 1 0 0.980193 -2.902238 1.193882 18 1 0 2.986841 -0.982545 -1.327930 19 1 0 2.228729 -2.469451 -0.028973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4257711 0.9588919 0.8858120 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 346.6489972016 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.016940 0.003173 0.000998 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.616116376597E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 16 0.004020181 -0.003147462 -0.007779751 2 8 -0.002765821 0.000318311 0.000424782 3 8 0.001151306 -0.009522461 -0.011704211 4 6 -0.003330938 0.004211991 0.002140367 5 6 -0.008011180 0.014722087 0.011249530 6 6 0.002929194 -0.003058891 -0.000132198 7 6 -0.001704113 0.002561221 0.001233468 8 6 0.002037288 -0.003494668 0.009835310 9 6 -0.003926179 -0.001958833 -0.005044389 10 1 0.000132906 -0.000017469 -0.000136626 11 1 -0.001841061 0.000655794 -0.000540190 12 1 -0.000147504 -0.002144952 -0.005223733 13 6 0.004065323 0.003066496 0.000910842 14 6 0.006504274 -0.002044407 0.003694850 15 1 -0.000090428 -0.000112906 -0.000277559 16 1 -0.000707145 0.000541449 0.001132439 17 1 0.000548465 -0.000428229 0.000183968 18 1 0.000422612 0.000097363 -0.000015271 19 1 0.000712819 -0.000244434 0.000048371 ------------------------------------------------------------------- Cartesian Forces: Max 0.014722087 RMS 0.004347903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014795144 RMS 0.002996893 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.85D-03 DEPred=-3.71D-03 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 8.4853D-01 1.4723D+00 Trust test= 7.68D-01 RLast= 4.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00981 0.01197 0.01454 0.01756 0.01951 Eigenvalues --- 0.01968 0.02401 0.02519 0.02582 0.02836 Eigenvalues --- 0.02839 0.02841 0.02895 0.04163 0.04799 Eigenvalues --- 0.10925 0.11546 0.15613 0.15860 0.15938 Eigenvalues --- 0.15999 0.16000 0.16000 0.16026 0.19149 Eigenvalues --- 0.20168 0.22744 0.24196 0.24984 0.25025 Eigenvalues --- 0.27190 0.32963 0.33866 0.34805 0.34819 Eigenvalues --- 0.34959 0.34970 0.35918 0.36004 0.36009 Eigenvalues --- 0.36059 0.36086 0.40217 0.53077 0.55025 Eigenvalues --- 0.56429 0.65581 1.13496 1.195931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37217169D-03 EMin= 9.80737207D-03 Quartic linear search produced a step of -0.06013. Iteration 1 RMS(Cart)= 0.04188210 RMS(Int)= 0.00162429 Iteration 2 RMS(Cart)= 0.00211138 RMS(Int)= 0.00021641 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00021633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021633 Iteration 1 RMS(Cart)= 0.00005004 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67031 0.00067 -0.00018 0.00382 0.00364 2.67395 R2 2.70630 0.00100 -0.00030 0.00972 0.00938 2.71569 R3 4.61933 0.00863 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01480 0.00000 0.00000 0.00000 3.96768 R5 2.57545 0.00275 0.00116 0.00176 0.00299 2.57845 R6 2.71328 0.00389 0.00057 0.00064 0.00123 2.71451 R7 2.04783 0.00202 0.00026 0.00237 0.00263 2.05046 R8 2.78198 0.01057 0.00269 0.01030 0.01305 2.79503 R9 2.05959 0.00135 0.00017 0.00247 0.00264 2.06223 R10 2.80682 0.00366 0.00052 0.00604 0.00663 2.81345 R11 2.53009 0.00530 0.00043 0.00471 0.00514 2.53523 R12 2.78489 0.00422 0.00135 0.00283 0.00418 2.78907 R13 2.52647 0.00911 0.00073 0.00855 0.00928 2.53574 R14 2.56620 0.00842 0.00121 0.00941 0.01057 2.57677 R15 2.06590 -0.00004 0.00009 0.00018 0.00027 2.06618 R16 2.05899 0.00068 0.00015 0.00107 0.00122 2.06021 R17 2.04235 0.00006 -0.00009 0.00099 0.00091 2.04326 R18 2.04108 0.00036 -0.00004 0.00121 0.00117 2.04225 R19 2.03959 0.00047 0.00003 0.00099 0.00102 2.04062 R20 2.03974 0.00052 0.00003 0.00095 0.00098 2.04071 A1 2.39817 -0.00364 0.00129 -0.02484 -0.02355 2.37462 A2 2.06950 -0.00255 0.00214 -0.03730 -0.03444 2.03506 A3 2.09335 -0.00236 -0.00120 -0.00620 -0.00809 2.08526 A4 2.11735 0.00118 0.00138 -0.00586 -0.00497 2.11238 A5 2.06857 0.00107 -0.00011 0.00687 0.00626 2.07482 A6 1.60454 -0.00272 -0.00569 0.04260 0.03739 1.64193 A7 1.49877 0.00391 0.00350 0.02076 0.02459 1.52336 A8 1.81448 -0.00222 0.00404 -0.07761 -0.07389 1.74059 A9 2.12912 0.00008 0.00086 -0.00846 -0.00832 2.12080 A10 2.10517 0.00045 0.00046 -0.00154 -0.00081 2.10435 A11 2.02521 -0.00026 -0.00164 0.01248 0.01123 2.03645 A12 2.02417 0.00173 0.00031 -0.00074 -0.00078 2.02338 A13 2.10146 0.00037 0.00013 0.00284 0.00291 2.10437 A14 2.15713 -0.00208 -0.00044 -0.00120 -0.00170 2.15543 A15 2.03252 -0.00208 -0.00150 -0.00198 -0.00371 2.02880 A16 2.14849 0.00046 0.00059 -0.00006 0.00067 2.14916 A17 2.10179 0.00165 0.00093 0.00206 0.00313 2.10492 A18 2.12559 0.00006 0.00126 -0.01055 -0.00955 2.11604 A19 2.02713 0.00004 -0.00119 0.00715 0.00615 2.03328 A20 2.10877 -0.00016 -0.00098 0.00344 0.00265 2.11142 A21 2.08720 0.00234 0.00019 0.00622 0.00604 2.09324 A22 2.06735 -0.00142 -0.00065 0.00205 0.00146 2.06881 A23 2.12060 -0.00071 0.00063 -0.00538 -0.00471 2.11589 A24 2.15300 -0.00001 -0.00009 0.00042 0.00033 2.15333 A25 2.15793 0.00025 0.00018 0.00018 0.00037 2.15830 A26 1.97223 -0.00024 -0.00010 -0.00062 -0.00072 1.97151 A27 2.15350 0.00036 0.00013 0.00127 0.00138 2.15488 A28 2.15678 0.00032 0.00005 0.00133 0.00136 2.15814 A29 1.97276 -0.00068 -0.00018 -0.00243 -0.00262 1.97014 D1 2.31897 -0.00429 0.00536 -0.13442 -0.12906 2.18991 D2 -1.07809 0.00072 -0.01459 0.00986 -0.00528 -1.08337 D3 1.05014 0.00095 -0.01354 -0.00146 -0.01443 1.03571 D4 3.07157 0.00153 -0.01386 0.01331 -0.00062 3.07095 D5 1.22625 0.00142 0.00041 -0.02445 -0.02368 1.20257 D6 -0.28069 -0.00149 -0.00008 -0.07556 -0.07547 -0.35616 D7 3.10227 -0.00282 0.00170 -0.08972 -0.08773 3.01454 D8 -1.81894 0.00262 -0.00049 0.03891 0.03847 -1.78047 D9 2.95731 -0.00028 -0.00097 -0.01219 -0.01332 2.94399 D10 0.05708 -0.00162 0.00081 -0.02636 -0.02558 0.03150 D11 -0.02331 0.00226 0.00141 0.04628 0.04779 0.02447 D12 -3.03114 0.00058 -0.00019 0.02274 0.02252 -3.00862 D13 3.02455 0.00111 0.00235 -0.01600 -0.01362 3.01094 D14 0.01673 -0.00057 0.00075 -0.03954 -0.03889 -0.02216 D15 -1.28869 0.00087 0.00239 -0.02043 -0.01824 -1.30693 D16 1.82230 0.00140 0.00227 0.01086 0.01303 1.83533 D17 0.27692 0.00009 -0.00220 0.04352 0.04134 0.31826 D18 -2.89527 0.00062 -0.00231 0.07481 0.07260 -2.82267 D19 -3.09566 0.00145 -0.00362 0.05541 0.05170 -3.04396 D20 0.01533 0.00198 -0.00374 0.08670 0.08297 0.09830 D21 0.00859 0.00169 0.00327 0.01550 0.01882 0.02741 D22 -3.10304 0.00075 0.00023 0.01479 0.01506 -3.08798 D23 -3.10132 0.00109 0.00338 -0.01698 -0.01355 -3.11487 D24 0.07024 0.00015 0.00034 -0.01769 -0.01732 0.05293 D25 0.01092 -0.00044 -0.00009 -0.02086 -0.02098 -0.01006 D26 -3.13820 -0.00030 0.00131 -0.02558 -0.02431 3.12068 D27 3.11948 0.00020 -0.00020 0.01293 0.01276 3.13225 D28 -0.02964 0.00035 0.00120 0.00821 0.00944 -0.02020 D29 -0.30340 -0.00087 -0.00236 -0.04201 -0.04427 -0.34766 D30 3.05890 -0.00055 0.00180 -0.04279 -0.04100 3.01790 D31 2.80908 0.00002 0.00060 -0.04136 -0.04064 2.76844 D32 -0.11181 0.00034 0.00476 -0.04214 -0.03738 -0.14919 D33 3.12659 0.00063 0.00105 0.00905 0.01008 3.13666 D34 0.00439 0.00024 0.00122 -0.00178 -0.00058 0.00381 D35 0.01611 -0.00028 -0.00214 0.00838 0.00627 0.02238 D36 -3.10609 -0.00067 -0.00196 -0.00244 -0.00439 -3.11047 D37 0.31956 -0.00037 0.00012 0.01363 0.01361 0.33317 D38 -2.96000 0.00132 0.00169 0.03853 0.04009 -2.91991 D39 -3.05293 -0.00068 -0.00424 0.01480 0.01054 -3.04239 D40 -0.04930 0.00101 -0.00267 0.03970 0.03702 -0.01228 Item Value Threshold Converged? Maximum Force 0.010584 0.000450 NO RMS Force 0.002409 0.000300 NO Maximum Displacement 0.198393 0.001800 NO RMS Displacement 0.042010 0.001200 NO Predicted change in Energy=-1.294988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.370667 -2.325492 -1.340875 2 8 0 -4.003044 -3.582312 -1.491569 3 8 0 -3.536630 -1.010466 -1.896176 4 6 0 -4.941742 0.060489 -0.010429 5 6 0 -3.783905 0.563255 -0.528480 6 6 0 -2.463877 0.194091 0.027289 7 6 0 -2.431298 -1.035878 0.865551 8 6 0 -3.709313 -1.759272 1.012847 9 6 0 -4.902008 -1.144270 0.770840 10 1 0 -1.406146 1.833442 -0.843771 11 1 0 -5.905824 0.468086 -0.296361 12 1 0 -3.805722 1.407022 -1.220208 13 6 0 -1.381876 0.945125 -0.227814 14 6 0 -1.325097 -1.469460 1.489177 15 1 0 -3.667488 -2.724060 1.525584 16 1 0 -5.845021 -1.601671 1.070970 17 1 0 -1.296541 -2.358188 2.101891 18 1 0 -0.398583 0.732699 0.167089 19 1 0 -0.372302 -0.963710 1.438353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414993 0.000000 3 O 1.437079 2.644927 0.000000 4 C 3.151391 4.042886 2.584052 0.000000 5 C 3.029127 4.261606 2.099604 1.364455 0.000000 6 C 3.007066 4.351688 2.510275 2.481751 1.479066 7 C 2.722836 3.809295 2.974818 2.876055 2.515968 8 C 2.444442 3.111568 3.008812 2.424357 2.788438 9 C 2.863500 3.445385 2.999189 1.436456 2.419511 10 H 4.626358 6.041019 3.705986 4.042062 2.714133 11 H 3.914347 4.631935 3.218479 1.085056 2.136698 12 H 3.759720 5.000602 2.524598 2.137114 1.091286 13 C 3.986368 5.381941 3.354211 3.674572 2.450707 14 C 3.595323 4.529944 4.069665 4.203532 3.774733 15 H 2.909218 3.154744 3.829095 3.425897 3.878037 16 H 3.530346 3.725913 3.805542 2.179016 3.390184 17 H 4.019416 4.662252 4.776912 4.857919 4.651952 18 H 4.523248 5.861962 4.140414 4.596049 3.460192 19 H 4.309148 5.350122 4.597200 4.901809 4.223635 6 7 8 9 10 6 C 0.000000 7 C 1.488815 0.000000 8 C 2.517551 1.475913 0.000000 9 C 2.878986 2.474900 1.363568 0.000000 10 H 2.136589 3.493668 4.653945 4.867730 0.000000 11 H 3.467971 3.960338 3.391137 2.178591 4.734021 12 H 2.197270 3.493879 3.875725 3.416900 2.466070 13 C 1.341587 2.494215 3.777561 4.213575 1.081248 14 C 2.490249 1.341858 2.448544 3.662793 4.044549 15 H 3.494163 2.194030 1.093373 2.142292 5.612338 16 H 3.968144 3.466385 2.142304 1.090214 5.930417 17 H 3.490096 2.136518 2.714071 4.030470 5.124324 18 H 2.138944 2.783459 4.229203 4.916133 1.802403 19 H 2.776021 2.138405 3.456821 4.582184 3.755128 11 12 13 14 15 11 H 0.000000 12 H 2.479017 0.000000 13 C 4.549546 2.659553 0.000000 14 C 5.284438 4.665663 2.963360 0.000000 15 H 4.303421 4.962290 4.664906 2.657469 0.000000 16 H 2.481368 4.296565 5.300252 4.541155 2.491602 17 H 5.914805 5.613299 4.043103 1.079847 2.467261 18 H 5.533038 3.740040 1.080712 2.730540 4.947770 19 H 5.973202 4.947392 2.727455 1.079900 3.736935 16 17 18 19 16 H 0.000000 17 H 4.724805 0.000000 18 H 5.994161 3.755445 0.000000 19 H 5.522012 1.799740 2.120049 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 16 0 -1.389458 -0.334370 -0.739300 2 8 0 -2.717762 -0.709810 -0.428078 3 8 0 -0.732605 0.856454 -1.203714 4 6 0 0.094757 1.782912 1.062224 5 6 0 0.866818 1.562237 -0.040936 6 6 0 1.522350 0.257630 -0.277396 7 6 0 0.974658 -0.894743 0.489834 8 6 0 -0.177604 -0.606862 1.366039 9 6 0 -0.454001 0.663813 1.776287 10 1 0 2.937512 0.991303 -1.700087 11 1 0 -0.232264 2.783586 1.325007 12 1 0 1.194644 2.395529 -0.664683 13 6 0 2.546700 0.154656 -1.137604 14 6 0 1.497182 -2.129327 0.431930 15 1 0 -0.658379 -1.467804 1.838373 16 1 0 -1.168602 0.856529 2.576770 17 1 0 1.106998 -2.967819 0.989386 18 1 0 3.073468 -0.768302 -1.334077 19 1 0 2.355723 -2.388161 -0.169815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4267620 0.9545730 0.8843477 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 346.2852972127 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999107 -0.039168 0.002181 -0.015698 Ang= -4.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.456190469367E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002718936 -0.001143943 -0.007016429 2 8 -0.002411793 -0.000124564 -0.000376072 3 8 0.001121061 -0.009930339 -0.007594023 4 6 -0.001340559 -0.000406530 -0.001948917 5 6 -0.003827053 0.012962718 0.011121468 6 6 0.002049321 -0.000910345 0.000318466 7 6 0.001646612 0.000633187 0.001058129 8 6 0.000078101 0.000906871 0.006901788 9 6 -0.000024974 -0.001339882 -0.001063510 10 1 -0.000072918 -0.000413055 -0.000019021 11 1 -0.001346404 0.000438125 0.000827593 12 1 0.000783955 -0.001936210 -0.002771934 13 6 0.000184006 0.000714999 0.001110459 14 6 0.001167940 -0.000279492 0.000034610 15 1 -0.000096964 0.000692667 -0.000340557 16 1 -0.000469047 0.000142654 -0.000099894 17 1 -0.000064299 0.000217487 0.000089870 18 1 -0.000041316 -0.000140689 -0.000258019 19 1 -0.000054606 -0.000083660 0.000025995 ------------------------------------------------------------------- Cartesian Forces: Max 0.012962718 RMS 0.003280643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012236887 RMS 0.001952718 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.60D-03 DEPred=-1.29D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.4270D+00 8.3525D-01 Trust test= 1.23D+00 RLast= 2.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00949 0.01221 0.01376 0.01717 0.01956 Eigenvalues --- 0.02075 0.02307 0.02419 0.02587 0.02836 Eigenvalues --- 0.02840 0.02848 0.02882 0.03988 0.04802 Eigenvalues --- 0.11222 0.11826 0.15597 0.15778 0.15938 Eigenvalues --- 0.15999 0.16000 0.16001 0.16031 0.19014 Eigenvalues --- 0.20132 0.22638 0.24192 0.24752 0.24990 Eigenvalues --- 0.25133 0.33210 0.33672 0.34787 0.34826 Eigenvalues --- 0.34936 0.34964 0.35872 0.36002 0.36013 Eigenvalues --- 0.36057 0.36088 0.38606 0.52805 0.54936 Eigenvalues --- 0.56418 0.64100 1.13501 1.196761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04376278D-03 EMin= 9.48722937D-03 Quartic linear search produced a step of 0.41971. Iteration 1 RMS(Cart)= 0.05484255 RMS(Int)= 0.00211021 Iteration 2 RMS(Cart)= 0.00237889 RMS(Int)= 0.00023965 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00023965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023965 Iteration 1 RMS(Cart)= 0.00010387 RMS(Int)= 0.00002281 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00002386 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00002409 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67395 0.00123 0.00153 0.00176 0.00328 2.67723 R2 2.71569 -0.00059 0.00394 0.00012 0.00414 2.71983 R3 4.61933 0.00745 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01224 0.00000 0.00000 0.00000 3.96768 R5 2.57845 0.00105 0.00126 0.00326 0.00447 2.58291 R6 2.71451 0.00123 0.00052 0.00060 0.00103 2.71554 R7 2.05046 0.00114 0.00111 0.00346 0.00457 2.05503 R8 2.79503 0.00360 0.00548 0.00665 0.01209 2.80712 R9 2.06223 0.00024 0.00111 0.00028 0.00138 2.06361 R10 2.81345 -0.00077 0.00278 -0.00388 -0.00121 2.81224 R11 2.53523 -0.00001 0.00216 -0.00150 0.00066 2.53589 R12 2.78907 0.00071 0.00175 0.00222 0.00391 2.79298 R13 2.53574 0.00098 0.00389 -0.00071 0.00318 2.53893 R14 2.57677 0.00210 0.00444 0.00160 0.00600 2.58277 R15 2.06618 -0.00077 0.00011 -0.00309 -0.00298 2.06320 R16 2.06021 0.00032 0.00051 0.00119 0.00170 2.06191 R17 2.04326 -0.00033 0.00038 -0.00118 -0.00080 2.04246 R18 2.04225 -0.00010 0.00049 -0.00049 0.00000 2.04225 R19 2.04062 -0.00013 0.00043 -0.00065 -0.00022 2.04039 R20 2.04071 -0.00009 0.00041 -0.00045 -0.00004 2.04068 A1 2.37462 -0.00460 -0.00989 -0.02383 -0.03371 2.34091 A2 2.03506 0.00068 -0.01445 0.01148 -0.00452 2.03054 A3 2.08526 -0.00217 -0.00340 -0.00609 -0.00995 2.07531 A4 2.11238 0.00180 -0.00208 0.01012 0.00791 2.12029 A5 2.07482 0.00037 0.00263 -0.00203 0.00040 2.07522 A6 1.64193 -0.00364 0.01569 -0.00064 0.01483 1.65677 A7 1.52336 0.00312 0.01032 0.00059 0.01065 1.53401 A8 1.74059 -0.00076 -0.03101 -0.03320 -0.06361 1.67698 A9 2.12080 0.00048 -0.00349 0.00248 -0.00134 2.11947 A10 2.10435 0.00126 -0.00034 0.00808 0.00757 2.11192 A11 2.03645 -0.00144 0.00472 -0.00332 0.00114 2.03759 A12 2.02338 0.00133 -0.00033 0.00187 0.00128 2.02467 A13 2.10437 -0.00028 0.00122 0.00048 0.00173 2.10610 A14 2.15543 -0.00105 -0.00071 -0.00235 -0.00303 2.15240 A15 2.02880 -0.00168 -0.00156 -0.00444 -0.00622 2.02258 A16 2.14916 0.00043 0.00028 0.00073 0.00112 2.15028 A17 2.10492 0.00126 0.00132 0.00369 0.00512 2.11004 A18 2.11604 0.00103 -0.00401 0.00415 0.00006 2.11610 A19 2.03328 -0.00044 0.00258 -0.00109 0.00153 2.03481 A20 2.11142 -0.00059 0.00111 -0.00230 -0.00116 2.11026 A21 2.09324 0.00105 0.00254 0.00180 0.00412 2.09736 A22 2.06881 -0.00093 0.00061 -0.00452 -0.00386 2.06496 A23 2.11589 -0.00005 -0.00198 0.00154 -0.00040 2.11549 A24 2.15333 -0.00017 0.00014 -0.00142 -0.00134 2.15199 A25 2.15830 0.00008 0.00015 0.00051 0.00061 2.15891 A26 1.97151 0.00009 -0.00030 0.00110 0.00073 1.97224 A27 2.15488 -0.00005 0.00058 -0.00077 -0.00020 2.15468 A28 2.15814 0.00008 0.00057 0.00011 0.00068 2.15881 A29 1.97014 -0.00003 -0.00110 0.00059 -0.00053 1.96961 D1 2.18991 -0.00227 -0.05417 -0.07052 -0.12468 2.06523 D2 -1.08337 0.00158 -0.00222 0.07934 0.07677 -1.00660 D3 1.03571 0.00227 -0.00606 0.08186 0.07612 1.11183 D4 3.07095 0.00131 -0.00026 0.07750 0.07727 -3.13496 D5 1.20257 0.00143 -0.00994 0.00569 -0.00480 1.19777 D6 -0.35616 -0.00004 -0.03168 0.00522 -0.02629 -0.38244 D7 3.01454 -0.00147 -0.03682 -0.03218 -0.06916 2.94538 D8 -1.78047 0.00145 0.01614 -0.00880 0.00686 -1.77361 D9 2.94399 -0.00003 -0.00559 -0.00926 -0.01462 2.92937 D10 0.03150 -0.00145 -0.01074 -0.04667 -0.05750 -0.02600 D11 0.02447 0.00092 0.02006 -0.01412 0.00590 0.03038 D12 -3.00862 0.00028 0.00945 -0.00211 0.00738 -3.00124 D13 3.01094 0.00104 -0.00572 0.00117 -0.00474 3.00620 D14 -0.02216 0.00040 -0.01632 0.01319 -0.00326 -0.02542 D15 -1.30693 0.00194 -0.00765 0.01137 0.00440 -1.30253 D16 1.83533 0.00190 0.00547 0.00392 0.00999 1.84532 D17 0.31826 -0.00042 0.01735 0.01094 0.02829 0.34655 D18 -2.82267 -0.00046 0.03047 0.00350 0.03388 -2.78878 D19 -3.04396 0.00128 0.02170 0.04836 0.07026 -2.97370 D20 0.09830 0.00124 0.03482 0.04092 0.07585 0.17414 D21 0.02741 0.00098 0.00790 -0.01598 -0.00793 0.01948 D22 -3.08798 0.00038 0.00632 -0.01527 -0.00892 -3.09690 D23 -3.11487 0.00102 -0.00569 -0.00829 -0.01368 -3.12855 D24 0.05293 0.00042 -0.00727 -0.00758 -0.01467 0.03826 D25 -0.01006 -0.00017 -0.00881 -0.00689 -0.01564 -0.02570 D26 3.12068 0.00026 -0.01020 0.01663 0.00649 3.12717 D27 3.13225 -0.00022 0.00536 -0.01492 -0.00962 3.12262 D28 -0.02020 0.00021 0.00396 0.00860 0.01250 -0.00770 D29 -0.34766 -0.00039 -0.01858 0.00755 -0.01113 -0.35880 D30 3.01790 -0.00031 -0.01721 0.00416 -0.01311 3.00479 D31 2.76844 0.00018 -0.01706 0.00681 -0.01023 2.75821 D32 -0.14919 0.00026 -0.01569 0.00343 -0.01220 -0.16139 D33 3.13666 0.00012 0.00423 -0.00932 -0.00503 3.13164 D34 0.00381 0.00028 -0.00024 0.00106 0.00088 0.00469 D35 0.02238 -0.00047 0.00263 -0.00846 -0.00590 0.01648 D36 -3.11047 -0.00030 -0.00184 0.00192 0.00001 -3.11046 D37 0.33317 -0.00025 0.00571 0.00841 0.01421 0.34737 D38 -2.91991 0.00035 0.01683 -0.00432 0.01248 -2.90743 D39 -3.04239 -0.00030 0.00442 0.01215 0.01662 -3.02577 D40 -0.01228 0.00030 0.01554 -0.00058 0.01489 0.00261 Item Value Threshold Converged? Maximum Force 0.004602 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.383545 0.001800 NO RMS Displacement 0.054941 0.001200 NO Predicted change in Energy=-7.349398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.427656 -2.348537 -1.356198 2 8 0 -4.206008 -3.523652 -1.499023 3 8 0 -3.503793 -1.022623 -1.910863 4 6 0 -4.935640 0.045846 -0.019424 5 6 0 -3.775714 0.545790 -0.541748 6 6 0 -2.452380 0.197517 0.036264 7 6 0 -2.409208 -1.032134 0.873376 8 6 0 -3.683966 -1.768489 1.004553 9 6 0 -4.882961 -1.158879 0.762137 10 1 0 -1.407716 1.853653 -0.816652 11 1 0 -5.905964 0.443471 -0.307457 12 1 0 -3.792311 1.346173 -1.284455 13 6 0 -1.379743 0.970074 -0.194809 14 6 0 -1.301152 -1.452935 1.506028 15 1 0 -3.638770 -2.738606 1.503403 16 1 0 -5.823925 -1.622843 1.061890 17 1 0 -1.267503 -2.339437 2.121492 18 1 0 -0.398275 0.770226 0.211048 19 1 0 -0.354401 -0.935186 1.464346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416731 0.000000 3 O 1.439270 2.630183 0.000000 4 C 3.129545 3.932289 2.601798 0.000000 5 C 3.026814 4.202605 2.099604 1.366819 0.000000 6 C 3.061455 4.390833 2.526958 2.488510 1.485464 7 C 2.782293 3.881293 2.991688 2.888251 2.521856 8 C 2.444442 3.101777 3.014702 2.430438 2.784844 9 C 2.832056 3.341147 3.010913 1.437001 2.414955 10 H 4.693577 6.100121 3.723413 4.043512 2.719098 11 H 3.877780 4.477471 3.238945 1.087473 2.145537 12 H 3.713355 4.892073 2.467149 2.144377 1.092018 13 C 4.068900 5.466472 3.380425 3.678228 2.457856 14 C 3.676474 4.664374 4.088024 4.216971 3.783086 15 H 2.893793 3.154777 3.823614 3.428418 3.871518 16 H 3.480788 3.576172 3.818447 2.177800 3.386708 17 H 4.093980 4.810957 4.795298 4.871173 4.659239 18 H 4.621698 5.988368 4.166660 4.600600 3.467588 19 H 4.404307 5.506050 4.617180 4.914442 4.233566 6 7 8 9 10 6 C 0.000000 7 C 1.488174 0.000000 8 C 2.513875 1.477984 0.000000 9 C 2.876530 2.479495 1.366741 0.000000 10 H 2.135785 3.490981 4.649518 4.862639 0.000000 11 H 3.479350 3.974806 3.398738 2.181305 4.741533 12 H 2.204342 3.496506 3.866836 3.413699 2.482473 13 C 1.341935 2.491918 3.774605 4.209599 1.080825 14 C 2.491892 1.343543 2.455372 3.670041 4.042242 15 H 3.490105 2.195633 1.091797 2.143135 5.607950 16 H 3.966476 3.470558 2.145676 1.091113 5.926032 17 H 3.491167 2.137832 2.722651 4.038949 5.121948 18 H 2.139601 2.780473 4.227351 4.912999 1.802485 19 H 2.779200 2.140298 3.462919 4.588136 3.753671 11 12 13 14 15 11 H 0.000000 12 H 2.497383 0.000000 13 C 4.558144 2.673810 0.000000 14 C 5.299941 4.672009 2.961418 0.000000 15 H 4.306391 4.947843 4.662771 2.667848 0.000000 16 H 2.480221 4.295096 5.296534 4.547703 2.492944 17 H 5.929561 5.617727 4.041128 1.079729 2.482796 18 H 5.541684 3.753362 1.080713 2.726647 4.948019 19 H 5.988308 4.957795 2.726562 1.079879 3.747122 16 17 18 19 16 H 0.000000 17 H 4.732573 0.000000 18 H 5.990692 3.751714 0.000000 19 H 5.527254 1.799310 2.116863 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 16 0 -1.406133 -0.325214 -0.773266 2 8 0 -2.738561 -0.656199 -0.423679 3 8 0 -0.747775 0.890305 -1.173986 4 6 0 -0.009125 1.664197 1.197689 5 6 0 0.782838 1.580087 0.086871 6 6 0 1.533699 0.340011 -0.237200 7 6 0 1.043821 -0.907334 0.409957 8 6 0 -0.145505 -0.761174 1.275161 9 6 0 -0.499463 0.452466 1.794555 10 1 0 2.936600 1.279206 -1.545389 11 1 0 -0.401931 2.617172 1.544302 12 1 0 1.024699 2.468608 -0.500100 13 6 0 2.591442 0.376100 -1.062225 14 6 0 1.644133 -2.099670 0.258066 15 1 0 -0.593891 -1.683656 1.649323 16 1 0 -1.235498 0.531437 2.596144 17 1 0 1.297446 -3.005386 0.732726 18 1 0 3.179945 -0.492618 -1.320943 19 1 0 2.530408 -2.252287 -0.339732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4596062 0.9352258 0.8694123 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8858832276 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998820 -0.044340 0.002012 -0.019698 Ang= -5.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369941384344E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003347118 -0.000590301 -0.006126926 2 8 -0.002222134 -0.000842910 -0.000219576 3 8 0.000745111 -0.008848683 -0.005875322 4 6 0.001336886 -0.000916163 -0.002403209 5 6 -0.001668059 0.010024711 0.009697599 6 6 -0.000917165 0.000239383 -0.000793793 7 6 0.000762875 -0.000742313 0.000929413 8 6 -0.000671273 0.002617221 0.005047173 9 6 0.001328581 -0.000635639 0.000075150 10 1 -0.000135721 0.000131462 0.000333209 11 1 0.000395664 0.000048056 0.000903622 12 1 0.000621284 -0.000889678 -0.000266100 13 6 -0.000826586 -0.000474374 -0.000530954 14 6 -0.001501221 0.000283077 -0.000830390 15 1 0.000000508 0.000440519 0.000376093 16 1 -0.000012682 -0.000050406 -0.000231511 17 1 -0.000160486 0.000143547 -0.000107884 18 1 -0.000226619 0.000115489 0.000182575 19 1 -0.000196081 -0.000052998 -0.000159168 ------------------------------------------------------------------- Cartesian Forces: Max 0.010024711 RMS 0.002713052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010806798 RMS 0.001515523 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -8.62D-04 DEPred=-7.35D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.4270D+00 7.5816D-01 Trust test= 1.17D+00 RLast= 2.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00839 0.01235 0.01391 0.01704 0.01970 Eigenvalues --- 0.02050 0.02208 0.02418 0.02602 0.02835 Eigenvalues --- 0.02839 0.02852 0.02932 0.03834 0.04806 Eigenvalues --- 0.11063 0.11974 0.15600 0.15677 0.15919 Eigenvalues --- 0.15999 0.16000 0.16001 0.16035 0.18461 Eigenvalues --- 0.20013 0.22428 0.23130 0.24391 0.25000 Eigenvalues --- 0.25343 0.33261 0.33696 0.34806 0.34823 Eigenvalues --- 0.34951 0.34980 0.35965 0.36005 0.36022 Eigenvalues --- 0.36076 0.36093 0.40467 0.52678 0.55240 Eigenvalues --- 0.56450 0.71798 1.13530 1.199011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86788124D-04 EMin= 8.39221149D-03 Quartic linear search produced a step of 0.34589. Iteration 1 RMS(Cart)= 0.03246640 RMS(Int)= 0.00093940 Iteration 2 RMS(Cart)= 0.00106213 RMS(Int)= 0.00012566 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00012566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012566 Iteration 1 RMS(Cart)= 0.00005516 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67723 0.00194 0.00114 0.00210 0.00324 2.68047 R2 2.71983 -0.00015 0.00143 0.00050 0.00198 2.72180 R3 4.61933 0.00620 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01081 0.00000 0.00000 0.00000 3.96768 R5 2.58291 -0.00186 0.00155 -0.00391 -0.00240 2.58052 R6 2.71554 -0.00034 0.00036 -0.00093 -0.00062 2.71492 R7 2.05503 -0.00057 0.00158 -0.00204 -0.00046 2.05457 R8 2.80712 -0.00227 0.00418 -0.00676 -0.00259 2.80453 R9 2.06361 -0.00048 0.00048 -0.00134 -0.00086 2.06275 R10 2.81224 -0.00059 -0.00042 0.00043 -0.00004 2.81220 R11 2.53589 -0.00108 0.00023 -0.00103 -0.00080 2.53509 R12 2.79298 -0.00154 0.00135 -0.00380 -0.00248 2.79050 R13 2.53893 -0.00217 0.00110 -0.00298 -0.00188 2.53705 R14 2.58277 -0.00164 0.00207 -0.00233 -0.00028 2.58249 R15 2.06320 -0.00022 -0.00103 -0.00030 -0.00133 2.06187 R16 2.06191 -0.00003 0.00059 0.00001 0.00060 2.06250 R17 2.04246 -0.00008 -0.00028 0.00000 -0.00028 2.04218 R18 2.04225 -0.00016 0.00000 -0.00031 -0.00031 2.04194 R19 2.04039 -0.00018 -0.00008 -0.00035 -0.00043 2.03996 R20 2.04068 -0.00019 -0.00001 -0.00038 -0.00039 2.04028 A1 2.34091 -0.00290 -0.01166 -0.01338 -0.02504 2.31586 A2 2.03054 0.00097 -0.00156 0.00624 0.00385 2.03439 A3 2.07531 -0.00013 -0.00344 0.00074 -0.00275 2.07255 A4 2.12029 0.00039 0.00273 0.00164 0.00439 2.12467 A5 2.07522 -0.00021 0.00014 -0.00089 -0.00077 2.07445 A6 1.65677 -0.00177 0.00513 -0.00581 -0.00086 1.65590 A7 1.53401 0.00068 0.00368 0.00010 0.00359 1.53760 A8 1.67698 0.00043 -0.02200 -0.00706 -0.02872 1.64826 A9 2.11947 0.00025 -0.00046 0.00035 -0.00015 2.11932 A10 2.11192 0.00059 0.00262 0.00380 0.00613 2.11804 A11 2.03759 -0.00071 0.00040 -0.00187 -0.00176 2.03583 A12 2.02467 0.00027 0.00044 0.00080 0.00121 2.02588 A13 2.10610 -0.00081 0.00060 -0.00349 -0.00292 2.10318 A14 2.15240 0.00054 -0.00105 0.00262 0.00154 2.15394 A15 2.02258 -0.00034 -0.00215 0.00038 -0.00181 2.02077 A16 2.15028 0.00049 0.00039 0.00158 0.00199 2.15227 A17 2.11004 -0.00015 0.00177 -0.00190 -0.00011 2.10993 A18 2.11610 0.00015 0.00002 -0.00050 -0.00048 2.11562 A19 2.03481 -0.00012 0.00053 -0.00094 -0.00044 2.03437 A20 2.11026 -0.00004 -0.00040 -0.00070 -0.00113 2.10913 A21 2.09736 -0.00003 0.00142 0.00048 0.00188 2.09924 A22 2.06496 -0.00005 -0.00133 0.00010 -0.00123 2.06373 A23 2.11549 0.00008 -0.00014 0.00010 -0.00004 2.11545 A24 2.15199 -0.00003 -0.00046 0.00010 -0.00043 2.15157 A25 2.15891 -0.00006 0.00021 -0.00027 -0.00013 2.15878 A26 1.97224 0.00009 0.00025 0.00040 0.00058 1.97282 A27 2.15468 -0.00011 -0.00007 -0.00045 -0.00053 2.15415 A28 2.15881 -0.00008 0.00023 -0.00048 -0.00025 2.15856 A29 1.96961 0.00020 -0.00018 0.00101 0.00082 1.97043 D1 2.06523 -0.00167 -0.04313 -0.04966 -0.09279 1.97244 D2 -1.00660 0.00041 0.02655 0.00378 0.03033 -0.97627 D3 1.11183 0.00070 0.02633 0.00409 0.03045 1.14228 D4 -3.13496 0.00005 0.02673 0.00213 0.02879 -3.10616 D5 1.19777 0.00009 -0.00166 -0.00047 -0.00244 1.19533 D6 -0.38244 0.00036 -0.00909 0.00293 -0.00612 -0.38856 D7 2.94538 -0.00040 -0.02392 -0.01171 -0.03583 2.90955 D8 -1.77361 -0.00019 0.00237 -0.01051 -0.00835 -1.78196 D9 2.92937 0.00008 -0.00506 -0.00711 -0.01203 2.91734 D10 -0.02600 -0.00068 -0.01989 -0.02176 -0.04174 -0.06774 D11 0.03038 -0.00001 0.00204 0.00023 0.00223 0.03261 D12 -3.00124 -0.00011 0.00255 -0.00672 -0.00414 -3.00538 D13 3.00620 0.00032 -0.00164 0.01025 0.00849 3.01469 D14 -0.02542 0.00022 -0.00113 0.00330 0.00212 -0.02330 D15 -1.30253 0.00120 0.00152 0.00454 0.00642 -1.29611 D16 1.84532 0.00122 0.00346 0.01675 0.02049 1.86581 D17 0.34655 -0.00046 0.00979 -0.00220 0.00759 0.35415 D18 -2.78878 -0.00044 0.01172 0.01000 0.02167 -2.76712 D19 -2.97370 0.00039 0.02430 0.01242 0.03678 -2.93693 D20 0.17414 0.00041 0.02623 0.02463 0.05085 0.22499 D21 0.01948 0.00029 -0.00274 -0.00146 -0.00415 0.01533 D22 -3.09690 0.00012 -0.00308 -0.00441 -0.00749 -3.10439 D23 -3.12855 0.00026 -0.00473 -0.01405 -0.01869 3.13594 D24 0.03826 0.00009 -0.00507 -0.01700 -0.02203 0.01623 D25 -0.02570 0.00030 -0.00541 0.00805 0.00268 -0.02302 D26 3.12717 -0.00023 0.00224 -0.01811 -0.01583 3.11134 D27 3.12262 0.00033 -0.00333 0.02119 0.01782 3.14045 D28 -0.00770 -0.00021 0.00432 -0.00497 -0.00068 -0.00838 D29 -0.35880 0.00005 -0.00385 0.00494 0.00102 -0.35777 D30 3.00479 0.00014 -0.00453 0.01566 0.01110 3.01589 D31 2.75821 0.00023 -0.00354 0.00787 0.00431 2.76252 D32 -0.16139 0.00032 -0.00422 0.01859 0.01439 -0.14700 D33 3.13164 0.00006 -0.00174 0.00278 0.00107 3.13271 D34 0.00469 0.00000 0.00030 -0.00332 -0.00299 0.00170 D35 0.01648 -0.00012 -0.00204 -0.00035 -0.00242 0.01407 D36 -3.11046 -0.00018 0.00000 -0.00645 -0.00648 -3.11694 D37 0.34737 -0.00018 0.00491 -0.00442 0.00056 0.34794 D38 -2.90743 -0.00009 0.00432 0.00273 0.00706 -2.90038 D39 -3.02577 -0.00029 0.00575 -0.01563 -0.00985 -3.03562 D40 0.00261 -0.00020 0.00515 -0.00848 -0.00336 -0.00075 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.212469 0.001800 NO RMS Displacement 0.032343 0.001200 NO Predicted change in Energy=-2.080590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.448937 -2.367438 -1.362058 2 8 0 -4.318442 -3.482171 -1.477478 3 8 0 -3.487758 -1.037428 -1.913486 4 6 0 -4.926290 0.035430 -0.031970 5 6 0 -3.766793 0.535880 -0.551437 6 6 0 -2.446324 0.196693 0.034945 7 6 0 -2.398837 -1.032498 0.872458 8 6 0 -3.670068 -1.773164 0.998713 9 6 0 -4.870009 -1.167995 0.750742 10 1 0 -1.420282 1.878911 -0.787094 11 1 0 -5.898080 0.431625 -0.316093 12 1 0 -3.776710 1.311616 -1.319317 13 6 0 -1.383555 0.987264 -0.177604 14 6 0 -1.291452 -1.451029 1.505681 15 1 0 -3.624382 -2.737656 1.506798 16 1 0 -5.810534 -1.632179 1.052679 17 1 0 -1.257080 -2.338005 2.120021 18 1 0 -0.406327 0.804428 0.245692 19 1 0 -0.345227 -0.932854 1.462716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418446 0.000000 3 O 1.440315 2.618569 0.000000 4 C 3.118570 3.851297 2.600096 0.000000 5 C 3.031071 4.160120 2.099604 1.365552 0.000000 6 C 3.087332 4.396167 2.530618 2.486105 1.484092 7 C 2.806749 3.899741 2.991197 2.889028 2.521624 8 C 2.444442 3.077761 3.009227 2.431339 2.782805 9 C 2.814610 3.259540 3.004293 1.436676 2.411628 10 H 4.741045 6.133282 3.748099 4.032459 2.713923 11 H 3.863560 4.377428 3.243368 1.087232 2.146775 12 H 3.693874 4.826891 2.440192 2.146497 1.091561 13 C 4.113728 5.502643 3.397107 3.671262 2.454245 14 C 3.703846 4.710355 4.084792 4.217343 3.782440 15 H 2.897960 3.153081 3.822013 3.428232 3.869451 16 H 3.456689 3.471384 3.814073 2.176986 3.383865 17 H 4.114605 4.860355 4.789217 4.871073 4.657741 18 H 4.680071 6.053832 4.189236 4.593312 3.464139 19 H 4.435132 5.561492 4.613586 4.915058 4.233333 6 7 8 9 10 6 C 0.000000 7 C 1.488151 0.000000 8 C 2.511321 1.476671 0.000000 9 C 2.872105 2.477875 1.366593 0.000000 10 H 2.135033 3.491129 4.646320 4.852751 0.000000 11 H 3.477506 3.975049 3.399095 2.180334 4.729393 12 H 2.201592 3.492461 3.860117 3.410120 2.481500 13 C 1.341513 2.492562 3.772509 4.202657 1.080676 14 C 2.492344 1.342550 2.453284 3.668257 4.044986 15 H 3.487775 2.193607 1.091092 2.141738 5.606486 16 H 3.962129 3.468685 2.145783 1.091430 5.914966 17 H 3.490921 2.136438 2.720090 4.036967 5.124483 18 H 2.139005 2.781587 4.226467 4.906117 1.802571 19 H 2.780110 2.139076 3.460634 4.586485 3.758113 11 12 13 14 15 11 H 0.000000 12 H 2.506203 0.000000 13 C 4.550698 2.671311 0.000000 14 C 5.299460 4.667904 2.964322 0.000000 15 H 4.305459 4.940317 4.661925 2.664202 0.000000 16 H 2.478001 4.292870 5.288971 4.545342 2.491498 17 H 5.928270 5.612247 4.043821 1.079500 2.477878 18 H 5.532986 3.750463 1.080548 2.730953 4.949002 19 H 5.988334 4.955041 2.730500 1.079672 3.743275 16 17 18 19 16 H 0.000000 17 H 4.729836 0.000000 18 H 5.982786 3.756563 0.000000 19 H 5.525103 1.799436 2.122035 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 16 0 -1.413139 -0.318457 -0.799541 2 8 0 -2.743390 -0.607302 -0.400810 3 8 0 -0.745782 0.905912 -1.160184 4 6 0 -0.053038 1.601178 1.247556 5 6 0 0.754197 1.577657 0.146397 6 6 0 1.538629 0.369992 -0.212408 7 6 0 1.066527 -0.914298 0.372666 8 6 0 -0.137971 -0.828549 1.222599 9 6 0 -0.525174 0.355258 1.784962 10 1 0 2.959702 1.403174 -1.425442 11 1 0 -0.466744 2.529548 1.633627 12 1 0 0.963241 2.484497 -0.424082 13 6 0 2.619403 0.469470 -1.000880 14 6 0 1.690917 -2.086819 0.178317 15 1 0 -0.566161 -1.774113 1.558819 16 1 0 -1.270554 0.385801 2.581640 17 1 0 1.354517 -3.018079 0.608330 18 1 0 3.242711 -0.370437 -1.272224 19 1 0 2.585954 -2.197293 -0.415314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4822062 0.9298993 0.8637960 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 346.0316665438 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 -0.020703 0.002586 -0.006297 Ang= -2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.346406944703E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002645997 -0.000712773 -0.005295696 2 8 -0.001805619 -0.001482696 -0.000439165 3 8 0.001161280 -0.008221692 -0.006049561 4 6 0.000159314 -0.001034916 -0.001325346 5 6 -0.000825205 0.008971792 0.006653774 6 6 -0.000562929 0.000325047 0.000381900 7 6 0.000397995 -0.000488158 -0.000643912 8 6 -0.000942963 0.002427227 0.005367026 9 6 0.000295350 0.000121921 0.001226422 10 1 0.000074480 -0.000071166 -0.000172120 11 1 0.000393043 -0.000008568 0.000402948 12 1 0.000097495 0.000397457 0.000515391 13 6 -0.000480554 0.000208809 0.000356888 14 6 -0.000445983 -0.000012223 -0.000632268 15 1 -0.000005510 -0.000141283 0.000207161 16 1 -0.000014284 -0.000264356 -0.000444699 17 1 -0.000075077 0.000081057 0.000082240 18 1 0.000003157 -0.000143159 -0.000183275 19 1 -0.000069985 0.000047680 -0.000007708 ------------------------------------------------------------------- Cartesian Forces: Max 0.008971792 RMS 0.002353871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010758807 RMS 0.001388243 Search for a local minimum. Step number 7 out of a maximum of 99 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 5 6 7 DE= -2.35D-04 DEPred=-2.08D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.4270D+00 4.5757D-01 Trust test= 1.13D+00 RLast= 1.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00653 0.01366 0.01414 0.01710 0.01966 Eigenvalues --- 0.02146 0.02414 0.02544 0.02611 0.02830 Eigenvalues --- 0.02840 0.02854 0.03132 0.03701 0.04725 Eigenvalues --- 0.10107 0.12086 0.15570 0.15721 0.15951 Eigenvalues --- 0.15999 0.16000 0.16013 0.16032 0.18209 Eigenvalues --- 0.20006 0.21882 0.22816 0.24853 0.25004 Eigenvalues --- 0.25448 0.33227 0.33770 0.34818 0.34862 Eigenvalues --- 0.34959 0.35041 0.35954 0.36005 0.36011 Eigenvalues --- 0.36080 0.36085 0.40343 0.52870 0.55227 Eigenvalues --- 0.56454 0.70460 1.13964 1.194481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.57326078D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15528 -0.15528 Iteration 1 RMS(Cart)= 0.02076838 RMS(Int)= 0.00029355 Iteration 2 RMS(Cart)= 0.00036031 RMS(Int)= 0.00005255 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005255 Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68047 0.00231 0.00050 0.00204 0.00255 2.68302 R2 2.72180 0.00072 0.00031 -0.00030 0.00003 2.72183 R3 4.61933 0.00604 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01076 0.00000 0.00000 0.00000 3.96768 R5 2.58052 -0.00019 -0.00037 0.00044 0.00007 2.58059 R6 2.71492 -0.00012 -0.00010 0.00162 0.00153 2.71645 R7 2.05457 -0.00046 -0.00007 -0.00056 -0.00063 2.05394 R8 2.80453 -0.00117 -0.00040 0.00060 0.00019 2.80472 R9 2.06275 -0.00008 -0.00013 0.00021 0.00008 2.06283 R10 2.81220 -0.00053 -0.00001 0.00050 0.00045 2.81265 R11 2.53509 -0.00032 -0.00012 0.00093 0.00080 2.53590 R12 2.79050 -0.00032 -0.00039 0.00167 0.00126 2.79176 R13 2.53705 -0.00079 -0.00029 0.00081 0.00052 2.53757 R14 2.58249 -0.00081 -0.00004 0.00022 0.00017 2.58266 R15 2.06187 0.00022 -0.00021 0.00058 0.00038 2.06224 R16 2.06250 0.00000 0.00009 0.00038 0.00048 2.06298 R17 2.04218 0.00004 -0.00004 0.00004 0.00000 2.04218 R18 2.04194 -0.00004 -0.00005 -0.00006 -0.00011 2.04183 R19 2.03996 -0.00002 -0.00007 0.00010 0.00003 2.03999 R20 2.04028 -0.00004 -0.00006 0.00011 0.00005 2.04033 A1 2.31586 -0.00150 -0.00389 -0.00837 -0.01226 2.30360 A2 2.03439 0.00102 0.00060 0.01339 0.01365 2.04804 A3 2.07255 0.00015 -0.00043 0.00131 0.00083 2.07338 A4 2.12467 0.00002 0.00068 0.00171 0.00238 2.12705 A5 2.07445 -0.00013 -0.00012 -0.00106 -0.00121 2.07324 A6 1.65590 -0.00077 -0.00013 -0.00651 -0.00673 1.64918 A7 1.53760 -0.00042 0.00056 -0.00548 -0.00500 1.53260 A8 1.64826 0.00102 -0.00446 0.00588 0.00155 1.64981 A9 2.11932 0.00019 -0.00002 0.00065 0.00061 2.11993 A10 2.11804 0.00012 0.00095 0.00125 0.00215 2.12019 A11 2.03583 -0.00027 -0.00027 -0.00095 -0.00127 2.03456 A12 2.02588 -0.00010 0.00019 0.00048 0.00058 2.02645 A13 2.10318 -0.00016 -0.00045 -0.00041 -0.00084 2.10233 A14 2.15394 0.00027 0.00024 0.00011 0.00037 2.15432 A15 2.02077 0.00007 -0.00028 0.00034 -0.00004 2.02073 A16 2.15227 -0.00006 0.00031 -0.00045 -0.00009 2.15218 A17 2.10993 -0.00001 -0.00002 0.00007 0.00010 2.11003 A18 2.11562 0.00027 -0.00007 0.00308 0.00295 2.11857 A19 2.03437 -0.00011 -0.00007 -0.00082 -0.00088 2.03349 A20 2.10913 -0.00013 -0.00018 -0.00064 -0.00080 2.10833 A21 2.09924 -0.00043 0.00029 -0.00061 -0.00036 2.09888 A22 2.06373 0.00021 -0.00019 -0.00107 -0.00127 2.06246 A23 2.11545 0.00018 -0.00001 0.00054 0.00052 2.11597 A24 2.15157 0.00006 -0.00007 0.00040 0.00031 2.15187 A25 2.15878 -0.00007 -0.00002 -0.00012 -0.00016 2.15862 A26 1.97282 0.00000 0.00009 -0.00020 -0.00013 1.97269 A27 2.15415 -0.00001 -0.00008 0.00024 0.00015 2.15430 A28 2.15856 -0.00006 -0.00004 -0.00021 -0.00025 2.15831 A29 1.97043 0.00007 0.00013 -0.00005 0.00008 1.97051 D1 1.97244 -0.00020 -0.01441 -0.01740 -0.03181 1.94063 D2 -0.97627 0.00021 0.00471 0.03047 0.03515 -0.94112 D3 1.14228 0.00035 0.00473 0.03060 0.03534 1.17763 D4 -3.10616 0.00005 0.00447 0.02927 0.03372 -3.07244 D5 1.19533 -0.00054 -0.00038 0.00142 0.00092 1.19625 D6 -0.38856 0.00041 -0.00095 0.01179 0.01086 -0.37770 D7 2.90955 0.00020 -0.00556 0.00451 -0.00111 2.90844 D8 -1.78196 -0.00075 -0.00130 -0.01239 -0.01379 -1.79574 D9 2.91734 0.00020 -0.00187 -0.00202 -0.00385 2.91349 D10 -0.06774 -0.00001 -0.00648 -0.00930 -0.01582 -0.08356 D11 0.03261 -0.00043 0.00035 -0.01466 -0.01433 0.01827 D12 -3.00538 0.00001 -0.00064 -0.00239 -0.00303 -3.00841 D13 3.01469 -0.00021 0.00132 -0.00100 0.00025 3.01494 D14 -0.02330 0.00023 0.00033 0.01128 0.01156 -0.01174 D15 -1.29611 0.00104 0.00100 0.01948 0.02061 -1.27550 D16 1.86581 0.00076 0.00318 0.01024 0.01354 1.87935 D17 0.35415 -0.00012 0.00118 0.00851 0.00968 0.36383 D18 -2.76712 -0.00040 0.00336 -0.00072 0.00261 -2.76450 D19 -2.93693 0.00011 0.00571 0.01564 0.02137 -2.91555 D20 0.22499 -0.00017 0.00790 0.00641 0.01430 0.23930 D21 0.01533 -0.00027 -0.00064 -0.02476 -0.02538 -0.01005 D22 -3.10439 -0.00023 -0.00116 -0.02259 -0.02375 -3.12814 D23 3.13594 0.00002 -0.00290 -0.01524 -0.01810 3.11785 D24 0.01623 0.00005 -0.00342 -0.01306 -0.01646 -0.00024 D25 -0.02302 -0.00002 0.00042 -0.00158 -0.00116 -0.02417 D26 3.11134 0.00034 -0.00246 0.01332 0.01087 3.12221 D27 3.14045 -0.00032 0.00277 -0.01152 -0.00876 3.13168 D28 -0.00838 0.00004 -0.00011 0.00338 0.00326 -0.00512 D29 -0.35777 0.00021 0.00016 0.02280 0.02293 -0.33484 D30 3.01589 0.00007 0.00172 0.01525 0.01695 3.03284 D31 2.76252 0.00017 0.00067 0.02067 0.02133 2.78385 D32 -0.14700 0.00003 0.00223 0.01312 0.01535 -0.13164 D33 3.13271 -0.00013 0.00017 -0.00481 -0.00463 3.12808 D34 0.00170 0.00001 -0.00046 -0.00168 -0.00213 -0.00043 D35 0.01407 -0.00009 -0.00038 -0.00253 -0.00291 0.01116 D36 -3.11694 0.00005 -0.00101 0.00060 -0.00041 -3.11736 D37 0.34794 0.00003 0.00009 -0.00292 -0.00282 0.34512 D38 -2.90038 -0.00042 0.00110 -0.01566 -0.01459 -2.91496 D39 -3.03562 0.00018 -0.00153 0.00496 0.00343 -3.03219 D40 -0.00075 -0.00027 -0.00052 -0.00778 -0.00833 -0.00908 Item Value Threshold Converged? Maximum Force 0.002308 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.106336 0.001800 NO RMS Displacement 0.020720 0.001200 NO Predicted change in Energy=-8.326835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.464358 -2.388341 -1.348960 2 8 0 -4.374712 -3.469308 -1.485261 3 8 0 -3.462913 -1.055258 -1.894336 4 6 0 -4.924685 0.027724 -0.047030 5 6 0 -3.763324 0.534523 -0.556170 6 6 0 -2.445956 0.204612 0.042599 7 6 0 -2.394273 -1.030151 0.872052 8 6 0 -3.667339 -1.767527 1.006605 9 6 0 -4.868043 -1.167409 0.749717 10 1 0 -1.425278 1.895527 -0.769667 11 1 0 -5.896823 0.418176 -0.336583 12 1 0 -3.768302 1.301321 -1.333082 13 6 0 -1.387439 1.004242 -0.159716 14 6 0 -1.282166 -1.455438 1.492959 15 1 0 -3.621788 -2.727897 1.522871 16 1 0 -5.809269 -1.634816 1.045345 17 1 0 -1.245438 -2.344065 2.104799 18 1 0 -0.410297 0.823647 0.264594 19 1 0 -0.334682 -0.940131 1.443173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419792 0.000000 3 O 1.440329 2.612730 0.000000 4 C 3.108850 3.821023 2.592714 0.000000 5 C 3.043194 4.155438 2.099604 1.365587 0.000000 6 C 3.113998 4.421781 2.524518 2.486648 1.484191 7 C 2.814722 3.927920 2.965725 2.892542 2.522364 8 C 2.444442 3.099328 2.994089 2.431870 2.784046 9 C 2.804542 3.246112 2.996328 1.437483 2.412948 10 H 4.779640 6.163821 3.758187 4.031965 2.713738 11 H 3.849459 4.329991 3.243689 1.086898 2.147923 12 H 3.702195 4.811424 2.441666 2.147836 1.091603 13 C 4.151809 5.540173 3.399711 3.671293 2.454107 14 C 3.702537 4.742289 4.048403 4.223657 3.783519 15 H 2.896117 3.188329 3.807921 3.428641 3.871153 16 H 3.434981 3.439081 3.805652 2.177111 3.384785 17 H 4.105365 4.893573 4.750926 4.877766 4.659052 18 H 4.716748 6.099839 4.184462 4.594595 3.464107 19 H 4.437138 5.594131 4.575811 4.921948 4.234095 6 7 8 9 10 6 C 0.000000 7 C 1.488389 0.000000 8 C 2.512053 1.477337 0.000000 9 C 2.872101 2.480594 1.366683 0.000000 10 H 2.135593 3.491960 4.647574 4.852086 0.000000 11 H 3.478200 3.978230 3.398831 2.180027 4.729148 12 H 2.200880 3.490893 3.860331 3.412054 2.481991 13 C 1.341938 2.493394 3.773718 4.202112 1.080676 14 C 2.492733 1.342824 2.454178 3.673402 4.045853 15 H 3.489039 2.193787 1.091291 2.141505 5.608604 16 H 3.962431 3.472441 2.146387 1.091682 5.914132 17 H 3.491369 2.136786 2.721034 4.042775 5.125333 18 H 2.139251 2.782397 4.227657 4.906236 1.802446 19 H 2.780201 2.139205 3.461470 4.591721 3.758593 11 12 13 14 15 11 H 0.000000 12 H 2.510689 0.000000 13 C 4.550747 2.670871 0.000000 14 C 5.305914 4.665523 2.965206 0.000000 15 H 4.304780 4.940904 4.663934 2.663433 0.000000 16 H 2.476321 4.294573 5.288608 4.552713 2.491572 17 H 5.935125 5.610054 4.044670 1.079516 2.476490 18 H 5.534239 3.749259 1.080491 2.731898 4.950798 19 H 5.995827 4.951914 2.730959 1.079697 3.742663 16 17 18 19 16 H 0.000000 17 H 4.738568 0.000000 18 H 5.983520 3.757421 0.000000 19 H 5.532807 1.799515 2.122658 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 16 0 -1.422531 -0.335406 -0.793182 2 8 0 -2.764349 -0.569195 -0.392337 3 8 0 -0.726263 0.866492 -1.174237 4 6 0 -0.071183 1.607989 1.222264 5 6 0 0.753023 1.579974 0.133812 6 6 0 1.551316 0.374825 -0.202596 7 6 0 1.072604 -0.910338 0.375755 8 6 0 -0.132881 -0.823096 1.225297 9 6 0 -0.533157 0.363241 1.773208 10 1 0 2.985626 1.409746 -1.399445 11 1 0 -0.495216 2.535828 1.597306 12 1 0 0.957394 2.479596 -0.449720 13 6 0 2.645065 0.476822 -0.973380 14 6 0 1.692985 -2.084664 0.177608 15 1 0 -0.555661 -1.768438 1.569539 16 1 0 -1.289018 0.396918 2.560170 17 1 0 1.354392 -3.015916 0.605953 18 1 0 3.273300 -0.362082 -1.236102 19 1 0 2.587950 -2.196043 -0.416005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4969405 0.9249055 0.8582114 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9999932478 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003267 0.001627 0.000027 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.337369009833E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002322041 -0.001282561 -0.005289408 2 8 -0.001261311 -0.001093104 0.000008037 3 8 0.001324641 -0.007815888 -0.006805156 4 6 0.000419073 -0.000502074 0.000327347 5 6 -0.000893927 0.008101883 0.006254677 6 6 -0.000080355 0.000162945 -0.000059483 7 6 -0.000066029 -0.000150043 0.000036672 8 6 -0.000779059 0.002103818 0.005017753 9 6 0.000393703 0.000236859 0.000119316 10 1 -0.000037726 0.000054937 0.000111331 11 1 0.000369997 -0.000090021 -0.000015403 12 1 -0.000115826 0.000556496 0.000766388 13 6 -0.000677096 -0.000563843 -0.000115006 14 6 -0.000850612 0.000162153 -0.000644995 15 1 0.000015158 0.000025097 0.000316551 16 1 0.000134781 -0.000026846 -0.000052284 17 1 -0.000048474 0.000054722 -0.000041315 18 1 -0.000096097 0.000050807 0.000126780 19 1 -0.000072882 0.000014663 -0.000061801 ------------------------------------------------------------------- Cartesian Forces: Max 0.008101883 RMS 0.002242902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011002836 RMS 0.001383126 Search for a local minimum. Step number 8 out of a maximum of 99 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 5 6 7 8 DE= -9.04D-05 DEPred=-8.33D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4270D+00 3.1793D-01 Trust test= 1.09D+00 RLast= 1.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00562 0.01367 0.01556 0.01760 0.01935 Eigenvalues --- 0.02109 0.02412 0.02485 0.02597 0.02823 Eigenvalues --- 0.02842 0.02853 0.03230 0.03594 0.04825 Eigenvalues --- 0.09693 0.12212 0.15597 0.15814 0.15972 Eigenvalues --- 0.15999 0.16001 0.16012 0.16030 0.19325 Eigenvalues --- 0.20165 0.21886 0.22775 0.24998 0.25158 Eigenvalues --- 0.25571 0.33229 0.33729 0.34818 0.34855 Eigenvalues --- 0.34968 0.34981 0.35968 0.36005 0.36053 Eigenvalues --- 0.36076 0.36153 0.40081 0.52962 0.55281 Eigenvalues --- 0.56483 0.69703 1.13357 1.180341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.90796645D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06817 0.03927 -0.10744 Iteration 1 RMS(Cart)= 0.01166820 RMS(Int)= 0.00004908 Iteration 2 RMS(Cart)= 0.00006686 RMS(Int)= 0.00001790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001790 Iteration 1 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68302 0.00164 0.00052 0.00156 0.00208 2.68510 R2 2.72183 0.00095 0.00021 0.00053 0.00075 2.72258 R3 4.61933 0.00581 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01100 0.00000 0.00000 0.00000 3.96768 R5 2.58059 -0.00035 -0.00025 -0.00019 -0.00044 2.58014 R6 2.71645 -0.00074 0.00004 -0.00071 -0.00067 2.71578 R7 2.05394 -0.00036 -0.00009 -0.00080 -0.00089 2.05305 R8 2.80472 -0.00131 -0.00027 -0.00160 -0.00186 2.80285 R9 2.06283 -0.00015 -0.00009 -0.00016 -0.00025 2.06258 R10 2.81265 -0.00058 0.00003 -0.00122 -0.00120 2.81144 R11 2.53590 -0.00093 -0.00003 -0.00102 -0.00105 2.53484 R12 2.79176 -0.00069 -0.00018 -0.00097 -0.00116 2.79060 R13 2.53757 -0.00122 -0.00017 -0.00115 -0.00132 2.53625 R14 2.58266 -0.00109 -0.00002 -0.00097 -0.00099 2.58167 R15 2.06224 0.00013 -0.00012 0.00052 0.00040 2.06264 R16 2.06298 -0.00012 0.00010 -0.00021 -0.00012 2.06286 R17 2.04218 -0.00002 -0.00003 -0.00004 -0.00007 2.04211 R18 2.04183 -0.00005 -0.00004 -0.00010 -0.00014 2.04170 R19 2.03999 -0.00007 -0.00004 -0.00011 -0.00015 2.03984 R20 2.04033 -0.00005 -0.00004 -0.00007 -0.00011 2.04022 A1 2.30360 -0.00029 -0.00353 -0.00229 -0.00582 2.29779 A2 2.04804 -0.00001 0.00134 0.00498 0.00622 2.05426 A3 2.07338 0.00042 -0.00024 0.00137 0.00111 2.07450 A4 2.12705 -0.00029 0.00063 -0.00069 -0.00007 2.12698 A5 2.07324 -0.00012 -0.00016 -0.00012 -0.00030 2.07294 A6 1.64918 0.00016 -0.00055 -0.00340 -0.00398 1.64519 A7 1.53260 -0.00075 0.00005 -0.00061 -0.00059 1.53201 A8 1.64981 0.00076 -0.00298 0.00964 0.00670 1.65651 A9 2.11993 -0.00011 0.00003 -0.00076 -0.00075 2.11918 A10 2.12019 -0.00016 0.00080 -0.00014 0.00063 2.12082 A11 2.03456 0.00024 -0.00028 0.00015 -0.00016 2.03440 A12 2.02645 -0.00029 0.00017 0.00009 0.00024 2.02669 A13 2.10233 0.00004 -0.00037 -0.00016 -0.00052 2.10181 A14 2.15432 0.00024 0.00019 0.00005 0.00025 2.15457 A15 2.02073 0.00038 -0.00020 0.00105 0.00081 2.02154 A16 2.15218 -0.00018 0.00021 -0.00077 -0.00054 2.15164 A17 2.11003 -0.00020 -0.00001 -0.00024 -0.00023 2.10980 A18 2.11857 -0.00007 0.00015 0.00090 0.00103 2.11960 A19 2.03349 -0.00001 -0.00011 -0.00068 -0.00078 2.03271 A20 2.10833 0.00006 -0.00018 -0.00032 -0.00049 2.10784 A21 2.09888 -0.00031 0.00018 -0.00048 -0.00031 2.09857 A22 2.06246 0.00023 -0.00022 0.00042 0.00021 2.06266 A23 2.11597 0.00006 0.00003 0.00003 0.00007 2.11603 A24 2.15187 0.00002 -0.00002 0.00023 0.00020 2.15207 A25 2.15862 -0.00006 -0.00002 -0.00032 -0.00034 2.15827 A26 1.97269 0.00004 0.00005 0.00010 0.00015 1.97284 A27 2.15430 -0.00001 -0.00005 0.00008 0.00003 2.15434 A28 2.15831 -0.00007 -0.00004 -0.00036 -0.00040 2.15791 A29 1.97051 0.00008 0.00009 0.00027 0.00036 1.97087 D1 1.94063 -0.00058 -0.01214 -0.00909 -0.02123 1.91941 D2 -0.94112 -0.00036 0.00566 -0.00449 0.00117 -0.93995 D3 1.17763 -0.00052 0.00568 -0.00531 0.00037 1.17800 D4 -3.07244 -0.00033 0.00539 -0.00524 0.00015 -3.07229 D5 1.19625 -0.00068 -0.00020 0.00042 0.00019 1.19644 D6 -0.37770 0.00012 0.00008 0.00329 0.00338 -0.37432 D7 2.90844 0.00030 -0.00393 0.00967 0.00572 2.91416 D8 -1.79574 -0.00068 -0.00184 -0.00388 -0.00575 -1.80150 D9 2.91349 0.00012 -0.00156 -0.00102 -0.00256 2.91093 D10 -0.08356 0.00029 -0.00556 0.00537 -0.00022 -0.08377 D11 0.01827 -0.00025 -0.00074 -0.00331 -0.00406 0.01422 D12 -3.00841 -0.00009 -0.00065 -0.00305 -0.00370 -3.01211 D13 3.01494 -0.00026 0.00093 0.00080 0.00171 3.01665 D14 -0.01174 -0.00010 0.00102 0.00107 0.00207 -0.00968 D15 -1.27550 0.00027 0.00209 0.00837 0.01051 -1.26499 D16 1.87935 0.00025 0.00312 0.00970 0.01286 1.89221 D17 0.36383 0.00000 0.00148 0.00400 0.00547 0.36931 D18 -2.76450 -0.00002 0.00251 0.00533 0.00782 -2.75668 D19 -2.91555 -0.00020 0.00541 -0.00210 0.00331 -2.91225 D20 0.23930 -0.00022 0.00644 -0.00078 0.00566 0.24495 D21 -0.01005 -0.00022 -0.00218 -0.01091 -0.01308 -0.02313 D22 -3.12814 -0.00019 -0.00242 -0.01275 -0.01518 3.13987 D23 3.11785 -0.00021 -0.00324 -0.01228 -0.01552 3.10233 D24 -0.00024 -0.00018 -0.00349 -0.01413 -0.01762 -0.01785 D25 -0.02417 0.00012 0.00021 0.00053 0.00074 -0.02343 D26 3.12221 -0.00012 -0.00096 -0.00236 -0.00332 3.11889 D27 3.13168 0.00010 0.00132 0.00196 0.00327 3.13496 D28 -0.00512 -0.00014 0.00015 -0.00093 -0.00079 -0.00590 D29 -0.33484 0.00009 0.00167 0.01115 0.01281 -0.32203 D30 3.03284 0.00016 0.00235 0.01173 0.01408 3.04692 D31 2.78385 0.00006 0.00192 0.01294 0.01485 2.79870 D32 -0.13164 0.00013 0.00259 0.01352 0.01611 -0.11553 D33 3.12808 -0.00002 -0.00020 -0.00018 -0.00038 3.12770 D34 -0.00043 -0.00003 -0.00047 0.00026 -0.00020 -0.00063 D35 0.01116 0.00000 -0.00046 -0.00213 -0.00259 0.00856 D36 -3.11736 -0.00001 -0.00072 -0.00169 -0.00241 -3.11977 D37 0.34512 0.00004 -0.00013 -0.00415 -0.00428 0.34084 D38 -2.91496 -0.00011 -0.00024 -0.00440 -0.00464 -2.91960 D39 -3.03219 -0.00004 -0.00082 -0.00480 -0.00562 -3.03781 D40 -0.00908 -0.00019 -0.00093 -0.00504 -0.00598 -0.01506 Item Value Threshold Converged? Maximum Force 0.001640 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.038339 0.001800 NO RMS Displacement 0.011676 0.001200 NO Predicted change in Energy=-3.408785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.459734 -2.398320 -1.342413 2 8 0 -4.386090 -3.468344 -1.468336 3 8 0 -3.456925 -1.064990 -1.888233 4 6 0 -4.922982 0.025702 -0.055274 5 6 0 -3.760947 0.533471 -0.561270 6 6 0 -2.446449 0.206393 0.042894 7 6 0 -2.394497 -1.030229 0.868406 8 6 0 -3.668368 -1.763843 1.009014 9 6 0 -4.868168 -1.165228 0.747231 10 1 0 -1.429957 1.906378 -0.754449 11 1 0 -5.894239 0.415460 -0.346949 12 1 0 -3.763889 1.300373 -1.337906 13 6 0 -1.391163 1.011795 -0.149471 14 6 0 -1.280021 -1.461672 1.479229 15 1 0 -3.623976 -2.719341 1.534781 16 1 0 -5.809899 -1.631277 1.043165 17 1 0 -1.242448 -2.351702 2.088832 18 1 0 -0.416442 0.835004 0.281771 19 1 0 -0.330894 -0.950200 1.422885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420895 0.000000 3 O 1.440728 2.610703 0.000000 4 C 3.110257 3.807013 2.588179 0.000000 5 C 3.048985 4.150674 2.099604 1.365352 0.000000 6 C 3.119351 4.421506 2.523238 2.485056 1.483206 7 C 2.809648 3.920613 2.954492 2.891611 2.521174 8 C 2.444442 3.091554 2.987833 2.430892 2.784244 9 C 2.805497 3.231946 2.991208 1.437127 2.413232 10 H 4.795427 6.175435 3.771352 4.028276 2.712141 11 H 3.851639 4.314621 3.241572 1.086428 2.147276 12 H 3.711180 4.810905 2.447862 2.147889 1.091472 13 C 4.163049 5.548030 3.406420 3.668105 2.452396 14 C 3.686478 4.728904 4.029401 4.223523 3.781432 15 H 2.899702 3.187558 3.805497 3.427966 3.872076 16 H 3.435493 3.421941 3.801350 2.176872 3.385048 17 H 4.085581 4.876763 4.730389 4.878070 4.657263 18 H 4.727999 6.110628 4.190874 4.591020 3.462275 19 H 4.419679 5.580754 4.555079 4.921850 4.231242 6 7 8 9 10 6 C 0.000000 7 C 1.487751 0.000000 8 C 2.511634 1.476722 0.000000 9 C 2.870916 2.480313 1.366159 0.000000 10 H 2.135172 3.491083 4.646591 4.848825 0.000000 11 H 3.476053 3.976846 3.397426 2.179135 4.724268 12 H 2.199784 3.489234 3.860904 3.412685 2.480907 13 C 1.341382 2.492512 3.772522 4.199174 1.080640 14 C 2.491195 1.342127 2.452879 3.674030 4.044200 15 H 3.488870 2.192891 1.091502 2.140914 5.608170 16 H 3.961107 3.472286 2.145902 1.091621 5.910187 17 H 3.489889 2.136105 2.719683 4.043941 5.123539 18 H 2.138490 2.781355 4.225862 4.902595 1.802445 19 H 2.778067 2.138296 3.460064 4.592341 3.756163 11 12 13 14 15 11 H 0.000000 12 H 2.510669 0.000000 13 C 4.546681 2.669360 0.000000 14 C 5.305616 4.662053 2.963622 0.000000 15 H 4.303717 4.942672 4.662996 2.660629 0.000000 16 H 2.475614 4.295373 5.285209 4.553978 2.490748 17 H 5.935434 5.606946 4.042923 1.079435 2.472612 18 H 5.529698 3.747709 1.080419 2.730273 4.948906 19 H 5.995678 4.946969 2.728717 1.079639 3.739889 16 17 18 19 16 H 0.000000 17 H 4.740679 0.000000 18 H 5.979267 3.755375 0.000000 19 H 5.534216 1.799617 2.120474 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 16 0 -1.422364 -0.346596 -0.793890 2 8 0 -2.764546 -0.556462 -0.377419 3 8 0 -0.717212 0.846708 -1.186932 4 6 0 -0.070310 1.625782 1.194923 5 6 0 0.760268 1.579895 0.112231 6 6 0 1.555669 0.367897 -0.201295 7 6 0 1.064889 -0.907759 0.386276 8 6 0 -0.138723 -0.803809 1.235524 9 6 0 -0.537060 0.391394 1.763925 10 1 0 3.010233 1.383604 -1.389379 11 1 0 -0.491481 2.560064 1.555557 12 1 0 0.973236 2.470573 -0.481612 13 6 0 2.659113 0.456725 -0.958807 14 6 0 1.672502 -2.088940 0.194122 15 1 0 -0.561435 -1.742882 1.597231 16 1 0 -1.294970 0.439230 2.548094 17 1 0 1.325728 -3.013906 0.629283 18 1 0 3.287772 -0.387508 -1.202454 19 1 0 2.564721 -2.212715 -0.401062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5014291 0.9263343 0.8581400 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 346.1341053762 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006501 0.001258 0.002239 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.332895941330E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001402298 -0.001492938 -0.005083247 2 8 -0.000690060 -0.000789496 -0.000069214 3 8 0.001596289 -0.007867337 -0.007153857 4 6 0.000074733 -0.000084906 0.000608925 5 6 -0.001268227 0.008116184 0.005962182 6 6 -0.000124414 0.000046463 0.000018504 7 6 -0.000355694 -0.000103114 -0.000091878 8 6 -0.000564103 0.001593324 0.005352321 9 6 -0.000030868 0.000243333 0.000036495 10 1 0.000022050 0.000028076 -0.000004454 11 1 0.000106677 -0.000063287 -0.000226336 12 1 -0.000192602 0.000482255 0.000583914 13 6 -0.000083237 0.000015635 -0.000030098 14 6 -0.000007692 -0.000101751 -0.000118266 15 1 -0.000014237 -0.000031969 0.000149685 16 1 0.000057069 -0.000024487 0.000015621 17 1 0.000014736 -0.000001324 -0.000000652 18 1 0.000025985 0.000036759 0.000068157 19 1 0.000031296 -0.000001419 -0.000017801 ------------------------------------------------------------------- Cartesian Forces: Max 0.008116184 RMS 0.002226822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011047474 RMS 0.001344767 Search for a local minimum. Step number 9 out of a maximum of 99 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 5 6 7 8 9 DE= -4.47D-05 DEPred=-3.41D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 1.4270D+00 1.6643D-01 Trust test= 1.31D+00 RLast= 5.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00463 0.01223 0.01459 0.01719 0.01984 Eigenvalues --- 0.02178 0.02409 0.02531 0.02613 0.02822 Eigenvalues --- 0.02848 0.02859 0.03240 0.04013 0.04414 Eigenvalues --- 0.09868 0.12151 0.15597 0.15799 0.15910 Eigenvalues --- 0.15999 0.16000 0.16003 0.16050 0.18937 Eigenvalues --- 0.20054 0.21932 0.22647 0.24277 0.25000 Eigenvalues --- 0.25251 0.33523 0.33790 0.34767 0.34842 Eigenvalues --- 0.34968 0.34988 0.35974 0.36009 0.36047 Eigenvalues --- 0.36079 0.36194 0.39620 0.52794 0.55382 Eigenvalues --- 0.56528 0.72865 1.10516 1.177471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.39918534D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93195 -0.89618 -0.26873 0.23296 Iteration 1 RMS(Cart)= 0.01510648 RMS(Int)= 0.00006369 Iteration 2 RMS(Cart)= 0.00008889 RMS(Int)= 0.00003435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003435 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68510 0.00105 0.00128 0.00073 0.00201 2.68711 R2 2.72258 0.00089 0.00024 0.00065 0.00088 2.72346 R3 4.61933 0.00586 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01105 0.00000 0.00000 0.00000 3.96768 R5 2.58014 0.00005 0.00015 -0.00012 0.00005 2.58019 R6 2.71578 -0.00030 -0.00043 -0.00018 -0.00058 2.71519 R7 2.05305 -0.00006 -0.00074 0.00033 -0.00041 2.05264 R8 2.80285 -0.00031 -0.00113 0.00015 -0.00097 2.80188 R9 2.06258 -0.00008 -0.00003 -0.00040 -0.00042 2.06216 R10 2.81144 0.00008 -0.00110 0.00168 0.00058 2.81203 R11 2.53484 0.00002 -0.00077 0.00089 0.00012 2.53497 R12 2.79060 -0.00013 -0.00046 -0.00003 -0.00049 2.79011 R13 2.53625 0.00000 -0.00077 0.00088 0.00011 2.53637 R14 2.58167 -0.00024 -0.00085 0.00021 -0.00064 2.58102 R15 2.06264 0.00010 0.00070 -0.00008 0.00061 2.06325 R16 2.06286 -0.00003 -0.00023 0.00007 -0.00016 2.06271 R17 2.04211 0.00002 0.00000 0.00007 0.00007 2.04218 R18 2.04170 0.00004 -0.00006 0.00023 0.00017 2.04187 R19 2.03984 0.00000 -0.00004 0.00002 -0.00002 2.03982 R20 2.04022 0.00003 -0.00001 0.00013 0.00012 2.04034 A1 2.29779 0.00003 -0.00003 -0.00138 -0.00140 2.29638 A2 2.05426 -0.00038 0.00539 0.00015 0.00575 2.06000 A3 2.07450 0.00023 0.00171 0.00026 0.00196 2.07646 A4 2.12698 -0.00023 -0.00100 -0.00078 -0.00178 2.12520 A5 2.07294 -0.00001 -0.00014 0.00026 0.00013 2.07307 A6 1.64519 0.00020 -0.00375 0.00151 -0.00220 1.64299 A7 1.53201 -0.00059 -0.00157 -0.00068 -0.00220 1.52981 A8 1.65651 0.00057 0.01299 0.00233 0.01524 1.67175 A9 2.11918 -0.00005 -0.00064 -0.00062 -0.00130 2.11788 A10 2.12082 -0.00018 -0.00076 -0.00043 -0.00113 2.11969 A11 2.03440 0.00020 0.00021 0.00060 0.00086 2.03526 A12 2.02669 -0.00021 -0.00004 -0.00021 -0.00030 2.02639 A13 2.10181 0.00006 0.00016 -0.00049 -0.00030 2.10151 A14 2.15457 0.00015 -0.00011 0.00067 0.00059 2.15516 A15 2.02154 0.00017 0.00118 -0.00004 0.00107 2.02262 A16 2.15164 -0.00008 -0.00097 0.00038 -0.00056 2.15108 A17 2.10980 -0.00009 -0.00018 -0.00030 -0.00045 2.10935 A18 2.11960 -0.00002 0.00118 0.00004 0.00116 2.12076 A19 2.03271 0.00001 -0.00066 0.00003 -0.00060 2.03212 A20 2.10784 0.00000 -0.00022 -0.00031 -0.00050 2.10733 A21 2.09857 -0.00014 -0.00074 0.00038 -0.00038 2.09818 A22 2.06266 0.00013 0.00043 0.00009 0.00053 2.06320 A23 2.11603 0.00000 0.00009 -0.00028 -0.00018 2.11585 A24 2.15207 0.00003 0.00030 0.00007 0.00037 2.15244 A25 2.15827 0.00000 -0.00030 0.00023 -0.00007 2.15820 A26 1.97284 -0.00002 0.00000 -0.00030 -0.00030 1.97254 A27 2.15434 0.00002 0.00016 0.00007 0.00023 2.15457 A28 2.15791 0.00000 -0.00032 0.00023 -0.00009 2.15782 A29 1.97087 -0.00001 0.00015 -0.00027 -0.00012 1.97075 D1 1.91941 -0.00004 0.00070 -0.00297 -0.00227 1.91713 D2 -0.93995 -0.00020 -0.00472 0.00581 0.00109 -0.93886 D3 1.17800 -0.00028 -0.00548 0.00515 -0.00035 1.17765 D4 -3.07229 -0.00012 -0.00536 0.00570 0.00036 -3.07193 D5 1.19644 -0.00055 0.00077 -0.00074 0.00011 1.19655 D6 -0.37432 0.00002 0.00496 -0.00082 0.00413 -0.37019 D7 2.91416 0.00022 0.01364 0.00290 0.01659 2.93075 D8 -1.80150 -0.00046 -0.00391 0.00142 -0.00243 -1.80392 D9 2.91093 0.00012 0.00028 0.00134 0.00159 2.91252 D10 -0.08377 0.00032 0.00896 0.00506 0.01405 -0.06972 D11 0.01422 -0.00016 -0.00481 -0.00139 -0.00620 0.00802 D12 -3.01211 -0.00002 -0.00259 -0.00324 -0.00584 -3.01796 D13 3.01665 -0.00027 -0.00038 -0.00357 -0.00390 3.01275 D14 -0.00968 -0.00013 0.00185 -0.00542 -0.00355 -0.01322 D15 -1.26499 0.00020 0.00903 0.00351 0.01246 -1.25254 D16 1.89221 0.00016 0.00769 0.00572 0.01334 1.90555 D17 0.36931 0.00007 0.00368 0.00487 0.00854 0.37785 D18 -2.75668 0.00004 0.00234 0.00707 0.00943 -2.74725 D19 -2.91225 -0.00015 -0.00472 0.00124 -0.00349 -2.91574 D20 0.24495 -0.00018 -0.00606 0.00345 -0.00261 0.24235 D21 -0.02313 -0.00017 -0.01213 -0.00655 -0.01869 -0.04183 D22 3.13987 -0.00016 -0.01325 -0.00903 -0.02228 3.11759 D23 3.10233 -0.00013 -0.01075 -0.00884 -0.01962 3.08271 D24 -0.01785 -0.00013 -0.01187 -0.01132 -0.02320 -0.04106 D25 -0.02343 0.00002 0.00003 0.00013 0.00015 -0.02328 D26 3.11889 -0.00004 0.00099 -0.00470 -0.00373 3.11517 D27 3.13496 -0.00001 -0.00142 0.00252 0.00111 3.13607 D28 -0.00590 -0.00008 -0.00046 -0.00232 -0.00277 -0.00867 D29 -0.32203 0.00005 0.01252 0.00482 0.01736 -0.30468 D30 3.04692 0.00009 0.01114 0.00602 0.01717 3.06409 D31 2.79870 0.00004 0.01360 0.00724 0.02085 2.81955 D32 -0.11553 0.00008 0.01221 0.00845 0.02066 -0.09487 D33 3.12770 0.00000 -0.00077 0.00212 0.00135 3.12905 D34 -0.00063 -0.00002 0.00043 -0.00051 -0.00009 -0.00072 D35 0.00856 0.00001 -0.00196 -0.00048 -0.00243 0.00613 D36 -3.11977 -0.00002 -0.00076 -0.00312 -0.00386 -3.12363 D37 0.34084 0.00008 -0.00422 -0.00062 -0.00486 0.33598 D38 -2.91960 -0.00006 -0.00649 0.00132 -0.00517 -2.92477 D39 -3.03781 0.00004 -0.00282 -0.00183 -0.00466 -3.04247 D40 -0.01506 -0.00009 -0.00509 0.00011 -0.00497 -0.02004 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.054985 0.001800 NO RMS Displacement 0.015105 0.001200 NO Predicted change in Energy=-2.150760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.451380 -2.408413 -1.330281 2 8 0 -4.378486 -3.479138 -1.456699 3 8 0 -3.448336 -1.076114 -1.879838 4 6 0 -4.922794 0.025629 -0.063711 5 6 0 -3.759748 0.533135 -0.567711 6 6 0 -2.448203 0.209409 0.043371 7 6 0 -2.396717 -1.030397 0.864683 8 6 0 -3.672993 -1.757271 1.015395 9 6 0 -4.871240 -1.158772 0.748068 10 1 0 -1.434446 1.917983 -0.739767 11 1 0 -5.892602 0.413012 -0.362475 12 1 0 -3.762430 1.305039 -1.339060 13 6 0 -1.395550 1.020739 -0.138682 14 6 0 -1.278216 -1.472460 1.460504 15 1 0 -3.630990 -2.706813 1.552693 16 1 0 -5.813853 -1.621078 1.046748 17 1 0 -1.239707 -2.365163 2.066108 18 1 0 -0.423607 0.848392 0.300775 19 1 0 -0.325788 -0.968289 1.393788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421957 0.000000 3 O 1.441194 2.611274 0.000000 4 C 3.113489 3.810522 2.585765 0.000000 5 C 3.054391 4.155896 2.099604 1.365377 0.000000 6 C 3.121902 4.425108 2.520232 2.483715 1.482690 7 C 2.798054 3.913127 2.939454 2.891051 2.520761 8 C 2.444442 3.094156 2.982754 2.430062 2.785625 9 C 2.810185 3.238504 2.989545 1.436819 2.414381 10 H 4.809826 6.189530 3.784195 4.025746 2.711906 11 H 3.854432 4.317257 3.239494 1.086211 2.146071 12 H 3.726467 4.825114 2.461907 2.147056 1.091248 13 C 4.171981 5.557335 3.412088 3.665694 2.451785 14 C 3.658843 4.706220 4.003049 4.224979 3.780749 15 H 2.903936 3.195572 3.804578 3.427500 3.874268 16 H 3.442592 3.432188 3.802310 2.176867 3.386216 17 H 4.053249 4.847994 4.702146 4.880281 4.657009 18 H 4.736510 6.120237 4.196163 4.588297 3.461717 19 H 4.389059 5.554638 4.525324 4.923885 4.230110 6 7 8 9 10 6 C 0.000000 7 C 1.488060 0.000000 8 C 2.512522 1.476462 0.000000 9 C 2.870475 2.480594 1.365819 0.000000 10 H 2.135471 3.491872 4.647492 4.846816 0.000000 11 H 3.474198 3.976250 3.396368 2.178759 4.720429 12 H 2.199708 3.489401 3.863832 3.414078 2.480798 13 C 1.341446 2.493238 3.773059 4.197262 1.080677 14 C 2.491147 1.342187 2.452386 3.676382 4.044837 15 H 3.490184 2.192523 1.091826 2.140578 5.609716 16 H 3.960435 3.472589 2.145417 1.091539 5.907267 17 H 3.490035 2.136280 2.719267 4.047301 5.124080 18 H 2.138585 2.782265 4.225952 4.900022 1.802373 19 H 2.777632 2.138353 3.459690 4.595038 3.756560 11 12 13 14 15 11 H 0.000000 12 H 2.507403 0.000000 13 C 4.543445 2.669054 0.000000 14 C 5.307619 4.660834 2.964322 0.000000 15 H 4.303030 4.947168 4.663966 2.658509 0.000000 16 H 2.475810 4.296811 5.282598 4.556894 2.489919 17 H 5.938493 5.606218 4.043478 1.079425 2.469524 18 H 5.526243 3.747708 1.080509 2.731608 4.949150 19 H 5.998489 4.944389 2.729301 1.079703 3.737924 16 17 18 19 16 H 0.000000 17 H 4.745057 0.000000 18 H 5.975743 3.756242 0.000000 19 H 5.537638 1.799589 2.122398 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 16 0 -1.422029 -0.361141 -0.785632 2 8 0 -2.768555 -0.546435 -0.367906 3 8 0 -0.704682 0.815806 -1.206640 4 6 0 -0.058309 1.660295 1.150311 5 6 0 0.775337 1.579305 0.072011 6 6 0 1.561144 0.352870 -0.204995 7 6 0 1.050484 -0.903972 0.406477 8 6 0 -0.146364 -0.765696 1.259927 9 6 0 -0.533793 0.446800 1.755118 10 1 0 3.039911 1.327015 -1.398529 11 1 0 -0.473410 2.607567 1.482305 12 1 0 1.005474 2.455215 -0.536793 13 6 0 2.674011 0.413688 -0.951524 14 6 0 1.633989 -2.099363 0.227517 15 1 0 -0.573001 -1.690949 1.652320 16 1 0 -1.289645 0.522646 2.538949 17 1 0 1.272882 -3.011158 0.678504 18 1 0 3.298473 -0.441536 -1.166322 19 1 0 2.518694 -2.249073 -0.373020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5019530 0.9282487 0.8582200 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 346.1823778995 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.012263 0.000953 0.004493 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.330068865696E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000573486 -0.001782183 -0.005231542 2 8 -0.000033669 -0.000035553 0.000028324 3 8 0.001648770 -0.008204944 -0.007298962 4 6 -0.000078011 0.000197434 0.000442809 5 6 -0.001674336 0.008349284 0.006577383 6 6 0.000261764 -0.000093448 0.000082776 7 6 0.000019772 0.000084263 -0.000005527 8 6 -0.000374483 0.001395315 0.005586871 9 6 -0.000173146 0.000052867 -0.000233617 10 1 0.000020640 -0.000059183 -0.000061091 11 1 -0.000106557 -0.000033489 -0.000189749 12 1 -0.000062988 0.000088117 0.000099364 13 6 -0.000110974 0.000041117 0.000251313 14 6 0.000111071 -0.000034015 -0.000111922 15 1 -0.000023040 0.000009944 -0.000024971 16 1 -0.000005056 0.000015540 0.000069488 17 1 0.000005049 0.000023285 0.000019717 18 1 0.000008437 -0.000016655 -0.000018958 19 1 -0.000006727 0.000002305 0.000018293 ------------------------------------------------------------------- Cartesian Forces: Max 0.008349284 RMS 0.002308935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011044903 RMS 0.001329915 Search for a local minimum. Step number 10 out of a maximum of 99 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 5 6 7 8 9 10 DE= -2.83D-05 DEPred=-2.15D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 1.4270D+00 2.0759D-01 Trust test= 1.31D+00 RLast= 6.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00390 0.01128 0.01451 0.01698 0.01974 Eigenvalues --- 0.02225 0.02392 0.02541 0.02670 0.02816 Eigenvalues --- 0.02840 0.02855 0.03240 0.03772 0.04344 Eigenvalues --- 0.10525 0.12048 0.15590 0.15692 0.15895 Eigenvalues --- 0.15999 0.16001 0.16003 0.16040 0.18485 Eigenvalues --- 0.20003 0.21915 0.22727 0.24449 0.25008 Eigenvalues --- 0.25526 0.33565 0.33821 0.34783 0.34862 Eigenvalues --- 0.34970 0.35090 0.35987 0.36005 0.36039 Eigenvalues --- 0.36084 0.36233 0.40481 0.52904 0.55629 Eigenvalues --- 0.56656 0.75533 1.08635 1.183291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.30449387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02606 0.16472 -0.22504 -0.00436 0.03861 Iteration 1 RMS(Cart)= 0.00492716 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68711 0.00005 0.00024 0.00032 0.00056 2.68767 R2 2.72346 0.00040 0.00009 0.00060 0.00069 2.72415 R3 4.61933 0.00584 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01104 0.00000 0.00000 0.00000 3.96768 R5 2.58019 0.00012 0.00001 0.00018 0.00019 2.58038 R6 2.71519 -0.00003 -0.00017 -0.00009 -0.00025 2.71494 R7 2.05264 0.00014 -0.00014 0.00032 0.00018 2.05282 R8 2.80188 0.00026 -0.00029 0.00046 0.00017 2.80205 R9 2.06216 -0.00001 -0.00003 -0.00012 -0.00014 2.06202 R10 2.81203 -0.00012 -0.00023 -0.00019 -0.00042 2.81160 R11 2.53497 -0.00011 -0.00019 -0.00014 -0.00034 2.53463 R12 2.79011 0.00008 -0.00018 0.00011 -0.00007 2.79003 R13 2.53637 0.00006 -0.00019 0.00004 -0.00015 2.53621 R14 2.58102 0.00025 -0.00020 0.00049 0.00029 2.58131 R15 2.06325 -0.00002 0.00013 -0.00009 0.00004 2.06329 R16 2.06271 0.00002 -0.00007 0.00009 0.00002 2.06273 R17 2.04218 -0.00002 0.00000 -0.00003 -0.00003 2.04215 R18 2.04187 0.00000 -0.00001 0.00002 0.00001 2.04188 R19 2.03982 -0.00001 -0.00001 -0.00004 -0.00005 2.03977 R20 2.04034 -0.00001 0.00000 -0.00003 -0.00003 2.04031 A1 2.29638 0.00005 0.00024 -0.00129 -0.00105 2.29534 A2 2.06000 -0.00079 0.00072 -0.00113 -0.00037 2.05964 A3 2.07646 -0.00007 0.00034 -0.00039 -0.00004 2.07641 A4 2.12520 0.00000 -0.00031 -0.00016 -0.00047 2.12473 A5 2.07307 0.00006 0.00002 0.00026 0.00028 2.07335 A6 1.64299 -0.00004 -0.00055 0.00102 0.00048 1.64347 A7 1.52981 -0.00011 -0.00014 0.00120 0.00107 1.53088 A8 1.67175 0.00019 0.00273 -0.00038 0.00233 1.67409 A9 2.11788 0.00002 -0.00019 -0.00048 -0.00069 2.11720 A10 2.11969 -0.00008 -0.00022 -0.00004 -0.00025 2.11944 A11 2.03526 0.00006 0.00010 0.00023 0.00033 2.03559 A12 2.02639 0.00002 -0.00003 0.00011 0.00007 2.02646 A13 2.10151 0.00008 0.00003 0.00006 0.00010 2.10161 A14 2.15516 -0.00010 -0.00001 -0.00018 -0.00018 2.15498 A15 2.02262 -0.00002 0.00025 -0.00025 -0.00001 2.02261 A16 2.15108 -0.00009 -0.00019 -0.00019 -0.00038 2.15070 A17 2.10935 0.00012 -0.00005 0.00045 0.00040 2.10975 A18 2.12076 0.00002 0.00014 0.00024 0.00037 2.12113 A19 2.03212 0.00001 -0.00012 0.00020 0.00008 2.03220 A20 2.10733 -0.00003 -0.00004 -0.00014 -0.00017 2.10716 A21 2.09818 0.00002 -0.00013 0.00026 0.00012 2.09831 A22 2.06320 0.00001 0.00014 0.00006 0.00021 2.06341 A23 2.11585 -0.00003 -0.00001 -0.00025 -0.00025 2.11560 A24 2.15244 0.00000 0.00005 0.00000 0.00005 2.15249 A25 2.15820 0.00000 -0.00006 -0.00001 -0.00006 2.15814 A26 1.97254 0.00000 0.00000 0.00002 0.00002 1.97256 A27 2.15457 0.00001 0.00003 0.00003 0.00006 2.15463 A28 2.15782 0.00000 -0.00006 0.00001 -0.00006 2.15776 A29 1.97075 -0.00001 0.00003 -0.00005 -0.00002 1.97073 D1 1.91713 -0.00006 0.00056 -0.00440 -0.00384 1.91330 D2 -0.93886 -0.00008 -0.00212 0.00146 -0.00067 -0.93952 D3 1.17765 -0.00007 -0.00232 0.00104 -0.00129 1.17636 D4 -3.07193 -0.00003 -0.00223 0.00138 -0.00084 -3.07277 D5 1.19655 -0.00021 0.00010 0.00006 0.00018 1.19673 D6 -0.37019 -0.00005 0.00062 -0.00193 -0.00132 -0.37151 D7 2.93075 -0.00002 0.00295 0.00025 0.00320 2.93396 D8 -1.80392 -0.00008 -0.00037 0.00247 0.00212 -1.80180 D9 2.91252 0.00008 0.00015 0.00048 0.00062 2.91315 D10 -0.06972 0.00011 0.00248 0.00266 0.00514 -0.06458 D11 0.00802 0.00003 -0.00053 0.00012 -0.00040 0.00762 D12 -3.01796 0.00003 -0.00059 -0.00058 -0.00118 -3.01914 D13 3.01275 -0.00010 -0.00011 -0.00225 -0.00235 3.01040 D14 -0.01322 -0.00010 -0.00018 -0.00295 -0.00312 -0.01635 D15 -1.25254 0.00018 0.00138 0.00264 0.00400 -1.24854 D16 1.90555 0.00016 0.00155 0.00344 0.00497 1.91052 D17 0.37785 0.00006 0.00064 0.00457 0.00521 0.38306 D18 -2.74725 0.00005 0.00081 0.00536 0.00618 -2.74107 D19 -2.91574 0.00002 -0.00161 0.00247 0.00085 -2.91489 D20 0.24235 0.00000 -0.00144 0.00326 0.00182 0.24417 D21 -0.04183 -0.00001 -0.00195 -0.00501 -0.00696 -0.04879 D22 3.11759 -0.00005 -0.00237 -0.00540 -0.00778 3.10981 D23 3.08271 0.00001 -0.00213 -0.00583 -0.00797 3.07475 D24 -0.04106 -0.00003 -0.00255 -0.00623 -0.00878 -0.04984 D25 -0.02328 -0.00006 0.00008 -0.00300 -0.00292 -0.02621 D26 3.11517 0.00003 -0.00049 0.00022 -0.00027 3.11490 D27 3.13607 -0.00008 0.00027 -0.00215 -0.00188 3.13419 D28 -0.00867 0.00001 -0.00031 0.00108 0.00077 -0.00790 D29 -0.30468 -0.00002 0.00207 0.00349 0.00556 -0.29911 D30 3.06409 -0.00001 0.00212 0.00207 0.00419 3.06828 D31 2.81955 0.00002 0.00248 0.00387 0.00635 2.82590 D32 -0.09487 0.00002 0.00253 0.00245 0.00498 -0.08989 D33 3.12905 -0.00001 0.00008 -0.00079 -0.00071 3.12833 D34 -0.00072 0.00003 0.00015 0.00055 0.00070 -0.00002 D35 0.00613 -0.00004 -0.00036 -0.00120 -0.00156 0.00457 D36 -3.12363 0.00000 -0.00030 0.00014 -0.00015 -3.12378 D37 0.33598 0.00002 -0.00087 -0.00087 -0.00174 0.33424 D38 -2.92477 0.00002 -0.00079 -0.00012 -0.00091 -2.92568 D39 -3.04247 0.00002 -0.00093 0.00066 -0.00028 -3.04275 D40 -0.02004 0.00002 -0.00086 0.00141 0.00055 -0.01949 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.017119 0.001800 NO RMS Displacement 0.004926 0.001200 NO Predicted change in Energy=-3.165335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.449330 -2.410891 -1.327235 2 8 0 -4.379051 -3.480252 -1.449278 3 8 0 -3.446636 -1.079421 -1.879753 4 6 0 -4.922682 0.025774 -0.066183 5 6 0 -3.759113 0.531995 -0.570542 6 6 0 -2.448555 0.209936 0.043754 7 6 0 -2.396805 -1.030782 0.863267 8 6 0 -3.673895 -1.755514 1.016981 9 6 0 -4.871865 -1.156858 0.747981 10 1 0 -1.435728 1.921186 -0.734328 11 1 0 -5.892122 0.411957 -0.368020 12 1 0 -3.761404 1.304365 -1.341318 13 6 0 -1.397366 1.024004 -0.133143 14 6 0 -1.276899 -1.475651 1.454155 15 1 0 -3.632754 -2.703850 1.556514 16 1 0 -5.814665 -1.617878 1.048098 17 1 0 -1.237819 -2.368722 2.059131 18 1 0 -0.426457 0.852919 0.309097 19 1 0 -0.323940 -0.972887 1.384729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422254 0.000000 3 O 1.441560 2.611263 0.000000 4 C 3.114219 3.807980 2.586350 0.000000 5 C 3.054362 4.153869 2.099604 1.365479 0.000000 6 C 3.122482 4.424188 2.521604 2.483406 1.482782 7 C 2.794782 3.908589 2.937460 2.891408 2.520706 8 C 2.444442 3.091019 2.983256 2.430165 2.785712 9 C 2.811178 3.235579 2.990361 1.436685 2.414321 10 H 4.813837 6.192724 3.789379 4.024656 2.711972 11 H 3.854322 4.313676 3.238819 1.086304 2.145962 12 H 3.728367 4.825526 2.464027 2.146935 1.091172 13 C 4.175514 5.559764 3.416804 3.664533 2.451782 14 C 3.651063 4.698053 3.997462 4.225807 3.780400 15 H 2.904390 3.192890 3.805436 3.427522 3.874406 16 H 3.444690 3.430206 3.803920 2.176890 3.386332 17 H 4.044754 4.838571 4.696379 4.881474 4.656851 18 H 4.740021 6.123010 4.200772 4.587052 3.461698 19 H 4.380715 5.546386 4.518785 4.924520 4.229440 6 7 8 9 10 6 C 0.000000 7 C 1.487837 0.000000 8 C 2.512294 1.476423 0.000000 9 C 2.869929 2.480949 1.365973 0.000000 10 H 2.135324 3.491431 4.646999 4.845476 0.000000 11 H 3.473978 3.976783 3.396570 2.178890 4.719259 12 H 2.199948 3.489303 3.864207 3.414076 2.481466 13 C 1.341267 2.492761 3.772412 4.195793 1.080662 14 C 2.490625 1.342106 2.452557 3.677512 4.043907 15 H 3.490117 2.192560 1.091847 2.140632 5.609442 16 H 3.959836 3.472839 2.145415 1.091550 5.905684 17 H 3.489571 2.136218 2.719664 4.048953 5.123074 18 H 2.138391 2.781673 4.225030 4.898314 1.802375 19 H 2.776917 2.138234 3.459760 4.595967 3.755280 11 12 13 14 15 11 H 0.000000 12 H 2.506723 0.000000 13 C 4.542312 2.669637 0.000000 14 C 5.308830 4.660035 2.963495 0.000000 15 H 4.303118 4.947703 4.663560 2.658760 0.000000 16 H 2.476211 4.297057 5.280852 4.558117 2.489690 17 H 5.940183 5.605632 4.042538 1.079398 2.469949 18 H 5.525073 3.748272 1.080515 2.730686 4.948434 19 H 5.999547 4.943012 2.728324 1.079686 3.738180 16 17 18 19 16 H 0.000000 17 H 4.746944 0.000000 18 H 5.973588 3.754983 0.000000 19 H 5.538717 1.799541 2.121570 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 16 0 -1.421351 -0.364995 -0.784711 2 8 0 -2.767605 -0.544457 -0.362573 3 8 0 -0.702745 0.809019 -1.212954 4 6 0 -0.056718 1.668189 1.139424 5 6 0 0.777268 1.578820 0.061922 6 6 0 1.562434 0.349586 -0.204800 7 6 0 1.046912 -0.903036 0.410696 8 6 0 -0.148380 -0.756999 1.264965 9 6 0 -0.533969 0.459508 1.752112 10 1 0 3.048255 1.314620 -1.396712 11 1 0 -0.471871 2.618300 1.463452 12 1 0 1.010951 2.451008 -0.550725 13 6 0 2.679470 0.404695 -0.945198 14 6 0 1.624703 -2.101374 0.233524 15 1 0 -0.576389 -1.678881 1.663803 16 1 0 -1.289194 0.541440 2.535951 17 1 0 1.260761 -3.010385 0.687777 18 1 0 3.303597 -0.452728 -1.152090 19 1 0 2.507996 -2.256299 -0.367736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5025278 0.9290285 0.8582937 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 346.2066532108 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002787 0.000395 0.000898 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329704193280E-02 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000323216 -0.001716112 -0.005294261 2 8 0.000131627 0.000090054 -0.000011636 3 8 0.001667587 -0.008370561 -0.007147352 4 6 -0.000034535 0.000146995 0.000182908 5 6 -0.001739734 0.008463086 0.006832587 6 6 0.000063588 -0.000078385 -0.000013181 7 6 -0.000088199 0.000028316 0.000068364 8 6 -0.000464149 0.001428383 0.005481497 9 6 -0.000041780 -0.000030964 -0.000106729 10 1 0.000004971 0.000001757 -0.000001478 11 1 -0.000088411 -0.000026699 -0.000102183 12 1 -0.000014383 -0.000008400 -0.000023593 13 6 0.000090138 0.000082698 0.000023993 14 6 0.000175342 -0.000048836 0.000064380 15 1 -0.000023223 0.000031063 -0.000022776 16 1 -0.000006537 0.000013163 0.000050076 17 1 0.000014573 -0.000011511 -0.000001405 18 1 0.000009737 0.000022225 0.000027728 19 1 0.000020173 -0.000016270 -0.000006938 ------------------------------------------------------------------- Cartesian Forces: Max 0.008463086 RMS 0.002327739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010954514 RMS 0.001321682 Search for a local minimum. Step number 11 out of a maximum of 99 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 5 6 7 8 9 10 11 DE= -3.65D-06 DEPred=-3.17D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.4270D+00 7.2400D-02 Trust test= 1.15D+00 RLast= 2.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00304 0.01109 0.01414 0.01683 0.02001 Eigenvalues --- 0.02090 0.02388 0.02550 0.02685 0.02811 Eigenvalues --- 0.02827 0.02853 0.03585 0.03654 0.04877 Eigenvalues --- 0.09718 0.12092 0.15585 0.15801 0.15904 Eigenvalues --- 0.15999 0.16002 0.16007 0.16042 0.18857 Eigenvalues --- 0.20167 0.21885 0.22801 0.24961 0.25188 Eigenvalues --- 0.25412 0.33701 0.33974 0.34820 0.34861 Eigenvalues --- 0.34972 0.35029 0.35986 0.36003 0.36047 Eigenvalues --- 0.36085 0.36321 0.40216 0.52948 0.56080 Eigenvalues --- 0.57106 0.75173 1.08575 1.182081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.54250101D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37310 -0.29816 -0.21013 0.12625 0.00894 Iteration 1 RMS(Cart)= 0.00395275 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68767 -0.00015 0.00006 0.00005 0.00011 2.68778 R2 2.72415 0.00017 0.00022 0.00026 0.00048 2.72464 R3 4.61933 0.00587 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01095 0.00000 0.00000 0.00000 3.96768 R5 2.58038 0.00004 0.00013 0.00005 0.00019 2.58057 R6 2.71494 0.00003 -0.00006 -0.00004 -0.00010 2.71484 R7 2.05282 0.00010 0.00016 0.00013 0.00029 2.05311 R8 2.80205 0.00023 0.00024 0.00025 0.00049 2.80254 R9 2.06202 0.00001 -0.00005 0.00000 -0.00006 2.06196 R10 2.81160 0.00006 0.00005 0.00001 0.00006 2.81166 R11 2.53463 0.00014 0.00002 0.00003 0.00005 2.53468 R12 2.79003 0.00005 0.00008 -0.00005 0.00003 2.79006 R13 2.53621 0.00023 0.00012 0.00008 0.00020 2.53641 R14 2.58131 0.00012 0.00019 -0.00001 0.00018 2.58150 R15 2.06329 -0.00004 0.00000 -0.00012 -0.00012 2.06317 R16 2.06273 0.00001 0.00001 0.00003 0.00004 2.06277 R17 2.04215 0.00000 0.00000 -0.00001 0.00000 2.04215 R18 2.04188 0.00002 0.00004 0.00001 0.00004 2.04192 R19 2.03977 0.00001 0.00000 0.00000 0.00000 2.03976 R20 2.04031 0.00001 0.00001 -0.00001 0.00000 2.04031 A1 2.29534 0.00005 0.00040 -0.00068 -0.00028 2.29506 A2 2.05964 -0.00073 -0.00067 -0.00045 -0.00112 2.05852 A3 2.07641 -0.00009 -0.00003 -0.00021 -0.00023 2.07618 A4 2.12473 0.00005 -0.00032 0.00016 -0.00016 2.12457 A5 2.07335 0.00003 0.00017 -0.00004 0.00013 2.07348 A6 1.64347 -0.00015 0.00061 0.00018 0.00080 1.64426 A7 1.53088 -0.00003 0.00036 0.00073 0.00109 1.53196 A8 1.67409 0.00015 0.00109 -0.00071 0.00039 1.67447 A9 2.11720 0.00005 -0.00026 -0.00022 -0.00048 2.11672 A10 2.11944 -0.00002 -0.00028 0.00020 -0.00009 2.11935 A11 2.03559 -0.00002 0.00022 -0.00001 0.00020 2.03579 A12 2.02646 0.00001 -0.00003 0.00004 0.00001 2.02647 A13 2.10161 0.00002 0.00009 -0.00003 0.00005 2.10166 A14 2.15498 -0.00002 -0.00006 -0.00003 -0.00009 2.15488 A15 2.02261 -0.00007 -0.00003 -0.00021 -0.00024 2.02238 A16 2.15070 0.00001 -0.00011 0.00001 -0.00011 2.15059 A17 2.10975 0.00007 0.00014 0.00022 0.00036 2.11011 A18 2.12113 0.00005 0.00006 0.00016 0.00023 2.12136 A19 2.03220 -0.00001 0.00010 0.00001 0.00011 2.03231 A20 2.10716 -0.00005 -0.00003 -0.00024 -0.00027 2.10690 A21 2.09831 0.00005 0.00006 0.00014 0.00020 2.09851 A22 2.06341 -0.00001 0.00010 0.00002 0.00012 2.06353 A23 2.11560 -0.00003 -0.00012 -0.00013 -0.00026 2.11534 A24 2.15249 0.00000 0.00002 0.00000 0.00002 2.15251 A25 2.15814 0.00001 0.00002 0.00001 0.00003 2.15817 A26 1.97256 -0.00001 -0.00003 -0.00001 -0.00005 1.97251 A27 2.15463 0.00001 0.00003 0.00001 0.00004 2.15467 A28 2.15776 0.00001 0.00003 0.00002 0.00005 2.15781 A29 1.97073 -0.00002 -0.00007 -0.00002 -0.00008 1.97065 D1 1.91330 0.00009 0.00155 -0.00136 0.00019 1.91349 D2 -0.93952 0.00000 -0.00064 0.00166 0.00103 -0.93850 D3 1.17636 0.00004 -0.00087 0.00149 0.00061 1.17698 D4 -3.07277 0.00002 -0.00061 0.00154 0.00093 -3.07185 D5 1.19673 -0.00016 0.00004 0.00050 0.00055 1.19728 D6 -0.37151 -0.00003 -0.00074 -0.00044 -0.00118 -0.37268 D7 2.93396 -0.00008 0.00167 -0.00018 0.00149 2.93545 D8 -1.80180 -0.00006 0.00151 0.00120 0.00271 -1.79909 D9 2.91315 0.00007 0.00073 0.00026 0.00099 2.91414 D10 -0.06458 0.00002 0.00314 0.00052 0.00366 -0.06092 D11 0.00762 0.00002 0.00006 -0.00073 -0.00066 0.00695 D12 -3.01914 0.00002 -0.00035 -0.00095 -0.00130 -3.02044 D13 3.01040 -0.00008 -0.00140 -0.00139 -0.00279 3.00762 D14 -0.01635 -0.00007 -0.00181 -0.00162 -0.00343 -0.01978 D15 -1.24854 0.00021 0.00082 0.00151 0.00233 -1.24621 D16 1.91052 0.00020 0.00099 0.00300 0.00400 1.91451 D17 0.38306 0.00002 0.00176 0.00216 0.00392 0.38698 D18 -2.74107 0.00000 0.00193 0.00366 0.00559 -2.73549 D19 -2.91489 0.00006 -0.00058 0.00194 0.00135 -2.91353 D20 0.24417 0.00005 -0.00041 0.00343 0.00302 0.24719 D21 -0.04879 0.00004 -0.00200 -0.00254 -0.00455 -0.05334 D22 3.10981 -0.00002 -0.00231 -0.00361 -0.00591 3.10390 D23 3.07475 0.00006 -0.00218 -0.00409 -0.00627 3.06848 D24 -0.04984 0.00000 -0.00249 -0.00515 -0.00763 -0.05747 D25 -0.02621 0.00001 -0.00117 -0.00024 -0.00140 -0.02761 D26 3.11490 -0.00002 -0.00003 -0.00225 -0.00228 3.11261 D27 3.13419 -0.00001 -0.00098 0.00137 0.00039 3.13457 D28 -0.00790 -0.00003 0.00016 -0.00065 -0.00049 -0.00839 D29 -0.29911 -0.00005 0.00144 0.00150 0.00294 -0.29617 D30 3.06828 -0.00002 0.00080 0.00183 0.00262 3.07090 D31 2.82590 0.00000 0.00173 0.00253 0.00426 2.83017 D32 -0.08989 0.00004 0.00109 0.00286 0.00395 -0.08594 D33 3.12833 0.00004 -0.00007 0.00079 0.00071 3.12905 D34 -0.00002 0.00001 0.00030 -0.00022 0.00008 0.00006 D35 0.00457 -0.00002 -0.00039 -0.00032 -0.00071 0.00386 D36 -3.12378 -0.00004 -0.00002 -0.00133 -0.00135 -3.12513 D37 0.33424 0.00004 -0.00041 0.00024 -0.00017 0.33407 D38 -2.92568 0.00004 0.00003 0.00048 0.00051 -2.92517 D39 -3.04275 0.00002 0.00028 -0.00007 0.00021 -3.04254 D40 -0.01949 0.00001 0.00072 0.00018 0.00090 -0.01859 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014370 0.001800 NO RMS Displacement 0.003953 0.001200 NO Predicted change in Energy=-1.259574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.449941 -2.412755 -1.324958 2 8 0 -4.380543 -3.481494 -1.446411 3 8 0 -3.445425 -1.082204 -1.880338 4 6 0 -4.922488 0.025872 -0.068017 5 6 0 -3.758504 0.530691 -0.573094 6 6 0 -2.448464 0.210119 0.043707 7 6 0 -2.396542 -1.030954 0.862725 8 6 0 -3.674304 -1.754122 1.018365 9 6 0 -4.872004 -1.155109 0.748465 10 1 0 -1.436962 1.924343 -0.729628 11 1 0 -5.891826 0.410635 -0.372543 12 1 0 -3.760393 1.302476 -1.344416 13 6 0 -1.398524 1.026715 -0.129118 14 6 0 -1.275534 -1.477972 1.450132 15 1 0 -3.633998 -2.701438 1.559622 16 1 0 -5.814899 -1.614757 1.050453 17 1 0 -1.235997 -2.371612 2.054235 18 1 0 -0.428836 0.857853 0.316701 19 1 0 -0.321904 -0.976856 1.378027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422312 0.000000 3 O 1.441816 2.611384 0.000000 4 C 3.113711 3.807268 2.587287 0.000000 5 C 3.053586 4.152980 2.099604 1.365578 0.000000 6 C 3.123406 4.425085 2.523089 2.483389 1.483043 7 C 2.793739 3.908133 2.937205 2.891982 2.520963 8 C 2.444442 3.091553 2.984348 2.430343 2.785714 9 C 2.811231 3.235904 2.991830 1.436631 2.414192 10 H 4.818395 6.196896 3.794389 4.023781 2.712255 11 H 3.852457 4.311129 3.238347 1.086460 2.146088 12 H 3.728230 4.825075 2.464369 2.146946 1.091143 13 C 4.179509 5.563420 3.421127 3.663843 2.452073 14 C 3.647327 4.695225 3.994633 4.226890 3.780651 15 H 2.904827 3.194065 3.806679 3.427482 3.874357 16 H 3.445635 3.431677 3.806251 2.176932 3.386386 17 H 4.040073 4.834721 4.693081 4.882837 4.657174 18 H 4.745419 6.128171 4.206021 4.586187 3.462003 19 H 4.376362 5.542851 4.514911 4.925634 4.229633 6 7 8 9 10 6 C 0.000000 7 C 1.487867 0.000000 8 C 2.512147 1.476438 0.000000 9 C 2.869508 2.481205 1.366070 0.000000 10 H 2.135357 3.491442 4.646750 4.844306 0.000000 11 H 3.474220 3.977571 3.396793 2.179048 4.718541 12 H 2.200292 3.489478 3.864316 3.414024 2.482542 13 C 1.341295 2.492749 3.772127 4.194708 1.080660 14 C 2.490673 1.342212 2.452912 3.678475 4.043905 15 H 3.490079 2.192596 1.091784 2.140506 5.609410 16 H 3.959367 3.472928 2.145367 1.091569 5.904256 17 H 3.489647 2.136334 2.720232 4.050366 5.123037 18 H 2.138454 2.781655 4.224667 4.896956 1.802366 19 H 2.776973 2.138361 3.460069 4.596904 3.755332 11 12 13 14 15 11 H 0.000000 12 H 2.506576 0.000000 13 C 4.541869 2.670472 0.000000 14 C 5.310286 4.659927 2.963548 0.000000 15 H 4.303027 4.947802 4.663509 2.659175 0.000000 16 H 2.476499 4.297283 5.279501 4.558979 2.489268 17 H 5.941960 5.605562 4.042532 1.079396 2.470595 18 H 5.524429 3.749170 1.080538 2.730869 4.948381 19 H 6.001137 4.942697 2.728533 1.079688 3.738599 16 17 18 19 16 H 0.000000 17 H 4.748342 0.000000 18 H 5.971755 3.754994 0.000000 19 H 5.539604 1.799491 2.122264 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 16 0 -1.421815 -0.366655 -0.782882 2 8 0 -2.768330 -0.543081 -0.360101 3 8 0 -0.702465 0.805174 -1.216688 4 6 0 -0.055895 1.671932 1.133787 5 6 0 0.777557 1.578407 0.056098 6 6 0 1.563324 0.348065 -0.205140 7 6 0 1.045790 -0.902809 0.412291 8 6 0 -0.148334 -0.752965 1.267558 9 6 0 -0.532860 0.465484 1.750953 10 1 0 3.054052 1.309803 -1.393643 11 1 0 -0.472245 2.623247 1.453237 12 1 0 1.012103 2.448594 -0.559008 13 6 0 2.683517 0.401177 -0.940953 14 6 0 1.620145 -2.102833 0.234544 15 1 0 -0.576614 -1.673046 1.670074 16 1 0 -1.286769 0.550164 2.535793 17 1 0 1.254508 -3.010763 0.689591 18 1 0 3.309144 -0.456581 -1.141966 19 1 0 2.501761 -2.260427 -0.368484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5030886 0.9290442 0.8578893 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 346.1927400923 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001280 0.000075 0.000424 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329530333897E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000319526 -0.001613065 -0.005405512 2 8 0.000159105 0.000138565 0.000004405 3 8 0.001633339 -0.008503914 -0.006953615 4 6 0.000037574 0.000070416 -0.000029346 5 6 -0.001678986 0.008495794 0.006995154 6 6 -0.000026952 0.000009424 -0.000010913 7 6 -0.000010763 -0.000033235 0.000016072 8 6 -0.000506459 0.001520429 0.005453002 9 6 0.000000090 -0.000051371 -0.000031843 10 1 0.000004930 -0.000005936 -0.000012310 11 1 -0.000019576 -0.000012639 -0.000006827 12 1 0.000021945 -0.000065201 -0.000073289 13 6 0.000014502 0.000066352 0.000039910 14 6 0.000054870 -0.000028608 0.000000854 15 1 -0.000004034 0.000008182 -0.000006890 16 1 -0.000006937 0.000007151 0.000015263 17 1 -0.000000640 0.000001186 0.000008567 18 1 0.000005372 -0.000001592 -0.000004960 19 1 0.000003093 -0.000001937 0.000002276 ------------------------------------------------------------------- Cartesian Forces: Max 0.008503914 RMS 0.002337990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010878728 RMS 0.001313195 Search for a local minimum. Step number 12 out of a maximum of 99 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 5 6 7 8 9 10 11 12 DE= -1.74D-06 DEPred=-1.26D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 1.4270D+00 5.5933D-02 Trust test= 1.38D+00 RLast= 1.86D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00251 0.01124 0.01345 0.01664 0.01911 Eigenvalues --- 0.02076 0.02408 0.02605 0.02652 0.02816 Eigenvalues --- 0.02836 0.02856 0.03657 0.03732 0.04843 Eigenvalues --- 0.09198 0.12133 0.15607 0.15831 0.15921 Eigenvalues --- 0.15999 0.16000 0.16009 0.16041 0.19051 Eigenvalues --- 0.20172 0.21976 0.22659 0.24322 0.24971 Eigenvalues --- 0.25624 0.33757 0.33968 0.34761 0.34849 Eigenvalues --- 0.34918 0.34977 0.35989 0.36012 0.36052 Eigenvalues --- 0.36083 0.36873 0.39557 0.52987 0.56187 Eigenvalues --- 0.58097 0.71372 1.11649 1.170181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.07459774D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42780 -0.34197 -0.15608 0.06261 0.00763 Iteration 1 RMS(Cart)= 0.00230960 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 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 2.68778 -0.00021 -0.00006 -0.00009 -0.00015 2.68763 R2 2.72464 -0.00001 0.00020 0.00002 0.00022 2.72485 R3 4.61933 0.00586 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01088 0.00000 0.00000 0.00000 3.96768 R5 2.58057 -0.00007 0.00010 -0.00011 -0.00002 2.58055 R6 2.71484 0.00002 -0.00002 0.00005 0.00003 2.71487 R7 2.05311 0.00001 0.00018 -0.00006 0.00012 2.05323 R8 2.80254 0.00002 0.00031 -0.00014 0.00017 2.80271 R9 2.06196 0.00001 0.00000 0.00000 -0.00001 2.06195 R10 2.81166 0.00002 -0.00004 0.00018 0.00014 2.81180 R11 2.53468 0.00005 -0.00001 0.00006 0.00005 2.53473 R12 2.79006 0.00000 0.00005 -0.00004 0.00001 2.79007 R13 2.53641 0.00006 0.00007 0.00003 0.00010 2.53652 R14 2.58150 0.00002 0.00016 -0.00002 0.00014 2.58163 R15 2.06317 -0.00001 -0.00009 0.00002 -0.00007 2.06310 R16 2.06277 0.00001 0.00003 0.00001 0.00004 2.06280 R17 2.04215 0.00000 -0.00001 0.00001 0.00000 2.04215 R18 2.04192 0.00000 0.00001 0.00001 0.00002 2.04194 R19 2.03976 0.00000 0.00000 0.00001 0.00000 2.03976 R20 2.04031 0.00000 -0.00001 0.00000 -0.00001 2.04031 A1 2.29506 0.00004 -0.00007 0.00003 -0.00004 2.29502 A2 2.05852 -0.00065 -0.00096 -0.00008 -0.00104 2.05747 A3 2.07618 -0.00005 -0.00025 0.00002 -0.00023 2.07595 A4 2.12457 0.00005 0.00002 0.00008 0.00009 2.12466 A5 2.07348 0.00000 0.00007 -0.00008 0.00000 2.07347 A6 1.64426 -0.00019 0.00057 -0.00022 0.00035 1.64461 A7 1.53196 -0.00004 0.00072 0.00050 0.00122 1.53318 A8 1.67447 0.00015 -0.00076 -0.00053 -0.00128 1.67319 A9 2.11672 0.00007 -0.00017 -0.00009 -0.00025 2.11646 A10 2.11935 -0.00001 0.00001 0.00017 0.00019 2.11954 A11 2.03579 -0.00004 0.00006 -0.00004 0.00002 2.03581 A12 2.02647 -0.00001 0.00003 -0.00001 0.00002 2.02650 A13 2.10166 -0.00001 0.00006 -0.00012 -0.00007 2.10159 A14 2.15488 0.00002 -0.00010 0.00013 0.00003 2.15492 A15 2.02238 -0.00005 -0.00018 -0.00005 -0.00023 2.02215 A16 2.15059 0.00002 -0.00003 0.00007 0.00003 2.15063 A17 2.11011 0.00002 0.00022 -0.00002 0.00020 2.11031 A18 2.12136 0.00003 0.00004 0.00009 0.00014 2.12149 A19 2.03231 -0.00001 0.00010 -0.00005 0.00005 2.03236 A20 2.10690 -0.00002 -0.00009 -0.00002 -0.00012 2.10678 A21 2.09851 0.00001 0.00013 0.00002 0.00015 2.09866 A22 2.06353 -0.00001 0.00003 -0.00001 0.00002 2.06355 A23 2.11534 0.00000 -0.00012 0.00000 -0.00012 2.11523 A24 2.15251 0.00000 -0.00002 0.00001 0.00000 2.15250 A25 2.15817 0.00000 0.00002 0.00000 0.00002 2.15818 A26 1.97251 0.00000 0.00000 -0.00002 -0.00001 1.97250 A27 2.15467 0.00000 0.00001 -0.00002 -0.00001 2.15466 A28 2.15781 0.00000 0.00003 0.00001 0.00004 2.15785 A29 1.97065 0.00000 -0.00003 0.00000 -0.00003 1.97062 D1 1.91349 0.00006 0.00007 0.00036 0.00043 1.91392 D2 -0.93850 -0.00002 0.00030 0.00005 0.00034 -0.93816 D3 1.17698 0.00004 0.00017 -0.00001 0.00016 1.17714 D4 -3.07185 0.00000 0.00030 -0.00001 0.00029 -3.07156 D5 1.19728 -0.00016 0.00024 0.00044 0.00068 1.19795 D6 -0.37268 -0.00001 -0.00093 -0.00001 -0.00095 -0.37363 D7 2.93545 -0.00011 -0.00030 -0.00030 -0.00059 2.93486 D8 -1.79909 -0.00010 0.00156 0.00027 0.00183 -1.79726 D9 2.91414 0.00006 0.00038 -0.00018 0.00021 2.91434 D10 -0.06092 -0.00004 0.00102 -0.00046 0.00056 -0.06036 D11 0.00695 -0.00001 0.00015 -0.00053 -0.00038 0.00657 D12 -3.02044 0.00001 -0.00022 -0.00068 -0.00090 -3.02134 D13 3.00762 -0.00007 -0.00113 -0.00036 -0.00149 3.00612 D14 -0.01978 -0.00004 -0.00150 -0.00051 -0.00201 -0.02179 D15 -1.24621 0.00024 0.00039 0.00124 0.00163 -1.24458 D16 1.91451 0.00020 0.00110 0.00131 0.00242 1.91693 D17 0.38698 0.00000 0.00148 0.00129 0.00277 0.38975 D18 -2.73549 -0.00004 0.00220 0.00136 0.00356 -2.73192 D19 -2.91353 0.00010 0.00087 0.00158 0.00245 -2.91108 D20 0.24719 0.00006 0.00159 0.00165 0.00324 0.25043 D21 -0.05334 0.00004 -0.00113 -0.00194 -0.00307 -0.05641 D22 3.10390 0.00000 -0.00152 -0.00180 -0.00332 3.10058 D23 3.06848 0.00008 -0.00187 -0.00201 -0.00388 3.06459 D24 -0.05747 0.00003 -0.00226 -0.00188 -0.00414 -0.06161 D25 -0.02761 0.00001 -0.00087 -0.00040 -0.00126 -0.02888 D26 3.11261 0.00003 -0.00071 0.00015 -0.00056 3.11205 D27 3.13457 -0.00003 -0.00010 -0.00032 -0.00041 3.13416 D28 -0.00839 -0.00001 0.00006 0.00023 0.00029 -0.00810 D29 -0.29617 -0.00004 0.00042 0.00151 0.00193 -0.29425 D30 3.07090 -0.00002 0.00017 0.00144 0.00161 3.07251 D31 2.83017 0.00000 0.00079 0.00138 0.00217 2.83234 D32 -0.08594 0.00002 0.00054 0.00131 0.00185 -0.08409 D33 3.12905 0.00001 0.00015 -0.00044 -0.00029 3.12876 D34 0.00006 0.00002 0.00010 -0.00006 0.00005 0.00011 D35 0.00386 -0.00003 -0.00025 -0.00030 -0.00055 0.00331 D36 -3.12513 -0.00002 -0.00030 0.00009 -0.00021 -3.12534 D37 0.33407 0.00003 0.00015 -0.00024 -0.00009 0.33398 D38 -2.92517 0.00001 0.00054 -0.00008 0.00046 -2.92471 D39 -3.04254 0.00001 0.00044 -0.00017 0.00027 -3.04227 D40 -0.01859 -0.00001 0.00083 -0.00001 0.00082 -0.01777 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008118 0.001800 NO RMS Displacement 0.002310 0.001200 NO Predicted change in Energy=-4.747139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.450935 -2.413539 -1.323938 2 8 0 -4.381957 -3.481881 -1.444730 3 8 0 -3.445297 -1.083633 -1.881143 4 6 0 -4.922217 0.025916 -0.069068 5 6 0 -3.758011 0.529830 -0.574512 6 6 0 -2.448367 0.210291 0.043876 7 6 0 -2.396171 -1.031232 0.862332 8 6 0 -3.674335 -1.753462 1.019070 9 6 0 -4.871884 -1.154190 0.748714 10 1 0 -1.437893 1.926340 -0.726810 11 1 0 -5.891528 0.409863 -0.374935 12 1 0 -3.759342 1.300359 -1.347082 13 6 0 -1.399341 1.028631 -0.126426 14 6 0 -1.274616 -1.479388 1.447950 15 1 0 -3.634487 -2.700281 1.561151 16 1 0 -5.814856 -1.612939 1.051900 17 1 0 -1.234963 -2.373180 2.051821 18 1 0 -0.430185 0.860908 0.320997 19 1 0 -0.320701 -0.978984 1.374740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422233 0.000000 3 O 1.441930 2.611395 0.000000 4 C 3.112927 3.806438 2.587665 0.000000 5 C 3.052762 4.152158 2.099604 1.365569 0.000000 6 C 3.124187 4.425704 2.524640 2.483281 1.483130 7 C 2.793399 3.907885 2.937698 2.892400 2.521118 8 C 2.444442 3.091679 2.985359 2.430523 2.785664 9 C 2.810862 3.235641 2.992705 1.436646 2.414035 10 H 4.821147 6.199338 3.797644 4.023028 2.712266 11 H 3.850805 4.309169 3.237783 1.086523 2.146187 12 H 3.726753 4.823589 2.463181 2.147045 1.091138 13 C 4.182298 5.565847 3.424417 3.663248 2.452124 14 C 3.645870 4.693948 3.993913 4.227561 3.780814 15 H 2.905107 3.194516 3.807720 3.427537 3.874264 16 H 3.445822 3.432099 3.807587 2.176975 3.386338 17 H 4.038305 4.833080 4.692198 4.883613 4.657345 18 H 4.748974 6.131405 4.209699 4.585599 3.462077 19 H 4.374835 5.541454 4.513848 4.926293 4.229799 6 7 8 9 10 6 C 0.000000 7 C 1.487942 0.000000 8 C 2.512036 1.476443 0.000000 9 C 2.869153 2.481367 1.366142 0.000000 10 H 2.135379 3.491547 4.646581 4.843464 0.000000 11 H 3.474275 3.978077 3.396935 2.179111 4.717879 12 H 2.200379 3.489421 3.864159 3.413931 2.483086 13 C 1.341321 2.492859 3.771976 4.193941 1.080661 14 C 2.490808 1.342266 2.453101 3.678997 4.044159 15 H 3.490047 2.192601 1.091744 2.140468 5.609404 16 H 3.958980 3.473000 2.145380 1.091589 5.903229 17 H 3.489772 2.136379 2.720507 4.051076 5.123265 18 H 2.138495 2.781787 4.224541 4.896148 1.802365 19 H 2.777145 2.138427 3.460228 4.597377 3.755733 11 12 13 14 15 11 H 0.000000 12 H 2.506844 0.000000 13 C 4.541407 2.670851 0.000000 14 C 5.311125 4.659727 2.963845 0.000000 15 H 4.302982 4.947578 4.663537 2.659395 0.000000 16 H 2.476583 4.297389 5.278553 4.559437 2.489108 17 H 5.942901 5.605348 4.042784 1.079397 2.470924 18 H 5.523951 3.749519 1.080547 2.731314 4.948495 19 H 6.002030 4.942466 2.729007 1.079685 3.738822 16 17 18 19 16 H 0.000000 17 H 4.749024 0.000000 18 H 5.970664 3.755363 0.000000 19 H 5.540024 1.799472 2.123102 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 16 0 -1.422234 -0.366813 -0.782012 2 8 0 -2.768618 -0.542473 -0.358760 3 8 0 -0.702962 0.804336 -1.218154 4 6 0 -0.055777 1.672756 1.131954 5 6 0 0.777293 1.578020 0.054087 6 6 0 1.563918 0.347663 -0.204983 7 6 0 1.045474 -0.903098 0.412095 8 6 0 -0.147979 -0.752197 1.268122 9 6 0 -0.532206 0.466809 1.750550 10 1 0 3.057000 1.309352 -1.390606 11 1 0 -0.473044 2.624262 1.449850 12 1 0 1.011197 2.447253 -0.562603 13 6 0 2.686040 0.400913 -0.937887 14 6 0 1.618336 -2.103712 0.233114 15 1 0 -0.576219 -1.671755 1.671767 16 1 0 -1.285241 0.552144 2.536186 17 1 0 1.252181 -3.011464 0.688101 18 1 0 3.312616 -0.456651 -1.136807 19 1 0 2.499297 -2.261962 -0.370694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5035737 0.9289909 0.8575628 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 346.1832604921 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000228 0.000007 0.000129 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329464507166E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000396948 -0.001515882 -0.005469653 2 8 0.000107016 0.000088529 0.000004038 3 8 0.001620803 -0.008566025 -0.006831122 4 6 0.000033000 -0.000012045 -0.000086770 5 6 -0.001619112 0.008514987 0.006987935 6 6 -0.000021348 0.000016916 0.000002431 7 6 0.000010774 -0.000009016 -0.000005653 8 6 -0.000553650 0.001577340 0.005412451 9 6 0.000032455 -0.000039684 0.000040882 10 1 -0.000003459 0.000006275 0.000008181 11 1 0.000014120 -0.000001945 0.000029839 12 1 0.000019334 -0.000053459 -0.000060402 13 6 -0.000008682 -0.000009257 -0.000007590 14 6 -0.000022801 0.000012576 -0.000009290 15 1 0.000002925 -0.000005112 0.000003286 16 1 0.000000797 -0.000000014 -0.000011661 17 1 -0.000002457 -0.000003222 -0.000003145 18 1 -0.000005079 0.000001646 0.000004113 19 1 -0.000001582 -0.000002606 -0.000007870 ------------------------------------------------------------------- Cartesian Forces: Max 0.008566025 RMS 0.002336327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010845992 RMS 0.001310362 Search for a local minimum. Step number 13 out of a maximum of 99 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 5 6 7 8 9 10 11 12 13 DE= -6.58D-07 DEPred=-4.75D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.16D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00210 0.01054 0.01261 0.01696 0.01944 Eigenvalues --- 0.02067 0.02405 0.02508 0.02688 0.02820 Eigenvalues --- 0.02849 0.02864 0.03758 0.03856 0.04224 Eigenvalues --- 0.09890 0.12093 0.15616 0.15633 0.15893 Eigenvalues --- 0.15999 0.16004 0.16007 0.16046 0.18437 Eigenvalues --- 0.19533 0.21792 0.22688 0.24526 0.24969 Eigenvalues --- 0.25638 0.33829 0.34184 0.34796 0.34877 Eigenvalues --- 0.34980 0.35146 0.35990 0.36011 0.36046 Eigenvalues --- 0.36084 0.36700 0.40298 0.53096 0.56141 Eigenvalues --- 0.58186 0.76624 1.11323 1.167691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.92697084D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56704 -0.58609 -0.07232 0.10138 -0.01000 Iteration 1 RMS(Cart)= 0.00187573 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68763 -0.00014 -0.00012 -0.00008 -0.00019 2.68744 R2 2.72485 -0.00008 0.00006 -0.00004 0.00001 2.72487 R3 4.61933 0.00587 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01085 0.00000 0.00000 0.00000 3.96768 R5 2.58055 -0.00007 -0.00003 0.00001 -0.00002 2.58053 R6 2.71487 -0.00002 0.00004 0.00003 0.00007 2.71493 R7 2.05323 -0.00002 0.00004 -0.00003 0.00001 2.05324 R8 2.80271 -0.00007 0.00006 -0.00002 0.00004 2.80275 R9 2.06195 0.00000 0.00001 0.00002 0.00002 2.06197 R10 2.81180 -0.00005 0.00012 -0.00018 -0.00005 2.81175 R11 2.53473 -0.00001 0.00006 -0.00008 -0.00003 2.53470 R12 2.79007 -0.00003 0.00001 0.00001 0.00001 2.79009 R13 2.53652 -0.00003 0.00007 -0.00007 -0.00001 2.53651 R14 2.58163 -0.00006 0.00004 -0.00004 0.00000 2.58164 R15 2.06310 0.00001 -0.00004 0.00003 -0.00001 2.06309 R16 2.06280 0.00000 0.00002 -0.00001 0.00001 2.06281 R17 2.04215 0.00000 0.00000 -0.00001 0.00000 2.04215 R18 2.04194 0.00000 0.00001 -0.00001 0.00000 2.04193 R19 2.03976 0.00000 0.00001 0.00000 0.00000 2.03977 R20 2.04031 0.00000 0.00000 -0.00001 -0.00001 2.04030 A1 2.29502 0.00004 0.00007 0.00011 0.00018 2.29520 A2 2.05747 -0.00057 -0.00048 0.00007 -0.00041 2.05707 A3 2.07595 -0.00003 -0.00010 -0.00001 -0.00011 2.07584 A4 2.12466 0.00004 0.00008 0.00007 0.00015 2.12480 A5 2.07347 -0.00001 -0.00003 -0.00004 -0.00007 2.07340 A6 1.64461 -0.00018 0.00012 -0.00023 -0.00012 1.64450 A7 1.53318 -0.00009 0.00055 0.00038 0.00093 1.53411 A8 1.67319 0.00018 -0.00080 -0.00042 -0.00122 1.67197 A9 2.11646 0.00007 -0.00009 -0.00004 -0.00013 2.11633 A10 2.11954 -0.00002 0.00012 0.00007 0.00019 2.11973 A11 2.03581 -0.00004 -0.00002 0.00002 0.00000 2.03581 A12 2.02650 -0.00004 0.00000 -0.00002 -0.00002 2.02648 A13 2.10159 0.00001 -0.00005 0.00006 0.00001 2.10160 A14 2.15492 0.00003 0.00004 -0.00004 0.00000 2.15492 A15 2.02215 -0.00001 -0.00011 0.00000 -0.00011 2.02204 A16 2.15063 0.00001 0.00005 -0.00008 -0.00003 2.15060 A17 2.11031 0.00000 0.00006 0.00008 0.00014 2.11045 A18 2.12149 0.00003 0.00005 0.00010 0.00015 2.12165 A19 2.03236 -0.00002 0.00001 -0.00002 -0.00001 2.03235 A20 2.10678 -0.00002 -0.00005 0.00000 -0.00005 2.10673 A21 2.09866 -0.00003 0.00007 -0.00007 0.00000 2.09866 A22 2.06355 0.00001 -0.00001 -0.00001 -0.00002 2.06353 A23 2.11523 0.00001 -0.00004 0.00004 0.00000 2.11523 A24 2.15250 0.00000 0.00000 0.00001 0.00000 2.15251 A25 2.15818 0.00000 0.00002 -0.00003 -0.00001 2.15817 A26 1.97250 0.00000 -0.00001 0.00002 0.00001 1.97251 A27 2.15466 0.00000 -0.00001 0.00000 -0.00001 2.15465 A28 2.15785 0.00000 0.00002 -0.00003 0.00000 2.15784 A29 1.97062 0.00000 -0.00001 0.00003 0.00001 1.97063 D1 1.91392 0.00004 0.00057 0.00040 0.00097 1.91488 D2 -0.93816 -0.00004 0.00025 -0.00043 -0.00019 -0.93834 D3 1.17714 0.00003 0.00019 -0.00045 -0.00026 1.17688 D4 -3.07156 -0.00002 0.00023 -0.00040 -0.00018 -3.07174 D5 1.19795 -0.00020 0.00036 0.00031 0.00066 1.19862 D6 -0.37363 0.00001 -0.00035 0.00001 -0.00034 -0.37397 D7 2.93486 -0.00010 -0.00049 -0.00033 -0.00082 2.93404 D8 -1.79726 -0.00015 0.00077 0.00015 0.00092 -1.79634 D9 2.91434 0.00006 0.00006 -0.00015 -0.00009 2.91426 D10 -0.06036 -0.00005 -0.00008 -0.00048 -0.00056 -0.06092 D11 0.00657 -0.00003 -0.00023 -0.00037 -0.00059 0.00598 D12 -3.02134 0.00001 -0.00044 0.00002 -0.00042 -3.02176 D13 3.00612 -0.00008 -0.00062 -0.00020 -0.00082 3.00530 D14 -0.02179 -0.00003 -0.00083 0.00018 -0.00065 -0.02244 D15 -1.24458 0.00025 0.00064 0.00081 0.00144 -1.24314 D16 1.91693 0.00020 0.00097 0.00098 0.00196 1.91889 D17 0.38975 -0.00001 0.00111 0.00076 0.00187 0.39162 D18 -2.73192 -0.00006 0.00144 0.00094 0.00238 -2.72954 D19 -2.91108 0.00010 0.00125 0.00109 0.00234 -2.90874 D20 0.25043 0.00005 0.00159 0.00127 0.00285 0.25329 D21 -0.05641 0.00003 -0.00120 -0.00112 -0.00233 -0.05873 D22 3.10058 -0.00001 -0.00128 -0.00146 -0.00274 3.09784 D23 3.06459 0.00008 -0.00155 -0.00131 -0.00286 3.06174 D24 -0.06161 0.00004 -0.00163 -0.00164 -0.00327 -0.06488 D25 -0.02888 0.00003 -0.00042 0.00011 -0.00032 -0.02919 D26 3.11205 0.00002 -0.00029 -0.00030 -0.00059 3.11146 D27 3.13416 -0.00001 -0.00006 0.00030 0.00024 3.13440 D28 -0.00810 -0.00003 0.00007 -0.00011 -0.00004 -0.00814 D29 -0.29425 -0.00004 0.00070 0.00081 0.00152 -0.29273 D30 3.07251 -0.00002 0.00065 0.00042 0.00107 3.07358 D31 2.83234 0.00000 0.00078 0.00114 0.00192 2.83425 D32 -0.08409 0.00002 0.00073 0.00074 0.00147 -0.08262 D33 3.12876 0.00002 -0.00010 0.00029 0.00019 3.12895 D34 0.00011 0.00002 -0.00004 -0.00011 -0.00015 -0.00004 D35 0.00331 -0.00002 -0.00018 -0.00006 -0.00024 0.00307 D36 -3.12534 -0.00003 -0.00012 -0.00046 -0.00058 -3.12592 D37 0.33398 0.00004 0.00006 -0.00006 0.00000 0.33399 D38 -2.92471 -0.00001 0.00028 -0.00046 -0.00017 -2.92488 D39 -3.04227 0.00002 0.00013 0.00035 0.00048 -3.04179 D40 -0.01777 -0.00003 0.00035 -0.00004 0.00030 -0.01747 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006408 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-2.101076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.451573 -2.414267 -1.322928 2 8 0 -4.382266 -3.482801 -1.443357 3 8 0 -3.445500 -1.084857 -1.881332 4 6 0 -4.922023 0.026024 -0.069942 5 6 0 -3.757611 0.529345 -0.575470 6 6 0 -2.448314 0.210538 0.044079 7 6 0 -2.396015 -1.031250 0.862073 8 6 0 -3.674503 -1.752724 1.019712 9 6 0 -4.871912 -1.153323 0.749011 10 1 0 -1.438571 1.928051 -0.724271 11 1 0 -5.891281 0.409493 -0.376596 12 1 0 -3.758403 1.298590 -1.349336 13 6 0 -1.399898 1.030018 -0.124382 14 6 0 -1.274032 -1.480423 1.446083 15 1 0 -3.634933 -2.699243 1.562328 16 1 0 -5.814983 -1.611545 1.052698 17 1 0 -1.234230 -2.374522 2.049494 18 1 0 -0.431226 0.863111 0.324388 19 1 0 -0.319814 -0.980786 1.371657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422131 0.000000 3 O 1.441937 2.611414 0.000000 4 C 3.112429 3.806502 2.587529 0.000000 5 C 3.052409 4.152196 2.099604 1.365557 0.000000 6 C 3.124874 4.426442 2.525794 2.483200 1.483152 7 C 2.793057 3.907723 2.937782 2.892610 2.521097 8 C 2.444442 3.092055 2.985723 2.430554 2.785561 9 C 2.810742 3.236155 2.992999 1.436681 2.413977 10 H 4.823515 6.201592 3.800549 4.022473 2.712281 11 H 3.849849 4.308719 3.237152 1.086530 2.146267 12 H 3.725608 4.822836 2.462062 2.147158 1.091150 13 C 4.184374 5.567742 3.426961 3.662831 2.452135 14 C 3.644334 4.692494 3.992923 4.227949 3.780742 15 H 2.905088 3.194779 3.808008 3.427533 3.874146 16 H 3.445819 3.432866 3.807936 2.177000 3.386313 17 H 4.036263 4.830986 4.690879 4.884101 4.657288 18 H 4.751563 6.133725 4.212556 4.585135 3.462078 19 H 4.373050 5.539666 4.512503 4.926682 4.229686 6 7 8 9 10 6 C 0.000000 7 C 1.487914 0.000000 8 C 2.511931 1.476450 0.000000 9 C 2.868950 2.481481 1.366144 0.000000 10 H 2.135368 3.491512 4.646394 4.842856 0.000000 11 H 3.474273 3.978307 3.396905 2.179105 4.717363 12 H 2.200409 3.489211 3.863929 3.413919 2.483656 13 C 1.341307 2.492824 3.771794 4.193408 1.080660 14 C 2.490763 1.342263 2.453202 3.679354 4.044157 15 H 3.489981 2.192595 1.091740 2.140437 5.609313 16 H 3.958757 3.473099 2.145384 1.091593 5.902486 17 H 3.489731 2.136373 2.720665 4.051581 5.123248 18 H 2.138473 2.781745 4.224324 4.895508 1.802368 19 H 2.777090 2.138419 3.460302 4.597722 3.755778 11 12 13 14 15 11 H 0.000000 12 H 2.507166 0.000000 13 C 4.541055 2.671178 0.000000 14 C 5.311584 4.659333 2.963869 0.000000 15 H 4.302879 4.947293 4.663450 2.659491 0.000000 16 H 2.476549 4.297461 5.277911 4.559845 2.489062 17 H 5.943465 5.604931 4.042781 1.079399 2.471063 18 H 5.523526 3.749814 1.080545 2.731423 4.948393 19 H 6.002542 4.941989 2.729111 1.079680 3.738912 16 17 18 19 16 H 0.000000 17 H 4.749635 0.000000 18 H 5.969857 3.755406 0.000000 19 H 5.540440 1.799477 2.123474 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 16 0 -1.422650 -0.367181 -0.781009 2 8 0 -2.769003 -0.542227 -0.357748 3 8 0 -0.703259 0.803098 -1.219309 4 6 0 -0.055158 1.674299 1.129368 5 6 0 0.777731 1.577654 0.051545 6 6 0 1.564538 0.346881 -0.205110 7 6 0 1.045010 -0.903105 0.412558 8 6 0 -0.147818 -0.750462 1.269160 9 6 0 -0.531459 0.469336 1.750056 10 1 0 3.059888 1.307196 -1.388968 11 1 0 -0.472606 2.626271 1.445648 12 1 0 1.011095 2.445533 -0.567273 13 6 0 2.688010 0.399267 -0.935979 14 6 0 1.616164 -2.104471 0.233191 15 1 0 -0.576351 -1.669284 1.674157 16 1 0 -1.284080 0.555993 2.535949 17 1 0 1.249134 -3.011730 0.688462 18 1 0 3.315006 -0.458513 -1.132617 19 1 0 2.496302 -2.263935 -0.371488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5039741 0.9289766 0.8573087 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 346.1795272278 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000513 -0.000008 0.000216 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329432995846E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000472999 -0.001461753 -0.005499929 2 8 0.000046863 0.000033047 0.000005822 3 8 0.001623338 -0.008580568 -0.006786591 4 6 0.000029649 -0.000032394 -0.000066642 5 6 -0.001603335 0.008509412 0.006928514 6 6 -0.000042237 0.000032413 -0.000000546 7 6 -0.000006591 -0.000024511 -0.000018028 8 6 -0.000556122 0.001575036 0.005415359 9 6 0.000033867 -0.000026007 0.000036534 10 1 -0.000001381 0.000004619 0.000003257 11 1 0.000025063 0.000005978 0.000031788 12 1 0.000009560 -0.000032692 -0.000029958 13 6 -0.000010452 -0.000000392 -0.000008745 14 6 -0.000025275 -0.000003969 -0.000015658 15 1 0.000005021 -0.000003537 0.000014272 16 1 0.000004700 0.000001836 -0.000012298 17 1 -0.000003439 0.000001817 0.000003453 18 1 -0.000000657 -0.000001512 -0.000000675 19 1 -0.000001572 0.000003177 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.008580568 RMS 0.002332276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010838604 RMS 0.001310222 Search for a local minimum. Step number 14 out of a maximum of 99 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 5 6 7 8 9 10 11 12 13 14 DE= -3.15D-07 DEPred=-2.10D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 8.88D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00178 0.01044 0.01234 0.01700 0.01950 Eigenvalues --- 0.02109 0.02289 0.02428 0.02714 0.02820 Eigenvalues --- 0.02839 0.02884 0.03488 0.03775 0.03920 Eigenvalues --- 0.10035 0.12099 0.15504 0.15677 0.15887 Eigenvalues --- 0.15999 0.16004 0.16007 0.16043 0.18275 Eigenvalues --- 0.19409 0.21721 0.22782 0.24971 0.25373 Eigenvalues --- 0.26058 0.33895 0.34334 0.34813 0.34879 Eigenvalues --- 0.34981 0.35220 0.35994 0.36000 0.36045 Eigenvalues --- 0.36088 0.36656 0.40791 0.53343 0.56056 Eigenvalues --- 0.57926 0.76721 1.04763 1.189261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.89023425D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75356 -0.73185 -0.23553 0.23928 -0.02546 Iteration 1 RMS(Cart)= 0.00130694 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68744 -0.00006 -0.00016 -0.00001 -0.00017 2.68727 R2 2.72487 -0.00009 -0.00007 -0.00008 -0.00015 2.72472 R3 4.61933 0.00589 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01084 0.00000 0.00000 0.00000 3.96768 R5 2.58053 -0.00006 -0.00005 -0.00001 -0.00006 2.58046 R6 2.71493 -0.00004 0.00007 0.00001 0.00007 2.71501 R7 2.05324 -0.00003 -0.00005 -0.00002 -0.00007 2.05317 R8 2.80275 -0.00009 -0.00007 -0.00004 -0.00011 2.80264 R9 2.06197 0.00000 0.00002 -0.00001 0.00001 2.06199 R10 2.81175 -0.00003 -0.00006 0.00011 0.00005 2.81180 R11 2.53470 -0.00001 -0.00004 0.00005 0.00001 2.53471 R12 2.79009 -0.00004 0.00000 -0.00002 -0.00002 2.79007 R13 2.53651 -0.00003 -0.00005 0.00005 0.00000 2.53651 R14 2.58164 -0.00007 -0.00003 -0.00007 -0.00010 2.58154 R15 2.06309 0.00001 0.00002 0.00002 0.00003 2.06312 R16 2.06281 -0.00001 0.00000 -0.00002 -0.00003 2.06279 R17 2.04215 0.00000 0.00000 0.00001 0.00001 2.04216 R18 2.04193 0.00000 -0.00001 0.00001 0.00000 2.04194 R19 2.03977 0.00000 0.00000 0.00000 0.00001 2.03978 R20 2.04030 0.00000 -0.00001 0.00001 0.00000 2.04030 A1 2.29520 0.00003 0.00017 0.00016 0.00032 2.29552 A2 2.05707 -0.00054 -0.00010 0.00016 0.00006 2.05712 A3 2.07584 -0.00002 -0.00004 0.00008 0.00004 2.07588 A4 2.12480 0.00002 0.00013 -0.00004 0.00009 2.12489 A5 2.07340 -0.00001 -0.00007 0.00000 -0.00007 2.07333 A6 1.64450 -0.00015 -0.00024 -0.00013 -0.00037 1.64413 A7 1.53411 -0.00013 0.00052 0.00008 0.00060 1.53471 A8 1.67197 0.00020 -0.00097 0.00012 -0.00085 1.67112 A9 2.11633 0.00007 -0.00002 -0.00008 -0.00010 2.11624 A10 2.11973 -0.00003 0.00016 0.00000 0.00016 2.11989 A11 2.03581 -0.00003 -0.00003 0.00007 0.00004 2.03585 A12 2.02648 -0.00005 -0.00002 -0.00004 -0.00005 2.02642 A13 2.10160 0.00001 -0.00001 -0.00002 -0.00002 2.10158 A14 2.15492 0.00004 0.00002 0.00005 0.00007 2.15499 A15 2.02204 0.00000 -0.00004 0.00004 0.00001 2.02204 A16 2.15060 0.00001 -0.00001 0.00001 0.00000 2.15060 A17 2.11045 -0.00001 0.00004 -0.00005 -0.00001 2.11044 A18 2.12165 0.00002 0.00008 0.00001 0.00009 2.12174 A19 2.03235 -0.00002 -0.00003 -0.00004 -0.00007 2.03227 A20 2.10673 -0.00001 0.00001 -0.00002 -0.00001 2.10672 A21 2.09866 -0.00003 -0.00004 0.00000 -0.00003 2.09863 A22 2.06353 0.00001 -0.00003 -0.00001 -0.00004 2.06349 A23 2.11523 0.00001 0.00004 0.00002 0.00006 2.11529 A24 2.15251 0.00000 0.00000 0.00001 0.00001 2.15252 A25 2.15817 0.00000 -0.00002 0.00001 -0.00001 2.15816 A26 1.97251 0.00000 0.00002 -0.00002 0.00000 1.97251 A27 2.15465 0.00000 -0.00001 0.00001 -0.00001 2.15464 A28 2.15784 0.00000 -0.00001 0.00000 -0.00001 2.15783 A29 1.97063 0.00000 0.00003 -0.00001 0.00001 1.97065 D1 1.91488 0.00001 0.00060 0.00046 0.00106 1.91595 D2 -0.93834 -0.00005 -0.00037 -0.00016 -0.00053 -0.93887 D3 1.17688 0.00001 -0.00035 -0.00023 -0.00058 1.17630 D4 -3.07174 -0.00003 -0.00035 -0.00015 -0.00050 -3.07224 D5 1.19862 -0.00022 0.00040 0.00008 0.00048 1.19910 D6 -0.37397 0.00001 -0.00006 0.00007 0.00001 -0.37396 D7 2.93404 -0.00009 -0.00087 0.00013 -0.00073 2.93331 D8 -1.79634 -0.00018 0.00020 -0.00016 0.00005 -1.79629 D9 2.91426 0.00006 -0.00026 -0.00016 -0.00042 2.91384 D10 -0.06092 -0.00004 -0.00106 -0.00010 -0.00117 -0.06209 D11 0.00598 -0.00004 -0.00032 -0.00025 -0.00058 0.00540 D12 -3.02176 0.00001 -0.00009 -0.00041 -0.00050 -3.02226 D13 3.00530 -0.00008 -0.00011 -0.00003 -0.00014 3.00516 D14 -0.02244 -0.00003 0.00012 -0.00019 -0.00006 -0.02250 D15 -1.24314 0.00024 0.00073 0.00057 0.00130 -1.24184 D16 1.91889 0.00020 0.00080 0.00066 0.00146 1.92035 D17 0.39162 -0.00001 0.00076 0.00046 0.00122 0.39284 D18 -2.72954 -0.00006 0.00084 0.00055 0.00139 -2.72815 D19 -2.90874 0.00008 0.00155 0.00040 0.00195 -2.90679 D20 0.25329 0.00004 0.00162 0.00049 0.00211 0.25540 D21 -0.05873 0.00003 -0.00102 -0.00081 -0.00184 -0.06057 D22 3.09784 0.00000 -0.00107 -0.00071 -0.00178 3.09606 D23 3.06174 0.00008 -0.00110 -0.00091 -0.00201 3.05973 D24 -0.06488 0.00004 -0.00114 -0.00080 -0.00195 -0.06682 D25 -0.02919 0.00003 -0.00004 0.00001 -0.00003 -0.02922 D26 3.11146 0.00002 0.00002 -0.00016 -0.00014 3.11132 D27 3.13440 -0.00002 0.00004 0.00011 0.00015 3.13455 D28 -0.00814 -0.00002 0.00010 -0.00006 0.00004 -0.00810 D29 -0.29273 -0.00004 0.00070 0.00067 0.00137 -0.29136 D30 3.07358 -0.00002 0.00038 0.00094 0.00133 3.07490 D31 2.83425 -0.00001 0.00074 0.00057 0.00131 2.83557 D32 -0.08262 0.00001 0.00043 0.00084 0.00127 -0.08136 D33 3.12895 0.00001 -0.00003 -0.00027 -0.00030 3.12865 D34 -0.00004 0.00002 -0.00011 0.00002 -0.00010 -0.00014 D35 0.00307 -0.00002 -0.00008 -0.00016 -0.00024 0.00283 D36 -3.12592 -0.00002 -0.00016 0.00013 -0.00003 -3.12596 D37 0.33399 0.00004 -0.00001 -0.00013 -0.00014 0.33385 D38 -2.92488 -0.00001 -0.00025 0.00003 -0.00023 -2.92511 D39 -3.04179 0.00002 0.00031 -0.00041 -0.00010 -3.04189 D40 -0.01747 -0.00003 0.00007 -0.00026 -0.00019 -0.01766 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003994 0.001800 NO RMS Displacement 0.001307 0.001200 NO Predicted change in Energy=-1.089439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.451733 -2.414769 -1.322249 2 8 0 -4.381631 -3.483904 -1.442418 3 8 0 -3.445864 -1.085680 -1.881218 4 6 0 -4.921848 0.026123 -0.070569 5 6 0 -3.757340 0.529192 -0.576034 6 6 0 -2.448334 0.210801 0.044207 7 6 0 -2.395997 -1.031365 0.861669 8 6 0 -3.674720 -1.752228 1.020103 9 6 0 -4.871968 -1.152719 0.749191 10 1 0 -1.439095 1.929381 -0.722454 11 1 0 -5.891035 0.409516 -0.377417 12 1 0 -3.757763 1.297459 -1.350882 13 6 0 -1.400301 1.031024 -0.123053 14 6 0 -1.273773 -1.481332 1.444603 15 1 0 -3.635321 -2.698364 1.563437 16 1 0 -5.815141 -1.610473 1.053220 17 1 0 -1.233999 -2.375551 2.047844 18 1 0 -0.431873 0.864496 0.326385 19 1 0 -0.319353 -0.982176 1.369543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422041 0.000000 3 O 1.441859 2.611452 0.000000 4 C 3.112217 3.807111 2.587101 0.000000 5 C 3.052399 4.152746 2.099604 1.365523 0.000000 6 C 3.125320 4.427023 2.526498 2.483053 1.483094 7 C 2.792469 3.907238 2.937448 2.892624 2.521028 8 C 2.444442 3.092319 2.985687 2.430520 2.785563 9 C 2.810819 3.236974 2.992878 1.436719 2.414010 10 H 4.825153 6.203267 3.802690 4.022053 2.712236 11 H 3.849608 4.309437 3.236648 1.086493 2.146258 12 H 3.724930 4.822761 2.461278 2.147229 1.091157 13 C 4.185681 5.568988 3.428689 3.662496 2.452073 14 C 3.642840 4.690838 3.991942 4.228075 3.780646 15 H 2.905394 3.195186 3.808188 3.427530 3.874190 16 H 3.446076 3.434080 3.807862 2.176998 3.386323 17 H 4.034527 4.828868 4.689739 4.884255 4.657201 18 H 4.753012 6.134969 4.214362 4.584792 3.462011 19 H 4.371484 5.537859 4.511456 4.926820 4.229570 6 7 8 9 10 6 C 0.000000 7 C 1.487939 0.000000 8 C 2.511948 1.476440 0.000000 9 C 2.868831 2.481494 1.366093 0.000000 10 H 2.135380 3.491580 4.646372 4.842489 0.000000 11 H 3.474110 3.978286 3.396800 2.179063 4.716864 12 H 2.200387 3.489013 3.863814 3.413961 2.484042 13 C 1.341311 2.492897 3.771774 4.193091 1.080663 14 C 2.490786 1.342262 2.453187 3.679482 4.044308 15 H 3.490020 2.192552 1.091758 2.140400 5.609343 16 H 3.958603 3.473125 2.145365 1.091580 5.901979 17 H 3.489755 2.136372 2.720644 4.051746 5.123383 18 H 2.138471 2.781835 4.224281 4.895137 1.802371 19 H 2.777098 2.138413 3.460286 4.597851 3.755987 11 12 13 14 15 11 H 0.000000 12 H 2.507374 0.000000 13 C 4.540668 2.671363 0.000000 14 C 5.311700 4.659036 2.964032 0.000000 15 H 4.302798 4.947206 4.663464 2.659360 0.000000 16 H 2.476457 4.297509 5.277493 4.560030 2.489064 17 H 5.943608 5.604616 4.042920 1.079403 2.470872 18 H 5.523114 3.749963 1.080546 2.731688 4.948369 19 H 6.002692 4.941671 2.729334 1.079680 3.738789 16 17 18 19 16 H 0.000000 17 H 4.749893 0.000000 18 H 5.969366 3.755627 0.000000 19 H 5.540623 1.799490 2.123920 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 16 0 -1.422956 -0.367378 -0.780216 2 8 0 -2.769314 -0.542079 -0.357130 3 8 0 -0.703317 0.802100 -1.219988 4 6 0 -0.054122 1.675873 1.126958 5 6 0 0.778680 1.577325 0.049284 6 6 0 1.565075 0.345937 -0.205342 7 6 0 1.044203 -0.903145 0.413082 8 6 0 -0.147969 -0.748605 1.270240 9 6 0 -0.530735 0.472007 1.749621 10 1 0 3.062291 1.304390 -1.388372 11 1 0 -0.471040 2.628429 1.442053 12 1 0 1.011803 2.443931 -0.571418 13 6 0 2.689415 0.397073 -0.934971 14 6 0 1.613706 -2.105326 0.233932 15 1 0 -0.576693 -1.666661 1.676818 16 1 0 -1.282944 0.560207 2.535719 17 1 0 1.245864 -3.011879 0.689962 18 1 0 3.316239 -0.461198 -1.130012 19 1 0 2.493304 -2.266182 -0.371166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5041685 0.9290316 0.8571622 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 346.1793652565 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000539 -0.000011 0.000279 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329416567092E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000523419 -0.001471434 -0.005495772 2 8 -0.000000141 -0.000008097 0.000004773 3 8 0.001634892 -0.008549816 -0.006805507 4 6 0.000001891 -0.000022501 -0.000008237 5 6 -0.001613985 0.008492757 0.006857284 6 6 -0.000001691 0.000010856 0.000003514 7 6 0.000004088 0.000002347 -0.000006984 8 6 -0.000527691 0.001553563 0.005444259 9 6 0.000004047 0.000005255 0.000014086 10 1 -0.000001402 0.000000735 0.000002021 11 1 0.000011351 0.000006327 0.000010305 12 1 -0.000000743 -0.000007264 -0.000001525 13 6 -0.000014403 -0.000013543 -0.000001528 14 6 -0.000022348 0.000009596 -0.000002760 15 1 0.000003408 -0.000005223 0.000002536 16 1 0.000001742 -0.000000656 -0.000008473 17 1 -0.000000210 -0.000000867 -0.000003982 18 1 -0.000001437 -0.000001157 -0.000000166 19 1 -0.000000785 -0.000000879 -0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549816 RMS 0.002327632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010853542 RMS 0.001312178 Search for a local minimum. Step number 15 out of a maximum of 99 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 5 6 7 8 9 10 11 12 13 14 15 DE= -1.64D-07 DEPred=-1.09D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.60D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00175 0.01006 0.01239 0.01698 0.01803 Eigenvalues --- 0.02018 0.02215 0.02430 0.02677 0.02803 Eigenvalues --- 0.02825 0.02923 0.03460 0.03775 0.03992 Eigenvalues --- 0.09409 0.12153 0.15542 0.15791 0.15883 Eigenvalues --- 0.15999 0.16001 0.16010 0.16043 0.18541 Eigenvalues --- 0.19397 0.21657 0.22792 0.24962 0.25098 Eigenvalues --- 0.25700 0.33750 0.34392 0.34790 0.34845 Eigenvalues --- 0.34916 0.34981 0.35990 0.36016 0.36051 Eigenvalues --- 0.36087 0.36876 0.39723 0.53261 0.56001 Eigenvalues --- 0.57752 0.71773 1.00505 1.185381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.86046244D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25345 -0.12310 -0.35640 0.23934 -0.01329 Iteration 1 RMS(Cart)= 0.00030129 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68727 0.00001 -0.00003 0.00000 -0.00003 2.68724 R2 2.72472 -0.00005 -0.00008 -0.00004 -0.00012 2.72460 R3 4.61933 0.00590 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01085 0.00000 0.00000 0.00000 3.96768 R5 2.58046 -0.00003 -0.00001 0.00000 -0.00001 2.58045 R6 2.71501 -0.00004 0.00002 -0.00002 0.00000 2.71501 R7 2.05317 -0.00001 -0.00004 0.00000 -0.00004 2.05314 R8 2.80264 -0.00005 -0.00005 -0.00002 -0.00008 2.80257 R9 2.06199 0.00000 0.00001 -0.00002 -0.00001 2.06198 R10 2.81180 -0.00005 -0.00003 0.00001 -0.00002 2.81178 R11 2.53471 -0.00002 -0.00001 -0.00001 -0.00003 2.53468 R12 2.79007 -0.00002 0.00000 -0.00001 -0.00001 2.79006 R13 2.53651 -0.00003 -0.00002 -0.00001 -0.00003 2.53648 R14 2.58154 -0.00002 -0.00005 0.00002 -0.00004 2.58151 R15 2.06312 0.00001 0.00002 0.00000 0.00003 2.06315 R16 2.06279 0.00000 -0.00001 0.00000 -0.00002 2.06277 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.04194 0.00000 0.00000 0.00000 0.00000 2.04193 R19 2.03978 0.00000 0.00000 0.00000 0.00000 2.03977 R20 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A1 2.29552 0.00002 0.00011 0.00008 0.00019 2.29571 A2 2.05712 -0.00054 0.00018 0.00003 0.00022 2.05734 A3 2.07588 -0.00003 0.00004 0.00000 0.00005 2.07593 A4 2.12489 0.00002 0.00002 -0.00004 -0.00002 2.12487 A5 2.07333 0.00000 -0.00002 0.00003 0.00000 2.07333 A6 1.64413 -0.00014 -0.00018 0.00003 -0.00014 1.64398 A7 1.53471 -0.00014 0.00001 0.00005 0.00006 1.53477 A8 1.67112 0.00021 -0.00008 0.00001 -0.00007 1.67105 A9 2.11624 0.00007 0.00001 -0.00003 -0.00002 2.11622 A10 2.11989 -0.00003 0.00002 -0.00001 0.00001 2.11991 A11 2.03585 -0.00002 0.00001 0.00003 0.00003 2.03588 A12 2.02642 -0.00004 -0.00002 -0.00001 -0.00003 2.02640 A13 2.10158 0.00002 0.00001 0.00000 0.00001 2.10158 A14 2.15499 0.00002 0.00001 0.00001 0.00002 2.15501 A15 2.02204 0.00000 0.00004 0.00000 0.00004 2.02208 A16 2.15060 0.00000 -0.00001 0.00000 -0.00001 2.15059 A17 2.11044 0.00000 -0.00002 0.00000 -0.00003 2.11041 A18 2.12174 0.00002 0.00002 -0.00001 0.00000 2.12175 A19 2.03227 -0.00002 -0.00003 0.00000 -0.00003 2.03225 A20 2.10672 -0.00001 0.00001 0.00002 0.00004 2.10676 A21 2.09863 -0.00002 -0.00004 0.00000 -0.00004 2.09858 A22 2.06349 0.00001 -0.00001 -0.00001 -0.00002 2.06347 A23 2.11529 0.00001 0.00004 0.00001 0.00005 2.11534 A24 2.15252 0.00000 0.00000 0.00000 0.00000 2.15252 A25 2.15816 0.00000 -0.00001 0.00000 -0.00001 2.15815 A26 1.97251 0.00000 0.00000 0.00000 0.00001 1.97251 A27 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A28 2.15783 0.00000 -0.00001 0.00000 -0.00001 2.15782 A29 1.97065 0.00000 0.00001 0.00000 0.00001 1.97066 D1 1.91595 0.00000 0.00030 0.00002 0.00032 1.91627 D2 -0.93887 -0.00005 -0.00022 -0.00010 -0.00032 -0.93919 D3 1.17630 0.00001 -0.00021 -0.00013 -0.00034 1.17596 D4 -3.07224 -0.00002 -0.00020 -0.00010 -0.00030 -3.07254 D5 1.19910 -0.00023 0.00006 -0.00007 -0.00001 1.19909 D6 -0.37396 0.00001 0.00016 -0.00014 0.00001 -0.37394 D7 2.93331 -0.00008 -0.00014 -0.00004 -0.00018 2.93313 D8 -1.79629 -0.00018 -0.00025 0.00000 -0.00025 -1.79654 D9 2.91384 0.00006 -0.00015 -0.00008 -0.00023 2.91361 D10 -0.06209 -0.00002 -0.00045 0.00003 -0.00042 -0.06251 D11 0.00540 -0.00003 -0.00015 0.00007 -0.00008 0.00532 D12 -3.02226 0.00002 0.00000 0.00009 0.00010 -3.02217 D13 3.00516 -0.00009 0.00016 0.00000 0.00015 3.00531 D14 -0.02250 -0.00004 0.00031 0.00002 0.00033 -0.02217 D15 -1.24184 0.00023 0.00018 0.00011 0.00029 -1.24155 D16 1.92035 0.00019 0.00013 0.00010 0.00023 1.92058 D17 0.39284 -0.00001 -0.00002 0.00017 0.00015 0.39300 D18 -2.72815 -0.00005 -0.00007 0.00016 0.00010 -2.72806 D19 -2.90679 0.00007 0.00026 0.00007 0.00033 -2.90646 D20 0.25540 0.00003 0.00021 0.00006 0.00028 0.25567 D21 -0.06057 0.00003 -0.00014 -0.00013 -0.00026 -0.06083 D22 3.09606 0.00000 -0.00014 -0.00021 -0.00035 3.09572 D23 3.05973 0.00008 -0.00009 -0.00012 -0.00020 3.05953 D24 -0.06682 0.00004 -0.00009 -0.00020 -0.00029 -0.06711 D25 -0.02922 0.00002 0.00022 -0.00012 0.00010 -0.02911 D26 3.11132 0.00002 -0.00002 0.00009 0.00007 3.11139 D27 3.13455 -0.00002 0.00017 -0.00013 0.00004 3.13459 D28 -0.00810 -0.00002 -0.00007 0.00008 0.00001 -0.00809 D29 -0.29136 -0.00005 0.00015 0.00006 0.00021 -0.29115 D30 3.07490 -0.00002 0.00015 -0.00002 0.00012 3.07503 D31 2.83557 -0.00001 0.00015 0.00014 0.00029 2.83586 D32 -0.08136 0.00001 0.00015 0.00006 0.00020 -0.08115 D33 3.12865 0.00002 0.00002 0.00010 0.00013 3.12877 D34 -0.00014 0.00002 -0.00005 -0.00003 -0.00008 -0.00022 D35 0.00283 -0.00002 0.00002 0.00002 0.00004 0.00287 D36 -3.12596 -0.00002 -0.00005 -0.00012 -0.00017 -3.12613 D37 0.33385 0.00004 -0.00002 -0.00003 -0.00004 0.33380 D38 -2.92511 -0.00001 -0.00018 -0.00006 -0.00023 -2.92534 D39 -3.04189 0.00002 -0.00002 0.00006 0.00004 -3.04185 D40 -0.01766 -0.00003 -0.00018 0.00003 -0.00015 -0.01781 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-2.061054D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4419 -DE/DX = 0.0 ! ! R3 R(1,8) 2.4444 -DE/DX = 0.0059 ! ! R4 R(3,5) 2.0996 -DE/DX = 0.0109 ! ! R5 R(4,5) 1.3655 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4367 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0865 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4831 -DE/DX = -0.0001 ! ! R9 R(5,12) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4879 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3413 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4764 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3423 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3661 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0918 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0916 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0807 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0805 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0794 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 131.5238 -DE/DX = 0.0 ! ! A2 A(1,3,5) 117.8645 -DE/DX = -0.0005 ! ! A3 A(5,4,9) 118.9392 -DE/DX = 0.0 ! ! A4 A(5,4,11) 121.7475 -DE/DX = 0.0 ! ! A5 A(9,4,11) 118.793 -DE/DX = 0.0 ! ! A6 A(3,5,4) 94.2014 -DE/DX = -0.0001 ! ! A7 A(3,5,6) 87.9322 -DE/DX = -0.0001 ! ! A8 A(3,5,12) 95.7483 -DE/DX = 0.0002 ! ! A9 A(4,5,6) 121.2515 -DE/DX = 0.0001 ! ! A10 A(4,5,12) 121.461 -DE/DX = 0.0 ! ! A11 A(6,5,12) 116.6456 -DE/DX = 0.0 ! ! A12 A(5,6,7) 116.1055 -DE/DX = 0.0 ! ! A13 A(5,6,13) 120.4114 -DE/DX = 0.0 ! ! A14 A(7,6,13) 123.4718 -DE/DX = 0.0 ! ! A15 A(6,7,8) 115.8546 -DE/DX = 0.0 ! ! A16 A(6,7,14) 123.2205 -DE/DX = 0.0 ! ! A17 A(8,7,14) 120.9192 -DE/DX = 0.0 ! ! A18 A(7,8,9) 121.5669 -DE/DX = 0.0 ! ! A19 A(7,8,15) 116.4406 -DE/DX = 0.0 ! ! A20 A(9,8,15) 120.7061 -DE/DX = 0.0 ! ! A21 A(4,9,8) 120.2424 -DE/DX = 0.0 ! ! A22 A(4,9,16) 118.2293 -DE/DX = 0.0 ! ! A23 A(8,9,16) 121.1971 -DE/DX = 0.0 ! ! A24 A(6,13,10) 123.3302 -DE/DX = 0.0 ! ! A25 A(6,13,18) 123.6534 -DE/DX = 0.0 ! ! A26 A(10,13,18) 113.0163 -DE/DX = 0.0 ! ! A27 A(7,14,17) 123.4519 -DE/DX = 0.0 ! ! A28 A(7,14,19) 123.6348 -DE/DX = 0.0 ! ! A29 A(17,14,19) 112.9098 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 109.7757 -DE/DX = 0.0 ! ! D2 D(1,3,5,4) -53.7933 -DE/DX = 0.0 ! ! D3 D(1,3,5,6) 67.3969 -DE/DX = 0.0 ! ! D4 D(1,3,5,12) -176.0263 -DE/DX = 0.0 ! ! D5 D(9,4,5,3) 68.7034 -DE/DX = -0.0002 ! ! D6 D(9,4,5,6) -21.4261 -DE/DX = 0.0 ! ! D7 D(9,4,5,12) 168.0661 -DE/DX = -0.0001 ! ! D8 D(11,4,5,3) -102.9201 -DE/DX = -0.0002 ! ! D9 D(11,4,5,6) 166.9505 -DE/DX = 0.0001 ! ! D10 D(11,4,5,12) -3.5573 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) 0.3093 -DE/DX = 0.0 ! ! D12 D(5,4,9,16) -173.163 -DE/DX = 0.0 ! ! D13 D(11,4,9,8) 172.1829 -DE/DX = -0.0001 ! ! D14 D(11,4,9,16) -1.2894 -DE/DX = 0.0 ! ! D15 D(3,5,6,7) -71.1522 -DE/DX = 0.0002 ! ! D16 D(3,5,6,13) 110.0279 -DE/DX = 0.0002 ! ! D17 D(4,5,6,7) 22.5082 -DE/DX = 0.0 ! ! D18 D(4,5,6,13) -156.3116 -DE/DX = -0.0001 ! ! D19 D(12,5,6,7) -166.547 -DE/DX = 0.0001 ! ! D20 D(12,5,6,13) 14.6332 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -3.4702 -DE/DX = 0.0 ! ! D22 D(5,6,7,14) 177.3914 -DE/DX = 0.0 ! ! D23 D(13,6,7,8) 175.3096 -DE/DX = 0.0001 ! ! D24 D(13,6,7,14) -3.8287 -DE/DX = 0.0 ! ! D25 D(5,6,13,10) -1.674 -DE/DX = 0.0 ! ! D26 D(5,6,13,18) 178.2653 -DE/DX = 0.0 ! ! D27 D(7,6,13,10) 179.5965 -DE/DX = 0.0 ! ! D28 D(7,6,13,18) -0.4642 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -16.6938 -DE/DX = 0.0 ! ! D30 D(6,7,8,15) 176.1789 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) 162.4659 -DE/DX = 0.0 ! ! D32 D(14,7,8,15) -4.6613 -DE/DX = 0.0 ! ! D33 D(6,7,14,17) 179.2582 -DE/DX = 0.0 ! ! D34 D(6,7,14,19) -0.008 -DE/DX = 0.0 ! ! D35 D(8,7,14,17) 0.1621 -DE/DX = 0.0 ! ! D36 D(8,7,14,19) -179.1041 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 19.1281 -DE/DX = 0.0 ! ! D38 D(7,8,9,16) -167.5964 -DE/DX = 0.0 ! ! D39 D(15,8,9,4) -174.2874 -DE/DX = 0.0 ! ! D40 D(15,8,9,16) -1.0118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.451733 -2.414769 -1.322249 2 8 0 -4.381631 -3.483904 -1.442418 3 8 0 -3.445864 -1.085680 -1.881218 4 6 0 -4.921848 0.026123 -0.070569 5 6 0 -3.757340 0.529192 -0.576034 6 6 0 -2.448334 0.210801 0.044207 7 6 0 -2.395997 -1.031365 0.861669 8 6 0 -3.674720 -1.752228 1.020103 9 6 0 -4.871968 -1.152719 0.749191 10 1 0 -1.439095 1.929381 -0.722454 11 1 0 -5.891035 0.409516 -0.377417 12 1 0 -3.757763 1.297459 -1.350882 13 6 0 -1.400301 1.031024 -0.123053 14 6 0 -1.273773 -1.481332 1.444603 15 1 0 -3.635321 -2.698364 1.563437 16 1 0 -5.815141 -1.610473 1.053220 17 1 0 -1.233999 -2.375551 2.047844 18 1 0 -0.431873 0.864496 0.326385 19 1 0 -0.319353 -0.982176 1.369543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422041 0.000000 3 O 1.441859 2.611452 0.000000 4 C 3.112217 3.807111 2.587101 0.000000 5 C 3.052399 4.152746 2.099604 1.365523 0.000000 6 C 3.125320 4.427023 2.526498 2.483053 1.483094 7 C 2.792469 3.907238 2.937448 2.892624 2.521028 8 C 2.444442 3.092319 2.985687 2.430520 2.785563 9 C 2.810819 3.236974 2.992878 1.436719 2.414010 10 H 4.825153 6.203267 3.802690 4.022053 2.712236 11 H 3.849608 4.309437 3.236648 1.086493 2.146258 12 H 3.724930 4.822761 2.461278 2.147229 1.091157 13 C 4.185681 5.568988 3.428689 3.662496 2.452073 14 C 3.642840 4.690838 3.991942 4.228075 3.780646 15 H 2.905394 3.195186 3.808188 3.427530 3.874190 16 H 3.446076 3.434080 3.807862 2.176998 3.386323 17 H 4.034527 4.828868 4.689739 4.884255 4.657201 18 H 4.753012 6.134969 4.214362 4.584792 3.462011 19 H 4.371484 5.537859 4.511456 4.926820 4.229570 6 7 8 9 10 6 C 0.000000 7 C 1.487939 0.000000 8 C 2.511948 1.476440 0.000000 9 C 2.868831 2.481494 1.366093 0.000000 10 H 2.135380 3.491580 4.646372 4.842489 0.000000 11 H 3.474110 3.978286 3.396800 2.179063 4.716864 12 H 2.200387 3.489013 3.863814 3.413961 2.484042 13 C 1.341311 2.492897 3.771774 4.193091 1.080663 14 C 2.490786 1.342262 2.453187 3.679482 4.044308 15 H 3.490020 2.192552 1.091758 2.140400 5.609343 16 H 3.958603 3.473125 2.145365 1.091580 5.901979 17 H 3.489755 2.136372 2.720644 4.051746 5.123383 18 H 2.138471 2.781835 4.224281 4.895137 1.802371 19 H 2.777098 2.138413 3.460286 4.597851 3.755987 11 12 13 14 15 11 H 0.000000 12 H 2.507374 0.000000 13 C 4.540668 2.671363 0.000000 14 C 5.311700 4.659036 2.964032 0.000000 15 H 4.302798 4.947206 4.663464 2.659360 0.000000 16 H 2.476457 4.297509 5.277493 4.560030 2.489064 17 H 5.943608 5.604616 4.042920 1.079403 2.470872 18 H 5.523114 3.749963 1.080546 2.731688 4.948369 19 H 6.002692 4.941671 2.729334 1.079680 3.738789 16 17 18 19 16 H 0.000000 17 H 4.749893 0.000000 18 H 5.969366 3.755627 0.000000 19 H 5.540623 1.799490 2.123920 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 16 0 -1.422956 -0.367378 -0.780216 2 8 0 -2.769314 -0.542079 -0.357130 3 8 0 -0.703317 0.802100 -1.219988 4 6 0 -0.054122 1.675873 1.126958 5 6 0 0.778680 1.577325 0.049284 6 6 0 1.565075 0.345937 -0.205342 7 6 0 1.044203 -0.903145 0.413082 8 6 0 -0.147969 -0.748605 1.270240 9 6 0 -0.530735 0.472007 1.749621 10 1 0 3.062291 1.304390 -1.388372 11 1 0 -0.471040 2.628429 1.442053 12 1 0 1.011803 2.443931 -0.571418 13 6 0 2.689415 0.397073 -0.934971 14 6 0 1.613706 -2.105326 0.233932 15 1 0 -0.576693 -1.666661 1.676818 16 1 0 -1.282944 0.560207 2.535719 17 1 0 1.245864 -3.011879 0.689962 18 1 0 3.316239 -0.461198 -1.130012 19 1 0 2.493304 -2.266182 -0.371166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5041685 0.9290316 0.8571622 ********************************************************************** 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 -- -1.17677 -1.10927 -1.08258 -1.01749 -0.99426 Alpha occ. eigenvalues -- -0.90425 -0.84538 -0.77212 -0.74187 -0.72061 Alpha occ. eigenvalues -- -0.63404 -0.60969 -0.59922 -0.57956 -0.54416 Alpha occ. eigenvalues -- -0.54233 -0.52907 -0.52510 -0.51267 -0.49261 Alpha occ. eigenvalues -- -0.47680 -0.45469 -0.44111 -0.43574 -0.42902 Alpha occ. eigenvalues -- -0.40374 -0.38149 -0.34758 -0.31848 Alpha virt. eigenvalues -- -0.03219 -0.01337 0.01641 0.02807 0.04451 Alpha virt. eigenvalues -- 0.08450 0.10269 0.13506 0.13547 0.14956 Alpha virt. eigenvalues -- 0.16301 0.17713 0.18932 0.19514 0.20443 Alpha virt. eigenvalues -- 0.20999 0.21220 0.21400 0.21770 0.22168 Alpha virt. eigenvalues -- 0.22243 0.22661 0.23430 0.28535 0.29488 Alpha virt. eigenvalues -- 0.29970 0.30633 0.33695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.824729 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.612247 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.611961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.293144 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.963878 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.982856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.917003 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.292979 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.041055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841350 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834198 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851534 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.338009 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.390771 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832988 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851631 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841471 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838301 Mulliken charges: 1 1 S 1.175271 2 O -0.612247 3 O -0.611961 4 C -0.293144 5 C 0.036122 6 C 0.017144 7 C 0.082997 8 C -0.292979 9 C -0.041055 10 H 0.158650 11 H 0.165802 12 H 0.148466 13 C -0.338009 14 C -0.390771 15 H 0.167012 16 H 0.148369 17 H 0.160104 18 H 0.158529 19 H 0.161699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.175271 2 O -0.612247 3 O -0.611961 4 C -0.127341 5 C 0.184588 6 C 0.017144 7 C 0.082997 8 C -0.125967 9 C 0.107315 13 C -0.020830 14 C -0.068969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0398 Y= -0.5082 Z= 0.1243 Tot= 2.1058 N-N= 3.461793652565D+02 E-N=-6.206165079815D+02 KE=-3.449227036745D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8O2S1|AT3815|30-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|S,-3.4517328353,-2.4147685338,-1.32224 90798|O,-4.3816311869,-3.483903887,-1.4424180709|O,-3.4458639452,-1.08 56801917,-1.8812184523|C,-4.9218481534,0.0261233899,-0.0705686951|C,-3 .7573397676,0.5291922402,-0.5760340265|C,-2.4483337435,0.2108010676,0. 0442065563|C,-2.3959971908,-1.0313653795,0.8616690933|C,-3.6747196965, -1.7522284748,1.0201031496|C,-4.8719682854,-1.1527189099,0.7491907423| H,-1.4390952994,1.9293811,-0.7224541959|H,-5.8910345704,0.4095157614,- 0.3774166042|H,-3.7577626606,1.2974586877,-1.3508819756|C,-1.400300733 9,1.0310235864,-0.1230529397|C,-1.2737733266,-1.481332074,1.4446026733 |H,-3.6353209587,-2.6983640691,1.5634370313|H,-5.81514061,-1.610473345 2,1.0532203006|H,-1.233998602,-2.3755510707,2.0478440895|H,-0.43187278 31,0.8644962235,0.3263852045|H,-0.3193525608,-0.982175761,1.3695433293 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0032942|RMSD=4.707e-009|RMSF =2.328e-003|Dipole=0.5540246,0.4267797,0.4442228|PG=C01 [X(C8H8O2S1)]| |@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:12:59 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-3.4517328353,-2.4147685338,-1.3222490798 O,0,-4.3816311869,-3.483903887,-1.4424180709 O,0,-3.4458639452,-1.0856801917,-1.8812184523 C,0,-4.9218481534,0.0261233899,-0.0705686951 C,0,-3.7573397676,0.5291922402,-0.5760340265 C,0,-2.4483337435,0.2108010676,0.0442065563 C,0,-2.3959971908,-1.0313653795,0.8616690933 C,0,-3.6747196965,-1.7522284748,1.0201031496 C,0,-4.8719682854,-1.1527189099,0.7491907423 H,0,-1.4390952994,1.9293811,-0.7224541959 H,0,-5.8910345704,0.4095157614,-0.3774166042 H,0,-3.7577626606,1.2974586877,-1.3508819756 C,0,-1.4003007339,1.0310235864,-0.1230529397 C,0,-1.2737733266,-1.481332074,1.4446026733 H,0,-3.6353209587,-2.6983640691,1.5634370313 H,0,-5.81514061,-1.6104733452,1.0532203006 H,0,-1.233998602,-2.3755510707,2.0478440895 H,0,-0.4318727831,0.8644962235,0.3263852045 H,0,-0.3193525608,-0.982175761,1.3695433293 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4419 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.4444 frozen, calculate D2E/DX2 analyt! ! R4 R(3,5) 2.0996 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.3655 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4367 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0865 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4831 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4879 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3413 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4764 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3423 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3661 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0918 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0805 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0794 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.5238 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 117.8645 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(5,4,11) 121.7475 calculate D2E/DX2 analytically ! ! A5 A(9,4,11) 118.793 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 94.2014 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 87.9322 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 95.7483 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 121.2515 calculate D2E/DX2 analytically ! ! A10 A(4,5,12) 121.461 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 116.6456 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 116.1055 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 120.4114 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 123.4718 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.8546 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 123.2205 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 120.9192 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 121.5669 calculate D2E/DX2 analytically ! ! A19 A(7,8,15) 116.4406 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 120.7061 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 120.2424 calculate D2E/DX2 analytically ! ! A22 A(4,9,16) 118.2293 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 121.1971 calculate D2E/DX2 analytically ! ! A24 A(6,13,10) 123.3302 calculate D2E/DX2 analytically ! ! A25 A(6,13,18) 123.6534 calculate D2E/DX2 analytically ! ! A26 A(10,13,18) 113.0163 calculate D2E/DX2 analytically ! ! A27 A(7,14,17) 123.4519 calculate D2E/DX2 analytically ! ! A28 A(7,14,19) 123.6348 calculate D2E/DX2 analytically ! ! A29 A(17,14,19) 112.9098 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 109.7757 calculate D2E/DX2 analytically ! ! D2 D(1,3,5,4) -53.7933 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 67.3969 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,12) -176.0263 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,3) 68.7034 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -21.4261 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,12) 168.0661 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,3) -102.9201 calculate D2E/DX2 analytically ! ! D9 D(11,4,5,6) 166.9505 calculate D2E/DX2 analytically ! ! D10 D(11,4,5,12) -3.5573 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) 0.3093 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,16) -173.163 calculate D2E/DX2 analytically ! ! D13 D(11,4,9,8) 172.1829 calculate D2E/DX2 analytically ! ! D14 D(11,4,9,16) -1.2894 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,7) -71.1522 calculate D2E/DX2 analytically ! ! D16 D(3,5,6,13) 110.0279 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 22.5082 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,13) -156.3116 calculate D2E/DX2 analytically ! ! D19 D(12,5,6,7) -166.547 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,13) 14.6332 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) -3.4702 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,14) 177.3914 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,8) 175.3096 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,14) -3.8287 calculate D2E/DX2 analytically ! ! D25 D(5,6,13,10) -1.674 calculate D2E/DX2 analytically ! ! D26 D(5,6,13,18) 178.2653 calculate D2E/DX2 analytically ! ! D27 D(7,6,13,10) 179.5965 calculate D2E/DX2 analytically ! ! D28 D(7,6,13,18) -0.4642 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -16.6938 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,15) 176.1789 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) 162.4659 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,15) -4.6613 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,17) 179.2582 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,19) -0.008 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,17) 0.1621 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,19) -179.1041 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 19.1281 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,16) -167.5964 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,4) -174.2874 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,16) -1.0118 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 16 0 -3.451733 -2.414769 -1.322249 2 8 0 -4.381631 -3.483904 -1.442418 3 8 0 -3.445864 -1.085680 -1.881218 4 6 0 -4.921848 0.026123 -0.070569 5 6 0 -3.757340 0.529192 -0.576034 6 6 0 -2.448334 0.210801 0.044207 7 6 0 -2.395997 -1.031365 0.861669 8 6 0 -3.674720 -1.752228 1.020103 9 6 0 -4.871968 -1.152719 0.749191 10 1 0 -1.439095 1.929381 -0.722454 11 1 0 -5.891035 0.409516 -0.377417 12 1 0 -3.757763 1.297459 -1.350882 13 6 0 -1.400301 1.031024 -0.123053 14 6 0 -1.273773 -1.481332 1.444603 15 1 0 -3.635321 -2.698364 1.563437 16 1 0 -5.815141 -1.610473 1.053220 17 1 0 -1.233999 -2.375551 2.047844 18 1 0 -0.431873 0.864496 0.326385 19 1 0 -0.319353 -0.982176 1.369543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422041 0.000000 3 O 1.441859 2.611452 0.000000 4 C 3.112217 3.807111 2.587101 0.000000 5 C 3.052399 4.152746 2.099604 1.365523 0.000000 6 C 3.125320 4.427023 2.526498 2.483053 1.483094 7 C 2.792469 3.907238 2.937448 2.892624 2.521028 8 C 2.444442 3.092319 2.985687 2.430520 2.785563 9 C 2.810819 3.236974 2.992878 1.436719 2.414010 10 H 4.825153 6.203267 3.802690 4.022053 2.712236 11 H 3.849608 4.309437 3.236648 1.086493 2.146258 12 H 3.724930 4.822761 2.461278 2.147229 1.091157 13 C 4.185681 5.568988 3.428689 3.662496 2.452073 14 C 3.642840 4.690838 3.991942 4.228075 3.780646 15 H 2.905394 3.195186 3.808188 3.427530 3.874190 16 H 3.446076 3.434080 3.807862 2.176998 3.386323 17 H 4.034527 4.828868 4.689739 4.884255 4.657201 18 H 4.753012 6.134969 4.214362 4.584792 3.462011 19 H 4.371484 5.537859 4.511456 4.926820 4.229570 6 7 8 9 10 6 C 0.000000 7 C 1.487939 0.000000 8 C 2.511948 1.476440 0.000000 9 C 2.868831 2.481494 1.366093 0.000000 10 H 2.135380 3.491580 4.646372 4.842489 0.000000 11 H 3.474110 3.978286 3.396800 2.179063 4.716864 12 H 2.200387 3.489013 3.863814 3.413961 2.484042 13 C 1.341311 2.492897 3.771774 4.193091 1.080663 14 C 2.490786 1.342262 2.453187 3.679482 4.044308 15 H 3.490020 2.192552 1.091758 2.140400 5.609343 16 H 3.958603 3.473125 2.145365 1.091580 5.901979 17 H 3.489755 2.136372 2.720644 4.051746 5.123383 18 H 2.138471 2.781835 4.224281 4.895137 1.802371 19 H 2.777098 2.138413 3.460286 4.597851 3.755987 11 12 13 14 15 11 H 0.000000 12 H 2.507374 0.000000 13 C 4.540668 2.671363 0.000000 14 C 5.311700 4.659036 2.964032 0.000000 15 H 4.302798 4.947206 4.663464 2.659360 0.000000 16 H 2.476457 4.297509 5.277493 4.560030 2.489064 17 H 5.943608 5.604616 4.042920 1.079403 2.470872 18 H 5.523114 3.749963 1.080546 2.731688 4.948369 19 H 6.002692 4.941671 2.729334 1.079680 3.738789 16 17 18 19 16 H 0.000000 17 H 4.749893 0.000000 18 H 5.969366 3.755627 0.000000 19 H 5.540623 1.799490 2.123920 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 16 0 -1.422956 -0.367378 -0.780216 2 8 0 -2.769314 -0.542079 -0.357130 3 8 0 -0.703317 0.802100 -1.219988 4 6 0 -0.054122 1.675873 1.126958 5 6 0 0.778680 1.577325 0.049284 6 6 0 1.565075 0.345937 -0.205342 7 6 0 1.044203 -0.903145 0.413082 8 6 0 -0.147969 -0.748605 1.270240 9 6 0 -0.530735 0.472007 1.749621 10 1 0 3.062291 1.304390 -1.388372 11 1 0 -0.471040 2.628429 1.442053 12 1 0 1.011803 2.443931 -0.571418 13 6 0 2.689415 0.397073 -0.934971 14 6 0 1.613706 -2.105326 0.233932 15 1 0 -0.576693 -1.666661 1.676818 16 1 0 -1.282944 0.560207 2.535719 17 1 0 1.245864 -3.011879 0.689962 18 1 0 3.316239 -0.461198 -1.130012 19 1 0 2.493304 -2.266182 -0.371166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5041685 0.9290316 0.8571622 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 346.1793652565 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815minPM6extendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329416566905E-02 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.64D-01 Max=4.34D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.02D-02 Max=9.99D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.70D-02 Max=2.45D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.99D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.90D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.28D-04 Max=5.96D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.97D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.36D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=8.67D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.82D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=4.78D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=8.86D-08 Max=5.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.53D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.70D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 100.76 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 -- -1.17677 -1.10927 -1.08258 -1.01749 -0.99426 Alpha occ. eigenvalues -- -0.90425 -0.84538 -0.77212 -0.74187 -0.72061 Alpha occ. eigenvalues -- -0.63404 -0.60969 -0.59922 -0.57956 -0.54416 Alpha occ. eigenvalues -- -0.54233 -0.52907 -0.52510 -0.51267 -0.49261 Alpha occ. eigenvalues -- -0.47680 -0.45469 -0.44111 -0.43574 -0.42902 Alpha occ. eigenvalues -- -0.40374 -0.38149 -0.34758 -0.31848 Alpha virt. eigenvalues -- -0.03219 -0.01337 0.01641 0.02807 0.04451 Alpha virt. eigenvalues -- 0.08450 0.10269 0.13506 0.13547 0.14956 Alpha virt. eigenvalues -- 0.16301 0.17713 0.18932 0.19514 0.20443 Alpha virt. eigenvalues -- 0.20999 0.21220 0.21400 0.21770 0.22168 Alpha virt. eigenvalues -- 0.22243 0.22661 0.23430 0.28535 0.29488 Alpha virt. eigenvalues -- 0.29970 0.30633 0.33695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.824729 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.612247 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.611961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.293144 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.963878 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.982856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.917003 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.292979 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.041055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841350 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834198 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851534 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.338009 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.390771 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832988 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851631 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841471 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838301 Mulliken charges: 1 1 S 1.175271 2 O -0.612247 3 O -0.611961 4 C -0.293144 5 C 0.036122 6 C 0.017144 7 C 0.082997 8 C -0.292979 9 C -0.041055 10 H 0.158650 11 H 0.165802 12 H 0.148466 13 C -0.338009 14 C -0.390771 15 H 0.167012 16 H 0.148369 17 H 0.160104 18 H 0.158529 19 H 0.161699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.175271 2 O -0.612247 3 O -0.611961 4 C -0.127341 5 C 0.184588 6 C 0.017144 7 C 0.082997 8 C -0.125967 9 C 0.107315 13 C -0.020830 14 C -0.068969 APT charges: 1 1 S 1.266572 2 O -0.725074 3 O -0.560315 4 C -0.601975 5 C 0.180575 6 C 0.001216 7 C 0.170657 8 C -0.477198 9 C 0.164292 10 H 0.219506 11 H 0.207524 12 H 0.160227 13 C -0.414993 14 C -0.500532 15 H 0.186308 16 H 0.168578 17 H 0.218946 18 H 0.165501 19 H 0.170167 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.266572 2 O -0.725074 3 O -0.560315 4 C -0.394451 5 C 0.340802 6 C 0.001216 7 C 0.170657 8 C -0.290890 9 C 0.332870 13 C -0.029986 14 C -0.111418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0398 Y= -0.5082 Z= 0.1243 Tot= 2.1058 N-N= 3.461793652565D+02 E-N=-6.206165079854D+02 KE=-3.449227036792D+01 Exact polarizability: 110.195 7.899 118.575 -31.453 -5.085 73.516 Approx polarizability: 88.928 11.151 95.990 -32.013 -4.531 61.520 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 --- -129.5457 -37.4072 -31.9279 -10.0387 -0.0074 0.0087 Low frequencies --- 0.0508 48.7306 73.5354 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.6044975 57.5674606 37.7828666 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 -- -129.5331 47.5202 73.3089 Red. masses -- 7.0421 3.8740 7.9496 Frc consts -- 0.0696 0.0052 0.0252 IR Inten -- 10.0120 0.2823 7.6518 Atom AN X Y Z X Y Z X Y Z 1 16 0.11 -0.02 0.13 0.03 0.05 -0.03 -0.11 -0.01 -0.01 2 8 0.04 0.10 0.02 0.03 -0.03 -0.09 -0.12 0.43 0.16 3 8 0.19 0.07 0.24 0.00 0.11 0.05 0.10 -0.20 -0.16 4 6 -0.04 -0.04 -0.02 0.03 -0.03 0.08 -0.11 -0.11 -0.04 5 6 -0.28 -0.10 -0.27 0.02 -0.01 0.07 -0.02 -0.03 0.04 6 6 -0.06 -0.03 -0.09 -0.05 -0.03 -0.04 0.04 0.02 0.02 7 6 -0.05 -0.03 -0.08 0.02 -0.02 0.06 0.12 -0.01 0.02 8 6 -0.20 -0.02 -0.28 -0.05 -0.03 -0.03 0.05 -0.11 -0.05 9 6 -0.01 0.01 -0.05 -0.04 -0.04 0.01 -0.07 -0.15 -0.08 10 1 -0.02 0.06 0.04 -0.24 -0.09 -0.33 -0.03 0.11 0.01 11 1 0.11 0.00 0.05 0.08 -0.03 0.14 -0.20 -0.14 -0.05 12 1 -0.38 -0.12 -0.33 0.05 0.02 0.12 -0.03 0.00 0.07 13 6 0.02 0.05 0.05 -0.19 -0.08 -0.25 0.03 0.08 0.00 14 6 0.03 -0.01 0.04 0.15 0.02 0.24 0.26 0.04 0.11 15 1 -0.23 0.00 -0.29 -0.08 -0.04 -0.09 0.09 -0.15 -0.10 16 1 0.09 -0.04 0.05 -0.07 -0.06 -0.02 -0.14 -0.20 -0.13 17 1 0.02 -0.01 0.04 0.20 0.04 0.32 0.33 0.02 0.11 18 1 0.14 0.10 0.20 -0.25 -0.10 -0.37 0.06 0.12 -0.02 19 1 0.11 0.01 0.16 0.22 0.03 0.34 0.33 0.12 0.19 4 5 6 A A A Frequencies -- 118.5989 137.8827 185.3824 Red. masses -- 6.4359 12.5716 4.8094 Frc consts -- 0.0533 0.1408 0.0974 IR Inten -- 2.4858 5.8200 3.0432 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 -0.09 0.01 0.13 0.07 -0.16 0.04 0.10 -0.02 2 8 0.10 0.15 -0.03 0.38 -0.07 0.60 0.03 0.06 -0.08 3 8 0.25 -0.18 -0.08 -0.07 0.18 -0.19 -0.05 0.12 -0.10 4 6 -0.08 0.03 0.09 -0.14 -0.04 -0.06 -0.10 -0.07 -0.07 5 6 -0.07 0.05 0.10 -0.03 -0.02 0.03 -0.21 -0.11 -0.16 6 6 -0.10 0.05 0.02 -0.05 -0.04 0.03 -0.08 -0.07 -0.02 7 6 -0.08 0.04 0.03 -0.07 -0.04 0.00 0.03 -0.07 0.07 8 6 -0.01 0.03 0.12 -0.11 -0.04 -0.06 0.17 -0.06 0.24 9 6 -0.04 0.03 0.11 -0.18 -0.05 -0.11 0.12 -0.04 0.15 10 1 -0.28 0.02 -0.22 -0.01 -0.06 0.07 -0.12 0.00 0.00 11 1 -0.09 0.03 0.09 -0.18 -0.04 -0.10 -0.18 -0.08 -0.14 12 1 -0.06 0.07 0.13 0.05 0.00 0.08 -0.33 -0.16 -0.27 13 6 -0.22 0.02 -0.17 -0.04 -0.05 0.05 -0.04 0.00 0.06 14 6 -0.19 0.01 -0.15 -0.08 -0.05 0.02 0.04 -0.06 0.01 15 1 0.04 0.03 0.17 -0.14 -0.04 -0.10 0.26 -0.05 0.35 16 1 -0.01 0.02 0.13 -0.28 -0.06 -0.20 0.23 -0.03 0.25 17 1 -0.20 0.00 -0.19 -0.11 -0.04 0.01 0.14 -0.05 0.10 18 1 -0.29 0.01 -0.30 -0.05 -0.07 0.06 0.09 0.06 0.20 19 1 -0.27 0.00 -0.26 -0.06 -0.06 0.06 -0.06 -0.05 -0.14 7 8 9 A A A Frequencies -- 230.2346 274.2354 300.4761 Red. masses -- 4.7787 12.3679 14.8285 Frc consts -- 0.1492 0.5480 0.7888 IR Inten -- 7.4585 27.0254 93.8800 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.08 0.18 -0.03 0.27 0.24 -0.26 0.20 -0.22 2 8 -0.01 -0.03 -0.07 0.00 -0.30 -0.03 -0.03 -0.30 0.16 3 8 0.00 0.06 0.05 0.18 -0.20 -0.50 0.55 -0.13 0.32 4 6 -0.20 -0.03 -0.18 0.08 -0.04 0.10 -0.10 0.01 -0.06 5 6 0.07 -0.01 0.03 -0.02 0.01 0.03 -0.08 -0.05 -0.08 6 6 0.08 -0.01 0.06 -0.06 0.00 -0.05 0.08 0.00 0.07 7 6 0.09 -0.01 0.06 -0.09 -0.02 -0.10 0.09 0.01 0.11 8 6 0.07 -0.03 0.04 -0.12 -0.03 -0.13 0.10 0.03 0.11 9 6 -0.20 -0.03 -0.18 0.04 -0.05 0.05 -0.01 0.04 0.00 10 1 -0.02 -0.10 -0.16 0.02 0.11 0.16 -0.15 -0.01 -0.22 11 1 -0.37 -0.05 -0.35 0.19 -0.04 0.24 -0.14 0.02 -0.16 12 1 0.20 0.02 0.11 -0.03 0.03 0.05 -0.10 -0.07 -0.12 13 6 0.00 -0.07 -0.08 0.00 0.07 0.05 -0.02 0.01 -0.08 14 6 0.00 -0.03 -0.11 0.00 0.00 0.06 -0.01 -0.01 -0.04 15 1 0.17 -0.05 0.13 -0.22 -0.05 -0.26 0.12 0.04 0.14 16 1 -0.36 -0.05 -0.33 0.15 -0.06 0.15 -0.03 0.03 -0.02 17 1 -0.03 -0.06 -0.20 0.00 0.02 0.09 -0.04 -0.03 -0.11 18 1 -0.05 -0.10 -0.13 0.01 0.09 0.01 0.02 0.04 -0.06 19 1 -0.04 -0.01 -0.17 0.08 0.01 0.18 -0.06 -0.01 -0.12 10 11 12 A A A Frequencies -- 330.7127 396.9893 418.2824 Red. masses -- 2.5450 2.4455 2.7398 Frc consts -- 0.1640 0.2271 0.2824 IR Inten -- 0.6013 1.5800 1.6504 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.05 0.01 -0.07 4 6 0.01 -0.01 -0.02 0.15 0.06 0.06 0.02 -0.02 0.03 5 6 0.03 -0.04 0.01 0.00 -0.06 -0.04 -0.06 -0.05 -0.04 6 6 0.06 -0.03 0.00 -0.06 -0.10 0.04 0.15 0.04 0.18 7 6 0.06 -0.03 0.00 0.01 -0.09 0.12 0.12 0.05 0.17 8 6 0.04 0.00 -0.02 -0.02 0.01 0.06 -0.07 0.01 -0.09 9 6 0.00 -0.01 -0.03 -0.09 0.07 -0.11 0.04 0.00 0.07 10 1 -0.22 0.38 0.01 -0.30 0.15 -0.02 -0.22 -0.13 -0.44 11 1 0.00 -0.01 -0.05 0.40 0.12 0.20 -0.02 -0.02 -0.02 12 1 0.03 -0.04 0.01 0.04 -0.10 -0.09 -0.24 -0.12 -0.20 13 6 0.01 0.24 -0.07 -0.08 0.08 0.04 0.00 -0.04 -0.06 14 6 -0.15 -0.15 0.12 0.09 -0.03 -0.09 -0.03 0.02 -0.05 15 1 0.04 0.01 -0.01 -0.10 0.06 0.07 -0.20 0.00 -0.26 16 1 -0.03 -0.02 -0.06 -0.30 0.13 -0.32 0.08 -0.01 0.10 17 1 -0.38 -0.03 0.20 0.27 -0.13 -0.16 -0.31 -0.07 -0.45 18 1 0.18 0.41 -0.21 0.14 0.23 0.08 0.07 -0.02 0.09 19 1 -0.17 -0.41 0.18 0.02 0.17 -0.25 0.11 0.06 0.14 13 14 15 A A A Frequencies -- 441.4991 478.8675 548.6861 Red. masses -- 2.4673 4.5769 3.5841 Frc consts -- 0.2834 0.6184 0.6357 IR Inten -- 4.9236 0.3107 0.5504 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.04 4 6 0.08 -0.07 0.11 -0.04 0.19 0.07 0.10 -0.08 -0.13 5 6 -0.09 0.01 -0.05 -0.10 0.17 0.03 0.11 0.19 -0.12 6 6 0.01 0.08 -0.12 -0.13 0.09 0.10 -0.09 0.07 0.04 7 6 0.08 0.12 0.03 0.17 -0.10 -0.04 -0.07 0.05 0.06 8 6 0.08 -0.02 0.05 0.17 0.01 -0.13 -0.05 -0.21 0.08 9 6 -0.13 -0.07 -0.04 0.12 0.01 -0.15 0.11 -0.12 -0.11 10 1 0.14 -0.18 -0.22 0.00 -0.23 -0.04 -0.30 -0.05 -0.29 11 1 0.30 -0.05 0.33 -0.06 0.12 0.24 0.04 -0.16 0.03 12 1 -0.19 0.06 0.00 -0.08 0.11 -0.04 0.20 0.21 -0.02 13 6 0.08 -0.06 -0.02 -0.14 -0.09 0.10 -0.09 0.04 0.05 14 6 -0.09 0.05 0.03 0.02 -0.20 0.01 -0.07 0.06 0.04 15 1 0.15 -0.08 -0.02 0.11 0.05 -0.10 -0.01 -0.19 0.13 16 1 -0.35 -0.09 -0.25 0.04 -0.16 -0.20 0.17 0.05 -0.06 17 1 -0.14 0.16 0.23 -0.19 -0.09 0.07 -0.26 0.01 -0.21 18 1 0.11 -0.12 0.29 -0.27 -0.23 0.26 0.11 0.11 0.39 19 1 -0.24 -0.17 -0.12 0.01 -0.44 0.07 0.10 0.11 0.28 16 17 18 A A A Frequencies -- 595.6173 598.1103 713.7188 Red. masses -- 1.3235 1.1387 3.0306 Frc consts -- 0.2766 0.2400 0.9096 IR Inten -- 6.6768 3.7522 2.3841 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.04 -0.02 -0.02 0.04 0.00 0.02 0.04 0.04 0.05 5 6 0.00 0.03 -0.05 -0.04 -0.01 -0.04 -0.04 -0.03 0.00 6 6 0.02 0.03 0.07 0.01 0.01 0.02 0.16 0.05 0.22 7 6 0.02 0.02 0.07 -0.02 0.00 -0.02 -0.18 -0.03 -0.23 8 6 -0.03 -0.05 -0.01 0.03 -0.01 0.05 0.02 -0.04 0.04 9 6 0.04 -0.03 -0.02 -0.03 0.00 -0.03 -0.01 -0.01 -0.08 10 1 0.20 0.09 0.35 0.25 0.08 0.37 -0.24 -0.08 -0.38 11 1 -0.05 -0.05 -0.04 0.10 0.01 0.07 0.02 0.03 0.05 12 1 -0.13 -0.02 -0.17 -0.13 -0.04 -0.12 -0.31 -0.17 -0.29 13 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 14 6 -0.02 0.02 0.00 0.00 0.01 0.01 0.00 0.02 0.03 15 1 -0.15 -0.05 -0.15 0.11 -0.01 0.14 0.25 -0.01 0.34 16 1 -0.01 0.01 -0.07 -0.09 0.01 -0.09 -0.04 -0.01 -0.10 17 1 0.23 0.09 0.35 -0.28 -0.06 -0.36 0.23 0.09 0.35 18 1 -0.29 -0.09 -0.40 -0.26 -0.10 -0.39 0.08 0.03 0.05 19 1 -0.31 -0.06 -0.40 0.28 0.08 0.40 -0.04 0.01 -0.03 19 20 21 A A A Frequencies -- 793.8621 821.0393 838.8895 Red. masses -- 1.2075 5.5414 3.2327 Frc consts -- 0.4484 2.2009 1.3404 IR Inten -- 99.7479 0.2331 0.8881 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 4 6 0.05 0.02 0.04 -0.12 0.29 0.11 -0.04 0.03 0.01 5 6 0.03 0.02 0.03 -0.08 -0.11 0.16 -0.04 0.19 -0.04 6 6 -0.02 0.00 -0.05 0.03 -0.09 -0.15 0.10 0.11 -0.06 7 6 -0.02 -0.02 -0.02 -0.04 0.06 0.15 -0.02 -0.16 0.04 8 6 0.02 0.00 0.04 -0.06 -0.22 0.03 -0.13 -0.06 0.11 9 6 0.03 -0.01 0.04 0.21 -0.03 -0.25 -0.06 0.02 0.04 10 1 0.00 -0.01 -0.04 0.09 0.06 0.05 0.39 -0.13 -0.24 11 1 -0.46 -0.07 -0.37 -0.24 0.19 0.15 0.08 0.00 0.27 12 1 -0.33 -0.09 -0.26 -0.11 -0.19 0.00 -0.15 0.25 0.02 13 6 0.00 0.00 0.00 0.13 -0.03 -0.07 0.14 0.06 -0.10 14 6 0.00 -0.01 0.00 -0.09 0.10 0.04 0.04 -0.19 0.01 15 1 -0.28 -0.01 -0.29 -0.05 -0.12 0.24 -0.27 0.02 0.12 16 1 -0.36 0.02 -0.34 0.28 -0.13 -0.13 0.05 0.16 0.14 17 1 -0.01 -0.03 -0.05 0.00 0.00 -0.12 0.32 -0.36 -0.14 18 1 0.06 0.02 0.11 0.28 0.10 -0.11 -0.02 -0.10 0.01 19 1 0.07 0.02 0.09 -0.11 0.30 -0.06 0.06 0.07 -0.07 22 23 24 A A A Frequencies -- 902.8982 923.8476 947.1361 Red. masses -- 1.5186 2.2710 1.6399 Frc consts -- 0.7294 1.1420 0.8668 IR Inten -- 7.5611 6.2702 4.0218 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 0.00 0.01 -0.06 0.00 0.00 -0.02 0.00 2 8 0.05 0.01 -0.02 -0.14 -0.03 0.04 -0.04 -0.01 0.01 3 8 -0.04 -0.05 0.03 0.09 0.14 -0.08 0.03 0.04 -0.02 4 6 -0.09 0.03 -0.07 0.01 -0.01 0.03 -0.03 -0.01 0.00 5 6 -0.04 -0.02 -0.02 -0.08 -0.03 -0.06 0.01 0.14 -0.02 6 6 0.03 -0.01 0.03 0.03 0.02 0.03 0.01 -0.04 -0.01 7 6 -0.03 0.01 -0.05 -0.03 -0.01 -0.02 -0.01 0.00 0.01 8 6 0.07 -0.01 0.07 0.02 -0.01 0.02 0.03 0.03 -0.03 9 6 0.05 -0.01 0.02 0.10 0.02 0.04 -0.01 -0.02 0.04 10 1 -0.07 0.02 0.00 0.06 -0.04 -0.07 -0.47 0.24 0.24 11 1 0.40 0.09 0.35 -0.17 -0.04 -0.13 -0.03 -0.07 0.22 12 1 0.21 0.02 0.13 0.49 0.20 0.47 -0.19 0.10 -0.12 13 6 0.01 -0.02 0.00 0.01 0.02 0.00 0.04 -0.14 0.01 14 6 0.00 0.02 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.02 15 1 -0.48 -0.03 -0.56 -0.09 0.02 -0.04 0.09 0.00 -0.02 16 1 -0.13 -0.02 -0.15 -0.39 0.01 -0.41 -0.08 -0.10 -0.02 17 1 -0.02 0.06 0.06 0.07 -0.04 -0.01 0.09 -0.08 -0.06 18 1 0.05 0.03 -0.08 -0.08 -0.05 -0.02 0.46 0.31 -0.35 19 1 0.05 0.00 0.08 0.01 0.10 0.02 -0.01 0.14 -0.02 25 26 27 A A A Frequencies -- 950.7433 972.1456 984.0364 Red. masses -- 1.6557 2.1049 1.5888 Frc consts -- 0.8818 1.1721 0.9064 IR Inten -- 3.7063 26.5948 12.1597 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 2 8 -0.05 -0.01 0.02 0.12 0.02 -0.04 0.01 0.00 0.00 3 8 0.03 0.04 -0.02 -0.08 -0.11 0.04 -0.01 -0.01 0.00 4 6 0.00 0.04 0.01 0.06 0.01 0.06 -0.08 -0.01 -0.07 5 6 0.00 0.02 0.01 -0.12 0.02 -0.08 0.05 0.00 0.04 6 6 0.00 -0.01 -0.01 0.03 0.00 0.02 -0.01 0.00 -0.01 7 6 0.03 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 0.01 8 6 -0.09 -0.06 0.09 -0.07 0.00 -0.03 -0.09 -0.01 -0.06 9 6 -0.03 0.02 0.00 0.03 0.01 0.03 0.11 0.00 0.10 10 1 -0.09 0.05 0.06 -0.16 0.07 0.05 0.07 -0.03 -0.02 11 1 -0.03 0.04 -0.03 -0.33 -0.07 -0.18 0.31 0.05 0.25 12 1 -0.03 -0.01 -0.04 0.42 0.25 0.45 -0.17 -0.09 -0.17 13 6 0.01 -0.04 0.00 0.03 -0.05 0.00 -0.01 0.02 0.00 14 6 0.12 0.03 -0.09 0.03 0.00 -0.01 0.03 0.01 -0.01 15 1 -0.20 -0.02 0.02 0.18 0.03 0.30 0.27 0.03 0.40 16 1 0.09 0.18 0.11 -0.18 0.04 -0.17 -0.48 0.03 -0.45 17 1 -0.41 0.35 0.22 -0.07 0.05 0.02 -0.12 0.05 -0.02 18 1 0.12 0.08 -0.07 0.13 0.09 -0.23 -0.04 -0.03 0.07 19 1 0.06 -0.68 0.10 -0.03 -0.15 -0.04 -0.04 -0.14 -0.05 28 29 30 A A A Frequencies -- 1027.5804 1037.9694 1120.4666 Red. masses -- 1.3846 1.3602 1.7116 Frc consts -- 0.8614 0.8634 1.2661 IR Inten -- 31.3112 143.0786 11.0479 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 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 0.01 0.16 0.00 5 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.04 -0.05 6 6 0.02 0.01 0.02 0.03 0.01 0.04 0.00 -0.03 0.00 7 6 -0.03 -0.01 -0.05 0.01 0.00 0.02 0.03 0.02 -0.02 8 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.07 0.00 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.06 0.12 10 1 0.14 0.05 0.22 0.33 0.13 0.53 0.04 -0.02 -0.02 11 1 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.09 0.24 -0.19 12 1 0.03 0.00 0.01 0.05 0.01 0.03 0.44 -0.26 -0.31 13 6 -0.04 -0.01 -0.06 -0.08 -0.03 -0.13 0.00 0.01 0.00 14 6 0.09 0.02 0.13 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 15 1 -0.05 0.00 -0.07 0.03 0.00 0.04 0.40 -0.39 -0.26 16 1 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.12 -0.23 0.08 17 1 -0.36 -0.11 -0.51 0.16 0.05 0.22 0.06 -0.05 -0.02 18 1 0.15 0.06 0.23 0.34 0.13 0.52 -0.02 -0.01 0.00 19 1 -0.37 -0.09 -0.51 0.16 0.04 0.22 -0.01 0.03 -0.01 31 32 33 A A A Frequencies -- 1154.3996 1187.0548 1203.1135 Red. masses -- 1.4351 1.0683 18.4287 Frc consts -- 1.1268 0.8869 15.7166 IR Inten -- 14.1089 2.7454 209.7782 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.42 0.23 -0.16 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 -0.08 0.19 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.37 0.15 4 6 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.01 -0.02 5 6 0.01 0.06 -0.05 -0.02 0.00 0.01 -0.06 -0.04 -0.01 6 6 0.02 -0.10 0.01 0.00 -0.04 0.00 0.00 0.02 0.01 7 6 -0.07 -0.03 0.06 0.04 0.02 -0.03 0.01 0.00 -0.01 8 6 0.04 0.06 -0.02 -0.01 0.01 0.01 -0.02 0.02 -0.02 9 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 10 1 0.19 -0.09 -0.11 0.02 -0.02 -0.01 -0.02 0.00 0.00 11 1 -0.33 -0.27 0.39 -0.33 -0.30 0.44 -0.08 -0.07 0.09 12 1 0.26 -0.16 -0.24 0.18 -0.17 -0.14 0.06 0.00 0.08 13 6 0.01 0.05 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 14 6 0.02 0.04 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 15 1 -0.15 0.20 0.13 0.18 -0.14 -0.15 -0.09 0.15 0.22 16 1 -0.02 -0.53 0.05 0.04 0.67 -0.04 0.02 -0.01 0.01 17 1 -0.15 0.15 0.08 0.04 -0.03 -0.02 0.01 0.00 0.02 18 1 -0.07 -0.05 0.05 -0.03 -0.02 0.02 0.01 0.01 -0.05 19 1 0.00 -0.09 0.02 0.00 0.05 -0.01 0.00 0.04 -0.01 34 35 36 A A A Frequencies -- 1255.0909 1308.8714 1329.0477 Red. masses -- 1.3690 1.3002 1.2068 Frc consts -- 1.2706 1.3124 1.2559 IR Inten -- 0.3250 12.2751 25.9089 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 -0.01 0.02 0.04 -0.04 0.00 -0.05 0.01 5 6 0.00 0.03 -0.02 0.04 -0.08 -0.02 -0.01 -0.01 0.02 6 6 0.02 -0.11 0.02 0.01 0.05 -0.02 -0.04 0.06 0.01 7 6 -0.08 -0.04 0.06 0.02 0.04 -0.02 -0.06 0.00 0.04 8 6 0.02 0.02 -0.01 -0.06 0.01 0.05 0.01 0.03 0.00 9 6 0.01 0.02 -0.01 0.01 0.05 -0.01 0.02 0.02 -0.03 10 1 0.13 -0.06 -0.06 -0.31 0.20 0.15 0.33 -0.23 -0.16 11 1 0.00 0.02 -0.01 -0.22 -0.19 0.31 0.04 0.00 -0.05 12 1 -0.42 0.38 0.32 -0.12 0.08 0.12 0.12 -0.13 -0.09 13 6 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.02 14 6 0.02 0.03 -0.02 -0.01 0.00 0.01 -0.01 0.03 0.00 15 1 0.45 -0.35 -0.38 0.10 -0.11 -0.09 0.13 -0.08 -0.11 16 1 0.01 0.05 -0.01 -0.03 -0.40 0.02 0.02 -0.02 -0.02 17 1 -0.10 0.09 0.05 0.31 -0.22 -0.18 0.33 -0.21 -0.20 18 1 -0.06 -0.05 0.05 -0.20 -0.19 0.17 0.30 0.30 -0.26 19 1 0.00 -0.10 0.02 -0.01 -0.34 0.08 -0.03 -0.51 0.13 37 38 39 A A A Frequencies -- 1347.1617 1375.4939 1414.8906 Red. masses -- 1.4187 2.1097 4.6136 Frc consts -- 1.5170 2.3517 5.4417 IR Inten -- 2.7906 20.5087 32.7389 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 -0.03 -0.03 0.05 -0.01 -0.08 0.02 0.06 0.23 -0.09 5 6 -0.04 0.08 0.01 -0.02 -0.02 0.04 0.09 -0.16 -0.06 6 6 0.04 -0.07 -0.01 -0.01 0.18 -0.04 -0.02 0.20 -0.03 7 6 -0.05 0.01 0.04 -0.12 -0.10 0.10 -0.16 -0.10 0.14 8 6 0.06 0.00 -0.05 0.00 0.05 0.01 0.17 -0.04 -0.16 9 6 0.00 -0.04 0.00 0.04 0.06 -0.05 -0.11 -0.21 0.13 10 1 -0.30 0.24 0.14 -0.30 0.23 0.13 -0.06 0.05 0.03 11 1 0.17 0.16 -0.24 0.04 -0.03 -0.04 -0.22 -0.08 0.31 12 1 0.13 -0.08 -0.12 0.30 -0.29 -0.22 -0.18 0.16 0.20 13 6 0.05 0.02 -0.03 0.06 -0.03 -0.03 0.01 -0.02 0.00 14 6 -0.01 0.06 0.00 0.05 -0.05 -0.03 0.01 0.03 -0.01 15 1 -0.09 0.11 0.07 0.34 -0.24 -0.28 -0.19 0.23 0.23 16 1 0.03 0.29 -0.02 0.03 -0.07 -0.04 -0.03 0.48 0.06 17 1 0.27 -0.15 -0.17 -0.33 0.18 0.19 -0.05 0.04 0.02 18 1 -0.28 -0.30 0.25 -0.07 -0.12 0.08 0.06 0.06 -0.06 19 1 -0.04 -0.41 0.11 0.04 0.18 -0.06 -0.02 -0.16 0.04 40 41 42 A A A Frequencies -- 1597.8645 1682.7953 1757.2665 Red. masses -- 9.9590 9.2261 9.8995 Frc consts -- 14.9811 15.3933 18.0110 IR Inten -- 117.5390 24.8485 2.4270 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.28 0.09 -0.36 -0.26 0.04 0.32 0.03 0.01 -0.03 5 6 -0.33 0.06 0.31 0.27 -0.08 -0.30 0.01 -0.03 0.00 6 6 0.03 -0.04 -0.01 0.03 0.03 -0.03 -0.39 -0.08 0.27 7 6 0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.19 0.49 0.04 8 6 -0.17 0.37 0.13 -0.17 0.36 0.17 0.04 0.00 -0.03 9 6 0.06 -0.43 -0.07 0.12 -0.40 -0.14 0.01 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.09 0.15 -0.09 11 1 0.19 -0.06 -0.14 0.07 0.26 -0.15 0.00 -0.02 -0.01 12 1 -0.04 -0.14 0.12 0.00 0.17 -0.05 -0.08 0.02 0.06 13 6 0.02 0.00 -0.01 -0.07 0.00 0.04 0.31 0.02 -0.20 14 6 0.01 0.00 -0.01 0.04 -0.08 -0.02 0.17 -0.37 -0.05 15 1 0.11 0.12 -0.04 0.11 0.10 -0.09 -0.07 0.08 0.05 16 1 0.12 -0.20 -0.07 0.13 0.23 -0.13 0.01 0.00 -0.03 17 1 -0.01 0.02 0.02 -0.02 -0.03 0.02 -0.06 -0.19 0.08 18 1 -0.01 -0.04 0.02 -0.03 0.05 -0.01 0.10 -0.16 -0.04 19 1 0.02 -0.02 -0.02 0.06 0.01 -0.04 0.17 -0.02 -0.12 43 44 45 A A A Frequencies -- 1763.2634 2724.5880 2728.1962 Red. masses -- 9.8142 1.0947 1.0947 Frc consts -- 17.9778 4.7879 4.8005 IR Inten -- 5.5168 38.6291 41.1152 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.03 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.43 -0.03 -0.28 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.24 0.38 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 -0.06 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 9 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.20 0.08 0.27 0.54 -0.30 -0.03 -0.07 0.04 11 1 0.00 0.00 0.02 -0.01 0.02 0.01 0.00 0.01 0.00 12 1 0.07 -0.07 -0.02 -0.03 -0.11 0.08 0.00 0.00 0.00 13 6 -0.35 -0.01 0.22 0.01 -0.09 0.01 0.00 0.01 0.00 14 6 0.16 -0.33 -0.05 -0.01 0.00 0.01 -0.06 -0.03 0.05 15 1 -0.08 0.02 0.05 -0.01 -0.03 0.01 -0.06 -0.13 0.05 16 1 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.05 17 1 -0.09 -0.14 0.10 0.02 0.07 -0.03 0.19 0.58 -0.26 18 1 -0.12 0.19 0.04 -0.44 0.54 0.15 0.06 -0.06 -0.02 19 1 0.16 -0.02 -0.11 0.07 -0.02 -0.05 0.58 -0.15 -0.39 46 47 48 A A A Frequencies -- 2739.5051 2741.7973 2750.5982 Red. masses -- 1.0713 1.0713 1.0739 Frc consts -- 4.7368 4.7448 4.7869 IR Inten -- 81.8466 68.0419 113.0540 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 5 6 0.01 0.02 -0.02 -0.02 -0.05 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.04 -0.01 0.00 0.01 0.00 -0.02 -0.05 0.02 9 6 -0.03 0.01 0.04 -0.02 0.01 0.02 -0.03 0.00 0.03 10 1 -0.02 -0.04 0.02 0.02 0.04 -0.02 0.00 0.00 0.00 11 1 -0.08 0.17 0.06 0.05 -0.12 -0.04 -0.10 0.23 0.08 12 1 -0.09 -0.34 0.24 0.19 0.68 -0.49 -0.01 -0.04 0.02 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.22 -0.47 0.20 -0.08 -0.17 0.07 0.31 0.66 -0.28 16 1 0.46 -0.06 -0.48 0.29 -0.04 -0.31 0.38 -0.05 -0.40 17 1 -0.03 -0.08 0.04 -0.01 -0.02 0.01 0.00 0.01 0.00 18 1 0.04 -0.04 -0.01 -0.06 0.08 0.02 0.01 -0.01 0.00 19 1 -0.08 0.02 0.06 -0.03 0.01 0.02 0.08 -0.02 -0.06 49 50 51 A A A Frequencies -- 2766.9442 2780.8103 2789.0285 Red. masses -- 1.0758 1.0547 1.0544 Frc consts -- 4.8526 4.8051 4.8322 IR Inten -- 205.1199 226.6049 138.0956 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.08 0.04 0.22 0.53 -0.26 -0.13 -0.30 0.15 11 1 -0.35 0.81 0.28 -0.03 0.07 0.03 0.03 -0.07 -0.02 12 1 0.05 0.18 -0.13 0.01 0.03 -0.02 -0.01 -0.04 0.03 13 6 0.01 0.00 0.00 -0.05 -0.01 0.03 0.03 0.00 -0.02 14 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 15 1 -0.05 -0.11 0.05 0.00 0.00 0.00 0.03 0.05 -0.02 16 1 -0.16 0.02 0.17 0.00 0.00 0.00 0.03 0.00 -0.04 17 1 0.01 0.02 -0.01 0.12 0.31 -0.16 0.22 0.53 -0.27 18 1 -0.06 0.08 0.02 0.34 -0.46 -0.11 -0.19 0.26 0.06 19 1 -0.03 0.01 0.02 -0.27 0.05 0.19 -0.47 0.09 0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 1 and mass 1.00783 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 -- 1199.826471942.604782105.48384 X 0.99827 -0.02777 -0.05176 Y 0.02642 0.99930 -0.02660 Z 0.05246 0.02518 0.99831 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07219 0.04459 0.04114 Rotational constants (GHZ): 1.50417 0.92903 0.85716 1 imaginary frequencies ignored. Zero-point vibrational energy 344575.5 (Joules/Mol) 82.35551 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.37 105.48 170.64 198.38 266.72 (Kelvin) 331.26 394.56 432.32 475.82 571.18 601.81 635.22 688.98 789.44 856.96 860.55 1026.88 1142.19 1181.29 1206.97 1299.07 1329.21 1362.72 1367.91 1398.70 1415.81 1478.46 1493.40 1612.10 1660.92 1707.90 1731.01 1805.79 1883.17 1912.20 1938.26 1979.03 2035.71 2298.97 2421.16 2528.31 2536.94 3920.07 3925.26 3941.53 3944.83 3957.49 3981.01 4000.96 4012.78 Zero-point correction= 0.131242 (Hartree/Particle) Thermal correction to Energy= 0.141861 Thermal correction to Enthalpy= 0.142805 Thermal correction to Gibbs Free Energy= 0.094569 Sum of electronic and zero-point Energies= 0.134536 Sum of electronic and thermal Energies= 0.145155 Sum of electronic and thermal Enthalpies= 0.146099 Sum of electronic and thermal Free Energies= 0.097863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.019 39.081 101.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.974 Vibrational 87.241 33.120 30.281 Vibration 1 0.595 1.979 4.918 Vibration 2 0.599 1.967 4.062 Vibration 3 0.609 1.934 3.123 Vibration 4 0.614 1.915 2.833 Vibration 5 0.631 1.860 2.274 Vibration 6 0.652 1.795 1.877 Vibration 7 0.677 1.721 1.569 Vibration 8 0.693 1.673 1.414 Vibration 9 0.713 1.614 1.257 Vibration 10 0.763 1.477 0.974 Vibration 11 0.781 1.431 0.898 Vibration 12 0.801 1.380 0.822 Vibration 13 0.835 1.297 0.713 Vibration 14 0.904 1.143 0.547 Vibration 15 0.953 1.041 0.457 Vibration 16 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.317174D-43 -43.498703 -100.159465 Total V=0 0.738303D+17 16.868234 38.840545 Vib (Bot) 0.467207D-57 -57.330491 -132.008334 Vib (Bot) 1 0.435123D+01 0.638612 1.470459 Vib (Bot) 2 0.281205D+01 0.449023 1.033913 Vib (Bot) 3 0.172365D+01 0.236450 0.544446 Vib (Bot) 4 0.147554D+01 0.168950 0.389022 Vib (Bot) 5 0.108140D+01 0.033987 0.078257 Vib (Bot) 6 0.855380D+00 -0.067841 -0.156209 Vib (Bot) 7 0.703198D+00 -0.152923 -0.352117 Vib (Bot) 8 0.632748D+00 -0.198769 -0.457682 Vib (Bot) 9 0.564733D+00 -0.248157 -0.571402 Vib (Bot) 10 0.449957D+00 -0.346829 -0.798602 Vib (Bot) 11 0.420337D+00 -0.376402 -0.866698 Vib (Bot) 12 0.391087D+00 -0.407726 -0.938824 Vib (Bot) 13 0.349593D+00 -0.456437 -1.050984 Vib (Bot) 14 0.286376D+00 -0.543064 -1.250451 Vib (Bot) 15 0.251827D+00 -0.598898 -1.379013 Vib (Bot) 16 0.250138D+00 -0.601821 -1.385744 Vib (V=0) 0.108754D+04 3.036446 6.991676 Vib (V=0) 1 0.487986D+01 0.688408 1.585117 Vib (V=0) 2 0.335615D+01 0.525842 1.210795 Vib (V=0) 3 0.229471D+01 0.360728 0.830606 Vib (V=0) 4 0.205795D+01 0.313435 0.721710 Vib (V=0) 5 0.169140D+01 0.228246 0.525555 Vib (V=0) 6 0.149080D+01 0.173418 0.399310 Vib (V=0) 7 0.136284D+01 0.134444 0.309568 Vib (V=0) 8 0.130646D+01 0.116095 0.267318 Vib (V=0) 9 0.125427D+01 0.098391 0.226554 Vib (V=0) 10 0.117265D+01 0.069169 0.159268 Vib (V=0) 11 0.115321D+01 0.061908 0.142549 Vib (V=0) 12 0.113478D+01 0.054913 0.126441 Vib (V=0) 13 0.111009D+01 0.045360 0.104445 Vib (V=0) 14 0.107620D+01 0.031895 0.073440 Vib (V=0) 15 0.105984D+01 0.025239 0.058115 Vib (V=0) 16 0.105908D+01 0.024928 0.057399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.793001D+06 5.899274 13.583580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000523418 -0.001471435 -0.005495772 2 8 -0.000000141 -0.000008096 0.000004772 3 8 0.001634893 -0.008549815 -0.006805507 4 6 0.000001890 -0.000022502 -0.000008237 5 6 -0.001613985 0.008492757 0.006857284 6 6 -0.000001690 0.000010856 0.000003513 7 6 0.000004087 0.000002347 -0.000006983 8 6 -0.000527690 0.001553563 0.005444259 9 6 0.000004047 0.000005256 0.000014086 10 1 -0.000001402 0.000000735 0.000002020 11 1 0.000011351 0.000006327 0.000010305 12 1 -0.000000743 -0.000007264 -0.000001525 13 6 -0.000014404 -0.000013543 -0.000001527 14 6 -0.000022348 0.000009595 -0.000002761 15 1 0.000003408 -0.000005223 0.000002536 16 1 0.000001742 -0.000000656 -0.000008473 17 1 -0.000000210 -0.000000867 -0.000003981 18 1 -0.000001438 -0.000001157 -0.000000166 19 1 -0.000000785 -0.000000879 -0.000003844 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549815 RMS 0.002327632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010853541 RMS 0.001312178 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 --- 0.00176 0.00815 0.01008 0.01088 0.01695 Eigenvalues --- 0.01807 0.01931 0.01991 0.02232 0.02365 Eigenvalues --- 0.02848 0.03060 0.03884 0.04422 0.04474 Eigenvalues --- 0.06419 0.07736 0.08533 0.08588 0.09332 Eigenvalues --- 0.10236 0.10532 0.10735 0.10829 0.11010 Eigenvalues --- 0.12987 0.13823 0.14937 0.15551 0.18013 Eigenvalues --- 0.18469 0.26031 0.26402 0.26858 0.26927 Eigenvalues --- 0.27290 0.27942 0.27956 0.28083 0.37131 Eigenvalues --- 0.37925 0.38612 0.42725 0.47719 0.52741 Eigenvalues --- 0.59894 0.66271 0.75431 0.767601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 68.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034903 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 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 2.68727 0.00001 0.00000 -0.00003 -0.00003 2.68724 R2 2.72472 -0.00005 0.00000 -0.00022 -0.00022 2.72450 R3 4.61933 0.00590 0.00000 0.00000 0.00000 4.61933 R4 3.96768 0.01085 0.00000 0.00000 0.00000 3.96768 R5 2.58046 -0.00003 0.00000 0.00000 0.00000 2.58047 R6 2.71501 -0.00004 0.00000 -0.00001 -0.00001 2.71500 R7 2.05317 -0.00001 0.00000 -0.00004 -0.00004 2.05314 R8 2.80264 -0.00005 0.00000 -0.00006 -0.00006 2.80258 R9 2.06199 0.00000 0.00000 -0.00002 -0.00002 2.06197 R10 2.81180 -0.00005 0.00000 -0.00002 -0.00002 2.81177 R11 2.53471 -0.00002 0.00000 -0.00003 -0.00003 2.53468 R12 2.79007 -0.00002 0.00000 -0.00001 -0.00001 2.79006 R13 2.53651 -0.00003 0.00000 -0.00003 -0.00003 2.53648 R14 2.58154 -0.00002 0.00000 -0.00003 -0.00003 2.58151 R15 2.06312 0.00001 0.00000 0.00002 0.00002 2.06315 R16 2.06279 0.00000 0.00000 -0.00002 -0.00002 2.06277 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.04194 0.00000 0.00000 0.00000 0.00000 2.04193 R19 2.03978 0.00000 0.00000 0.00000 0.00000 2.03977 R20 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A1 2.29552 0.00002 0.00000 0.00035 0.00035 2.29587 A2 2.05712 -0.00054 0.00000 0.00031 0.00031 2.05743 A3 2.07588 -0.00003 0.00000 0.00005 0.00005 2.07593 A4 2.12489 0.00002 0.00000 -0.00005 -0.00005 2.12485 A5 2.07333 0.00000 0.00000 0.00003 0.00003 2.07336 A6 1.64413 -0.00014 0.00000 -0.00009 -0.00009 1.64403 A7 1.53471 -0.00014 0.00000 0.00002 0.00002 1.53472 A8 1.67112 0.00021 0.00000 0.00000 0.00000 1.67112 A9 2.11624 0.00007 0.00000 -0.00006 -0.00006 2.11618 A10 2.11989 -0.00003 0.00000 0.00001 0.00001 2.11990 A11 2.03585 -0.00002 0.00000 0.00006 0.00006 2.03591 A12 2.02642 -0.00004 0.00000 -0.00003 -0.00003 2.02639 A13 2.10158 0.00002 0.00000 0.00001 0.00001 2.10159 A14 2.15499 0.00002 0.00000 0.00002 0.00002 2.15501 A15 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A16 2.15060 0.00000 0.00000 -0.00002 -0.00002 2.15058 A17 2.11044 0.00000 0.00000 -0.00003 -0.00003 2.11041 A18 2.12174 0.00002 0.00000 -0.00001 -0.00001 2.12173 A19 2.03227 -0.00002 0.00000 -0.00002 -0.00002 2.03225 A20 2.10672 -0.00001 0.00000 0.00004 0.00004 2.10676 A21 2.09863 -0.00002 0.00000 -0.00004 -0.00004 2.09859 A22 2.06349 0.00001 0.00000 -0.00002 -0.00002 2.06347 A23 2.11529 0.00001 0.00000 0.00004 0.00004 2.11533 A24 2.15252 0.00000 0.00000 0.00000 0.00000 2.15252 A25 2.15816 0.00000 0.00000 -0.00001 -0.00001 2.15815 A26 1.97251 0.00000 0.00000 0.00001 0.00001 1.97251 A27 2.15464 0.00000 0.00000 0.00001 0.00001 2.15465 A28 2.15783 0.00000 0.00000 -0.00001 -0.00001 2.15782 A29 1.97065 0.00000 0.00000 0.00001 0.00001 1.97065 D1 1.91595 0.00000 0.00000 0.00017 0.00017 1.91612 D2 -0.93887 -0.00005 0.00000 -0.00021 -0.00021 -0.93908 D3 1.17630 0.00001 0.00000 -0.00027 -0.00027 1.17603 D4 -3.07224 -0.00002 0.00000 -0.00020 -0.00020 -3.07244 D5 1.19910 -0.00023 0.00000 -0.00013 -0.00013 1.19897 D6 -0.37396 0.00001 0.00000 -0.00009 -0.00009 -0.37405 D7 2.93331 -0.00008 0.00000 -0.00019 -0.00019 2.93312 D8 -1.79629 -0.00018 0.00000 -0.00039 -0.00039 -1.79669 D9 2.91384 0.00006 0.00000 -0.00035 -0.00035 2.91348 D10 -0.06209 -0.00002 0.00000 -0.00045 -0.00045 -0.06254 D11 0.00540 -0.00003 0.00000 -0.00003 -0.00003 0.00536 D12 -3.02226 0.00002 0.00000 0.00014 0.00014 -3.02212 D13 3.00516 -0.00009 0.00000 0.00021 0.00021 3.00537 D14 -0.02250 -0.00004 0.00000 0.00039 0.00039 -0.02212 D15 -1.24184 0.00023 0.00000 0.00036 0.00036 -1.24148 D16 1.92035 0.00019 0.00000 0.00034 0.00034 1.92069 D17 0.39284 -0.00001 0.00000 0.00026 0.00026 0.39310 D18 -2.72815 -0.00005 0.00000 0.00024 0.00024 -2.72791 D19 -2.90679 0.00007 0.00000 0.00035 0.00035 -2.90644 D20 0.25540 0.00003 0.00000 0.00033 0.00033 0.25573 D21 -0.06057 0.00003 0.00000 -0.00032 -0.00032 -0.06088 D22 3.09606 0.00000 0.00000 -0.00037 -0.00037 3.09569 D23 3.05973 0.00008 0.00000 -0.00030 -0.00030 3.05943 D24 -0.06682 0.00004 0.00000 -0.00035 -0.00035 -0.06717 D25 -0.02922 0.00002 0.00000 0.00007 0.00007 -0.02914 D26 3.11132 0.00002 0.00000 0.00001 0.00001 3.11132 D27 3.13455 -0.00002 0.00000 0.00005 0.00005 3.13460 D28 -0.00810 -0.00002 0.00000 -0.00002 -0.00002 -0.00812 D29 -0.29136 -0.00005 0.00000 0.00021 0.00021 -0.29115 D30 3.07490 -0.00002 0.00000 0.00015 0.00015 3.07505 D31 2.83557 -0.00001 0.00000 0.00026 0.00026 2.83583 D32 -0.08136 0.00001 0.00000 0.00020 0.00020 -0.08116 D33 3.12865 0.00002 0.00000 0.00008 0.00008 3.12872 D34 -0.00014 0.00002 0.00000 -0.00006 -0.00006 -0.00020 D35 0.00283 -0.00002 0.00000 0.00002 0.00002 0.00285 D36 -3.12596 -0.00002 0.00000 -0.00012 -0.00012 -3.12607 D37 0.33385 0.00004 0.00000 -0.00004 -0.00004 0.33381 D38 -2.92511 -0.00001 0.00000 -0.00022 -0.00022 -2.92533 D39 -3.04189 0.00002 0.00000 0.00002 0.00002 -3.04187 D40 -0.01766 -0.00003 0.00000 -0.00016 -0.00016 -0.01782 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-3.048716D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4419 -DE/DX = 0.0 ! ! R3 R(1,8) 2.4444 -DE/DX = 0.0059 ! ! R4 R(3,5) 2.0996 -DE/DX = 0.0109 ! ! R5 R(4,5) 1.3655 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4367 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0865 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4831 -DE/DX = -0.0001 ! ! R9 R(5,12) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4879 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3413 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4764 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3423 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3661 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0918 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0916 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0807 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0805 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0794 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 131.5238 -DE/DX = 0.0 ! ! A2 A(1,3,5) 117.8645 -DE/DX = -0.0005 ! ! A3 A(5,4,9) 118.9392 -DE/DX = 0.0 ! ! A4 A(5,4,11) 121.7475 -DE/DX = 0.0 ! ! A5 A(9,4,11) 118.793 -DE/DX = 0.0 ! ! A6 A(3,5,4) 94.2014 -DE/DX = -0.0001 ! ! A7 A(3,5,6) 87.9322 -DE/DX = -0.0001 ! ! A8 A(3,5,12) 95.7483 -DE/DX = 0.0002 ! ! A9 A(4,5,6) 121.2515 -DE/DX = 0.0001 ! ! A10 A(4,5,12) 121.461 -DE/DX = 0.0 ! ! A11 A(6,5,12) 116.6456 -DE/DX = 0.0 ! ! A12 A(5,6,7) 116.1055 -DE/DX = 0.0 ! ! A13 A(5,6,13) 120.4114 -DE/DX = 0.0 ! ! A14 A(7,6,13) 123.4718 -DE/DX = 0.0 ! ! A15 A(6,7,8) 115.8546 -DE/DX = 0.0 ! ! A16 A(6,7,14) 123.2205 -DE/DX = 0.0 ! ! A17 A(8,7,14) 120.9192 -DE/DX = 0.0 ! ! A18 A(7,8,9) 121.5669 -DE/DX = 0.0 ! ! A19 A(7,8,15) 116.4406 -DE/DX = 0.0 ! ! A20 A(9,8,15) 120.7061 -DE/DX = 0.0 ! ! A21 A(4,9,8) 120.2424 -DE/DX = 0.0 ! ! A22 A(4,9,16) 118.2293 -DE/DX = 0.0 ! ! A23 A(8,9,16) 121.1971 -DE/DX = 0.0 ! ! A24 A(6,13,10) 123.3302 -DE/DX = 0.0 ! ! A25 A(6,13,18) 123.6534 -DE/DX = 0.0 ! ! A26 A(10,13,18) 113.0163 -DE/DX = 0.0 ! ! A27 A(7,14,17) 123.4519 -DE/DX = 0.0 ! ! A28 A(7,14,19) 123.6348 -DE/DX = 0.0 ! ! A29 A(17,14,19) 112.9098 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 109.7757 -DE/DX = 0.0 ! ! D2 D(1,3,5,4) -53.7933 -DE/DX = 0.0 ! ! D3 D(1,3,5,6) 67.3969 -DE/DX = 0.0 ! ! D4 D(1,3,5,12) -176.0263 -DE/DX = 0.0 ! ! D5 D(9,4,5,3) 68.7034 -DE/DX = -0.0002 ! ! D6 D(9,4,5,6) -21.4261 -DE/DX = 0.0 ! ! D7 D(9,4,5,12) 168.0661 -DE/DX = -0.0001 ! ! D8 D(11,4,5,3) -102.9201 -DE/DX = -0.0002 ! ! D9 D(11,4,5,6) 166.9505 -DE/DX = 0.0001 ! ! D10 D(11,4,5,12) -3.5573 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) 0.3093 -DE/DX = 0.0 ! ! D12 D(5,4,9,16) -173.163 -DE/DX = 0.0 ! ! D13 D(11,4,9,8) 172.1829 -DE/DX = -0.0001 ! ! D14 D(11,4,9,16) -1.2894 -DE/DX = 0.0 ! ! D15 D(3,5,6,7) -71.1522 -DE/DX = 0.0002 ! ! D16 D(3,5,6,13) 110.0279 -DE/DX = 0.0002 ! ! D17 D(4,5,6,7) 22.5082 -DE/DX = 0.0 ! ! D18 D(4,5,6,13) -156.3116 -DE/DX = -0.0001 ! ! D19 D(12,5,6,7) -166.547 -DE/DX = 0.0001 ! ! D20 D(12,5,6,13) 14.6332 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -3.4702 -DE/DX = 0.0 ! ! D22 D(5,6,7,14) 177.3914 -DE/DX = 0.0 ! ! D23 D(13,6,7,8) 175.3096 -DE/DX = 0.0001 ! ! D24 D(13,6,7,14) -3.8287 -DE/DX = 0.0 ! ! D25 D(5,6,13,10) -1.674 -DE/DX = 0.0 ! ! D26 D(5,6,13,18) 178.2653 -DE/DX = 0.0 ! ! D27 D(7,6,13,10) 179.5965 -DE/DX = 0.0 ! ! D28 D(7,6,13,18) -0.4642 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -16.6938 -DE/DX = 0.0 ! ! D30 D(6,7,8,15) 176.1789 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) 162.4659 -DE/DX = 0.0 ! ! D32 D(14,7,8,15) -4.6613 -DE/DX = 0.0 ! ! D33 D(6,7,14,17) 179.2582 -DE/DX = 0.0 ! ! D34 D(6,7,14,19) -0.008 -DE/DX = 0.0 ! ! D35 D(8,7,14,17) 0.1621 -DE/DX = 0.0 ! ! D36 D(8,7,14,19) -179.1041 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 19.1281 -DE/DX = 0.0 ! ! D38 D(7,8,9,16) -167.5964 -DE/DX = 0.0 ! ! D39 D(15,8,9,4) -174.2874 -DE/DX = 0.0 ! ! D40 D(15,8,9,16) -1.0118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C8H8O2S1|AT3815|30-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-3.4517328353,-2.4147685338,-1.3222490798|O, -4.3816311869,-3.483903887,-1.4424180709|O,-3.4458639452,-1.0856801917 ,-1.8812184523|C,-4.9218481534,0.0261233899,-0.0705686951|C,-3.7573397 676,0.5291922402,-0.5760340265|C,-2.4483337435,0.2108010676,0.04420655 63|C,-2.3959971908,-1.0313653795,0.8616690933|C,-3.6747196965,-1.75222 84748,1.0201031496|C,-4.8719682854,-1.1527189099,0.7491907423|H,-1.439 0952994,1.9293811,-0.7224541959|H,-5.8910345704,0.4095157614,-0.377416 6042|H,-3.7577626606,1.2974586877,-1.3508819756|C,-1.4003007339,1.0310 235864,-0.1230529397|C,-1.2737733266,-1.481332074,1.4446026733|H,-3.63 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:13:05 2017.