Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10396. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alter native shit\EXO_TS_PM6_OPT_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 1.79262 0.23605 -0.50054 O 1.1908 -0.91501 -1.42989 O 1.72394 1.49482 -1.22884 C 0.1859 -0.96705 1.90659 H 0.49379 -1.15332 2.92813 C -0.30394 -1.89112 1.06465 H -0.45848 -2.93557 1.28927 C -1.53886 -0.1677 -0.20613 C -2.67315 -0.06465 -0.89935 H -3.33535 0.78862 -0.83434 H -3.02042 -0.81803 -1.59253 C -1.01326 0.84299 0.74549 C -1.60168 2.00759 1.0293 H -1.19385 2.7307 1.71991 H -2.52847 2.33179 0.57784 C 0.2964 0.42048 1.36689 H 0.68624 1.15501 2.09381 C -0.86388 -1.46567 -0.21324 H -1.22476 -2.24125 -0.9181 Add virtual bond connecting atoms C16 and S1 Dist= 4.54D+00. Add virtual bond connecting atoms C18 and O2 Dist= 4.63D+00. The following ModRedundant input section has been read: B 2 18 F B 1 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5971 estimate D2E/DX2 ! ! R2 R(1,3) 1.4559 estimate D2E/DX2 ! ! R3 R(1,16) 2.4 Frozen ! ! R4 R(2,18) 2.4506 Frozen ! ! R5 R(4,5) 1.0831 estimate D2E/DX2 ! ! R6 R(4,6) 1.3426 estimate D2E/DX2 ! ! R7 R(4,16) 1.4929 estimate D2E/DX2 ! ! R8 R(6,7) 1.0795 estimate D2E/DX2 ! ! R9 R(6,18) 1.4586 estimate D2E/DX2 ! ! R10 R(8,9) 1.3333 estimate D2E/DX2 ! ! R11 R(8,12) 1.4844 estimate D2E/DX2 ! ! R12 R(8,18) 1.463 estimate D2E/DX2 ! ! R13 R(9,10) 1.082 estimate D2E/DX2 ! ! R14 R(9,11) 1.0811 estimate D2E/DX2 ! ! R15 R(12,13) 1.3353 estimate D2E/DX2 ! ! R16 R(12,16) 1.5099 estimate D2E/DX2 ! ! R17 R(13,14) 1.0799 estimate D2E/DX2 ! ! R18 R(13,15) 1.0807 estimate D2E/DX2 ! ! R19 R(16,17) 1.1045 estimate D2E/DX2 ! ! R20 R(18,19) 1.1084 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3164 estimate D2E/DX2 ! ! A2 A(2,1,16) 105.8568 estimate D2E/DX2 ! ! A3 A(3,1,16) 107.0608 estimate D2E/DX2 ! ! A4 A(1,2,18) 100.894 estimate D2E/DX2 ! ! A5 A(5,4,6) 125.2255 estimate D2E/DX2 ! ! A6 A(5,4,16) 118.6709 estimate D2E/DX2 ! ! A7 A(6,4,16) 116.1026 estimate D2E/DX2 ! ! A8 A(4,6,7) 125.9922 estimate D2E/DX2 ! ! A9 A(4,6,18) 119.2544 estimate D2E/DX2 ! ! A10 A(7,6,18) 114.1775 estimate D2E/DX2 ! ! A11 A(9,8,12) 125.5862 estimate D2E/DX2 ! ! A12 A(9,8,18) 117.2924 estimate D2E/DX2 ! ! A13 A(12,8,18) 116.3484 estimate D2E/DX2 ! ! A14 A(8,9,10) 123.3903 estimate D2E/DX2 ! ! A15 A(8,9,11) 123.5587 estimate D2E/DX2 ! ! A16 A(10,9,11) 113.0471 estimate D2E/DX2 ! ! A17 A(8,12,13) 125.034 estimate D2E/DX2 ! ! A18 A(8,12,16) 112.3613 estimate D2E/DX2 ! ! A19 A(13,12,16) 122.6012 estimate D2E/DX2 ! ! A20 A(12,13,14) 123.6087 estimate D2E/DX2 ! ! A21 A(12,13,15) 123.4193 estimate D2E/DX2 ! ! A22 A(14,13,15) 112.9642 estimate D2E/DX2 ! ! A23 A(1,16,4) 104.8337 estimate D2E/DX2 ! ! A24 A(1,16,12) 104.0057 estimate D2E/DX2 ! ! A25 A(1,16,17) 110.0698 estimate D2E/DX2 ! ! A26 A(4,16,12) 110.1606 estimate D2E/DX2 ! ! A27 A(4,16,17) 113.9726 estimate D2E/DX2 ! ! A28 A(12,16,17) 113.0108 estimate D2E/DX2 ! ! A29 A(2,18,6) 100.2905 estimate D2E/DX2 ! ! A30 A(2,18,8) 100.946 estimate D2E/DX2 ! ! A31 A(2,18,19) 96.5745 estimate D2E/DX2 ! ! A32 A(6,18,8) 115.5713 estimate D2E/DX2 ! ! A33 A(6,18,19) 118.5561 estimate D2E/DX2 ! ! A34 A(8,18,19) 118.2726 estimate D2E/DX2 ! ! D1 D(3,1,2,18) -111.6344 estimate D2E/DX2 ! ! D2 D(16,1,2,18) 2.9036 estimate D2E/DX2 ! ! D3 D(2,1,16,4) 53.1769 estimate D2E/DX2 ! ! D4 D(2,1,16,12) -62.5142 estimate D2E/DX2 ! ! D5 D(2,1,16,17) 176.1496 estimate D2E/DX2 ! ! D6 D(3,1,16,4) 168.5749 estimate D2E/DX2 ! ! D7 D(3,1,16,12) 52.8839 estimate D2E/DX2 ! ! D8 D(3,1,16,17) -68.4524 estimate D2E/DX2 ! ! D9 D(1,2,18,6) -60.3484 estimate D2E/DX2 ! ! D10 D(1,2,18,8) 58.4634 estimate D2E/DX2 ! ! D11 D(1,2,18,19) 178.9893 estimate D2E/DX2 ! ! D12 D(5,4,6,7) 0.1444 estimate D2E/DX2 ! ! D13 D(5,4,6,18) 170.9103 estimate D2E/DX2 ! ! D14 D(16,4,6,7) -179.4883 estimate D2E/DX2 ! ! D15 D(16,4,6,18) -8.7224 estimate D2E/DX2 ! ! D16 D(5,4,16,1) 119.7314 estimate D2E/DX2 ! ! D17 D(5,4,16,12) -128.9263 estimate D2E/DX2 ! ! D18 D(5,4,16,17) -0.6844 estimate D2E/DX2 ! ! D19 D(6,4,16,1) -60.6106 estimate D2E/DX2 ! ! D20 D(6,4,16,12) 50.7317 estimate D2E/DX2 ! ! D21 D(6,4,16,17) 178.9737 estimate D2E/DX2 ! ! D22 D(4,6,18,2) 74.0063 estimate D2E/DX2 ! ! D23 D(4,6,18,8) -33.5006 estimate D2E/DX2 ! ! D24 D(4,6,18,19) 177.3795 estimate D2E/DX2 ! ! D25 D(7,6,18,2) -114.1757 estimate D2E/DX2 ! ! D26 D(7,6,18,8) 138.3173 estimate D2E/DX2 ! ! D27 D(7,6,18,19) -10.8025 estimate D2E/DX2 ! ! D28 D(12,8,9,10) 0.1258 estimate D2E/DX2 ! ! D29 D(12,8,9,11) 179.3622 estimate D2E/DX2 ! ! D30 D(18,8,9,10) 169.6493 estimate D2E/DX2 ! ! D31 D(18,8,9,11) -11.1143 estimate D2E/DX2 ! ! D32 D(9,8,12,13) -0.7183 estimate D2E/DX2 ! ! D33 D(9,8,12,16) 179.9451 estimate D2E/DX2 ! ! D34 D(18,8,12,13) -170.3297 estimate D2E/DX2 ! ! D35 D(18,8,12,16) 10.3337 estimate D2E/DX2 ! ! D36 D(9,8,18,2) 113.7018 estimate D2E/DX2 ! ! D37 D(9,8,18,6) -139.1856 estimate D2E/DX2 ! ! D38 D(9,8,18,19) 10.0258 estimate D2E/DX2 ! ! D39 D(12,8,18,2) -75.7964 estimate D2E/DX2 ! ! D40 D(12,8,18,6) 31.3162 estimate D2E/DX2 ! ! D41 D(12,8,18,19) -179.4723 estimate D2E/DX2 ! ! D42 D(8,12,13,14) -179.4376 estimate D2E/DX2 ! ! D43 D(8,12,13,15) -0.5263 estimate D2E/DX2 ! ! D44 D(16,12,13,14) -0.1659 estimate D2E/DX2 ! ! D45 D(16,12,13,15) 178.7455 estimate D2E/DX2 ! ! D46 D(8,12,16,1) 61.9116 estimate D2E/DX2 ! ! D47 D(8,12,16,4) -49.9681 estimate D2E/DX2 ! ! D48 D(8,12,16,17) -178.7355 estimate D2E/DX2 ! ! D49 D(13,12,16,1) -117.4436 estimate D2E/DX2 ! ! D50 D(13,12,16,4) 130.6767 estimate D2E/DX2 ! ! D51 D(13,12,16,17) 1.9093 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.792622 0.236050 -0.500541 2 8 0 1.190804 -0.915009 -1.429892 3 8 0 1.723943 1.494820 -1.228837 4 6 0 0.185899 -0.967054 1.906589 5 1 0 0.493785 -1.153322 2.928127 6 6 0 -0.303945 -1.891117 1.064655 7 1 0 -0.458482 -2.935574 1.289270 8 6 0 -1.538862 -0.167697 -0.206133 9 6 0 -2.673155 -0.064650 -0.899353 10 1 0 -3.335353 0.788615 -0.834339 11 1 0 -3.020425 -0.818029 -1.592532 12 6 0 -1.013258 0.842986 0.745489 13 6 0 -1.601677 2.007589 1.029300 14 1 0 -1.193852 2.730703 1.719911 15 1 0 -2.528470 2.331791 0.577841 16 6 0 0.296400 0.420476 1.366893 17 1 0 0.686236 1.155007 2.093812 18 6 0 -0.863884 -1.465671 -0.213237 19 1 0 -1.224758 -2.241249 -0.918096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.597127 0.000000 3 O 1.455896 2.476275 0.000000 4 C 3.134213 3.484918 4.272856 0.000000 5 H 3.920854 4.419837 5.079989 1.083065 0.000000 6 C 3.371983 3.067544 4.564756 1.342644 2.157138 7 H 4.281365 3.767847 5.543666 2.161338 2.601747 8 C 3.368749 3.083365 3.802075 2.842071 3.863508 9 C 4.493621 3.991837 4.677069 4.106316 5.085697 10 H 5.168450 4.872691 5.123556 4.795235 5.708727 11 H 5.046676 4.215484 5.290611 4.748323 5.735717 12 C 3.129524 3.561000 3.437312 2.462189 3.319689 13 C 4.123109 4.731507 4.052389 3.579604 4.241210 14 H 4.480259 5.375785 4.328515 3.951198 4.403811 15 H 4.922080 5.329700 4.695489 4.473896 5.177247 16 C 2.400000 3.225754 3.151175 1.492890 2.225590 17 H 2.966351 4.117772 3.497471 2.188272 2.462012 18 C 3.167873 2.450556 4.061133 2.417504 3.436421 19 H 3.926314 2.802818 4.769655 3.404757 4.350908 6 7 8 9 10 6 C 0.000000 7 H 1.079455 0.000000 8 C 2.471861 3.326348 0.000000 9 C 3.578612 4.235216 1.333339 0.000000 10 H 4.469516 5.162914 2.129919 1.082032 0.000000 11 H 3.948598 4.399128 2.130742 1.081052 1.804256 12 C 2.842589 3.857589 1.484360 2.506904 2.809081 13 C 4.109169 5.080289 2.502421 3.026870 2.822177 14 H 4.752106 5.730001 3.497056 4.106444 3.857710 15 H 4.797755 5.704044 2.800246 2.818859 2.242031 16 C 2.407327 3.440777 2.487679 3.766892 4.262696 17 H 3.364297 4.323253 3.462709 4.661771 4.988135 18 C 1.458610 2.140676 1.463004 2.388948 3.402312 19 H 2.213998 2.437566 2.214761 2.614534 3.693467 11 12 13 14 15 11 H 0.000000 12 C 3.500576 0.000000 13 C 4.107428 1.335322 0.000000 14 H 5.186728 2.132038 1.079888 0.000000 15 H 3.856670 2.130848 1.080679 1.801294 0.000000 16 C 4.614479 1.509921 2.497117 2.771754 3.500803 17 H 5.587606 2.191714 2.663574 2.481401 3.743972 18 C 2.640561 2.504269 3.761884 4.632007 4.221062 19 H 2.388480 3.510662 4.689034 5.628529 4.984996 16 17 18 19 16 C 0.000000 17 H 1.104499 0.000000 18 C 2.720408 3.820118 0.000000 19 H 3.823594 4.925245 1.108412 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 1.923745 0.151099 0.028230 2 8 0 1.579164 -0.888910 -1.133863 3 8 0 2.124436 1.460982 -0.574733 4 6 0 -0.371228 -1.117252 1.745109 5 1 0 -0.387827 -1.396146 2.791518 6 6 0 -0.625830 -1.944813 0.718944 7 1 0 -0.881586 -2.990708 0.795858 8 6 0 -1.358516 -0.058546 -0.700657 9 6 0 -2.231146 0.166761 -1.683280 10 1 0 -2.848226 1.053778 -1.739914 11 1 0 -2.387008 -0.510790 -2.511111 12 6 0 -1.098864 0.845018 0.448028 13 6 0 -1.698005 2.021391 0.648683 14 1 0 -1.484809 2.665124 1.489108 15 1 0 -2.435510 2.436066 -0.023625 16 6 0 -0.050359 0.295688 1.385436 17 1 0 0.135361 0.949316 2.256182 18 6 0 -0.764166 -1.393195 -0.624233 19 1 0 -0.930431 -2.091127 -1.469114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906809 0.8878262 0.8159347 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8140086555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851688979357E-01 A.U. after 23 cycles NFock= 22 Conv=0.43D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.13786 -1.10653 -1.02458 -0.99382 -0.98148 Alpha occ. eigenvalues -- -0.89043 -0.85541 -0.77442 -0.73807 -0.72150 Alpha occ. eigenvalues -- -0.63950 -0.61227 -0.60701 -0.54834 -0.54543 Alpha occ. eigenvalues -- -0.53567 -0.52238 -0.51456 -0.49896 -0.49124 Alpha occ. eigenvalues -- -0.47415 -0.45572 -0.44394 -0.41211 -0.40317 Alpha occ. eigenvalues -- -0.39054 -0.38327 -0.35915 -0.30323 Alpha virt. eigenvalues -- -0.06762 -0.02087 0.01038 0.03010 0.04610 Alpha virt. eigenvalues -- 0.05752 0.06875 0.12320 0.12948 0.13736 Alpha virt. eigenvalues -- 0.14722 0.15488 0.17234 0.18439 0.19216 Alpha virt. eigenvalues -- 0.19815 0.19920 0.20453 0.20825 0.20997 Alpha virt. eigenvalues -- 0.21767 0.21952 0.22511 0.23305 0.23547 Alpha virt. eigenvalues -- 0.23596 0.24494 0.27798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.761912 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.714343 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.628297 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.949191 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.352985 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825315 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.055684 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271041 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835059 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841867 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.875320 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.400209 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834632 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838324 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.423852 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842714 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.834071 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 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.853035 Mulliken charges: 1 1 S 1.238088 2 O -0.714343 3 O -0.628297 4 C 0.050809 5 H 0.137854 6 C -0.352985 7 H 0.174685 8 C -0.055684 9 C -0.271041 10 H 0.164941 11 H 0.158133 12 C 0.124680 13 C -0.400209 14 H 0.165368 15 H 0.161676 16 C -0.423852 17 H 0.157286 18 C 0.165929 19 H 0.146965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.238088 2 O -0.714343 3 O -0.628297 4 C 0.188663 6 C -0.178300 8 C -0.055684 9 C 0.052033 12 C 0.124680 13 C -0.073166 16 C -0.266566 18 C 0.312893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4474 Y= -1.7408 Z= 3.6244 Tot= 5.2963 N-N= 3.388140086555D+02 E-N=-6.067170706411D+02 KE=-3.401114827967D+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 -0.045643497 -0.043148537 -0.060304515 2 8 0.015849871 0.047773853 0.070430130 3 8 0.004552970 -0.003279458 0.018085388 4 6 0.029005045 0.097590419 -0.002087203 5 1 0.008199198 -0.002578667 -0.001967015 6 6 -0.047452601 -0.023058480 -0.082108128 7 1 0.010392626 -0.005969170 0.001859894 8 6 0.012344301 0.001031702 0.003899494 9 6 -0.011380649 0.006474059 -0.009188460 10 1 -0.000137817 0.001401864 -0.000797560 11 1 -0.001214784 -0.000518266 -0.000885734 12 6 0.035697228 -0.008929939 -0.010962112 13 6 -0.001466106 0.002546233 -0.000852298 14 1 0.000189497 -0.000191035 -0.000402139 15 1 0.000019870 -0.000351071 0.001209868 16 6 -0.034420930 -0.042188750 0.040230115 17 1 0.006149183 -0.004684103 -0.013887657 18 6 0.006408508 -0.030170670 0.047514611 19 1 0.012908088 0.008250016 0.000213322 ------------------------------------------------------------------- Cartesian Forces: Max 0.097590419 RMS 0.028330252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075173092 RMS 0.014019693 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00911 0.01140 0.01502 0.01540 0.01980 Eigenvalues --- 0.02080 0.02257 0.02944 0.02945 0.02971 Eigenvalues --- 0.02971 0.04261 0.05166 0.05455 0.06487 Eigenvalues --- 0.06626 0.09880 0.11680 0.13215 0.14475 Eigenvalues --- 0.15777 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.19178 0.21507 0.24481 Eigenvalues --- 0.24998 0.29450 0.30319 0.31942 0.32769 Eigenvalues --- 0.33189 0.34867 0.35477 0.35627 0.35750 Eigenvalues --- 0.35868 0.35912 0.36008 0.36060 0.48279 Eigenvalues --- 0.52830 0.58266 0.58724 0.933541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.57033686D-02 EMin= 9.11252420D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.05555187 RMS(Int)= 0.00232374 Iteration 2 RMS(Cart)= 0.00271330 RMS(Int)= 0.00090321 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00090320 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090320 Iteration 1 RMS(Cart)= 0.00010034 RMS(Int)= 0.00004239 Iteration 2 RMS(Cart)= 0.00001931 RMS(Int)= 0.00004561 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00004693 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00004721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01813 -0.07517 0.00000 -0.12147 -0.12169 2.89644 R2 2.75125 -0.01210 0.00000 -0.01074 -0.01074 2.74050 R3 4.53534 -0.01546 0.00000 0.00000 0.00000 4.53534 R4 4.63088 -0.01985 0.00000 0.00000 0.00000 4.63088 R5 2.04670 0.00092 0.00000 0.00196 0.00196 2.04866 R6 2.53723 0.05256 0.00000 0.07972 0.07993 2.61716 R7 2.82115 -0.06315 0.00000 -0.14080 -0.14121 2.67994 R8 2.03988 0.00467 0.00000 0.00986 0.00986 2.04974 R9 2.75637 -0.05552 0.00000 -0.10933 -0.10879 2.64759 R10 2.51965 0.01705 0.00000 0.02330 0.02330 2.54294 R11 2.80503 0.00086 0.00000 0.00285 0.00290 2.80793 R12 2.76468 0.00512 0.00000 0.01195 0.01223 2.77691 R13 2.04474 0.00114 0.00000 0.00243 0.00243 2.04717 R14 2.04289 0.00132 0.00000 0.00280 0.00280 2.04569 R15 2.52339 0.00229 0.00000 0.00315 0.00315 2.52655 R16 2.85334 -0.02278 0.00000 -0.05558 -0.05585 2.79749 R17 2.04069 -0.00031 0.00000 -0.00066 -0.00066 2.04003 R18 2.04219 -0.00063 0.00000 -0.00133 -0.00133 2.04086 R19 2.08720 -0.01008 0.00000 -0.02285 -0.02285 2.06435 R20 2.09460 -0.01011 0.00000 -0.02317 -0.02317 2.07143 A1 1.89048 0.01335 0.00000 0.07834 0.07892 1.96940 A2 1.84755 0.00275 0.00000 -0.00858 -0.01013 1.83742 A3 1.86856 -0.01027 0.00000 -0.02567 -0.02541 1.84316 A4 1.76093 0.01294 0.00000 0.03672 0.03751 1.79844 A5 2.18560 -0.00306 0.00000 -0.01790 -0.01786 2.16774 A6 2.07120 -0.00160 0.00000 -0.01195 -0.01190 2.05930 A7 2.02637 0.00468 0.00000 0.03002 0.02952 2.05590 A8 2.19898 -0.00061 0.00000 -0.01329 -0.01422 2.18476 A9 2.08138 -0.00855 0.00000 -0.00962 -0.00977 2.07161 A10 1.99277 0.00999 0.00000 0.03136 0.03065 2.02342 A11 2.19189 -0.00283 0.00000 -0.01264 -0.01269 2.17920 A12 2.04714 0.01032 0.00000 0.02700 0.02707 2.07421 A13 2.03066 -0.00699 0.00000 -0.01003 -0.01037 2.02029 A14 2.15357 -0.00058 0.00000 -0.00236 -0.00237 2.15120 A15 2.15651 0.00117 0.00000 0.00475 0.00475 2.16125 A16 1.97304 -0.00060 0.00000 -0.00248 -0.00249 1.97056 A17 2.18226 -0.00237 0.00000 -0.01056 -0.01015 2.17211 A18 1.96107 0.00455 0.00000 0.02070 0.01981 1.98089 A19 2.13979 -0.00217 0.00000 -0.01002 -0.00961 2.13019 A20 2.15738 -0.00050 0.00000 -0.00200 -0.00201 2.15537 A21 2.15407 0.00061 0.00000 0.00248 0.00248 2.15655 A22 1.97160 -0.00010 0.00000 -0.00039 -0.00039 1.97121 A23 1.82969 -0.00584 0.00000 -0.03412 -0.03319 1.79651 A24 1.81524 -0.01021 0.00000 -0.05299 -0.05197 1.76327 A25 1.92108 -0.00235 0.00000 -0.04458 -0.04375 1.87733 A26 1.92266 0.01159 0.00000 0.05295 0.04983 1.97249 A27 1.98920 0.00075 0.00000 0.02716 0.02406 2.01326 A28 1.97241 0.00405 0.00000 0.03665 0.03334 2.00575 A29 1.75040 -0.00872 0.00000 -0.04837 -0.04687 1.70353 A30 1.76184 -0.01358 0.00000 -0.05533 -0.05444 1.70740 A31 1.68554 0.00472 0.00000 -0.02113 -0.02130 1.66424 A32 2.01710 0.01078 0.00000 0.03529 0.03226 2.04936 A33 2.06920 -0.00276 0.00000 0.00957 0.00648 2.07568 A34 2.06425 0.00116 0.00000 0.02169 0.01898 2.08323 D1 -1.94839 0.00596 0.00000 0.01639 0.01641 -1.93198 D2 0.05068 0.00169 0.00000 0.01892 0.01895 0.06962 D3 0.92811 -0.00071 0.00000 -0.01541 -0.01565 0.91246 D4 -1.09108 -0.00699 0.00000 -0.03850 -0.03789 -1.12897 D5 3.07439 -0.00466 0.00000 -0.02818 -0.02844 3.04595 D6 2.94219 0.01113 0.00000 0.05823 0.05779 2.99998 D7 0.92300 0.00484 0.00000 0.03515 0.03555 0.95855 D8 -1.19472 0.00717 0.00000 0.04546 0.04500 -1.14972 D9 -1.05328 -0.00511 0.00000 -0.01964 -0.02034 -1.07362 D10 1.02038 -0.00067 0.00000 -0.01489 -0.01420 1.00618 D11 3.12395 -0.00144 0.00000 -0.01205 -0.01184 3.11211 D12 0.00252 -0.00228 0.00000 -0.01864 -0.01793 -0.01541 D13 2.98295 0.00512 0.00000 0.05143 0.05104 3.03399 D14 -3.13266 -0.00608 0.00000 -0.05018 -0.04895 3.10157 D15 -0.15224 0.00131 0.00000 0.01990 0.02002 -0.13222 D16 2.08971 -0.00313 0.00000 -0.05863 -0.05811 2.03160 D17 -2.25019 -0.01280 0.00000 -0.11379 -0.11459 -2.36478 D18 -0.01194 0.00327 0.00000 0.00380 0.00442 -0.00752 D19 -1.05785 0.00041 0.00000 -0.02931 -0.02909 -1.08694 D20 0.88544 -0.00926 0.00000 -0.08447 -0.08556 0.79987 D21 3.12368 0.00680 0.00000 0.03312 0.03345 -3.12606 D22 1.29165 -0.00850 0.00000 -0.02230 -0.02219 1.26947 D23 -0.58470 0.00844 0.00000 0.05687 0.05740 -0.52729 D24 3.09586 -0.00905 0.00000 -0.07339 -0.07324 3.02261 D25 -1.99274 -0.00267 0.00000 0.03626 0.03684 -1.95590 D26 2.41409 0.01427 0.00000 0.11543 0.11643 2.53053 D27 -0.18854 -0.00321 0.00000 -0.01483 -0.01421 -0.20275 D28 0.00219 -0.00042 0.00000 -0.00418 -0.00432 -0.00213 D29 3.13046 -0.00124 0.00000 -0.01262 -0.01276 3.11770 D30 2.96094 0.00237 0.00000 0.02426 0.02440 2.98534 D31 -0.19398 0.00155 0.00000 0.01582 0.01596 -0.17802 D32 -0.01254 0.00343 0.00000 0.03065 0.03027 0.01773 D33 3.14063 0.00297 0.00000 0.01829 0.01787 -3.12468 D34 -2.97281 -0.00094 0.00000 -0.00101 -0.00118 -2.97400 D35 0.18036 -0.00141 0.00000 -0.01337 -0.01358 0.16677 D36 1.98447 0.00365 0.00000 -0.00943 -0.00995 1.97452 D37 -2.42925 -0.01031 0.00000 -0.08431 -0.08496 -2.51421 D38 0.17498 0.00584 0.00000 0.04163 0.04226 0.21725 D39 -1.32290 0.00642 0.00000 0.01561 0.01550 -1.30740 D40 0.54657 -0.00755 0.00000 -0.05927 -0.05951 0.48706 D41 -3.13238 0.00860 0.00000 0.06667 0.06771 -3.06467 D42 -3.13178 -0.00001 0.00000 -0.00414 -0.00406 -3.13584 D43 -0.00919 0.00061 0.00000 0.00224 0.00232 -0.00687 D44 -0.00290 0.00054 0.00000 0.00962 0.00954 0.00664 D45 3.11970 0.00116 0.00000 0.01600 0.01592 3.13562 D46 1.08056 0.00151 0.00000 0.03705 0.03644 1.11700 D47 -0.87211 0.00843 0.00000 0.08030 0.08146 -0.79064 D48 -3.11952 -0.00560 0.00000 -0.03075 -0.03188 3.13178 D49 -2.04978 0.00106 0.00000 0.02505 0.02438 -2.02539 D50 2.28074 0.00798 0.00000 0.06830 0.06941 2.35015 D51 0.03332 -0.00605 0.00000 -0.04275 -0.04393 -0.01061 Item Value Threshold Converged? Maximum Force 0.075769 0.000450 NO RMS Force 0.013934 0.000300 NO Maximum Displacement 0.190270 0.001800 NO RMS Displacement 0.055080 0.001200 NO Predicted change in Energy=-3.285385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718029 0.236455 -0.487744 2 8 0 1.146756 -0.895939 -1.348325 3 8 0 1.653325 1.528717 -1.142714 4 6 0 0.203376 -0.936754 1.883758 5 1 0 0.594472 -1.133605 2.875509 6 6 0 -0.312844 -1.909021 1.043355 7 1 0 -0.371240 -2.967327 1.273789 8 6 0 -1.557601 -0.193234 -0.191592 9 6 0 -2.678016 -0.039162 -0.920808 10 1 0 -3.292330 0.852408 -0.884794 11 1 0 -3.050496 -0.779614 -1.617130 12 6 0 -1.010204 0.818979 0.748438 13 6 0 -1.577709 2.003285 0.999244 14 1 0 -1.163493 2.729731 1.681962 15 1 0 -2.492004 2.338126 0.532023 16 6 0 0.248616 0.396690 1.403062 17 1 0 0.676862 1.128068 2.092294 18 6 0 -0.907090 -1.510532 -0.161220 19 1 0 -1.214838 -2.278607 -0.880180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.532733 0.000000 3 O 1.450212 2.485527 0.000000 4 C 3.048707 3.367194 4.164185 0.000000 5 H 3.801436 4.266413 4.935104 1.084102 0.000000 6 C 3.327428 2.979413 4.523579 1.384942 2.186613 7 H 4.210969 3.670210 5.491153 2.196696 2.619282 8 C 3.316941 3.024132 3.765607 2.821513 3.863007 9 C 4.425915 3.942806 4.611724 4.119912 5.130205 10 H 5.063669 4.793439 4.998342 4.804782 5.761193 11 H 5.004672 4.207459 5.261121 4.782111 5.796111 12 C 3.051351 3.462635 3.342839 2.417504 3.303332 13 C 4.024266 4.619448 3.905482 3.549430 4.251920 14 H 4.384885 5.259788 4.166017 3.918183 4.409122 15 H 4.814699 5.218760 4.543527 4.451639 5.202996 16 C 2.399999 3.169807 3.120204 1.418163 2.151631 17 H 2.921575 4.019361 3.402834 2.128653 2.394865 18 C 3.170147 2.450557 4.093421 2.396724 3.408589 19 H 3.883459 2.776339 4.773992 3.383969 4.323173 6 7 8 9 10 6 C 0.000000 7 H 1.084675 0.000000 8 C 2.453251 3.354159 0.000000 9 C 3.598381 4.325693 1.345668 0.000000 10 H 4.496731 5.270922 2.140836 1.083317 0.000000 11 H 3.981015 4.507983 2.145865 1.082532 1.805075 12 C 2.831126 3.875614 1.485892 2.510853 2.806539 13 C 4.111931 5.122297 2.498638 3.011455 2.795361 14 H 4.759143 5.766345 3.494173 4.090838 3.826816 15 H 4.800881 5.761569 2.793655 2.792278 2.203463 16 C 2.400194 3.423089 2.480595 3.762381 4.240314 17 H 3.362098 4.305894 3.457571 4.657941 4.969258 18 C 1.401043 2.113915 1.469476 2.424475 3.434591 19 H 2.156426 2.413622 2.222706 2.675379 3.757559 11 12 13 14 15 11 H 0.000000 12 C 3.509160 0.000000 13 C 4.093781 1.336991 0.000000 14 H 5.173035 2.132120 1.079538 0.000000 15 H 3.827672 2.133160 1.079976 1.800181 0.000000 16 C 4.624867 1.480368 2.465701 2.741335 3.469709 17 H 5.593950 2.178916 2.654026 2.473985 3.733684 18 C 2.692231 2.502944 3.760760 4.630646 4.219562 19 H 2.481878 3.505612 4.690257 5.625891 4.993965 16 17 18 19 16 C 0.000000 17 H 1.092405 0.000000 18 C 2.723991 3.814372 0.000000 19 H 3.809475 4.900975 1.096153 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 1.879103 0.141295 -0.052803 2 8 0 1.497203 -0.860326 -1.148329 3 8 0 2.055064 1.488941 -0.558770 4 6 0 -0.263865 -1.122034 1.709668 5 1 0 -0.157975 -1.438098 2.741253 6 6 0 -0.589849 -1.970784 0.664956 7 1 0 -0.760794 -3.037951 0.756885 8 6 0 -1.376610 -0.058368 -0.654935 9 6 0 -2.256389 0.247850 -1.626039 10 1 0 -2.812158 1.177361 -1.652611 11 1 0 -2.469941 -0.395009 -2.470434 12 6 0 -1.044751 0.818552 0.497782 13 6 0 -1.596958 2.015511 0.721170 14 1 0 -1.340334 2.642468 1.561688 15 1 0 -2.337826 2.461365 0.074118 16 6 0 -0.025712 0.242105 1.403739 17 1 0 0.242967 0.872279 2.254646 18 6 0 -0.825182 -1.419402 -0.601346 19 1 0 -0.971825 -2.092643 -1.453868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957050 0.9238075 0.8377562 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0531445211 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.011845 -0.016633 0.002182 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.445774336896E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.0013 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 -0.031100979 -0.028916418 -0.051762501 2 8 0.016182170 0.035071109 0.048476238 3 8 0.004969661 -0.004195435 0.015081897 4 6 0.018912271 0.049245271 0.000562306 5 1 0.007626035 -0.006716143 -0.001641424 6 6 -0.029901323 -0.016540242 -0.042097773 7 1 0.011343964 -0.002001808 0.002951747 8 6 -0.002666427 0.001226322 -0.006520176 9 6 0.003539156 0.003628294 -0.000387086 10 1 0.001110295 -0.000044147 -0.000503371 11 1 0.000353253 -0.000011725 0.001216844 12 6 0.015834466 -0.001047538 -0.020497536 13 6 -0.001438184 0.003076846 -0.000244995 14 1 0.000253582 0.000300191 -0.000375880 15 1 -0.000500918 -0.000487383 0.000979774 16 6 -0.023071450 -0.023316415 0.038778867 17 1 0.007540091 0.003164159 -0.008357348 18 6 -0.004578566 -0.018298490 0.027689538 19 1 0.005592903 0.005863551 -0.003349121 ------------------------------------------------------------------- Cartesian Forces: Max 0.051762501 RMS 0.018375185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053746136 RMS 0.008494623 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.06D-02 DEPred=-3.29D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 5.0454D-01 1.3095D+00 Trust test= 1.24D+00 RLast= 4.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00897 0.01130 0.01478 0.01500 0.01956 Eigenvalues --- 0.02084 0.02226 0.02937 0.02945 0.02966 Eigenvalues --- 0.02973 0.03585 0.04275 0.05246 0.05669 Eigenvalues --- 0.06941 0.10466 0.12108 0.13576 0.13871 Eigenvalues --- 0.15552 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16165 0.18985 0.21760 0.24533 Eigenvalues --- 0.24997 0.28311 0.31275 0.32005 0.32725 Eigenvalues --- 0.33310 0.34151 0.35500 0.35721 0.35822 Eigenvalues --- 0.35912 0.36007 0.36048 0.36316 0.40360 Eigenvalues --- 0.53183 0.58262 0.61456 0.931801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48978945D-02 EMin= 8.97084184D-03 Quartic linear search produced a step of 1.09022. Iteration 1 RMS(Cart)= 0.09560979 RMS(Int)= 0.00852899 Iteration 2 RMS(Cart)= 0.00773597 RMS(Int)= 0.00425759 Iteration 3 RMS(Cart)= 0.00004731 RMS(Int)= 0.00425732 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00425732 Iteration 1 RMS(Cart)= 0.00044514 RMS(Int)= 0.00018665 Iteration 2 RMS(Cart)= 0.00009115 RMS(Int)= 0.00020149 Iteration 3 RMS(Cart)= 0.00001906 RMS(Int)= 0.00020800 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00020949 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00020981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89644 -0.05375 -0.13267 -0.08357 -0.21702 2.67943 R2 2.74050 -0.01077 -0.01171 -0.01245 -0.02416 2.71634 R3 4.53534 -0.00432 0.00000 0.00000 0.00000 4.53534 R4 4.63088 -0.00859 0.00000 0.00000 0.00000 4.63088 R5 2.04866 0.00247 0.00214 0.01113 0.01326 2.06192 R6 2.61716 0.02932 0.08714 0.02828 0.11639 2.73355 R7 2.67994 -0.02545 -0.15395 0.02403 -0.13111 2.54883 R8 2.04974 0.00197 0.01075 -0.00073 0.01002 2.05976 R9 2.64759 -0.02353 -0.11860 0.00831 -0.10840 2.53919 R10 2.54294 -0.00393 0.02540 -0.03720 -0.01180 2.53115 R11 2.80793 0.00154 0.00316 0.00367 0.00673 2.81466 R12 2.77691 0.00383 0.01333 0.00360 0.01738 2.79429 R13 2.04717 -0.00068 0.00265 -0.00647 -0.00382 2.04335 R14 2.04569 -0.00090 0.00305 -0.00802 -0.00497 2.04071 R15 2.52655 0.00334 0.00344 0.00798 0.01142 2.53797 R16 2.79749 -0.00088 -0.06089 0.06165 0.00025 2.79774 R17 2.04003 0.00006 -0.00072 0.00109 0.00037 2.04040 R18 2.04086 -0.00015 -0.00145 0.00071 -0.00074 2.04012 R19 2.06435 -0.00020 -0.02492 0.02553 0.00061 2.06496 R20 2.07143 -0.00348 -0.02526 0.00670 -0.01856 2.05287 A1 1.96940 0.01098 0.08604 0.06562 0.15379 2.12319 A2 1.83742 0.00169 -0.01105 0.00952 -0.00827 1.82915 A3 1.84316 -0.00715 -0.02770 -0.01366 -0.04135 1.80181 A4 1.79844 0.01058 0.04089 0.02199 0.06621 1.86465 A5 2.16774 -0.00555 -0.01947 -0.05411 -0.07247 2.09527 A6 2.05930 0.00464 -0.01297 0.05423 0.04253 2.10184 A7 2.05590 0.00086 0.03219 -0.00019 0.02867 2.08456 A8 2.18476 -0.00552 -0.01550 -0.06010 -0.07779 2.10697 A9 2.07161 -0.00395 -0.01065 0.00969 -0.00318 2.06843 A10 2.02342 0.00990 0.03341 0.05326 0.08424 2.10766 A11 2.17920 -0.00219 -0.01384 -0.00817 -0.02119 2.15802 A12 2.07421 0.00508 0.02951 -0.00154 0.02904 2.10325 A13 2.02029 -0.00258 -0.01131 0.00924 -0.00467 2.01562 A14 2.15120 -0.00009 -0.00258 0.00255 -0.00005 2.15115 A15 2.16125 -0.00052 0.00517 -0.01293 -0.00777 2.15348 A16 1.97056 0.00060 -0.00271 0.01067 0.00794 1.97850 A17 2.17211 -0.00100 -0.01106 -0.00618 -0.01592 2.15619 A18 1.98089 0.00101 0.02160 0.00547 0.02345 2.00434 A19 2.13019 0.00000 -0.01047 0.00069 -0.00848 2.12171 A20 2.15537 0.00005 -0.00219 0.00358 0.00137 2.15674 A21 2.15655 0.00004 0.00270 -0.00321 -0.00053 2.15602 A22 1.97121 -0.00008 -0.00043 -0.00033 -0.00077 1.97043 A23 1.79651 -0.00474 -0.03618 -0.03782 -0.06796 1.72854 A24 1.76327 -0.01015 -0.05666 -0.07145 -0.12270 1.64057 A25 1.87733 -0.00194 -0.04770 -0.03556 -0.07945 1.79788 A26 1.97249 0.00881 0.05432 0.04927 0.08485 2.05734 A27 2.01326 0.00132 0.02623 0.04871 0.06001 2.07327 A28 2.00575 0.00291 0.03634 0.01309 0.02872 2.03446 A29 1.70353 -0.00645 -0.05110 -0.03464 -0.07793 1.62560 A30 1.70740 -0.01053 -0.05935 -0.04619 -0.10146 1.60594 A31 1.66424 0.00388 -0.02323 0.03146 0.00503 1.66927 A32 2.04936 0.00886 0.03517 0.03650 0.05917 2.10852 A33 2.07568 -0.00097 0.00706 0.02647 0.02607 2.10175 A34 2.08323 -0.00263 0.02069 -0.04324 -0.03069 2.05254 D1 -1.93198 0.00447 0.01789 -0.00518 0.01179 -1.92019 D2 0.06962 0.00236 0.02066 0.01656 0.03779 0.10742 D3 0.91246 -0.00085 -0.01706 -0.00641 -0.02340 0.88907 D4 -1.12897 -0.00515 -0.04131 -0.02141 -0.05996 -1.18892 D5 3.04595 -0.00271 -0.03101 0.01322 -0.01891 3.02704 D6 2.99998 0.00909 0.06300 0.06653 0.12825 3.12823 D7 0.95855 0.00479 0.03876 0.05152 0.09170 1.05024 D8 -1.14972 0.00724 0.04906 0.08615 0.13274 -1.01698 D9 -1.07362 -0.00476 -0.02218 -0.01766 -0.04317 -1.11679 D10 1.00618 0.00049 -0.01548 0.00149 -0.01093 0.99525 D11 3.11211 -0.00338 -0.01291 -0.04495 -0.05752 3.05459 D12 -0.01541 -0.00181 -0.01955 -0.00709 -0.02168 -0.03708 D13 3.03399 0.00441 0.05565 0.03450 0.08748 3.12147 D14 3.10157 -0.00444 -0.05337 -0.00971 -0.05598 3.04559 D15 -0.13222 0.00179 0.02182 0.03188 0.05317 -0.07905 D16 2.03160 -0.00226 -0.06335 -0.02980 -0.09087 1.94072 D17 -2.36478 -0.01307 -0.12492 -0.11306 -0.24214 -2.60692 D18 -0.00752 0.00251 0.00482 0.01360 0.02251 0.01499 D19 -1.08694 0.00034 -0.03171 -0.02584 -0.05478 -1.14172 D20 0.79987 -0.01047 -0.09328 -0.10909 -0.20605 0.59382 D21 -3.12606 0.00511 0.03646 0.01756 0.05861 -3.06745 D22 1.26947 -0.00639 -0.02419 -0.01990 -0.04425 1.22521 D23 -0.52729 0.00715 0.06258 0.04361 0.10795 -0.41934 D24 3.02261 -0.00587 -0.07985 0.00278 -0.07969 2.94293 D25 -1.95590 -0.00146 0.04016 0.01214 0.05649 -1.89942 D26 2.53053 0.01207 0.12694 0.07565 0.20869 2.73922 D27 -0.20275 -0.00095 -0.01550 0.03482 0.02105 -0.18170 D28 -0.00213 -0.00037 -0.00471 0.00522 0.00058 -0.00154 D29 3.11770 -0.00059 -0.01391 0.02308 0.00924 3.12694 D30 2.98534 0.00201 0.02660 0.00222 0.02875 3.01409 D31 -0.17802 0.00179 0.01740 0.02008 0.03741 -0.14061 D32 0.01773 0.00218 0.03300 -0.00391 0.02859 0.04632 D33 -3.12468 0.00108 0.01948 -0.03526 -0.01682 -3.14150 D34 -2.97400 -0.00074 -0.00129 -0.00018 -0.00109 -2.97508 D35 0.16677 -0.00184 -0.01481 -0.03154 -0.04649 0.12029 D36 1.97452 0.00212 -0.01085 0.01711 0.00638 1.98089 D37 -2.51421 -0.00898 -0.09262 -0.03949 -0.13241 -2.64661 D38 0.21725 0.00451 0.04608 0.01848 0.06310 0.28034 D39 -1.30740 0.00424 0.01689 0.01295 0.03058 -1.27682 D40 0.48706 -0.00686 -0.06488 -0.04366 -0.10820 0.37886 D41 -3.06467 0.00664 0.07382 0.01431 0.08730 -2.97737 D42 -3.13584 -0.00014 -0.00443 -0.00540 -0.00963 3.13772 D43 -0.00687 0.00042 0.00253 -0.00132 0.00141 -0.00545 D44 0.00664 0.00105 0.01040 0.02853 0.03872 0.04536 D45 3.13562 0.00161 0.01736 0.03261 0.04976 -3.09781 D46 1.11700 0.00168 0.03973 0.03714 0.07411 1.19111 D47 -0.79064 0.00922 0.08881 0.09990 0.19415 -0.59649 D48 3.13178 -0.00552 -0.03476 -0.04271 -0.07849 3.05329 D49 -2.02539 0.00061 0.02658 0.00663 0.02970 -1.99570 D50 2.35015 0.00815 0.07567 0.06939 0.14973 2.49988 D51 -0.01061 -0.00659 -0.04790 -0.07322 -0.12291 -0.13352 Item Value Threshold Converged? Maximum Force 0.053977 0.000450 NO RMS Force 0.008523 0.000300 NO Maximum Displacement 0.341715 0.001800 NO RMS Displacement 0.095474 0.001200 NO Predicted change in Energy=-3.785880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578096 0.245940 -0.464628 2 8 0 1.055175 -0.833974 -1.220111 3 8 0 1.558615 1.594160 -0.962745 4 6 0 0.248178 -0.931336 1.868095 5 1 0 0.775299 -1.212623 2.781092 6 6 0 -0.325595 -1.952351 1.019114 7 1 0 -0.208944 -3.008552 1.261776 8 6 0 -1.588771 -0.222173 -0.180098 9 6 0 -2.668829 -0.010966 -0.943596 10 1 0 -3.211497 0.924193 -0.957361 11 1 0 -3.076655 -0.752589 -1.614309 12 6 0 -1.010777 0.802456 0.733428 13 6 0 -1.547572 2.019683 0.917690 14 1 0 -1.130943 2.761576 1.582395 15 1 0 -2.440627 2.359855 0.415456 16 6 0 0.185022 0.360743 1.486310 17 1 0 0.682655 1.115707 2.099862 18 6 0 -0.988338 -1.570136 -0.085496 19 1 0 -1.270920 -2.300946 -0.837948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417891 0.000000 3 O 1.437427 2.493095 0.000000 4 C 2.931937 3.193390 4.013605 0.000000 5 H 3.647819 4.028812 4.744252 1.091120 0.000000 6 C 3.264662 2.858570 4.478365 1.446533 2.205387 7 H 4.094595 3.533631 5.409040 2.211653 2.549984 8 C 3.213897 2.906265 3.717209 2.841195 3.916435 9 C 4.281563 3.823873 4.521955 4.154710 5.213376 10 H 4.862408 4.622194 4.816934 4.836894 5.868267 11 H 4.897503 4.151390 5.236172 4.818050 5.862485 12 C 2.906426 3.280606 3.178927 2.424556 3.382830 13 C 3.850554 4.414503 3.655886 3.582806 4.394974 14 H 4.225828 5.055802 3.882566 3.952367 4.567811 15 H 4.625292 5.009616 4.298798 4.491300 5.357333 16 C 2.399999 3.083704 3.066912 1.348783 2.121407 17 H 2.852178 3.868106 3.221146 2.105438 2.427710 18 C 3.166774 2.450557 4.155635 2.398657 3.384605 19 H 3.839648 2.776468 4.815984 3.392073 4.297547 6 7 8 9 10 6 C 0.000000 7 H 1.089979 0.000000 8 C 2.455043 3.427365 0.000000 9 C 3.621042 4.460966 1.339426 0.000000 10 H 4.528729 5.422765 2.133432 1.081296 0.000000 11 H 3.992828 4.645966 2.133565 1.079900 1.805924 12 C 2.853078 3.930124 1.489453 2.494634 2.777904 13 C 4.156990 5.214736 2.496548 2.974077 2.735792 14 H 4.815287 5.852116 3.495533 4.053729 3.762319 15 H 4.840753 5.875071 2.783382 2.742242 2.130726 16 C 2.414417 3.399673 2.502609 3.766573 4.222007 17 H 3.405520 4.301959 3.485329 4.665241 4.954564 18 C 1.343681 2.119348 1.478673 2.447733 3.453152 19 H 2.112779 2.457100 2.203427 2.685017 3.765849 11 12 13 14 15 11 H 0.000000 12 C 3.492547 0.000000 13 C 4.053961 1.343035 0.000000 14 H 5.133622 2.138536 1.079731 0.000000 15 H 3.769853 2.138006 1.079584 1.799555 0.000000 16 C 4.635934 1.480499 2.465216 2.739525 3.469468 17 H 5.605177 2.198404 2.681160 2.503157 3.760322 18 C 2.714171 2.510046 3.769074 4.643913 4.219589 19 H 2.502164 3.488266 4.671898 5.613091 4.966116 16 17 18 19 16 C 0.000000 17 H 1.092728 0.000000 18 C 2.752388 3.844705 0.000000 19 H 3.821850 4.911283 1.086334 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 1.781072 0.110031 -0.217721 2 8 0 1.315190 -0.790097 -1.209255 3 8 0 1.978268 1.505826 -0.498910 4 6 0 -0.067413 -1.205812 1.639135 5 1 0 0.249653 -1.666769 2.575901 6 6 0 -0.559984 -2.029489 0.556829 7 1 0 -0.587394 -3.115025 0.651239 8 6 0 -1.411495 -0.018267 -0.564400 9 6 0 -2.303833 0.418364 -1.462814 10 1 0 -2.747245 1.403924 -1.427347 11 1 0 -2.642643 -0.173715 -2.299973 12 6 0 -0.926693 0.799813 0.581979 13 6 0 -1.376352 2.035680 0.854339 14 1 0 -1.027774 2.627802 1.687229 15 1 0 -2.123660 2.542286 0.262407 16 6 0 0.059974 0.124241 1.454887 17 1 0 0.498621 0.726609 2.254134 18 6 0 -0.964242 -1.427641 -0.574469 19 1 0 -1.164141 -2.012766 -1.467660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940818 0.9894629 0.8712466 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 344.2066289961 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998861 -0.028574 -0.036397 0.011598 Ang= -5.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125694614050E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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 0.006492912 0.024878998 -0.011515250 2 8 -0.004705049 -0.019861593 -0.003503950 3 8 0.004439442 -0.002039075 0.009092998 4 6 0.005388938 -0.019134528 0.005391211 5 1 0.004360794 -0.004307169 -0.003885651 6 6 0.004047355 -0.005705928 0.014379776 7 1 0.006717499 0.001998338 -0.000023086 8 6 0.003596361 0.000491875 0.002567496 9 6 0.000135258 0.001350149 -0.002449462 10 1 0.000342283 0.000277899 -0.001209771 11 1 -0.000717529 -0.000381847 0.000146891 12 6 0.004615842 0.003980449 -0.012416057 13 6 0.002704427 -0.003275053 0.000103646 14 1 0.000503662 -0.000023683 -0.000315911 15 1 -0.000354936 -0.000204946 -0.000033451 16 6 -0.019539522 0.019049848 0.020448984 17 1 0.002816072 0.004061453 -0.004388663 18 6 -0.020080185 -0.001343466 -0.007641345 19 1 -0.000763624 0.000188280 -0.004748405 ------------------------------------------------------------------- Cartesian Forces: Max 0.024878998 RMS 0.008422871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022373331 RMS 0.004493725 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.20D-02 DEPred=-3.79D-02 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 7.71D-01 DXNew= 8.4853D-01 2.3128D+00 Trust test= 8.45D-01 RLast= 7.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01117 0.01472 0.01494 0.01900 Eigenvalues --- 0.02018 0.02271 0.02941 0.02946 0.02960 Eigenvalues --- 0.02973 0.03401 0.03837 0.04582 0.05174 Eigenvalues --- 0.07892 0.10995 0.12670 0.13302 0.14674 Eigenvalues --- 0.15939 0.15986 0.16000 0.16000 0.16002 Eigenvalues --- 0.16067 0.16975 0.18999 0.22174 0.24694 Eigenvalues --- 0.24978 0.29845 0.31459 0.32500 0.32867 Eigenvalues --- 0.33430 0.35259 0.35619 0.35755 0.35881 Eigenvalues --- 0.35912 0.36008 0.36048 0.38607 0.45745 Eigenvalues --- 0.53322 0.58358 0.61452 0.930271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29473675D-02 EMin= 8.81930070D-03 Quartic linear search produced a step of 0.14332. Iteration 1 RMS(Cart)= 0.07104462 RMS(Int)= 0.00333170 Iteration 2 RMS(Cart)= 0.00390901 RMS(Int)= 0.00164471 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00164470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164470 Iteration 1 RMS(Cart)= 0.00009319 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00001742 RMS(Int)= 0.00003762 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00003883 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00003910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67943 0.01957 -0.03110 0.04946 0.01778 2.69721 R2 2.71634 -0.00512 -0.00346 -0.00480 -0.00827 2.70808 R3 4.53534 0.00727 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00156 0.00000 0.00000 0.00000 4.63088 R5 2.06192 -0.00003 0.00190 -0.00155 0.00035 2.06227 R6 2.73355 -0.00051 0.01668 0.00131 0.01846 2.75201 R7 2.54883 0.02237 -0.01879 0.06269 0.04355 2.59238 R8 2.05976 -0.00122 0.00144 -0.00298 -0.00155 2.05821 R9 2.53919 0.01879 -0.01554 0.04754 0.03279 2.57198 R10 2.53115 0.00239 -0.00169 0.01056 0.00887 2.54002 R11 2.81466 0.00380 0.00096 0.00152 0.00261 2.81727 R12 2.79429 0.00277 0.00249 0.00186 0.00483 2.79911 R13 2.04335 0.00008 -0.00055 0.00125 0.00070 2.04405 R14 2.04071 0.00044 -0.00071 0.00252 0.00181 2.04252 R15 2.53797 -0.00435 0.00164 -0.00879 -0.00715 2.53082 R16 2.79774 0.00164 0.00004 -0.00768 -0.00800 2.78973 R17 2.04040 -0.00002 0.00005 -0.00023 -0.00018 2.04022 R18 2.04012 0.00024 -0.00011 0.00055 0.00044 2.04056 R19 2.06496 0.00162 0.00009 0.00054 0.00063 2.06559 R20 2.05287 0.00336 -0.00266 0.00871 0.00605 2.05893 A1 2.12319 0.00814 0.02204 0.07275 0.09507 2.21826 A2 1.82915 -0.00413 -0.00119 -0.01190 -0.01481 1.81434 A3 1.80181 -0.00247 -0.00593 -0.00475 -0.01110 1.79070 A4 1.86465 0.00291 0.00949 0.01545 0.02532 1.88997 A5 2.09527 -0.00339 -0.01039 -0.01953 -0.02973 2.06554 A6 2.10184 0.00449 0.00610 0.01443 0.02068 2.12251 A7 2.08456 -0.00112 0.00411 0.00254 0.00495 2.08951 A8 2.10697 -0.00411 -0.01115 -0.02095 -0.03335 2.07362 A9 2.06843 0.00016 -0.00046 0.00646 0.00457 2.07300 A10 2.10766 0.00393 0.01207 0.01335 0.02377 2.13143 A11 2.15802 -0.00114 -0.00304 -0.00420 -0.00735 2.15067 A12 2.10325 -0.00100 0.00416 -0.00358 0.00055 2.10380 A13 2.01562 0.00223 -0.00067 0.01280 0.01102 2.02664 A14 2.15115 0.00051 -0.00001 0.00275 0.00272 2.15387 A15 2.15348 -0.00002 -0.00111 0.00184 0.00070 2.15418 A16 1.97850 -0.00049 0.00114 -0.00473 -0.00361 1.97489 A17 2.15619 0.00020 -0.00228 -0.00249 -0.00421 2.15198 A18 2.00434 0.00241 0.00336 0.01800 0.01994 2.02428 A19 2.12171 -0.00267 -0.00122 -0.01570 -0.01628 2.10543 A20 2.15674 -0.00027 0.00020 -0.00226 -0.00207 2.15467 A21 2.15602 -0.00009 -0.00008 -0.00003 -0.00012 2.15590 A22 1.97043 0.00036 -0.00011 0.00228 0.00216 1.97260 A23 1.72854 0.00052 -0.00974 -0.03417 -0.04142 1.68713 A24 1.64057 -0.00511 -0.01759 -0.05554 -0.07122 1.56935 A25 1.79788 -0.00316 -0.01139 -0.03859 -0.04961 1.74827 A26 2.05734 0.00122 0.01216 0.03137 0.03523 2.09257 A27 2.07327 0.00141 0.00860 0.02963 0.03278 2.10605 A28 2.03446 0.00125 0.00412 0.00401 0.00029 2.03475 A29 1.62560 -0.00038 -0.01117 -0.03654 -0.04566 1.57994 A30 1.60594 -0.00440 -0.01454 -0.04015 -0.05337 1.55257 A31 1.66927 -0.00041 0.00072 -0.01390 -0.01435 1.65491 A32 2.10852 0.00033 0.00848 0.01348 0.01741 2.12593 A33 2.10175 0.00128 0.00374 0.01329 0.01422 2.11597 A34 2.05254 -0.00051 -0.00440 -0.00715 -0.01442 2.03812 D1 -1.92019 0.00356 0.00169 -0.00825 -0.00707 -1.92726 D2 0.10742 0.00181 0.00542 0.01923 0.02507 0.13248 D3 0.88907 -0.00067 -0.00335 -0.00515 -0.00829 0.88077 D4 -1.18892 -0.00089 -0.00859 -0.01934 -0.02660 -1.21552 D5 3.02704 -0.00001 -0.00271 0.00106 -0.00184 3.02520 D6 3.12823 0.00533 0.01838 0.07016 0.08812 -3.06683 D7 1.05024 0.00511 0.01314 0.05597 0.06981 1.12006 D8 -1.01698 0.00599 0.01903 0.07637 0.09457 -0.92241 D9 -1.11679 -0.00245 -0.00619 -0.02594 -0.03343 -1.15022 D10 0.99525 -0.00252 -0.00157 -0.01853 -0.01960 0.97565 D11 3.05459 -0.00365 -0.00824 -0.03227 -0.04067 3.01392 D12 -0.03708 -0.00012 -0.00311 0.00049 -0.00144 -0.03852 D13 3.12147 0.00161 0.01254 0.07677 0.08793 -3.07379 D14 3.04559 -0.00044 -0.00802 -0.04847 -0.05443 2.99116 D15 -0.07905 0.00129 0.00762 0.02781 0.03494 -0.04411 D16 1.94072 -0.00233 -0.01302 -0.08933 -0.10244 1.83829 D17 -2.60692 -0.00765 -0.03470 -0.16508 -0.20163 -2.80855 D18 0.01499 0.00060 0.00323 -0.03202 -0.02707 -0.01208 D19 -1.14172 -0.00174 -0.00785 -0.03901 -0.04592 -1.18764 D20 0.59382 -0.00706 -0.02953 -0.11476 -0.14511 0.44871 D21 -3.06745 0.00119 0.00840 0.01830 0.02945 -3.03800 D22 1.22521 -0.00026 -0.00634 -0.00298 -0.00982 1.21540 D23 -0.41934 0.00507 0.01547 0.06461 0.07971 -0.33963 D24 2.94293 -0.00079 -0.01142 -0.03932 -0.05273 2.89019 D25 -1.89942 0.00155 0.00810 0.07369 0.08324 -1.81617 D26 2.73922 0.00688 0.02991 0.14127 0.17277 2.91199 D27 -0.18170 0.00102 0.00302 0.03735 0.04032 -0.14138 D28 -0.00154 0.00051 0.00008 -0.00181 -0.00127 -0.00281 D29 3.12694 0.00007 0.00132 -0.01575 -0.01397 3.11297 D30 3.01409 0.00151 0.00412 0.04899 0.05265 3.06674 D31 -0.14061 0.00106 0.00536 0.03504 0.03995 -0.10066 D32 0.04632 0.00123 0.00410 0.02620 0.03038 0.07670 D33 -3.14150 -0.00014 -0.00241 0.02095 0.01796 -3.12353 D34 -2.97508 0.00049 -0.00016 -0.02126 -0.02072 -2.99580 D35 0.12029 -0.00089 -0.00666 -0.02650 -0.03313 0.08716 D36 1.98089 -0.00154 0.00091 -0.03700 -0.03620 1.94469 D37 -2.64661 -0.00460 -0.01898 -0.10266 -0.12163 -2.76824 D38 0.28034 0.00132 0.00904 0.00085 0.00852 0.28886 D39 -1.27682 -0.00084 0.00438 0.00875 0.01281 -1.26401 D40 0.37886 -0.00389 -0.01551 -0.05691 -0.07262 0.30624 D41 -2.97737 0.00203 0.01251 0.04660 0.05753 -2.91984 D42 3.13772 -0.00023 -0.00138 0.00594 0.00436 -3.14111 D43 -0.00545 -0.00045 0.00020 -0.00136 -0.00136 -0.00681 D44 0.04536 0.00110 0.00555 0.01064 0.01639 0.06175 D45 -3.09781 0.00087 0.00713 0.00334 0.01067 -3.08714 D46 1.19111 0.00417 0.01062 0.04480 0.05519 1.24631 D47 -0.59649 0.00619 0.02783 0.10902 0.13856 -0.45793 D48 3.05329 -0.00192 -0.01125 -0.02846 -0.03821 3.01508 D49 -1.99570 0.00291 0.00426 0.04002 0.04345 -1.95224 D50 2.49988 0.00493 0.02146 0.10425 0.12682 2.62670 D51 -0.13352 -0.00319 -0.01762 -0.03323 -0.04995 -0.18347 Item Value Threshold Converged? Maximum Force 0.022410 0.000450 NO RMS Force 0.004472 0.000300 NO Maximum Displacement 0.270056 0.001800 NO RMS Displacement 0.069988 0.001200 NO Predicted change in Energy=-9.248883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.488198 0.286208 -0.436384 2 8 0 0.967202 -0.822976 -1.168136 3 8 0 1.512955 1.658572 -0.848260 4 6 0 0.276905 -0.963640 1.882417 5 1 0 0.918207 -1.278486 2.707370 6 6 0 -0.323886 -1.990703 1.042773 7 1 0 -0.086700 -3.035200 1.240352 8 6 0 -1.620797 -0.241354 -0.152773 9 6 0 -2.664192 0.001342 -0.964615 10 1 0 -3.152669 0.963852 -1.035102 11 1 0 -3.085575 -0.738829 -1.630070 12 6 0 -1.020640 0.792955 0.737509 13 6 0 -1.520051 2.028526 0.869968 14 1 0 -1.087238 2.779573 1.513568 15 1 0 -2.392962 2.378964 0.339656 16 6 0 0.136204 0.358644 1.545248 17 1 0 0.659615 1.136162 2.107642 18 6 0 -1.059753 -1.607237 -0.036051 19 1 0 -1.331250 -2.317708 -0.816187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427301 0.000000 3 O 1.433052 2.560908 0.000000 4 C 2.899342 3.130842 3.982513 0.000000 5 H 3.557575 3.902492 4.650004 1.091304 0.000000 6 C 3.264334 2.814003 4.501911 1.456300 2.195662 7 H 4.040235 3.435907 5.380771 2.199049 2.499605 8 C 3.166166 2.840244 3.730124 2.874886 3.962651 9 C 4.195536 3.729335 4.495387 4.205572 5.287251 10 H 4.728141 4.492637 4.720762 4.897869 5.967094 11 H 4.836836 4.079885 5.244544 4.867687 5.927469 12 C 2.815863 3.192841 3.111762 2.465778 3.454033 13 C 3.713730 4.297833 3.505467 3.634166 4.500831 14 H 4.080693 4.938686 3.687259 4.001072 4.681326 15 H 4.477195 4.880222 4.145636 4.547670 5.472371 16 C 2.399999 3.073961 3.051907 1.371829 2.154589 17 H 2.807319 3.829303 3.120650 2.146244 2.501413 18 C 3.199602 2.450557 4.236038 2.425158 3.398053 19 H 3.856671 2.764231 4.888899 3.420836 4.307608 6 7 8 9 10 6 C 0.000000 7 H 1.089160 0.000000 8 C 2.484257 3.478481 0.000000 9 C 3.670815 4.552575 1.344121 0.000000 10 H 4.587916 5.529039 2.139546 1.081667 0.000000 11 H 4.042054 4.744037 2.139033 1.080855 1.804886 12 C 2.885724 3.972388 1.490834 2.495024 2.777932 13 C 4.197008 5.275700 2.491688 2.963820 2.725485 14 H 4.853853 5.906548 3.491043 4.043110 3.749476 15 H 4.885636 5.953425 2.775751 2.725395 2.114156 16 C 2.446139 3.414795 2.516014 3.777472 4.223881 17 H 3.446521 4.325442 3.493896 4.666292 4.943687 18 C 1.361032 2.148282 1.481226 2.454381 3.462500 19 H 2.139496 2.508595 2.198909 2.678947 3.759538 11 12 13 14 15 11 H 0.000000 12 C 3.495104 0.000000 13 C 4.044665 1.339251 0.000000 14 H 5.123960 2.133859 1.079638 0.000000 15 H 3.752356 2.134708 1.079820 1.800964 0.000000 16 C 4.654777 1.476264 2.446976 2.712694 3.454247 17 H 5.613603 2.195065 2.660657 2.470874 3.740128 18 C 2.720107 2.522072 3.775119 4.652545 4.220001 19 H 2.496581 3.490942 4.665674 5.609775 4.951963 16 17 18 19 16 C 0.000000 17 H 1.093061 0.000000 18 C 2.792044 3.883026 0.000000 19 H 3.859100 4.943838 1.089537 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 1.716218 0.044390 -0.321580 2 8 0 1.125004 -0.817441 -1.293641 3 8 0 2.025545 1.435358 -0.473777 4 6 0 0.003954 -1.307162 1.588301 5 1 0 0.463150 -1.863148 2.407425 6 6 0 -0.636534 -2.057350 0.516945 7 1 0 -0.605907 -3.145657 0.547233 8 6 0 -1.446043 0.070845 -0.476541 9 6 0 -2.311598 0.630183 -1.339453 10 1 0 -2.618828 1.666001 -1.287536 11 1 0 -2.753481 0.096925 -2.169287 12 6 0 -0.812004 0.820162 0.645558 13 6 0 -1.112747 2.090631 0.943983 14 1 0 -0.654863 2.635747 1.755653 15 1 0 -1.833076 2.677909 0.394217 16 6 0 0.133052 0.054448 1.482161 17 1 0 0.695063 0.621096 2.229046 18 6 0 -1.141388 -1.376939 -0.548217 19 1 0 -1.416078 -1.891351 -1.468553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2750615 1.0224088 0.8832600 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 344.6449400039 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998914 -0.020126 -0.028689 0.030714 Ang= -5.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.387083730755E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.006557712 0.013319273 -0.014441499 2 8 0.000604797 -0.004534857 0.000057647 3 8 0.002093399 -0.005920046 0.005088827 4 6 -0.001595731 0.005017620 -0.007622121 5 1 0.000239703 0.000070088 -0.002692149 6 6 -0.000836411 0.008841627 -0.001614175 7 1 0.000997085 0.002298023 -0.000785196 8 6 0.000289759 -0.001769938 0.001583664 9 6 0.004222076 0.000018375 0.000226127 10 1 0.000482783 -0.000294071 -0.000475502 11 1 -0.000448289 -0.000189446 0.001047772 12 6 0.001101659 -0.004740793 -0.005381521 13 6 -0.000697633 0.002604873 -0.000261273 14 1 0.000132022 0.000450190 0.000211565 15 1 -0.000299736 0.000406378 -0.000324071 16 6 -0.008672357 -0.012704844 0.018967293 17 1 0.000271267 -0.000011682 -0.001128497 18 6 -0.002928102 -0.002614168 0.007346960 19 1 -0.001514003 -0.000246604 0.000196149 ------------------------------------------------------------------- Cartesian Forces: Max 0.018967293 RMS 0.005047713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011507921 RMS 0.002471639 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.70D-03 DEPred=-9.25D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 1.4270D+00 1.5699D+00 Trust test= 9.41D-01 RLast= 5.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00886 0.01116 0.01435 0.01551 0.01855 Eigenvalues --- 0.01997 0.02264 0.02761 0.02945 0.02947 Eigenvalues --- 0.02976 0.03108 0.03717 0.04276 0.04861 Eigenvalues --- 0.08298 0.11173 0.12223 0.13668 0.15320 Eigenvalues --- 0.15795 0.15939 0.16000 0.16000 0.16002 Eigenvalues --- 0.16034 0.17523 0.19102 0.22408 0.24860 Eigenvalues --- 0.24955 0.29993 0.31626 0.32765 0.33088 Eigenvalues --- 0.33542 0.35112 0.35597 0.35766 0.35895 Eigenvalues --- 0.35918 0.36010 0.36071 0.38364 0.51396 Eigenvalues --- 0.55098 0.59779 0.61684 0.927421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86531714D-03 EMin= 8.85525533D-03 Quartic linear search produced a step of 0.31951. Iteration 1 RMS(Cart)= 0.05872756 RMS(Int)= 0.00206007 Iteration 2 RMS(Cart)= 0.00240645 RMS(Int)= 0.00090051 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00090050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090050 Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00001004 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001113 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69721 0.00379 0.00568 0.00184 0.00696 2.70417 R2 2.70808 -0.00710 -0.00264 -0.01133 -0.01397 2.69411 R3 4.53534 0.01000 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00309 0.00000 0.00000 0.00000 4.63088 R5 2.06227 -0.00191 0.00011 -0.00600 -0.00589 2.05637 R6 2.75201 -0.00677 0.00590 -0.01201 -0.00579 2.74622 R7 2.59238 -0.01151 0.01391 -0.05447 -0.04083 2.55155 R8 2.05821 -0.00213 -0.00049 -0.00698 -0.00748 2.05074 R9 2.57198 -0.00760 0.01048 -0.03405 -0.02297 2.54901 R10 2.54002 -0.00387 0.00284 -0.00926 -0.00642 2.53360 R11 2.81727 -0.00247 0.00083 -0.01077 -0.00970 2.80756 R12 2.79911 -0.00447 0.00154 -0.01733 -0.01534 2.78377 R13 2.04405 -0.00045 0.00022 -0.00187 -0.00164 2.04241 R14 2.04252 -0.00034 0.00058 -0.00156 -0.00098 2.04154 R15 2.53082 0.00348 -0.00228 0.00833 0.00605 2.53687 R16 2.78973 0.00095 -0.00256 0.00611 0.00333 2.79307 R17 2.04022 0.00049 -0.00006 0.00177 0.00171 2.04193 R18 2.04056 0.00053 0.00014 0.00186 0.00200 2.04256 R19 2.06559 -0.00046 0.00020 -0.00140 -0.00120 2.06439 R20 2.05893 0.00040 0.00193 0.00069 0.00263 2.06156 A1 2.21826 0.00496 0.03037 0.05126 0.08186 2.30012 A2 1.81434 -0.00465 -0.00473 -0.01603 -0.02166 1.79268 A3 1.79070 0.00034 -0.00355 -0.00259 -0.00650 1.78420 A4 1.88997 0.00141 0.00809 0.01434 0.02234 1.91231 A5 2.06554 -0.00114 -0.00950 -0.01006 -0.01914 2.04640 A6 2.12251 -0.00042 0.00661 0.00279 0.00979 2.13231 A7 2.08951 0.00161 0.00158 0.00678 0.00693 2.09644 A8 2.07362 -0.00178 -0.01065 -0.01544 -0.02646 2.04717 A9 2.07300 0.00264 0.00146 0.01362 0.01416 2.08716 A10 2.13143 -0.00085 0.00760 0.00045 0.00741 2.13884 A11 2.15067 0.00042 -0.00235 0.00150 -0.00105 2.14962 A12 2.10380 -0.00053 0.00018 -0.00160 -0.00162 2.10218 A13 2.02664 0.00011 0.00352 0.00221 0.00460 2.03124 A14 2.15387 0.00028 0.00087 0.00240 0.00323 2.15710 A15 2.15418 -0.00030 0.00022 -0.00288 -0.00269 2.15149 A16 1.97489 0.00002 -0.00115 0.00086 -0.00033 1.97456 A17 2.15198 0.00035 -0.00134 -0.00103 -0.00182 2.15016 A18 2.02428 -0.00111 0.00637 0.00093 0.00605 2.03033 A19 2.10543 0.00071 -0.00520 0.00076 -0.00381 2.10162 A20 2.15467 0.00006 -0.00066 0.00060 -0.00008 2.15459 A21 2.15590 0.00017 -0.00004 0.00117 0.00111 2.15701 A22 1.97260 -0.00023 0.00069 -0.00182 -0.00114 1.97145 A23 1.68713 0.00051 -0.01323 -0.01830 -0.03015 1.65698 A24 1.56935 -0.00084 -0.02276 -0.02816 -0.04990 1.51945 A25 1.74827 -0.00180 -0.01585 -0.01080 -0.02697 1.72130 A26 2.09257 -0.00041 0.01126 0.01407 0.02008 2.11266 A27 2.10605 0.00054 0.01047 0.00493 0.01271 2.11877 A28 2.03475 0.00056 0.00009 0.00028 -0.00330 2.03145 A29 1.57994 -0.00088 -0.01459 -0.02089 -0.03449 1.54545 A30 1.55257 -0.00010 -0.01705 -0.02658 -0.04307 1.50950 A31 1.65491 -0.00017 -0.00459 0.02488 0.01955 1.67447 A32 2.12593 -0.00129 0.00556 0.00204 0.00493 2.13086 A33 2.11597 0.00139 0.00454 0.00622 0.00982 2.12578 A34 2.03812 0.00000 -0.00461 -0.00627 -0.01171 2.02641 D1 -1.92726 0.00142 -0.00226 -0.02467 -0.02734 -1.95460 D2 0.13248 0.00071 0.00801 -0.00917 -0.00099 0.13149 D3 0.88077 -0.00161 -0.00265 0.01315 0.01044 0.89122 D4 -1.21552 -0.00112 -0.00850 0.00394 -0.00378 -1.21930 D5 3.02520 -0.00136 -0.00059 0.01027 0.00960 3.03480 D6 -3.06683 0.00181 0.02816 0.06275 0.09048 -2.97635 D7 1.12006 0.00231 0.02231 0.05354 0.07626 1.19632 D8 -0.92241 0.00207 0.03022 0.05987 0.08964 -0.83277 D9 -1.15022 0.00156 -0.01068 0.01649 0.00495 -1.14527 D10 0.97565 0.00028 -0.00626 0.01888 0.01317 0.98882 D11 3.01392 0.00027 -0.01299 0.01087 -0.00223 3.01169 D12 -0.03852 0.00000 -0.00046 0.00460 0.00467 -0.03385 D13 -3.07379 -0.00006 0.02809 0.01865 0.04608 -3.02770 D14 2.99116 0.00045 -0.01739 -0.00007 -0.01640 2.97476 D15 -0.04411 0.00038 0.01116 0.01398 0.02501 -0.01909 D16 1.83829 -0.00139 -0.03273 -0.03458 -0.06746 1.77083 D17 -2.80855 -0.00214 -0.06442 -0.07585 -0.14113 -2.94968 D18 -0.01208 0.00029 -0.00865 -0.01117 -0.01897 -0.03105 D19 -1.18764 -0.00181 -0.01467 -0.02892 -0.04341 -1.23105 D20 0.44871 -0.00256 -0.04637 -0.07019 -0.11708 0.33162 D21 -3.03800 -0.00013 0.00941 -0.00551 0.00508 -3.03293 D22 1.21540 0.00095 -0.00314 -0.00542 -0.00825 1.20715 D23 -0.33963 0.00161 0.02547 0.03881 0.06432 -0.27530 D24 2.89019 0.00031 -0.01685 0.01143 -0.00596 2.88423 D25 -1.81617 0.00093 0.02660 0.01009 0.03754 -1.77863 D26 2.91199 0.00159 0.05520 0.05432 0.11011 3.02210 D27 -0.14138 0.00029 0.01288 0.02694 0.03983 -0.10155 D28 -0.00281 0.00057 -0.00041 -0.00191 -0.00202 -0.00483 D29 3.11297 0.00101 -0.00446 0.01739 0.01322 3.12619 D30 3.06674 0.00041 0.01682 0.03462 0.05115 3.11789 D31 -0.10066 0.00085 0.01276 0.05392 0.06639 -0.03428 D32 0.07670 0.00018 0.00971 0.00076 0.01081 0.08751 D33 -3.12353 -0.00062 0.00574 0.01378 0.01960 -3.10393 D34 -2.99580 0.00036 -0.00662 -0.03413 -0.04013 -3.03592 D35 0.08716 -0.00044 -0.01059 -0.02111 -0.03134 0.05582 D36 1.94469 -0.00125 -0.01157 -0.03015 -0.04178 1.90291 D37 -2.76824 -0.00232 -0.03886 -0.07125 -0.10974 -2.87798 D38 0.28886 -0.00101 0.00272 -0.04445 -0.04223 0.24663 D39 -1.26401 -0.00138 0.00409 0.00387 0.00770 -1.25631 D40 0.30624 -0.00246 -0.02320 -0.03724 -0.06027 0.24597 D41 -2.91984 -0.00114 0.01838 -0.01043 0.00724 -2.91260 D42 -3.14111 -0.00040 0.00139 0.00827 0.00951 -3.13160 D43 -0.00681 -0.00061 -0.00043 -0.00094 -0.00152 -0.00833 D44 0.06175 0.00049 0.00524 -0.00533 0.00005 0.06181 D45 -3.08714 0.00028 0.00341 -0.01454 -0.01098 -3.09812 D46 1.24631 0.00281 0.01763 0.03557 0.05334 1.29965 D47 -0.45793 0.00275 0.04427 0.07198 0.11707 -0.34086 D48 3.01508 0.00042 -0.01221 0.00911 -0.00205 3.01303 D49 -1.95224 0.00203 0.01388 0.04814 0.06193 -1.89031 D50 2.62670 0.00197 0.04052 0.08456 0.12566 2.75236 D51 -0.18347 -0.00037 -0.01596 0.02169 0.00653 -0.17694 Item Value Threshold Converged? Maximum Force 0.011495 0.000450 NO RMS Force 0.002256 0.000300 NO Maximum Displacement 0.232654 0.001800 NO RMS Displacement 0.058565 0.001200 NO Predicted change in Energy=-2.468026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.424210 0.322816 -0.411634 2 8 0 0.887356 -0.787175 -1.137874 3 8 0 1.510598 1.710893 -0.725144 4 6 0 0.295704 -0.971535 1.866976 5 1 0 1.008391 -1.303374 2.619377 6 6 0 -0.322088 -1.993641 1.039009 7 1 0 -0.010390 -3.020479 1.200612 8 6 0 -1.647707 -0.262990 -0.122154 9 6 0 -2.653006 -0.006275 -0.971275 10 1 0 -3.100180 0.970392 -1.090773 11 1 0 -3.092296 -0.755688 -1.613560 12 6 0 -1.032654 0.773685 0.746361 13 6 0 -1.492985 2.032130 0.827526 14 1 0 -1.043507 2.791689 1.450916 15 1 0 -2.340922 2.396132 0.264676 16 6 0 0.099336 0.335195 1.589504 17 1 0 0.631707 1.118769 2.133555 18 6 0 -1.109613 -1.628241 0.006656 19 1 0 -1.398380 -2.333637 -0.773828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430984 0.000000 3 O 1.425661 2.607512 0.000000 4 C 2.853233 3.068088 3.923070 0.000000 5 H 3.464741 3.794475 4.530325 1.088185 0.000000 6 C 3.243439 2.767152 4.493834 1.453237 2.178120 7 H 3.979326 3.355906 5.329899 2.176214 2.449339 8 C 3.140643 2.780827 3.772890 2.869759 3.956418 9 C 4.128582 3.629287 4.510525 4.205031 5.289714 10 H 4.620681 4.357948 4.684154 4.904222 5.984612 11 H 4.796523 4.008105 5.297164 4.862023 5.918898 12 C 2.753256 3.110155 3.084124 2.462946 3.462402 13 C 3.601014 4.180587 3.396394 3.647173 4.537973 14 H 3.956521 4.820616 3.525168 4.016024 4.727063 15 H 4.351121 4.745774 4.035282 4.567313 5.518049 16 C 2.400000 3.052749 3.040033 1.350221 2.138207 17 H 2.782012 3.794763 3.048807 2.133853 2.498937 18 C 3.225190 2.450556 4.307070 2.422183 3.379023 19 H 3.892935 2.783643 4.982243 3.420393 4.285771 6 7 8 9 10 6 C 0.000000 7 H 1.085203 0.000000 8 C 2.469963 3.469043 0.000000 9 C 3.663883 4.559159 1.340722 0.000000 10 H 4.586857 5.542950 2.137554 1.080798 0.000000 11 H 4.030224 4.748366 2.133983 1.080337 1.803531 12 C 2.872044 3.955634 1.485699 2.486795 2.772800 13 C 4.197923 5.278838 2.488655 2.955744 2.718498 14 H 4.856902 5.908576 3.488648 4.035603 3.742620 15 H 4.893403 5.970513 2.775089 2.719656 2.108660 16 C 2.429840 3.379915 2.517886 3.774860 4.221879 17 H 3.434363 4.291391 3.491876 4.657792 4.934094 18 C 1.348876 2.138258 1.473108 2.443191 3.452478 19 H 2.135504 2.509318 2.185045 2.651355 3.730039 11 12 13 14 15 11 H 0.000000 12 C 3.485733 0.000000 13 C 4.035917 1.342452 0.000000 14 H 5.115900 2.137488 1.080544 0.000000 15 H 3.745171 2.139141 1.080877 1.801920 0.000000 16 C 4.651468 1.478027 2.448608 2.712869 3.457960 17 H 5.605592 2.193966 2.655985 2.463940 3.736427 18 C 2.705084 2.514426 3.770825 4.650381 4.216430 19 H 2.462605 3.478531 4.651151 5.598606 4.933315 16 17 18 19 16 C 0.000000 17 H 1.092427 0.000000 18 C 2.796793 3.886124 0.000000 19 H 3.866672 4.949064 1.090928 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 1.658853 -0.074381 -0.408251 2 8 0 0.919898 -0.856283 -1.351803 3 8 0 2.144594 1.265061 -0.457856 4 6 0 0.002949 -1.349402 1.534232 5 1 0 0.521804 -1.985124 2.248930 6 6 0 -0.779864 -2.008990 0.502706 7 1 0 -0.772221 -3.094088 0.489681 8 6 0 -1.470728 0.188298 -0.389118 9 6 0 -2.280426 0.850825 -1.227559 10 1 0 -2.435538 1.919750 -1.189335 11 1 0 -2.837758 0.369050 -2.017750 12 6 0 -0.690697 0.855893 0.684739 13 6 0 -0.803060 2.162688 0.970811 14 1 0 -0.231359 2.654246 1.744829 15 1 0 -1.461878 2.836262 0.441138 16 6 0 0.192345 -0.013243 1.490595 17 1 0 0.857848 0.490536 2.195372 18 6 0 -1.333445 -1.275291 -0.484563 19 1 0 -1.720922 -1.735432 -1.394648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2878170 1.0456934 0.8949680 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 346.0033574438 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998606 -0.010753 -0.024577 0.045448 Ang= -6.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166031342445E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007925572 0.003650870 -0.015968380 2 8 0.004540415 0.004361248 0.000571013 3 8 0.000684691 -0.004742554 0.001398313 4 6 0.001316965 -0.010816056 0.000031368 5 1 0.000256449 -0.000024639 0.001366105 6 6 0.005485998 0.000631706 0.003786127 7 1 -0.000840106 -0.001659024 0.000031882 8 6 0.000288815 0.001392926 0.000829505 9 6 -0.001208440 0.000835242 -0.001667985 10 1 -0.000034480 -0.000013037 -0.000326590 11 1 -0.000436750 -0.000086991 0.000063067 12 6 -0.002248908 0.001812435 0.000709384 13 6 0.000363841 0.000289776 -0.000702033 14 1 -0.000174758 -0.000068552 0.000276944 15 1 0.000091725 -0.000000793 0.000001647 16 6 -0.007982569 0.008283197 0.009791133 17 1 -0.000605664 0.000936374 0.001110522 18 6 -0.005459625 -0.003274213 -0.002646715 19 1 -0.001963170 -0.001507912 0.001344694 ------------------------------------------------------------------- Cartesian Forces: Max 0.015968380 RMS 0.003903973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014178201 RMS 0.002129974 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.21D-03 DEPred=-2.47D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.4000D+00 1.2470D+00 Trust test= 8.96D-01 RLast= 4.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00862 0.01119 0.01361 0.01593 0.01836 Eigenvalues --- 0.02010 0.02259 0.02611 0.02947 0.02949 Eigenvalues --- 0.02975 0.03108 0.03624 0.04234 0.04634 Eigenvalues --- 0.08397 0.11227 0.11736 0.14002 0.15560 Eigenvalues --- 0.15821 0.15995 0.16000 0.16001 0.16026 Eigenvalues --- 0.16066 0.17744 0.19309 0.22543 0.24946 Eigenvalues --- 0.24973 0.29865 0.31584 0.32791 0.33355 Eigenvalues --- 0.33561 0.35583 0.35595 0.35770 0.35895 Eigenvalues --- 0.35919 0.36009 0.36216 0.38773 0.53474 Eigenvalues --- 0.57348 0.60976 0.66037 0.916651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.21694194D-04 EMin= 8.61907525D-03 Quartic linear search produced a step of -0.05387. Iteration 1 RMS(Cart)= 0.01584542 RMS(Int)= 0.00018039 Iteration 2 RMS(Cart)= 0.00019313 RMS(Int)= 0.00004032 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004032 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70417 -0.00216 -0.00037 -0.00390 -0.00426 2.69991 R2 2.69411 -0.00488 0.00075 -0.00775 -0.00700 2.68711 R3 4.53534 0.01418 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00635 0.00000 0.00000 0.00000 4.63088 R5 2.05637 0.00112 0.00032 0.00144 0.00175 2.05813 R6 2.74622 -0.00130 0.00031 -0.00270 -0.00235 2.74387 R7 2.55155 0.01031 0.00220 0.01361 0.01583 2.56737 R8 2.05074 0.00133 0.00040 0.00212 0.00252 2.05326 R9 2.54901 0.00531 0.00124 0.00359 0.00485 2.55385 R10 2.53360 0.00262 0.00035 0.00358 0.00392 2.53752 R11 2.80756 0.00176 0.00052 0.00103 0.00150 2.80906 R12 2.78377 0.00383 0.00083 0.00523 0.00602 2.78979 R13 2.04241 0.00004 0.00009 -0.00012 -0.00003 2.04238 R14 2.04154 0.00020 0.00005 0.00044 0.00049 2.04203 R15 2.53687 0.00008 -0.00033 0.00178 0.00146 2.53832 R16 2.79307 0.00224 -0.00018 0.00507 0.00487 2.79794 R17 2.04193 0.00004 -0.00009 0.00046 0.00037 2.04230 R18 2.04256 -0.00007 -0.00011 0.00019 0.00009 2.04265 R19 2.06439 0.00093 0.00006 0.00122 0.00128 2.06567 R20 2.06156 0.00053 -0.00014 0.00107 0.00092 2.06248 A1 2.30012 0.00096 -0.00441 0.02374 0.01940 2.31952 A2 1.79268 -0.00262 0.00117 -0.00984 -0.00874 1.78393 A3 1.78420 0.00114 0.00035 0.00254 0.00289 1.78709 A4 1.91231 0.00312 -0.00120 0.01466 0.01340 1.92572 A5 2.04640 0.00064 0.00103 0.00254 0.00351 2.04991 A6 2.13231 -0.00004 -0.00053 0.00031 -0.00027 2.13203 A7 2.09644 -0.00055 -0.00037 -0.00079 -0.00118 2.09525 A8 2.04717 0.00105 0.00143 0.00424 0.00558 2.05274 A9 2.08716 -0.00008 -0.00076 0.00186 0.00105 2.08821 A10 2.13884 -0.00087 -0.00040 -0.00315 -0.00364 2.13520 A11 2.14962 -0.00042 0.00006 -0.00116 -0.00112 2.14850 A12 2.10218 -0.00015 0.00009 0.00034 0.00041 2.10259 A13 2.03124 0.00057 -0.00025 0.00109 0.00085 2.03209 A14 2.15710 0.00021 -0.00017 0.00170 0.00153 2.15863 A15 2.15149 0.00009 0.00015 0.00030 0.00044 2.15192 A16 1.97456 -0.00030 0.00002 -0.00194 -0.00193 1.97263 A17 2.15016 0.00012 0.00010 0.00005 0.00011 2.15027 A18 2.03033 -0.00031 -0.00033 0.00017 -0.00015 2.03018 A19 2.10162 0.00020 0.00021 0.00033 0.00050 2.10211 A20 2.15459 -0.00002 0.00000 -0.00014 -0.00014 2.15445 A21 2.15701 0.00002 -0.00006 0.00056 0.00050 2.15751 A22 1.97145 0.00000 0.00006 -0.00034 -0.00029 1.97117 A23 1.65698 -0.00067 0.00162 -0.00999 -0.00841 1.64856 A24 1.51945 0.00018 0.00269 -0.00481 -0.00213 1.51732 A25 1.72130 0.00071 0.00145 0.00540 0.00689 1.72818 A26 2.11266 0.00008 -0.00108 0.00473 0.00379 2.11645 A27 2.11877 0.00001 -0.00068 0.00198 0.00142 2.12019 A28 2.03145 -0.00013 0.00018 -0.00461 -0.00435 2.02710 A29 1.54545 0.00018 0.00186 -0.00913 -0.00728 1.53817 A30 1.50950 -0.00050 0.00232 -0.01508 -0.01272 1.49678 A31 1.67447 0.00113 -0.00105 0.02695 0.02593 1.70040 A32 2.13086 0.00045 -0.00027 0.00471 0.00450 2.13537 A33 2.12578 -0.00087 -0.00053 -0.00502 -0.00552 2.12026 A34 2.02641 0.00041 0.00063 0.00028 0.00093 2.02734 D1 -1.95460 -0.00007 0.00147 -0.02836 -0.02692 -1.98152 D2 0.13149 -0.00059 0.00005 -0.01763 -0.01764 0.11385 D3 0.89122 0.00034 -0.00056 0.01904 0.01843 0.90964 D4 -1.21930 0.00024 0.00020 0.01455 0.01466 -1.20464 D5 3.03480 0.00034 -0.00052 0.01981 0.01925 3.05405 D6 -2.97635 0.00062 -0.00487 0.04278 0.03789 -2.93846 D7 1.19632 0.00052 -0.00411 0.03829 0.03412 1.23044 D8 -0.83277 0.00062 -0.00483 0.04355 0.03872 -0.79405 D9 -1.14527 -0.00079 -0.00027 0.01250 0.01227 -1.13300 D10 0.98882 -0.00032 -0.00071 0.01908 0.01850 1.00732 D11 3.01169 0.00003 0.00012 0.01759 0.01771 3.02941 D12 -0.03385 0.00015 -0.00025 0.00190 0.00167 -0.03217 D13 -3.02770 -0.00052 -0.00248 -0.01941 -0.02191 -3.04962 D14 2.97476 0.00057 0.00088 0.01889 0.01981 2.99458 D15 -0.01909 -0.00011 -0.00135 -0.00242 -0.00377 -0.02287 D16 1.77083 0.00050 0.00363 0.00701 0.01067 1.78150 D17 -2.94968 0.00032 0.00760 -0.00424 0.00338 -2.94630 D18 -0.03105 0.00009 0.00102 0.00657 0.00756 -0.02348 D19 -1.23105 0.00001 0.00234 -0.01101 -0.00864 -1.23969 D20 0.33162 -0.00017 0.00631 -0.02226 -0.01593 0.31569 D21 -3.03293 -0.00041 -0.00027 -0.01145 -0.01175 -3.04467 D22 1.20715 -0.00004 0.00044 -0.00147 -0.00107 1.20608 D23 -0.27530 0.00048 -0.00347 0.02252 0.01905 -0.25625 D24 2.88423 0.00137 0.00032 0.02438 0.02467 2.90890 D25 -1.77863 -0.00093 -0.00202 -0.02462 -0.02664 -1.80527 D26 3.02210 -0.00041 -0.00593 -0.00063 -0.00652 3.01558 D27 -0.10155 0.00048 -0.00215 0.00123 -0.00090 -0.10245 D28 -0.00483 0.00021 0.00011 0.00099 0.00109 -0.00374 D29 3.12619 0.00034 -0.00071 0.00826 0.00754 3.13372 D30 3.11789 0.00014 -0.00276 0.01903 0.01628 3.13418 D31 -0.03428 0.00027 -0.00358 0.02630 0.02273 -0.01155 D32 0.08751 -0.00009 -0.00058 -0.00202 -0.00262 0.08489 D33 -3.10393 -0.00001 -0.00106 0.01055 0.00948 -3.09446 D34 -3.03592 -0.00002 0.00216 -0.01937 -0.01724 -3.05317 D35 0.05582 0.00007 0.00169 -0.00680 -0.00514 0.05068 D36 1.90291 0.00005 0.00225 -0.01284 -0.01055 1.89236 D37 -2.87798 -0.00010 0.00591 -0.03369 -0.02783 -2.90582 D38 0.24663 -0.00096 0.00228 -0.03551 -0.03324 0.21339 D39 -1.25631 -0.00003 -0.00041 0.00399 0.00364 -1.25267 D40 0.24597 -0.00018 0.00325 -0.01687 -0.01364 0.23234 D41 -2.91260 -0.00104 -0.00039 -0.01868 -0.01904 -2.93164 D42 -3.13160 -0.00024 -0.00051 -0.00202 -0.00252 -3.13412 D43 -0.00833 -0.00001 0.00008 0.00372 0.00381 -0.00452 D44 0.06181 -0.00032 0.00000 -0.01507 -0.01509 0.04672 D45 -3.09812 -0.00009 0.00059 -0.00934 -0.00875 -3.10687 D46 1.29965 -0.00036 -0.00287 0.01181 0.00890 1.30855 D47 -0.34086 0.00032 -0.00631 0.02641 0.02006 -0.32080 D48 3.01303 0.00053 0.00011 0.01537 0.01545 3.02847 D49 -1.89031 -0.00027 -0.00334 0.02400 0.02063 -1.86968 D50 2.75236 0.00040 -0.00677 0.03859 0.03180 2.78416 D51 -0.17694 0.00061 -0.00035 0.02756 0.02718 -0.14976 Item Value Threshold Converged? Maximum Force 0.010276 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.057942 0.001800 NO RMS Displacement 0.015792 0.001200 NO Predicted change in Energy=-3.765016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.419150 0.334754 -0.409459 2 8 0 0.865274 -0.762601 -1.137682 3 8 0 1.541254 1.722492 -0.694483 4 6 0 0.309816 -0.980067 1.860571 5 1 0 1.022182 -1.309598 2.615629 6 6 0 -0.307456 -2.000357 1.032155 7 1 0 -0.001774 -3.030859 1.190861 8 6 0 -1.656575 -0.267344 -0.115610 9 6 0 -2.657288 -0.008538 -0.972755 10 1 0 -3.096730 0.970226 -1.103124 11 1 0 -3.104141 -0.760373 -1.607386 12 6 0 -1.038498 0.772386 0.748449 13 6 0 -1.488920 2.036064 0.815421 14 1 0 -1.038489 2.796725 1.437117 15 1 0 -2.331930 2.401848 0.246271 16 6 0 0.096141 0.334660 1.592951 17 1 0 0.618466 1.121435 2.143442 18 6 0 -1.115194 -1.634829 0.012184 19 1 0 -1.421714 -2.347361 -0.755627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428733 0.000000 3 O 1.421958 2.613248 0.000000 4 C 2.848229 3.057016 3.917724 0.000000 5 H 3.465924 3.796204 4.518832 1.089113 0.000000 6 C 3.242246 2.759625 4.500957 1.451995 2.180016 7 H 3.988408 3.364354 5.341330 2.179758 2.457882 8 C 3.147848 2.765797 3.810597 2.877492 3.965059 9 C 4.129467 3.606141 4.549907 4.216078 5.301674 10 H 4.612827 4.324507 4.716332 4.918505 5.999346 11 H 4.805673 3.997109 5.345812 4.871355 5.929759 12 C 2.751782 3.088369 3.104814 2.475047 3.473819 13 C 3.584920 4.146006 3.400013 3.663992 4.554101 14 H 3.938418 4.787767 3.514650 4.032542 4.743116 15 H 4.332835 4.706504 4.043277 4.584990 5.535228 16 C 2.400000 3.041695 3.040853 1.358596 2.146394 17 H 2.788774 3.791607 3.044113 2.142800 2.509157 18 C 3.237273 2.450556 4.339090 2.424026 3.384091 19 H 3.922255 2.808513 5.034543 3.422307 4.291264 6 7 8 9 10 6 C 0.000000 7 H 1.086537 0.000000 8 C 2.478068 3.475953 0.000000 9 C 3.675420 4.568086 1.342798 0.000000 10 H 4.600416 5.554260 2.140283 1.080780 0.000000 11 H 4.040567 4.754994 2.136334 1.080597 1.802584 12 C 2.881495 3.966761 1.486490 2.488547 2.775569 13 C 4.211356 5.293983 2.490103 2.956866 2.720640 14 H 4.869332 5.924200 3.490202 4.037015 3.745034 15 H 4.908718 5.986332 2.776985 2.720633 2.110765 16 C 2.435094 3.390867 2.520635 3.779154 4.226960 17 H 3.440621 4.305073 3.493971 4.660267 4.936167 18 C 1.351441 2.139598 1.476293 2.448057 3.457848 19 H 2.134982 2.504439 2.188893 2.654031 3.732669 11 12 13 14 15 11 H 0.000000 12 C 3.488006 0.000000 13 C 4.037201 1.343223 0.000000 14 H 5.117506 2.138274 1.080740 0.000000 15 H 3.745931 2.140162 1.080923 1.801951 0.000000 16 C 4.656507 1.480606 2.451886 2.715407 3.461552 17 H 5.609609 2.193940 2.653537 2.459876 3.734106 18 C 2.709906 2.518462 3.776283 4.655641 4.222559 19 H 2.464667 3.484526 4.656944 5.605052 4.938348 16 17 18 19 16 C 0.000000 17 H 1.093105 0.000000 18 C 2.800901 3.891636 0.000000 19 H 3.874654 4.959787 1.091417 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 1.648830 -0.100767 -0.429082 2 8 0 0.867465 -0.842843 -1.367202 3 8 0 2.196052 1.211531 -0.448795 4 6 0 0.002293 -1.371602 1.516761 5 1 0 0.515664 -2.021234 2.224288 6 6 0 -0.807824 -2.005631 0.492062 7 1 0 -0.831983 -3.091666 0.469521 8 6 0 -1.482104 0.219042 -0.366422 9 6 0 -2.281369 0.906579 -1.198031 10 1 0 -2.402246 1.979980 -1.162192 11 1 0 -2.868509 0.440922 -1.976568 12 6 0 -0.668792 0.865209 0.696896 13 6 0 -0.734924 2.176886 0.978636 14 1 0 -0.140626 2.651869 1.746230 15 1 0 -1.379021 2.869603 0.455495 16 6 0 0.206918 -0.028809 1.488133 17 1 0 0.883771 0.460581 2.193291 18 6 0 -1.377389 -1.249700 -0.472591 19 1 0 -1.807323 -1.699141 -1.369447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903894 1.0434882 0.8914331 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 345.8213910413 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.004156 -0.005681 0.011010 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114911469910E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008478494 0.001961740 -0.014068454 2 8 0.004231241 0.003655354 -0.000617296 3 8 0.000450419 -0.002346232 0.000501406 4 6 -0.000923894 -0.001356295 -0.001282095 5 1 0.000019310 0.000552703 0.000384946 6 6 0.002709018 0.001641297 0.002446712 7 1 -0.000412604 -0.000668004 -0.000240781 8 6 0.000395374 0.000331246 -0.000656616 9 6 0.000246999 -0.000161781 0.000433254 10 1 0.000084593 -0.000104433 -0.000023859 11 1 0.000042700 0.000032365 0.000014828 12 6 -0.000649698 0.000754987 0.001069868 13 6 0.000395585 -0.000861783 -0.000155612 14 1 -0.000058776 -0.000115346 0.000046904 15 1 0.000149156 -0.000107139 0.000037082 16 6 -0.007748752 -0.000112672 0.010498579 17 1 -0.000651775 -0.000106560 0.000887323 18 6 -0.005095362 -0.002194409 -0.000536988 19 1 -0.001662029 -0.000795037 0.001260798 ------------------------------------------------------------------- Cartesian Forces: Max 0.014068454 RMS 0.003090456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013971997 RMS 0.001623120 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -5.11D-04 DEPred=-3.77D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4000D+00 4.1795D-01 Trust test= 1.36D+00 RLast= 1.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.01107 0.01313 0.01604 0.01842 Eigenvalues --- 0.02009 0.02145 0.02550 0.02945 0.02947 Eigenvalues --- 0.02979 0.03094 0.03506 0.03736 0.04575 Eigenvalues --- 0.08374 0.11189 0.11381 0.13977 0.14876 Eigenvalues --- 0.15856 0.15998 0.16001 0.16010 0.16025 Eigenvalues --- 0.16103 0.17038 0.19399 0.22521 0.24959 Eigenvalues --- 0.24998 0.29950 0.31976 0.32795 0.33557 Eigenvalues --- 0.33933 0.35585 0.35758 0.35876 0.35919 Eigenvalues --- 0.36003 0.36108 0.36869 0.38772 0.52102 Eigenvalues --- 0.59455 0.60641 0.73569 0.899411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.90129900D-04 EMin= 6.61018594D-03 Quartic linear search produced a step of 0.64733. Iteration 1 RMS(Cart)= 0.02578355 RMS(Int)= 0.00057564 Iteration 2 RMS(Cart)= 0.00060011 RMS(Int)= 0.00013310 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013310 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69991 -0.00157 -0.00275 -0.00223 -0.00494 2.69497 R2 2.68711 -0.00235 -0.00453 -0.00524 -0.00976 2.67735 R3 4.53534 0.01397 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00634 0.00000 0.00000 0.00000 4.63088 R5 2.05813 0.00011 0.00113 -0.00025 0.00088 2.05901 R6 2.74387 -0.00134 -0.00152 -0.00422 -0.00556 2.73831 R7 2.56737 -0.00005 0.01025 -0.00895 0.00132 2.56869 R8 2.05326 0.00048 0.00163 0.00128 0.00291 2.05617 R9 2.55385 0.00193 0.00314 0.00553 0.00882 2.56267 R10 2.53752 -0.00059 0.00254 -0.00242 0.00012 2.53764 R11 2.80906 0.00032 0.00097 -0.00171 -0.00096 2.80810 R12 2.78979 0.00003 0.00390 -0.00344 0.00035 2.79014 R13 2.04238 -0.00013 -0.00002 -0.00073 -0.00075 2.04163 R14 2.04203 -0.00005 0.00032 -0.00032 0.00000 2.04203 R15 2.53832 -0.00119 0.00094 -0.00309 -0.00214 2.53618 R16 2.79794 -0.00049 0.00316 -0.00385 -0.00079 2.79715 R17 2.04230 -0.00008 0.00024 -0.00024 0.00000 2.04230 R18 2.04265 -0.00017 0.00006 -0.00062 -0.00056 2.04209 R19 2.06567 0.00006 0.00083 -0.00021 0.00061 2.06628 R20 2.06248 0.00010 0.00060 0.00054 0.00114 2.06362 A1 2.31952 0.00075 0.01256 0.01749 0.03040 2.34991 A2 1.78393 -0.00278 -0.00566 -0.01180 -0.01788 1.76605 A3 1.78709 0.00145 0.00187 0.00452 0.00644 1.79353 A4 1.92572 0.00215 0.00868 0.01482 0.02317 1.94889 A5 2.04991 0.00042 0.00227 0.00429 0.00659 2.05650 A6 2.13203 -0.00085 -0.00018 -0.00484 -0.00499 2.12704 A7 2.09525 0.00046 -0.00077 0.00085 -0.00015 2.09510 A8 2.05274 0.00065 0.00361 0.00328 0.00677 2.05952 A9 2.08821 0.00007 0.00068 0.00162 0.00211 2.09032 A10 2.13520 -0.00067 -0.00236 -0.00383 -0.00633 2.12887 A11 2.14850 0.00004 -0.00072 0.00074 0.00002 2.14852 A12 2.10259 -0.00024 0.00027 -0.00086 -0.00059 2.10200 A13 2.03209 0.00020 0.00055 0.00010 0.00058 2.03266 A14 2.15863 0.00001 0.00099 0.00029 0.00127 2.15990 A15 2.15192 -0.00002 0.00028 -0.00042 -0.00014 2.15179 A16 1.97263 0.00000 -0.00125 0.00012 -0.00113 1.97149 A17 2.15027 0.00003 0.00007 -0.00020 -0.00012 2.15016 A18 2.03018 0.00006 -0.00009 0.00171 0.00154 2.03172 A19 2.10211 -0.00009 0.00032 -0.00155 -0.00122 2.10089 A20 2.15445 -0.00003 -0.00009 -0.00033 -0.00043 2.15402 A21 2.15751 -0.00005 0.00032 -0.00045 -0.00014 2.15738 A22 1.97117 0.00008 -0.00018 0.00080 0.00061 1.97178 A23 1.64856 -0.00008 -0.00545 -0.00602 -0.01161 1.63696 A24 1.51732 0.00020 -0.00138 0.00222 0.00089 1.51821 A25 1.72818 0.00034 0.00446 0.01172 0.01631 1.74450 A26 2.11645 -0.00003 0.00245 0.00346 0.00584 2.12229 A27 2.12019 -0.00025 0.00092 -0.00289 -0.00179 2.11840 A28 2.02710 0.00018 -0.00282 -0.00207 -0.00502 2.02209 A29 1.53817 0.00009 -0.00471 -0.00581 -0.01055 1.52762 A30 1.49678 0.00003 -0.00823 -0.01520 -0.02332 1.47347 A31 1.70040 0.00053 0.01679 0.03390 0.05076 1.75116 A32 2.13537 -0.00070 0.00291 -0.00063 0.00211 2.13747 A33 2.12026 0.00020 -0.00357 0.00004 -0.00351 2.11675 A34 2.02734 0.00048 0.00060 0.00031 0.00093 2.02827 D1 -1.98152 0.00013 -0.01743 -0.03270 -0.05023 -2.03176 D2 0.11385 -0.00033 -0.01142 -0.02594 -0.03757 0.07628 D3 0.90964 0.00027 0.01193 0.02764 0.03928 0.94892 D4 -1.20464 0.00028 0.00949 0.02395 0.03316 -1.17148 D5 3.05405 0.00006 0.01246 0.02551 0.03774 3.09179 D6 -2.93846 0.00037 0.02453 0.04400 0.06838 -2.87009 D7 1.23044 0.00038 0.02209 0.04031 0.06226 1.29270 D8 -0.79405 0.00016 0.02506 0.04186 0.06684 -0.72721 D9 -1.13300 0.00043 0.00794 0.02549 0.03361 -1.09939 D10 1.00732 -0.00029 0.01197 0.02680 0.03941 1.04673 D11 3.02941 0.00019 0.01147 0.02481 0.03627 3.06567 D12 -0.03217 0.00015 0.00108 0.00215 0.00332 -0.02885 D13 -3.04962 -0.00029 -0.01418 -0.00701 -0.02127 -3.07089 D14 2.99458 0.00043 0.01283 0.00476 0.01774 3.01232 D15 -0.02287 -0.00001 -0.00244 -0.00440 -0.00685 -0.02972 D16 1.78150 0.00013 0.00690 -0.00711 -0.00012 1.78138 D17 -2.94630 0.00032 0.00219 -0.00792 -0.00580 -2.95210 D18 -0.02348 -0.00016 0.00490 -0.01655 -0.01168 -0.03516 D19 -1.23969 -0.00025 -0.00560 -0.01049 -0.01594 -1.25563 D20 0.31569 -0.00006 -0.01031 -0.01130 -0.02161 0.29408 D21 -3.04467 -0.00054 -0.00760 -0.01992 -0.02749 -3.07216 D22 1.20608 0.00043 -0.00069 -0.00261 -0.00337 1.20271 D23 -0.25625 0.00026 0.01233 0.01910 0.03143 -0.22482 D24 2.90890 0.00112 0.01597 0.03361 0.04951 2.95841 D25 -1.80527 -0.00014 -0.01725 -0.01277 -0.02997 -1.83524 D26 3.01558 -0.00030 -0.00422 0.00894 0.00484 3.02042 D27 -0.10245 0.00056 -0.00058 0.02345 0.02291 -0.07954 D28 -0.00374 0.00025 0.00071 0.00726 0.00794 0.00420 D29 3.13372 0.00018 0.00488 0.00363 0.00848 -3.14098 D30 3.13418 -0.00016 0.01054 0.00278 0.01335 -3.13566 D31 -0.01155 -0.00022 0.01471 -0.00085 0.01389 0.00235 D32 0.08489 -0.00019 -0.00170 -0.00246 -0.00415 0.08074 D33 -3.09446 -0.00034 0.00613 -0.00369 0.00251 -3.09194 D34 -3.05317 0.00020 -0.01116 0.00185 -0.00936 -3.06253 D35 0.05068 0.00005 -0.00333 0.00062 -0.00270 0.04798 D36 1.89236 -0.00015 -0.00683 0.00355 -0.00310 1.88926 D37 -2.90582 0.00007 -0.01802 -0.01305 -0.03109 -2.93691 D38 0.21339 -0.00075 -0.02151 -0.02684 -0.04836 0.16503 D39 -1.25267 -0.00053 0.00236 -0.00064 0.00196 -1.25071 D40 0.23234 -0.00031 -0.00883 -0.01723 -0.02603 0.20631 D41 -2.93164 -0.00113 -0.01233 -0.03102 -0.04330 -2.97494 D42 -3.13412 -0.00016 -0.00163 -0.00355 -0.00515 -3.13927 D43 -0.00452 -0.00011 0.00247 -0.00218 0.00031 -0.00421 D44 0.04672 -0.00001 -0.00977 -0.00233 -0.01213 0.03459 D45 -3.10687 0.00004 -0.00567 -0.00097 -0.00666 -3.11354 D46 1.30855 0.00008 0.00576 0.00644 0.01201 1.32056 D47 -0.32080 0.00006 0.01299 0.01221 0.02519 -0.29560 D48 3.02847 0.00056 0.01000 0.02055 0.03047 3.05895 D49 -1.86968 -0.00006 0.01335 0.00528 0.01849 -1.85119 D50 2.78416 -0.00008 0.02058 0.01104 0.03168 2.81584 D51 -0.14976 0.00042 0.01759 0.01938 0.03696 -0.11280 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.137413 0.001800 NO RMS Displacement 0.025675 0.001200 NO Predicted change in Energy=-2.837584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.421085 0.346485 -0.405375 2 8 0 0.829723 -0.723781 -1.139287 3 8 0 1.613969 1.729731 -0.643543 4 6 0 0.324613 -0.981392 1.847073 5 1 0 1.042842 -1.301673 2.601228 6 6 0 -0.290058 -2.001652 1.021848 7 1 0 0.014530 -3.034883 1.175381 8 6 0 -1.665456 -0.272885 -0.113236 9 6 0 -2.664144 -0.014139 -0.972857 10 1 0 -3.094880 0.966415 -1.115017 11 1 0 -3.118839 -0.768963 -1.598300 12 6 0 -1.043673 0.768302 0.745514 13 6 0 -1.485192 2.034449 0.801525 14 1 0 -1.034473 2.794999 1.423145 15 1 0 -2.323355 2.401620 0.226703 16 6 0 0.090084 0.332935 1.591686 17 1 0 0.592219 1.121497 2.158803 18 6 0 -1.126400 -1.641256 0.017022 19 1 0 -1.469025 -2.367143 -0.723388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426116 0.000000 3 O 1.416791 2.623076 0.000000 4 C 2.835318 3.039711 3.900742 0.000000 5 H 3.449515 3.790889 4.477068 1.089580 0.000000 6 C 3.237086 2.749067 4.508000 1.449051 2.181980 7 H 3.988839 3.370968 5.344927 2.182693 2.468701 8 C 3.161598 2.735325 3.878960 2.881869 3.970088 9 C 4.140191 3.569088 4.631607 4.221404 5.307879 10 H 4.613225 4.273155 4.793558 4.925532 6.006284 11 H 4.824749 3.975408 5.436406 4.875765 5.936279 12 C 2.752727 3.047688 3.149109 2.479328 3.475920 13 C 3.571032 4.090649 3.433056 3.669313 4.556270 14 H 3.920264 4.735303 3.524236 4.035834 4.741924 15 H 4.317862 4.644993 4.087944 4.591525 5.539318 16 C 2.400000 3.020253 3.044588 1.359294 2.144497 17 H 2.804045 3.786669 3.044186 2.142645 2.504107 18 C 3.258714 2.450556 4.394260 2.426922 3.391025 19 H 3.977141 2.856196 5.127924 3.427056 4.300904 6 7 8 9 10 6 C 0.000000 7 H 1.088078 0.000000 8 C 2.483701 3.480161 0.000000 9 C 3.683116 4.573305 1.342861 0.000000 10 H 4.608974 5.561002 2.140720 1.080384 0.000000 11 H 4.048049 4.758750 2.136312 1.080595 1.801576 12 C 2.883912 3.970995 1.485980 2.488160 2.776378 13 C 4.215092 5.299723 2.488589 2.955515 2.721199 14 H 4.870632 5.928687 3.488627 4.035828 3.745833 15 H 4.914811 5.993436 2.775134 2.718635 2.110752 16 C 2.433007 3.394292 2.521051 3.779301 4.227474 17 H 3.438770 4.310028 3.493360 4.658419 4.933219 18 C 1.356108 2.141428 1.476478 2.447861 3.457799 19 H 2.137614 2.500428 2.190157 2.650881 3.729529 11 12 13 14 15 11 H 0.000000 12 C 3.487544 0.000000 13 C 4.035726 1.342089 0.000000 14 H 5.116204 2.137000 1.080739 0.000000 15 H 3.743799 2.138803 1.080626 1.802065 0.000000 16 C 4.656971 1.480188 2.449694 2.711972 3.459382 17 H 5.609066 2.190497 2.644111 2.447025 3.724554 18 C 2.709238 2.518634 3.775577 4.654675 4.221554 19 H 2.457953 3.488498 4.658286 5.607508 4.936968 16 17 18 19 16 C 0.000000 17 H 1.093431 0.000000 18 C 2.803005 3.895342 0.000000 19 H 3.883402 4.972561 1.092021 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 1.639646 -0.126555 -0.455781 2 8 0 0.800039 -0.811844 -1.382736 3 8 0 2.275441 1.139411 -0.435996 4 6 0 0.011365 -1.381028 1.497171 5 1 0 0.532179 -2.035902 2.195080 6 6 0 -0.827546 -1.997132 0.489008 7 1 0 -0.876082 -3.083717 0.459174 8 6 0 -1.497922 0.245437 -0.341805 9 6 0 -2.295328 0.950977 -1.160115 10 1 0 -2.383587 2.027360 -1.131128 11 1 0 -2.914779 0.497601 -1.920652 12 6 0 -0.648281 0.873218 0.703250 13 6 0 -0.672181 2.186553 0.978533 14 1 0 -0.054397 2.647180 1.736268 15 1 0 -1.305523 2.894312 0.463064 16 6 0 0.222416 -0.038340 1.479077 17 1 0 0.901849 0.440762 2.189304 18 6 0 -1.428213 -1.225385 -0.450479 19 1 0 -1.923685 -1.669054 -1.316605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3032533 1.0356774 0.8860349 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 345.7674091822 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.002998 -0.007132 0.010676 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.812186730570E-03 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008900095 -0.000807065 -0.012220126 2 8 0.004363891 0.003258817 -0.002123308 3 8 0.000208034 0.000816784 -0.000524499 4 6 -0.000749415 0.000358752 -0.000538331 5 1 -0.000079725 0.000190703 0.000035099 6 6 -0.002021677 0.000987276 -0.001633065 7 1 -0.000195965 0.000373596 -0.000323714 8 6 0.000742936 -0.000573551 -0.000808539 9 6 -0.000006053 -0.000328373 0.000449203 10 1 -0.000060140 0.000011371 0.000171199 11 1 0.000227068 0.000059607 -0.000163332 12 6 0.000238717 -0.000591509 0.000706529 13 6 -0.000387211 0.000504562 0.000228494 14 1 0.000031596 0.000100556 -0.000106600 15 1 -0.000023136 0.000055707 -0.000000121 16 6 -0.007798663 -0.000512156 0.011367148 17 1 -0.000011126 -0.000255827 0.000473222 18 6 -0.002844013 -0.003595203 0.003999650 19 1 -0.000535211 -0.000054048 0.001011091 ------------------------------------------------------------------- Cartesian Forces: Max 0.012220126 RMS 0.002978406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013984984 RMS 0.001614549 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.37D-04 DEPred=-2.84D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.4000D+00 6.6727D-01 Trust test= 1.19D+00 RLast= 2.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00575 0.01090 0.01317 0.01611 0.01820 Eigenvalues --- 0.02012 0.02079 0.02598 0.02942 0.02947 Eigenvalues --- 0.02979 0.03078 0.03267 0.03642 0.04493 Eigenvalues --- 0.08303 0.10917 0.11298 0.14164 0.14470 Eigenvalues --- 0.15911 0.16000 0.16005 0.16012 0.16027 Eigenvalues --- 0.16169 0.16774 0.19520 0.22506 0.24961 Eigenvalues --- 0.25005 0.29912 0.31989 0.32799 0.33550 Eigenvalues --- 0.34696 0.35587 0.35757 0.35876 0.35918 Eigenvalues --- 0.36010 0.36217 0.37799 0.38708 0.52896 Eigenvalues --- 0.59605 0.61285 0.79779 0.923901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.83876453D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23581 -0.23581 Iteration 1 RMS(Cart)= 0.01073379 RMS(Int)= 0.00011194 Iteration 2 RMS(Cart)= 0.00010683 RMS(Int)= 0.00005632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005632 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69497 -0.00083 -0.00117 -0.00059 -0.00172 2.69324 R2 2.67735 0.00091 -0.00230 0.00032 -0.00198 2.67537 R3 4.53534 0.01398 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00685 0.00000 0.00000 0.00000 4.63088 R5 2.05901 -0.00008 0.00021 0.00028 0.00049 2.05950 R6 2.73831 0.00010 -0.00131 -0.00092 -0.00216 2.73615 R7 2.56869 -0.00079 0.00031 0.00328 0.00361 2.57231 R8 2.05617 -0.00046 0.00069 -0.00100 -0.00031 2.05586 R9 2.56267 -0.00307 0.00208 -0.00836 -0.00622 2.55645 R10 2.53764 -0.00046 0.00003 0.00003 0.00006 2.53770 R11 2.80810 0.00050 -0.00023 0.00200 0.00167 2.80977 R12 2.79014 -0.00055 0.00008 -0.00058 -0.00055 2.78959 R13 2.04163 0.00001 -0.00018 0.00009 -0.00008 2.04155 R14 2.04203 -0.00004 0.00000 -0.00001 -0.00002 2.04201 R15 2.53618 0.00075 -0.00051 0.00173 0.00123 2.53741 R16 2.79715 -0.00045 -0.00019 0.00026 0.00003 2.79718 R17 2.04230 0.00002 0.00000 0.00012 0.00012 2.04242 R18 2.04209 0.00004 -0.00013 0.00015 0.00002 2.04210 R19 2.06628 0.00006 0.00015 0.00078 0.00092 2.06721 R20 2.06362 -0.00048 0.00027 -0.00136 -0.00109 2.06253 A1 2.34991 0.00045 0.00717 0.00060 0.00791 2.35782 A2 1.76605 -0.00245 -0.00422 -0.00593 -0.01030 1.75576 A3 1.79353 0.00129 0.00152 0.00321 0.00477 1.79830 A4 1.94889 0.00150 0.00546 0.00722 0.01254 1.96142 A5 2.05650 0.00000 0.00155 0.00054 0.00211 2.05861 A6 2.12704 -0.00035 -0.00118 -0.00131 -0.00247 2.12457 A7 2.09510 0.00036 -0.00004 0.00100 0.00089 2.09599 A8 2.05952 0.00002 0.00160 0.00146 0.00305 2.06256 A9 2.09032 0.00054 0.00050 0.00130 0.00175 2.09206 A10 2.12887 -0.00054 -0.00149 -0.00286 -0.00437 2.12451 A11 2.14852 -0.00009 0.00000 -0.00029 -0.00029 2.14824 A12 2.10200 -0.00030 -0.00014 -0.00089 -0.00104 2.10096 A13 2.03266 0.00040 0.00014 0.00119 0.00132 2.03398 A14 2.15990 -0.00009 0.00030 -0.00038 -0.00008 2.15982 A15 2.15179 0.00001 -0.00003 0.00016 0.00013 2.15192 A16 1.97149 0.00008 -0.00027 0.00020 -0.00006 1.97143 A17 2.15016 0.00008 -0.00003 0.00028 0.00025 2.15040 A18 2.03172 -0.00034 0.00036 -0.00138 -0.00102 2.03070 A19 2.10089 0.00026 -0.00029 0.00108 0.00079 2.10167 A20 2.15402 0.00008 -0.00010 0.00055 0.00044 2.15446 A21 2.15738 0.00001 -0.00003 0.00012 0.00009 2.15747 A22 1.97178 -0.00009 0.00014 -0.00069 -0.00054 1.97123 A23 1.63696 -0.00016 -0.00274 -0.00071 -0.00351 1.63344 A24 1.51821 0.00029 0.00021 0.00425 0.00446 1.52267 A25 1.74450 0.00008 0.00385 0.00431 0.00821 1.75271 A26 2.12229 -0.00064 0.00138 -0.00263 -0.00125 2.12104 A27 2.11840 0.00016 -0.00042 -0.00143 -0.00180 2.11660 A28 2.02209 0.00043 -0.00118 0.00239 0.00111 2.02320 A29 1.52762 0.00061 -0.00249 0.00178 -0.00075 1.52686 A30 1.47347 0.00013 -0.00550 -0.00588 -0.01134 1.46213 A31 1.75116 -0.00022 0.01197 0.01426 0.02628 1.77745 A32 2.13747 -0.00035 0.00050 0.00033 0.00077 2.13824 A33 2.11675 0.00012 -0.00083 -0.00186 -0.00274 2.11401 A34 2.02827 0.00021 0.00022 0.00113 0.00132 2.02959 D1 -2.03176 0.00007 -0.01185 -0.00881 -0.02069 -2.05245 D2 0.07628 -0.00057 -0.00886 -0.01061 -0.01956 0.05672 D3 0.94892 -0.00030 0.00926 0.00690 0.01603 0.96494 D4 -1.17148 0.00033 0.00782 0.00932 0.01701 -1.15447 D5 3.09179 -0.00016 0.00890 0.00606 0.01485 3.10664 D6 -2.87009 -0.00048 0.01612 0.00592 0.02199 -2.84810 D7 1.29270 0.00014 0.01468 0.00835 0.02298 1.31567 D8 -0.72721 -0.00034 0.01576 0.00509 0.02081 -0.70640 D9 -1.09939 0.00054 0.00793 0.00990 0.01797 -1.08142 D10 1.04673 0.00008 0.00929 0.01066 0.02022 1.06695 D11 3.06567 0.00032 0.00855 0.01060 0.01912 3.08479 D12 -0.02885 0.00008 0.00078 -0.00274 -0.00194 -0.03079 D13 -3.07089 -0.00009 -0.00502 -0.00150 -0.00653 -3.07742 D14 3.01232 0.00021 0.00418 -0.00032 0.00389 3.01621 D15 -0.02972 0.00005 -0.00162 0.00091 -0.00070 -0.03042 D16 1.78138 -0.00001 -0.00003 -0.00130 -0.00129 1.78009 D17 -2.95210 0.00019 -0.00137 0.00312 0.00173 -2.95037 D18 -0.03516 -0.00004 -0.00275 -0.00565 -0.00841 -0.04357 D19 -1.25563 -0.00017 -0.00376 -0.00393 -0.00763 -1.26325 D20 0.29408 0.00003 -0.00510 0.00049 -0.00461 0.28947 D21 -3.07216 -0.00020 -0.00648 -0.00828 -0.01475 -3.08691 D22 1.20271 0.00052 -0.00080 -0.00540 -0.00622 1.19649 D23 -0.22482 -0.00009 0.00741 0.00050 0.00791 -0.21690 D24 2.95841 0.00064 0.01167 0.01227 0.02390 2.98231 D25 -1.83524 0.00031 -0.00707 -0.00438 -0.01144 -1.84668 D26 3.02042 -0.00029 0.00114 0.00152 0.00270 3.02312 D27 -0.07954 0.00043 0.00540 0.01329 0.01869 -0.06085 D28 0.00420 0.00006 0.00187 -0.00025 0.00160 0.00580 D29 -3.14098 -0.00004 0.00200 -0.00361 -0.00162 3.14058 D30 -3.13566 -0.00034 0.00315 -0.00739 -0.00423 -3.13989 D31 0.00235 -0.00044 0.00328 -0.01075 -0.00746 -0.00511 D32 0.08074 -0.00016 -0.00098 -0.00090 -0.00188 0.07886 D33 -3.09194 -0.00030 0.00059 -0.00192 -0.00130 -3.09325 D34 -3.06253 0.00022 -0.00221 0.00598 0.00374 -3.05878 D35 0.04798 0.00009 -0.00064 0.00496 0.00432 0.05230 D36 1.88926 -0.00049 -0.00073 0.00504 0.00440 1.89366 D37 -2.93691 0.00039 -0.00733 0.00329 -0.00406 -2.94096 D38 0.16503 -0.00030 -0.01140 -0.00799 -0.01941 0.14562 D39 -1.25071 -0.00087 0.00046 -0.00164 -0.00106 -1.25177 D40 0.20631 0.00001 -0.00614 -0.00339 -0.00952 0.19679 D41 -2.97494 -0.00068 -0.01021 -0.01467 -0.02487 -2.99981 D42 -3.13927 0.00003 -0.00121 0.00255 0.00135 -3.13792 D43 -0.00421 -0.00008 0.00007 -0.00052 -0.00043 -0.00465 D44 0.03459 0.00018 -0.00286 0.00365 0.00078 0.03537 D45 -3.11354 0.00008 -0.00157 0.00059 -0.00100 -3.11453 D46 1.32056 0.00005 0.00283 -0.00112 0.00161 1.32217 D47 -0.29560 0.00005 0.00594 -0.00296 0.00298 -0.29263 D48 3.05895 0.00029 0.00719 0.00578 0.01294 3.07189 D49 -1.85119 -0.00009 0.00436 -0.00213 0.00216 -1.84903 D50 2.81584 -0.00009 0.00747 -0.00396 0.00353 2.81937 D51 -0.11280 0.00016 0.00872 0.00478 0.01349 -0.09931 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.069498 0.001800 NO RMS Displacement 0.010712 0.001200 NO Predicted change in Energy=-6.917341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.429090 0.350492 -0.404096 2 8 0 0.817532 -0.706505 -1.138914 3 8 0 1.650746 1.730576 -0.628960 4 6 0 0.328435 -0.981782 1.839904 5 1 0 1.047023 -1.300521 2.594745 6 6 0 -0.288036 -2.000912 1.016632 7 1 0 0.014034 -3.035136 1.167263 8 6 0 -1.665211 -0.274741 -0.114592 9 6 0 -2.666223 -0.018361 -0.972266 10 1 0 -3.098638 0.961403 -1.114440 11 1 0 -3.119357 -0.773845 -1.598032 12 6 0 -1.044247 0.768792 0.743436 13 6 0 -1.487741 2.034963 0.798869 14 1 0 -1.037263 2.797250 1.418647 15 1 0 -2.326538 2.400733 0.224061 16 6 0 0.091051 0.334728 1.588240 17 1 0 0.585933 1.121399 2.165218 18 6 0 -1.128559 -1.643449 0.018710 19 1 0 -1.488460 -2.376416 -0.705499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425203 0.000000 3 O 1.415743 2.625579 0.000000 4 C 2.832301 3.031229 3.898805 0.000000 5 H 3.444542 3.787576 4.465905 1.089839 0.000000 6 C 3.239767 2.746661 4.515623 1.447909 2.182515 7 H 3.991745 3.374401 5.349510 2.183474 2.472581 8 C 3.170083 2.720233 3.909148 2.880032 3.968494 9 C 4.150959 3.554978 4.670425 4.219533 5.306195 10 H 4.623648 4.256630 4.835697 4.924321 6.005069 11 H 4.835079 3.964142 5.474040 4.873388 5.934264 12 C 2.758478 3.030836 3.173561 2.480122 3.476034 13 C 3.576656 4.072461 3.461423 3.671920 4.558032 14 H 3.923253 4.717805 3.543428 4.040256 4.745438 15 H 4.324675 4.625777 4.122565 4.593608 5.540789 16 C 2.400000 3.008208 3.049101 1.361206 2.144988 17 H 2.811865 3.783142 3.051615 2.143712 2.502558 18 C 3.270494 2.450556 4.419056 2.424332 3.389206 19 H 4.004868 2.879940 5.169899 3.424206 4.298585 6 7 8 9 10 6 C 0.000000 7 H 1.087913 0.000000 8 C 2.481117 3.476032 0.000000 9 C 3.679945 4.567526 1.342893 0.000000 10 H 4.606110 5.555827 2.140668 1.080340 0.000000 11 H 4.044568 4.751676 2.136408 1.080587 1.801493 12 C 2.884051 3.971077 1.486864 2.488784 2.776566 13 C 4.216040 5.300655 2.490107 2.956667 2.721813 14 H 4.872916 5.931706 3.490310 4.037034 3.746482 15 H 4.915093 5.993044 2.776725 2.720038 2.111728 16 C 2.434267 3.396930 2.521021 3.779343 4.227448 17 H 3.439752 4.312744 3.494908 4.660405 4.935363 18 C 1.352814 2.135764 1.476186 2.446907 3.456948 19 H 2.132546 2.489706 2.190308 2.649285 3.728396 11 12 13 14 15 11 H 0.000000 12 C 3.488306 0.000000 13 C 4.036918 1.342739 0.000000 14 H 5.117439 2.137896 1.080804 0.000000 15 H 3.745202 2.139451 1.080635 1.801802 0.000000 16 C 4.657036 1.480206 2.450815 2.714014 3.460362 17 H 5.610986 2.191639 2.646060 2.449614 3.726563 18 C 2.708014 2.520167 3.777350 4.657034 4.222882 19 H 2.454520 3.491284 4.660835 5.610917 4.938381 16 17 18 19 16 C 0.000000 17 H 1.093920 0.000000 18 C 2.804293 3.897610 0.000000 19 H 3.886695 4.977834 1.091443 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 1.642132 -0.135627 -0.460862 2 8 0 0.780352 -0.798788 -1.382142 3 8 0 2.309870 1.112436 -0.432687 4 6 0 0.010541 -1.379753 1.491569 5 1 0 0.531528 -2.035079 2.189329 6 6 0 -0.837234 -1.991656 0.489924 7 1 0 -0.894118 -3.077639 0.458936 8 6 0 -1.501942 0.250669 -0.338378 9 6 0 -2.302057 0.957386 -1.153073 10 1 0 -2.386340 2.034082 -1.125611 11 1 0 -2.925729 0.505035 -1.910754 12 6 0 -0.644677 0.878143 0.701883 13 6 0 -0.662317 2.192780 0.974585 14 1 0 -0.038534 2.653308 1.727544 15 1 0 -1.295066 2.901978 0.460351 16 6 0 0.226340 -0.035870 1.474489 17 1 0 0.903025 0.439751 2.190410 18 6 0 -1.443061 -1.220690 -0.442112 19 1 0 -1.964205 -1.666641 -1.291102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3094695 1.0300767 0.8821248 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 345.6758514987 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000209 -0.001314 0.003031 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737442574803E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008834443 -0.001094130 -0.011564641 2 8 0.004504067 0.002934060 -0.002787802 3 8 0.000095706 0.001346968 -0.000633217 4 6 -0.000468018 0.002925359 -0.000073155 5 1 -0.000129248 0.000132732 -0.000162846 6 6 0.000106023 -0.000497958 0.000697693 7 1 0.000185618 0.000157081 0.000146653 8 6 0.000245010 0.000108777 -0.000479792 9 6 0.000176016 -0.000143689 0.000287952 10 1 -0.000058980 0.000018851 0.000151328 11 1 0.000171508 0.000052322 -0.000087815 12 6 0.000185096 -0.000239873 0.000370121 13 6 0.000041363 -0.000294523 0.000048114 14 1 0.000019127 -0.000030594 -0.000092197 15 1 -0.000030117 -0.000031004 0.000049597 16 6 -0.007977691 -0.002405095 0.012177030 17 1 0.000101683 -0.000430184 -0.000102533 18 6 -0.005683874 -0.002558903 0.001990219 19 1 -0.000317734 0.000049803 0.000065291 ------------------------------------------------------------------- Cartesian Forces: Max 0.012177030 RMS 0.003029737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013786126 RMS 0.001585748 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -7.47D-05 DEPred=-6.92D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 2.4000D+00 2.8041D-01 Trust test= 1.08D+00 RLast= 9.35D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00524 0.01064 0.01310 0.01608 0.01773 Eigenvalues --- 0.02014 0.02058 0.02687 0.02808 0.02949 Eigenvalues --- 0.02956 0.02981 0.03215 0.03618 0.04463 Eigenvalues --- 0.08249 0.10531 0.11356 0.13842 0.14385 Eigenvalues --- 0.15935 0.16000 0.16002 0.16013 0.16027 Eigenvalues --- 0.16219 0.16436 0.19593 0.22521 0.24969 Eigenvalues --- 0.25022 0.29895 0.31974 0.32793 0.33562 Eigenvalues --- 0.35274 0.35622 0.35771 0.35894 0.35921 Eigenvalues --- 0.36010 0.36203 0.38662 0.47707 0.53466 Eigenvalues --- 0.60785 0.62096 0.76693 0.934671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.97652634D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99603 0.11512 -0.11116 Iteration 1 RMS(Cart)= 0.00417149 RMS(Int)= 0.00003510 Iteration 2 RMS(Cart)= 0.00001661 RMS(Int)= 0.00003186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003186 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69324 -0.00043 -0.00054 0.00001 -0.00052 2.69273 R2 2.67537 0.00143 -0.00108 0.00149 0.00042 2.67578 R3 4.53534 0.01379 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00705 0.00000 0.00000 0.00000 4.63088 R5 2.05950 -0.00024 0.00010 -0.00022 -0.00012 2.05937 R6 2.73615 0.00063 -0.00061 0.00054 -0.00003 2.73612 R7 2.57231 -0.00263 0.00013 -0.00324 -0.00310 2.56921 R8 2.05586 -0.00008 0.00032 -0.00027 0.00006 2.05591 R9 2.55645 0.00104 0.00101 0.00140 0.00243 2.55888 R10 2.53770 -0.00045 0.00001 -0.00017 -0.00016 2.53754 R11 2.80977 0.00005 -0.00011 0.00048 0.00031 2.81008 R12 2.78959 -0.00030 0.00004 -0.00003 -0.00001 2.78957 R13 2.04155 0.00002 -0.00008 0.00014 0.00006 2.04160 R14 2.04201 -0.00006 0.00000 -0.00008 -0.00008 2.04193 R15 2.53741 -0.00035 -0.00024 0.00014 -0.00011 2.53730 R16 2.79718 -0.00039 -0.00009 -0.00030 -0.00041 2.79678 R17 2.04242 -0.00007 0.00000 -0.00011 -0.00011 2.04231 R18 2.04210 -0.00001 -0.00006 0.00004 -0.00002 2.04208 R19 2.06721 -0.00032 0.00006 -0.00033 -0.00027 2.06694 R20 2.06253 0.00003 0.00013 -0.00012 0.00001 2.06254 A1 2.35782 0.00005 0.00335 -0.00365 -0.00022 2.35761 A2 1.75576 -0.00200 -0.00195 -0.00348 -0.00551 1.75025 A3 1.79830 0.00123 0.00070 0.00181 0.00252 1.80082 A4 1.96142 0.00107 0.00253 0.00418 0.00663 1.96805 A5 2.05861 -0.00019 0.00072 -0.00032 0.00042 2.05903 A6 2.12457 -0.00031 -0.00055 -0.00064 -0.00117 2.12340 A7 2.09599 0.00051 -0.00002 0.00101 0.00094 2.09693 A8 2.06256 -0.00021 0.00074 -0.00114 -0.00040 2.06216 A9 2.09206 -0.00007 0.00023 -0.00002 0.00018 2.09225 A10 2.12451 0.00029 -0.00069 0.00097 0.00027 2.12478 A11 2.14824 -0.00009 0.00000 -0.00037 -0.00037 2.14787 A12 2.10096 0.00006 -0.00006 0.00024 0.00018 2.10114 A13 2.03398 0.00003 0.00006 0.00012 0.00017 2.03415 A14 2.15982 -0.00007 0.00014 -0.00042 -0.00028 2.15954 A15 2.15192 0.00000 -0.00002 0.00010 0.00008 2.15200 A16 1.97143 0.00007 -0.00013 0.00032 0.00019 1.97162 A17 2.15040 -0.00027 -0.00001 -0.00058 -0.00059 2.14982 A18 2.03070 0.00039 0.00018 0.00033 0.00050 2.03120 A19 2.10167 -0.00013 -0.00014 0.00025 0.00011 2.10178 A20 2.15446 0.00000 -0.00005 0.00018 0.00013 2.15459 A21 2.15747 -0.00001 -0.00002 -0.00001 -0.00003 2.15744 A22 1.97123 0.00001 0.00007 -0.00017 -0.00010 1.97113 A23 1.63344 0.00021 -0.00128 0.00158 0.00027 1.63371 A24 1.52267 -0.00016 0.00008 0.00258 0.00266 1.52533 A25 1.75271 -0.00004 0.00178 -0.00056 0.00126 1.75397 A26 2.12104 -0.00007 0.00065 -0.00099 -0.00034 2.12070 A27 2.11660 -0.00018 -0.00019 -0.00178 -0.00194 2.11466 A28 2.02320 0.00024 -0.00056 0.00197 0.00136 2.02456 A29 1.52686 0.00047 -0.00117 0.00174 0.00054 1.52740 A30 1.46213 0.00022 -0.00255 -0.00343 -0.00596 1.45616 A31 1.77745 -0.00055 0.00554 0.00509 0.01065 1.78810 A32 2.13824 -0.00080 0.00023 -0.00147 -0.00127 2.13698 A33 2.11401 0.00059 -0.00038 0.00126 0.00086 2.11488 A34 2.02959 0.00019 0.00010 0.00000 0.00010 2.02969 D1 -2.05245 0.00039 -0.00550 -0.00033 -0.00585 -2.05830 D2 0.05672 -0.00013 -0.00410 -0.00481 -0.00895 0.04777 D3 0.96494 0.00024 0.00430 0.00400 0.00822 0.97317 D4 -1.15447 0.00032 0.00362 0.00491 0.00845 -1.14602 D5 3.10664 0.00010 0.00414 0.00245 0.00653 3.11317 D6 -2.84810 -0.00019 0.00751 -0.00137 0.00611 -2.84199 D7 1.31567 -0.00011 0.00683 -0.00046 0.00634 1.32201 D8 -0.70640 -0.00033 0.00735 -0.00291 0.00442 -0.70198 D9 -1.08142 0.00072 0.00366 0.00639 0.01013 -1.07129 D10 1.06695 -0.00019 0.00430 0.00505 0.00950 1.07645 D11 3.08479 0.00005 0.00396 0.00433 0.00827 3.09307 D12 -0.03079 0.00017 0.00038 -0.00134 -0.00096 -0.03175 D13 -3.07742 0.00004 -0.00234 0.00080 -0.00155 -3.07897 D14 3.01621 0.00024 0.00196 -0.00076 0.00121 3.01742 D15 -0.03042 0.00012 -0.00076 0.00138 0.00063 -0.02979 D16 1.78009 0.00010 -0.00001 -0.00110 -0.00108 1.77900 D17 -2.95037 0.00003 -0.00065 0.00285 0.00219 -2.94819 D18 -0.04357 0.00005 -0.00126 -0.00106 -0.00233 -0.04590 D19 -1.26325 0.00001 -0.00174 -0.00173 -0.00343 -1.26669 D20 0.28947 -0.00006 -0.00238 0.00222 -0.00016 0.28931 D21 -3.08691 -0.00003 -0.00300 -0.00169 -0.00468 -3.09159 D22 1.19649 0.00060 -0.00035 -0.00437 -0.00474 1.19175 D23 -0.21690 -0.00008 0.00346 -0.00162 0.00184 -0.21506 D24 2.98231 0.00029 0.00541 0.00276 0.00815 2.99046 D25 -1.84668 0.00050 -0.00329 -0.00203 -0.00531 -1.85199 D26 3.02312 -0.00018 0.00053 0.00072 0.00127 3.02439 D27 -0.06085 0.00019 0.00247 0.00510 0.00758 -0.05328 D28 0.00580 0.00000 0.00088 -0.00258 -0.00171 0.00409 D29 3.14058 -0.00004 0.00095 -0.00402 -0.00308 3.13751 D30 -3.13989 -0.00024 0.00150 -0.00630 -0.00479 3.13850 D31 -0.00511 -0.00028 0.00157 -0.00774 -0.00616 -0.01126 D32 0.07886 -0.00019 -0.00045 0.00105 0.00060 0.07945 D33 -3.09325 -0.00028 0.00028 0.00124 0.00155 -3.09170 D34 -3.05878 0.00004 -0.00106 0.00463 0.00356 -3.05522 D35 0.05230 -0.00005 -0.00032 0.00483 0.00452 0.05681 D36 1.89366 -0.00066 -0.00036 0.00164 0.00132 1.89498 D37 -2.94096 0.00020 -0.00344 0.00175 -0.00169 -2.94266 D38 0.14562 -0.00014 -0.00530 -0.00239 -0.00769 0.13793 D39 -1.25177 -0.00089 0.00022 -0.00185 -0.00156 -1.25334 D40 0.19679 -0.00003 -0.00286 -0.00173 -0.00458 0.19221 D41 -2.99981 -0.00037 -0.00471 -0.00587 -0.01057 -3.01039 D42 -3.13792 0.00002 -0.00058 0.00241 0.00184 -3.13609 D43 -0.00465 0.00001 0.00004 0.00186 0.00190 -0.00274 D44 0.03537 0.00010 -0.00135 0.00220 0.00084 0.03622 D45 -3.11453 0.00010 -0.00074 0.00166 0.00091 -3.11362 D46 1.32217 0.00011 0.00133 -0.00190 -0.00063 1.32154 D47 -0.29263 -0.00004 0.00279 -0.00536 -0.00258 -0.29521 D48 3.07189 -0.00001 0.00334 -0.00119 0.00212 3.07401 D49 -1.84903 0.00002 0.00205 -0.00173 0.00028 -1.84875 D50 2.81937 -0.00013 0.00351 -0.00519 -0.00167 2.81769 D51 -0.09931 -0.00010 0.00405 -0.00102 0.00303 -0.09627 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.023530 0.001800 NO RMS Displacement 0.004169 0.001200 NO Predicted change in Energy=-2.379397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.433239 0.351604 -0.404317 2 8 0 0.811318 -0.699029 -1.139033 3 8 0 1.663198 1.730936 -0.626831 4 6 0 0.329684 -0.980264 1.837786 5 1 0 1.048216 -1.297344 2.593285 6 6 0 -0.287699 -2.000816 1.016991 7 1 0 0.014599 -3.034712 1.169622 8 6 0 -1.664846 -0.275590 -0.116241 9 6 0 -2.665814 -0.018453 -0.973608 10 1 0 -3.099240 0.961239 -1.113401 11 1 0 -3.116985 -0.772679 -1.602225 12 6 0 -1.044356 0.767591 0.742839 13 6 0 -1.489366 2.033125 0.799287 14 1 0 -1.038815 2.795963 1.418233 15 1 0 -2.329759 2.397839 0.226164 16 6 0 0.092247 0.334521 1.586022 17 1 0 0.585864 1.119893 2.165575 18 6 0 -1.130407 -1.645007 0.018576 19 1 0 -1.497507 -2.380152 -0.699800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424929 0.000000 3 O 1.415963 2.625410 0.000000 4 C 2.831737 3.028616 3.899129 0.000000 5 H 3.442802 3.787387 4.462940 1.089773 0.000000 6 C 3.242780 2.747895 4.520412 1.447893 2.182714 7 H 3.994616 3.379359 5.353178 2.183226 2.472574 8 C 3.174034 2.712341 3.919532 2.879747 3.968150 9 C 4.154910 3.546971 4.681983 4.219245 5.305875 10 H 4.627939 4.248484 4.848711 4.923054 6.003508 11 H 4.837720 3.956203 5.483578 4.874043 5.935189 12 C 2.761791 3.022573 3.183532 2.478285 3.473754 13 C 3.580195 4.063853 3.473297 3.669869 4.555192 14 H 3.925255 4.709307 3.552104 4.038404 4.742532 15 H 4.329519 4.617436 4.137156 4.591464 5.537902 16 C 2.399999 3.001868 3.051979 1.359567 2.142765 17 H 2.812945 3.778855 3.054759 2.140966 2.497948 18 C 3.276824 2.450557 4.429195 2.425547 3.390633 19 H 4.017346 2.889597 5.186176 3.426026 4.300881 6 7 8 9 10 6 C 0.000000 7 H 1.087943 0.000000 8 C 2.481362 3.476598 0.000000 9 C 3.680718 4.569011 1.342808 0.000000 10 H 4.606203 5.556600 2.140458 1.080369 0.000000 11 H 4.046415 4.754655 2.136341 1.080542 1.801593 12 C 2.883014 3.970017 1.487028 2.488610 2.775909 13 C 4.214746 5.299248 2.489809 2.955699 2.720111 14 H 4.871782 5.930283 3.490124 4.035959 3.744427 15 H 4.913612 5.991555 2.776071 2.718612 2.109585 16 C 2.433507 3.395754 2.521371 3.779312 4.226730 17 H 3.438195 4.310337 3.495677 4.660871 4.935265 18 C 1.354101 2.137107 1.476179 2.446954 3.456905 19 H 2.134221 2.491917 2.190371 2.649063 3.728473 11 12 13 14 15 11 H 0.000000 12 C 3.488201 0.000000 13 C 4.035956 1.342682 0.000000 14 H 5.116363 2.137868 1.080746 0.000000 15 H 3.743650 2.139373 1.080623 1.801685 0.000000 16 C 4.657250 1.479991 2.450654 2.714065 3.460145 17 H 5.611528 2.192240 2.647134 2.450982 3.727643 18 C 2.708218 2.520435 3.777170 4.657214 4.222101 19 H 2.453783 3.492111 4.660938 5.611473 4.937534 16 17 18 19 16 C 0.000000 17 H 1.093778 0.000000 18 C 2.805406 3.898701 0.000000 19 H 3.888669 4.980073 1.091450 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 1.644494 -0.138179 -0.462126 2 8 0 0.773141 -0.789099 -1.382707 3 8 0 2.321800 1.104876 -0.430189 4 6 0 0.009812 -1.380966 1.487753 5 1 0 0.530650 -2.036826 2.185020 6 6 0 -0.841268 -1.991271 0.487961 7 1 0 -0.899851 -3.077203 0.457332 8 6 0 -1.502922 0.252931 -0.338433 9 6 0 -2.302192 0.962934 -1.150958 10 1 0 -2.385773 2.039603 -1.119418 11 1 0 -2.924746 0.513833 -1.911424 12 6 0 -0.644432 0.876957 0.703124 13 6 0 -0.661334 2.190930 0.978776 14 1 0 -0.035885 2.649830 1.731264 15 1 0 -1.295240 2.901282 0.467591 16 6 0 0.227289 -0.038996 1.472219 17 1 0 0.903530 0.433127 2.190654 18 6 0 -1.449053 -1.218539 -0.443206 19 1 0 -1.979528 -1.662870 -1.287262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3117271 1.0276319 0.8808836 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 345.6450273382 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000978 -0.000207 0.000982 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709131225733E-03 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008813757 -0.000687722 -0.011447889 2 8 0.004549237 0.002648568 -0.003062133 3 8 0.000020773 0.001126265 -0.000534325 4 6 -0.000170712 0.001056804 0.000199979 5 1 -0.000014631 -0.000073201 -0.000129199 6 6 -0.000707254 -0.000305371 -0.000542204 7 1 0.000066744 0.000209457 0.000096347 8 6 0.000186463 0.000006214 -0.000142563 9 6 0.000169772 -0.000094667 0.000133164 10 1 -0.000026445 0.000016393 0.000078121 11 1 0.000098418 0.000030811 -0.000032236 12 6 0.000152968 -0.000066404 0.000054969 13 6 0.000054677 -0.000222599 0.000063783 14 1 0.000016694 -0.000022825 -0.000056722 15 1 -0.000031740 -0.000019367 0.000036428 16 6 -0.008424408 -0.000792585 0.012114476 17 1 0.000157184 -0.000107810 -0.000232140 18 6 -0.004908261 -0.002825338 0.003381078 19 1 -0.000003235 0.000123377 0.000021066 ------------------------------------------------------------------- Cartesian Forces: Max 0.012114476 RMS 0.002997655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013684265 RMS 0.001546578 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.83D-05 DEPred=-2.38D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 2.4000D+00 1.1585D-01 Trust test= 1.19D+00 RLast= 3.86D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00572 0.01005 0.01307 0.01612 0.01775 Eigenvalues --- 0.02014 0.02044 0.02403 0.02735 0.02947 Eigenvalues --- 0.02957 0.02981 0.03237 0.03602 0.04373 Eigenvalues --- 0.08349 0.09804 0.11302 0.12874 0.14336 Eigenvalues --- 0.15840 0.15984 0.16001 0.16014 0.16026 Eigenvalues --- 0.16064 0.16284 0.19659 0.22533 0.24971 Eigenvalues --- 0.25027 0.30407 0.31978 0.32791 0.33570 Eigenvalues --- 0.35326 0.35627 0.35765 0.35896 0.35922 Eigenvalues --- 0.36012 0.36166 0.38724 0.51825 0.55255 Eigenvalues --- 0.60351 0.63274 0.71509 0.898171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.68421765D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77176 -0.60803 -0.33539 0.17166 Iteration 1 RMS(Cart)= 0.00459643 RMS(Int)= 0.00003483 Iteration 2 RMS(Cart)= 0.00001661 RMS(Int)= 0.00003163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003163 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69273 -0.00019 0.00017 0.00063 0.00079 2.69351 R2 2.67578 0.00118 0.00167 0.00060 0.00227 2.67805 R3 4.53534 0.01368 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00710 0.00000 0.00000 0.00000 4.63088 R5 2.05937 -0.00008 -0.00017 0.00007 -0.00010 2.05927 R6 2.73612 0.00061 0.00058 0.00015 0.00069 2.73681 R7 2.56921 -0.00067 -0.00203 0.00060 -0.00143 2.56778 R8 2.05591 -0.00017 -0.00051 -0.00009 -0.00059 2.05532 R9 2.55888 -0.00040 -0.00066 -0.00035 -0.00103 2.55785 R10 2.53754 -0.00030 -0.00013 -0.00051 -0.00064 2.53690 R11 2.81008 0.00005 0.00068 -0.00093 -0.00021 2.80986 R12 2.78957 -0.00015 -0.00016 -0.00032 -0.00047 2.78911 R13 2.04160 0.00002 0.00016 -0.00003 0.00012 2.04172 R14 2.04193 -0.00004 -0.00007 -0.00014 -0.00020 2.04173 R15 2.53730 -0.00026 0.00049 -0.00116 -0.00067 2.53663 R16 2.79678 -0.00033 -0.00017 -0.00133 -0.00148 2.79530 R17 2.04231 -0.00004 -0.00006 -0.00017 -0.00023 2.04209 R18 2.04208 0.00000 0.00008 -0.00010 -0.00002 2.04206 R19 2.06694 -0.00013 -0.00016 -0.00020 -0.00036 2.06658 R20 2.06254 -0.00010 -0.00036 -0.00008 -0.00044 2.06210 A1 2.35761 0.00012 -0.00409 -0.00264 -0.00682 2.35078 A2 1.75025 -0.00190 -0.00287 -0.00340 -0.00619 1.74405 A3 1.80082 0.00104 0.00162 0.00119 0.00272 1.80354 A4 1.96805 0.00090 0.00319 0.00344 0.00672 1.97477 A5 2.05903 -0.00020 -0.00046 -0.00080 -0.00127 2.05775 A6 2.12340 0.00003 -0.00045 0.00069 0.00023 2.12363 A7 2.09693 0.00017 0.00090 0.00004 0.00099 2.09792 A8 2.06216 -0.00020 -0.00098 -0.00049 -0.00146 2.06070 A9 2.09225 0.00011 0.00007 -0.00016 -0.00006 2.09219 A10 2.12478 0.00010 0.00058 0.00077 0.00137 2.12615 A11 2.14787 -0.00012 -0.00033 -0.00023 -0.00057 2.14730 A12 2.10114 -0.00007 0.00007 -0.00016 -0.00009 2.10105 A13 2.03415 0.00019 0.00025 0.00040 0.00065 2.03480 A14 2.15954 -0.00004 -0.00045 -0.00004 -0.00049 2.15905 A15 2.15200 -0.00001 0.00011 -0.00012 -0.00001 2.15199 A16 1.97162 0.00005 0.00033 0.00016 0.00049 1.97211 A17 2.14982 -0.00008 -0.00039 0.00012 -0.00028 2.14954 A18 2.03120 0.00016 -0.00004 0.00023 0.00019 2.03140 A19 2.10178 -0.00009 0.00042 -0.00036 0.00006 2.10184 A20 2.15459 -0.00001 0.00025 -0.00021 0.00003 2.15462 A21 2.15744 0.00000 0.00002 -0.00007 -0.00005 2.15739 A22 1.97113 0.00001 -0.00027 0.00029 0.00002 1.97115 A23 1.63371 0.00006 0.00163 0.00114 0.00282 1.63653 A24 1.52533 -0.00012 0.00263 0.00015 0.00278 1.52811 A25 1.75397 -0.00010 -0.00048 -0.00285 -0.00337 1.75060 A26 2.12070 -0.00024 -0.00147 -0.00017 -0.00165 2.11905 A27 2.11466 0.00012 -0.00148 0.00082 -0.00070 2.11396 A28 2.02456 0.00015 0.00210 -0.00033 0.00179 2.02635 A29 1.52740 0.00069 0.00210 0.00054 0.00263 1.53004 A30 1.45616 0.00019 -0.00245 -0.00338 -0.00585 1.45031 A31 1.78810 -0.00074 0.00381 0.00199 0.00578 1.79387 A32 2.13698 -0.00039 -0.00121 -0.00004 -0.00121 2.13577 A33 2.11488 0.00026 0.00082 0.00037 0.00118 2.11606 A34 2.02969 0.00011 0.00013 -0.00029 -0.00016 2.02953 D1 -2.05830 0.00037 0.00072 0.00201 0.00269 -2.05561 D2 0.04777 -0.00026 -0.00366 -0.00251 -0.00611 0.04166 D3 0.97317 0.00003 0.00223 0.00202 0.00432 0.97748 D4 -1.14602 0.00028 0.00361 0.00220 0.00587 -1.14015 D5 3.11317 0.00015 0.00099 0.00262 0.00367 3.11684 D6 -2.84199 -0.00036 -0.00342 -0.00245 -0.00584 -2.84783 D7 1.32201 -0.00011 -0.00203 -0.00227 -0.00429 1.31772 D8 -0.70198 -0.00024 -0.00466 -0.00185 -0.00649 -0.70847 D9 -1.07129 0.00040 0.00499 0.00243 0.00739 -1.06390 D10 1.07645 -0.00013 0.00388 0.00273 0.00646 1.08291 D11 3.09307 0.00003 0.00329 0.00176 0.00504 3.09811 D12 -0.03175 0.00019 -0.00163 0.00235 0.00071 -0.03104 D13 -3.07897 0.00003 0.00139 0.00093 0.00234 -3.07663 D14 3.01742 0.00024 -0.00147 0.00156 0.00006 3.01749 D15 -0.02979 0.00008 0.00154 0.00015 0.00169 -0.02810 D16 1.77900 0.00005 -0.00103 -0.00234 -0.00339 1.77561 D17 -2.94819 -0.00006 0.00297 -0.00148 0.00150 -2.94668 D18 -0.04590 0.00010 -0.00117 0.00013 -0.00103 -0.04693 D19 -1.26669 0.00001 -0.00116 -0.00145 -0.00264 -1.26933 D20 0.28931 -0.00011 0.00283 -0.00058 0.00225 0.29156 D21 -3.09159 0.00006 -0.00130 0.00102 -0.00028 -3.09187 D22 1.19175 0.00068 -0.00410 -0.00231 -0.00640 1.18535 D23 -0.21506 -0.00006 -0.00268 0.00137 -0.00131 -0.21637 D24 2.99046 0.00025 0.00171 0.00038 0.00211 2.99257 D25 -1.85199 0.00053 -0.00083 -0.00371 -0.00455 -1.85654 D26 3.02439 -0.00020 0.00059 -0.00003 0.00054 3.02493 D27 -0.05328 0.00010 0.00497 -0.00101 0.00396 -0.04932 D28 0.00409 0.00003 -0.00242 -0.00137 -0.00379 0.00030 D29 3.13751 0.00001 -0.00410 -0.00149 -0.00558 3.13193 D30 3.13850 -0.00015 -0.00668 0.00096 -0.00573 3.13278 D31 -0.01126 -0.00017 -0.00836 0.00085 -0.00752 -0.01878 D32 0.07945 -0.00014 0.00086 0.00468 0.00555 0.08500 D33 -3.09170 -0.00025 0.00055 0.00401 0.00455 -3.08715 D34 -3.05522 0.00003 0.00497 0.00243 0.00742 -3.04780 D35 0.05681 -0.00008 0.00465 0.00176 0.00642 0.06323 D36 1.89498 -0.00080 0.00227 -0.00283 -0.00059 1.89438 D37 -2.94266 0.00022 0.00336 -0.00440 -0.00102 -2.94368 D38 0.13793 -0.00006 -0.00081 -0.00343 -0.00423 0.13370 D39 -1.25334 -0.00097 -0.00172 -0.00065 -0.00242 -1.25576 D40 0.19221 0.00006 -0.00063 -0.00221 -0.00285 0.18936 D41 -3.01039 -0.00023 -0.00480 -0.00125 -0.00606 -3.01644 D42 -3.13609 -0.00002 0.00252 -0.00053 0.00199 -3.13410 D43 -0.00274 -0.00001 0.00134 0.00117 0.00251 -0.00023 D44 0.03622 0.00010 0.00286 0.00016 0.00303 0.03925 D45 -3.11362 0.00010 0.00168 0.00186 0.00355 -3.11007 D46 1.32154 0.00011 -0.00228 0.00102 -0.00122 1.32032 D47 -0.29521 0.00011 -0.00583 -0.00042 -0.00624 -0.30145 D48 3.07401 -0.00005 -0.00147 -0.00209 -0.00354 3.07047 D49 -1.84875 0.00000 -0.00261 0.00037 -0.00220 -1.85095 D50 2.81769 0.00000 -0.00615 -0.00106 -0.00723 2.81047 D51 -0.09627 -0.00016 -0.00180 -0.00274 -0.00452 -0.10079 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.014867 0.001800 NO RMS Displacement 0.004596 0.001200 NO Predicted change in Energy=-1.438579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.437726 0.353213 -0.405415 2 8 0 0.806568 -0.694058 -1.137860 3 8 0 1.664023 1.733347 -0.634277 4 6 0 0.328898 -0.979307 1.837280 5 1 0 1.047659 -1.296946 2.592251 6 6 0 -0.291052 -2.001152 1.019392 7 1 0 0.010396 -3.034427 1.175628 8 6 0 -1.662846 -0.276125 -0.117320 9 6 0 -2.661698 -0.017764 -0.976253 10 1 0 -3.095760 0.962034 -1.113818 11 1 0 -3.109118 -0.770268 -1.609413 12 6 0 -1.043370 0.766682 0.742748 13 6 0 -1.491609 2.030546 0.802536 14 1 0 -1.040969 2.793771 1.420728 15 1 0 -2.335453 2.393473 0.233382 16 6 0 0.094536 0.334847 1.583430 17 1 0 0.590542 1.119425 2.161657 18 6 0 -1.131978 -1.646433 0.019829 19 1 0 -1.502923 -2.382192 -0.695580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425346 0.000000 3 O 1.417165 2.623188 0.000000 4 C 2.834571 3.026714 3.905080 0.000000 5 H 3.444006 3.786202 4.469123 1.089721 0.000000 6 C 3.249890 2.750819 4.528070 1.448256 2.182186 7 H 4.001633 3.385771 5.361147 2.182371 2.470137 8 C 3.176887 2.704473 3.920877 2.877842 3.966193 9 C 4.155569 3.537281 4.679230 4.217131 5.303758 10 H 4.628713 4.239266 4.845659 4.919966 6.000488 11 H 4.835867 3.944714 5.477394 4.872715 5.933816 12 C 2.764972 3.015413 3.187572 2.475802 3.471545 13 C 3.585191 4.058351 3.480054 3.666627 4.552270 14 H 3.928746 4.703691 3.558725 4.035612 4.740126 15 H 4.336773 4.613615 4.145408 4.587690 5.534338 16 C 2.400000 2.995172 3.055702 1.358811 2.142174 17 H 2.809744 3.771233 3.057206 2.139709 2.496641 18 C 3.283717 2.450556 4.434906 2.425355 3.389737 19 H 4.026667 2.894677 5.193357 3.426227 4.300356 6 7 8 9 10 6 C 0.000000 7 H 1.087629 0.000000 8 C 2.479850 3.475584 0.000000 9 C 3.679183 4.568471 1.342468 0.000000 10 H 4.604068 5.555309 2.139926 1.080434 0.000000 11 H 4.045639 4.755443 2.135936 1.080435 1.801850 12 C 2.881566 3.968153 1.486915 2.487831 2.774402 13 C 4.212238 5.296146 2.489213 2.954448 2.717982 14 H 4.869777 5.927337 3.489496 4.034477 3.741837 15 H 4.910205 5.987731 2.775273 2.717299 2.107612 16 C 2.433867 3.394906 2.520760 3.777980 4.224511 17 H 3.438019 4.308516 3.495576 4.660122 4.933794 18 C 1.353555 2.137152 1.475932 2.446382 3.456254 19 H 2.134234 2.493384 2.189858 2.648029 3.727720 11 12 13 14 15 11 H 0.000000 12 C 3.487434 0.000000 13 C 4.034648 1.342328 0.000000 14 H 5.114818 2.137463 1.080625 0.000000 15 H 3.742153 2.139014 1.080613 1.801588 0.000000 16 C 4.656064 1.479208 2.449703 2.713328 3.459106 17 H 5.610650 2.192577 2.648151 2.452394 3.728657 18 C 2.707615 2.520633 3.776524 4.656846 4.220758 19 H 2.452193 3.492189 4.660121 5.610949 4.935894 16 17 18 19 16 C 0.000000 17 H 1.093586 0.000000 18 C 2.806182 3.899292 0.000000 19 H 3.889481 4.980735 1.091215 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 1.648807 -0.144839 -0.459492 2 8 0 0.768405 -0.782500 -1.381388 3 8 0 2.329312 1.097852 -0.427992 4 6 0 -0.000978 -1.385497 1.483127 5 1 0 0.515370 -2.046801 2.178506 6 6 0 -0.856032 -1.989019 0.482082 7 1 0 -0.920649 -3.074286 0.451167 8 6 0 -1.499977 0.259832 -0.341118 9 6 0 -2.291675 0.977206 -1.154019 10 1 0 -2.370875 2.054086 -1.116667 11 1 0 -2.910410 0.534879 -1.921387 12 6 0 -0.641745 0.875892 0.705220 13 6 0 -0.656724 2.187929 0.988374 14 1 0 -0.030322 2.641630 1.743045 15 1 0 -1.290312 2.901944 0.481942 16 6 0 0.225832 -0.045807 1.470621 17 1 0 0.904982 0.419222 2.190644 18 6 0 -1.456810 -1.211528 -0.448876 19 1 0 -1.991766 -1.650121 -1.292801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3125764 1.0263856 0.8804972 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 345.6548499087 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001744 0.000872 0.002321 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.686632853331E-03 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008581315 0.000095399 -0.011668896 2 8 0.004746945 0.002467794 -0.003101624 3 8 -0.000061245 0.000332184 -0.000241361 4 6 0.000131399 0.000005968 0.000265366 5 1 0.000043007 -0.000081373 -0.000046798 6 6 -0.000081014 -0.000264889 -0.000144109 7 1 -0.000000363 0.000009279 0.000084679 8 6 0.000120692 0.000037974 0.000077850 9 6 -0.000085312 0.000065354 -0.000233767 10 1 0.000000481 0.000012380 -0.000038962 11 1 -0.000052880 -0.000012183 0.000022322 12 6 -0.000052227 -0.000076480 -0.000147171 13 6 -0.000109905 0.000211294 0.000073281 14 1 0.000013847 0.000032843 0.000000818 15 1 -0.000012925 0.000026620 -0.000017143 16 6 -0.008204209 -0.000300244 0.012233253 17 1 0.000137148 0.000091362 -0.000203596 18 6 -0.005202695 -0.002675749 0.003197630 19 1 0.000087942 0.000022467 -0.000111772 ------------------------------------------------------------------- Cartesian Forces: Max 0.012233253 RMS 0.002991837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013548669 RMS 0.001524655 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.25D-05 DEPred=-1.44D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.4000D+00 1.0529D-01 Trust test= 1.56D+00 RLast= 3.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00579 0.00850 0.01301 0.01610 0.01771 Eigenvalues --- 0.01911 0.02068 0.02207 0.02824 0.02953 Eigenvalues --- 0.02958 0.02982 0.03213 0.03550 0.04002 Eigenvalues --- 0.08373 0.09054 0.11259 0.12106 0.14297 Eigenvalues --- 0.15467 0.15977 0.16001 0.16014 0.16028 Eigenvalues --- 0.16034 0.16485 0.19715 0.22561 0.24970 Eigenvalues --- 0.25066 0.30365 0.32176 0.32809 0.33664 Eigenvalues --- 0.35343 0.35638 0.35764 0.35899 0.35926 Eigenvalues --- 0.36037 0.36179 0.38749 0.51406 0.55491 Eigenvalues --- 0.60731 0.64519 0.84727 0.876871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.04639978D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39406 -0.31693 -0.10511 -0.00422 0.03219 Iteration 1 RMS(Cart)= 0.00416533 RMS(Int)= 0.00001617 Iteration 2 RMS(Cart)= 0.00001153 RMS(Int)= 0.00001285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001285 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69351 -0.00017 0.00048 0.00053 0.00101 2.69453 R2 2.67805 0.00035 0.00130 0.00020 0.00150 2.67956 R3 4.53534 0.01355 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00711 0.00000 0.00000 0.00000 4.63088 R5 2.05927 0.00002 -0.00009 0.00003 -0.00006 2.05922 R6 2.73681 0.00047 0.00051 0.00007 0.00057 2.73737 R7 2.56778 0.00032 -0.00095 0.00021 -0.00074 2.56704 R8 2.05532 0.00000 -0.00031 0.00004 -0.00028 2.05505 R9 2.55785 0.00026 -0.00033 0.00028 -0.00005 2.55780 R10 2.53690 0.00028 -0.00027 0.00048 0.00021 2.53711 R11 2.80986 0.00033 -0.00008 0.00043 0.00036 2.81022 R12 2.78911 0.00029 -0.00018 0.00036 0.00018 2.78929 R13 2.04172 0.00002 0.00008 0.00002 0.00010 2.04183 R14 2.04173 0.00002 -0.00009 0.00005 -0.00004 2.04169 R15 2.53663 0.00029 -0.00024 0.00068 0.00044 2.53707 R16 2.79530 0.00033 -0.00059 0.00097 0.00039 2.79569 R17 2.04209 0.00003 -0.00010 0.00011 0.00001 2.04210 R18 2.04206 0.00003 0.00001 0.00008 0.00009 2.04215 R19 2.06658 0.00002 -0.00021 0.00009 -0.00012 2.06646 R20 2.06210 0.00003 -0.00018 0.00008 -0.00010 2.06200 A1 2.35078 0.00021 -0.00390 -0.00181 -0.00575 2.34504 A2 1.74405 -0.00169 -0.00200 -0.00251 -0.00450 1.73956 A3 1.80354 0.00085 0.00093 0.00097 0.00182 1.80536 A4 1.97477 0.00077 0.00206 0.00253 0.00463 1.97941 A5 2.05775 -0.00010 -0.00074 -0.00009 -0.00083 2.05692 A6 2.12363 0.00009 0.00023 0.00022 0.00045 2.12408 A7 2.09792 0.00001 0.00044 -0.00012 0.00033 2.09825 A8 2.06070 -0.00010 -0.00091 -0.00008 -0.00098 2.05972 A9 2.09219 0.00013 -0.00013 0.00010 -0.00002 2.09217 A10 2.12615 -0.00001 0.00089 0.00000 0.00089 2.12704 A11 2.14730 -0.00004 -0.00024 0.00024 0.00000 2.14730 A12 2.10105 -0.00006 0.00003 -0.00009 -0.00006 2.10099 A13 2.03480 0.00010 0.00021 -0.00014 0.00006 2.03486 A14 2.15905 0.00002 -0.00025 0.00014 -0.00012 2.15893 A15 2.15199 0.00001 0.00000 0.00006 0.00006 2.15205 A16 1.97211 -0.00003 0.00025 -0.00019 0.00006 1.97216 A17 2.14954 -0.00001 -0.00016 0.00026 0.00011 2.14964 A18 2.03140 0.00008 0.00009 -0.00027 -0.00018 2.03122 A19 2.10184 -0.00007 0.00005 0.00002 0.00007 2.10191 A20 2.15462 0.00001 0.00003 0.00008 0.00010 2.15473 A21 2.15739 0.00001 -0.00002 0.00009 0.00007 2.15746 A22 1.97115 -0.00002 0.00000 -0.00018 -0.00018 1.97097 A23 1.63653 -0.00004 0.00160 0.00082 0.00244 1.63897 A24 1.52811 -0.00017 0.00115 0.00025 0.00140 1.52951 A25 1.75060 -0.00002 -0.00199 -0.00209 -0.00410 1.74650 A26 2.11905 -0.00011 -0.00083 0.00020 -0.00063 2.11842 A27 2.11396 0.00013 -0.00032 0.00029 -0.00003 2.11393 A28 2.02635 0.00003 0.00094 -0.00026 0.00069 2.02705 A29 1.53004 0.00064 0.00144 0.00025 0.00168 1.53172 A30 1.45031 0.00029 -0.00170 -0.00258 -0.00428 1.44603 A31 1.79387 -0.00081 0.00073 0.00108 0.00180 1.79568 A32 2.13577 -0.00017 -0.00066 0.00041 -0.00024 2.13553 A33 2.11606 0.00010 0.00072 -0.00021 0.00051 2.11657 A34 2.02953 0.00007 -0.00012 -0.00011 -0.00023 2.02930 D1 -2.05561 0.00041 0.00280 0.00230 0.00506 -2.05055 D2 0.04166 -0.00016 -0.00134 -0.00067 -0.00199 0.03968 D3 0.97748 0.00004 0.00062 0.00072 0.00137 0.97885 D4 -1.14015 0.00016 0.00142 0.00052 0.00195 -1.13820 D5 3.11684 0.00016 0.00032 0.00083 0.00116 3.11800 D6 -2.84783 -0.00022 -0.00465 -0.00233 -0.00697 -2.85480 D7 1.31772 -0.00011 -0.00385 -0.00254 -0.00639 1.31133 D8 -0.70847 -0.00010 -0.00495 -0.00223 -0.00718 -0.71565 D9 -1.06390 0.00022 0.00211 0.00097 0.00306 -1.06084 D10 1.08291 -0.00010 0.00145 0.00167 0.00307 1.08598 D11 3.09811 0.00004 0.00092 0.00103 0.00195 3.10006 D12 -0.03104 0.00021 0.00015 0.00147 0.00162 -0.02942 D13 -3.07663 0.00003 0.00167 0.00117 0.00284 -3.07379 D14 3.01749 0.00027 -0.00056 0.00163 0.00107 3.01856 D15 -0.02810 0.00009 0.00096 0.00133 0.00229 -0.02581 D16 1.77561 0.00011 -0.00138 -0.00153 -0.00291 1.77270 D17 -2.94668 -0.00011 0.00090 -0.00072 0.00018 -2.94650 D18 -0.04693 0.00013 0.00003 0.00037 0.00040 -0.04653 D19 -1.26933 0.00006 -0.00058 -0.00168 -0.00227 -1.27160 D20 0.29156 -0.00017 0.00170 -0.00087 0.00082 0.29238 D21 -3.09187 0.00007 0.00083 0.00022 0.00104 -3.09083 D22 1.18535 0.00075 -0.00260 -0.00229 -0.00490 1.18045 D23 -0.21637 -0.00004 -0.00161 0.00069 -0.00092 -0.21729 D24 2.99257 0.00020 -0.00080 -0.00089 -0.00169 2.99088 D25 -1.85654 0.00057 -0.00092 -0.00260 -0.00352 -1.86006 D26 3.02493 -0.00022 0.00008 0.00038 0.00046 3.02539 D27 -0.04932 0.00002 0.00088 -0.00120 -0.00032 -0.04963 D28 0.00030 0.00009 -0.00192 0.00062 -0.00130 -0.00100 D29 3.13193 0.00011 -0.00266 0.00118 -0.00148 3.13045 D30 3.13278 -0.00004 -0.00294 0.00147 -0.00147 3.13131 D31 -0.01878 -0.00002 -0.00368 0.00203 -0.00165 -0.02043 D32 0.08500 -0.00014 0.00242 0.00362 0.00605 0.09105 D33 -3.08715 -0.00023 0.00187 0.00412 0.00599 -3.08116 D34 -3.04780 -0.00002 0.00340 0.00280 0.00621 -3.04159 D35 0.06323 -0.00011 0.00284 0.00330 0.00615 0.06939 D36 1.89438 -0.00083 -0.00016 -0.00239 -0.00255 1.89183 D37 -2.94368 0.00017 0.00058 -0.00386 -0.00328 -2.94696 D38 0.13370 -0.00006 -0.00016 -0.00236 -0.00252 0.13118 D39 -1.25576 -0.00094 -0.00111 -0.00159 -0.00271 -1.25847 D40 0.18936 0.00005 -0.00037 -0.00306 -0.00344 0.18593 D41 -3.01644 -0.00018 -0.00111 -0.00156 -0.00268 -3.01912 D42 -3.13410 -0.00003 0.00105 0.00083 0.00189 -3.13221 D43 -0.00023 -0.00005 0.00114 -0.00042 0.00071 0.00048 D44 0.03925 0.00006 0.00163 0.00032 0.00195 0.04120 D45 -3.11007 0.00004 0.00171 -0.00094 0.00077 -3.10930 D46 1.32032 0.00003 -0.00096 -0.00041 -0.00136 1.31896 D47 -0.30145 0.00017 -0.00355 -0.00152 -0.00508 -0.30653 D48 3.07047 -0.00007 -0.00257 -0.00264 -0.00520 3.06527 D49 -1.85095 -0.00006 -0.00150 0.00008 -0.00141 -1.85235 D50 2.81047 0.00008 -0.00409 -0.00103 -0.00513 2.80534 D51 -0.10079 -0.00016 -0.00311 -0.00214 -0.00525 -0.10605 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.014343 0.001800 NO RMS Displacement 0.004165 0.001200 NO Predicted change in Energy=-6.365617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.439430 0.354936 -0.406683 2 8 0 0.802796 -0.691744 -1.136270 3 8 0 1.658972 1.735914 -0.641867 4 6 0 0.329243 -0.979370 1.837558 5 1 0 1.049135 -1.297543 2.591180 6 6 0 -0.293639 -2.001939 1.022276 7 1 0 0.006579 -3.035017 1.181144 8 6 0 -1.661730 -0.276358 -0.117831 9 6 0 -2.657530 -0.016840 -0.980127 10 1 0 -3.090258 0.963462 -1.118728 11 1 0 -3.103338 -0.768653 -1.615212 12 6 0 -1.043157 0.766078 0.743667 13 6 0 -1.493636 2.029246 0.806469 14 1 0 -1.042693 2.792551 1.424351 15 1 0 -2.339177 2.391730 0.239465 16 6 0 0.096554 0.334416 1.582353 17 1 0 0.595516 1.118958 2.157958 18 6 0 -1.133734 -1.647618 0.021909 19 1 0 -1.505762 -2.383541 -0.692686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425881 0.000000 3 O 1.417960 2.621258 0.000000 4 C 2.837165 3.025002 3.910050 0.000000 5 H 3.445315 3.784384 4.475081 1.089690 0.000000 6 C 3.255812 2.752836 4.533608 1.448556 2.181897 7 H 4.008246 3.390472 5.368012 2.181897 2.468591 8 C 3.177918 2.698824 3.918024 2.877802 3.966150 9 C 4.153569 3.528984 4.671054 4.217420 5.304130 10 H 4.625515 4.230352 4.835211 4.920083 6.000845 11 H 4.833191 3.936138 5.468075 4.873257 5.934348 12 C 2.766872 3.011138 3.187755 2.475211 3.471242 13 C 3.588584 4.056060 3.481761 3.665762 4.551748 14 H 3.931360 4.701374 3.561563 4.034890 4.739842 15 H 4.340958 4.612207 4.146328 4.586794 5.533711 16 C 2.400000 2.990433 3.058186 1.358421 2.142063 17 H 2.805941 3.764777 3.057874 2.139284 2.496583 18 C 3.288630 2.450556 4.437127 2.425580 3.389487 19 H 4.031775 2.896271 5.195000 3.426525 4.300077 6 7 8 9 10 6 C 0.000000 7 H 1.087483 0.000000 8 C 2.479747 3.475743 0.000000 9 C 3.679432 4.569241 1.342580 0.000000 10 H 4.604192 5.555866 2.140010 1.080489 0.000000 11 H 4.046201 4.756847 2.136056 1.080417 1.801913 12 C 2.881201 3.967576 1.487106 2.488097 2.774545 13 C 4.211534 5.295072 2.489658 2.955172 2.718728 14 H 4.869279 5.926270 3.489948 4.035083 3.742371 15 H 4.909312 5.986561 2.775840 2.718449 2.109208 16 C 2.434028 3.394428 2.520959 3.778182 4.224607 17 H 3.438076 4.307728 3.495895 4.660464 4.934144 18 C 1.353528 2.137526 1.476028 2.446521 3.456411 19 H 2.134468 2.494561 2.189750 2.647729 3.727542 11 12 13 14 15 11 H 0.000000 12 C 3.487700 0.000000 13 C 4.035334 1.342561 0.000000 14 H 5.115405 2.137738 1.080630 0.000000 15 H 3.743232 2.139306 1.080660 1.801522 0.000000 16 C 4.656231 1.479415 2.450133 2.713904 3.459577 17 H 5.610829 2.193169 2.649472 2.454144 3.730011 18 C 2.707782 2.520926 3.776823 4.657277 4.220990 19 H 2.451768 3.492451 4.660505 5.611435 4.936264 16 17 18 19 16 C 0.000000 17 H 1.093522 0.000000 18 C 2.806609 3.899609 0.000000 19 H 3.889795 4.980867 1.091161 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 1.651242 -0.150025 -0.458013 2 8 0 0.764216 -0.778247 -1.380867 3 8 0 2.331783 1.093561 -0.426896 4 6 0 -0.009253 -1.391925 1.478465 5 1 0 0.503962 -2.058858 2.170733 6 6 0 -0.868671 -1.987860 0.476179 7 1 0 -0.939492 -3.072547 0.443650 8 6 0 -1.497102 0.266849 -0.342666 9 6 0 -2.280712 0.991519 -1.157117 10 1 0 -2.353550 2.068792 -1.116707 11 1 0 -2.898350 0.555355 -1.928858 12 6 0 -0.638807 0.874733 0.708663 13 6 0 -0.650815 2.185344 0.999561 14 1 0 -0.023207 2.633340 1.756641 15 1 0 -1.282245 2.903957 0.496850 16 6 0 0.225251 -0.053925 1.470021 17 1 0 0.908352 0.404679 2.190331 18 6 0 -1.463704 -1.204625 -0.453614 19 1 0 -2.000458 -1.637495 -1.299281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3117934 1.0261977 0.8806414 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 345.6502012474 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001879 0.000567 0.002078 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.678227519700E-03 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008280205 0.000418203 -0.011914057 2 8 0.004955044 0.002446354 -0.003035784 3 8 -0.000069393 -0.000118069 -0.000038392 4 6 0.000136744 -0.000537422 0.000189395 5 1 0.000063602 -0.000059803 -0.000000676 6 6 0.000089799 -0.000078922 -0.000104021 7 1 -0.000055618 -0.000074446 0.000044823 8 6 -0.000016522 0.000116996 0.000136724 9 6 0.000022701 0.000087876 -0.000112329 10 1 0.000045082 -0.000008011 -0.000066011 11 1 -0.000068377 -0.000018891 0.000048906 12 6 -0.000141120 0.000163556 -0.000138940 13 6 0.000050503 -0.000089413 -0.000014732 14 1 -0.000014262 -0.000016714 0.000034965 15 1 0.000012690 -0.000015336 0.000001027 16 6 -0.008279501 0.000159364 0.012011077 17 1 0.000048080 0.000155422 -0.000146299 18 6 -0.005141924 -0.002510489 0.003193907 19 1 0.000082267 -0.000020254 -0.000089582 ------------------------------------------------------------------- Cartesian Forces: Max 0.012011077 RMS 0.002981920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013450271 RMS 0.001514302 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -8.41D-06 DEPred=-6.37D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 2.4000D+00 8.1383D-02 Trust test= 1.32D+00 RLast= 2.71D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00566 0.00660 0.01298 0.01613 0.01827 Eigenvalues --- 0.01829 0.02055 0.02435 0.02842 0.02944 Eigenvalues --- 0.02977 0.03019 0.03229 0.03282 0.03702 Eigenvalues --- 0.08089 0.09153 0.11315 0.11883 0.14483 Eigenvalues --- 0.15329 0.15980 0.16001 0.16020 0.16026 Eigenvalues --- 0.16036 0.16477 0.19709 0.22486 0.24982 Eigenvalues --- 0.25067 0.30717 0.32161 0.32806 0.33664 Eigenvalues --- 0.35338 0.35630 0.35779 0.35903 0.35938 Eigenvalues --- 0.36041 0.36270 0.38723 0.52181 0.57304 Eigenvalues --- 0.61228 0.65300 0.84649 0.930651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.97642666D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51412 -0.47258 -0.24258 0.17134 0.02971 Iteration 1 RMS(Cart)= 0.00427149 RMS(Int)= 0.00001063 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69453 -0.00033 0.00071 -0.00006 0.00065 2.69517 R2 2.67956 -0.00012 0.00084 -0.00021 0.00063 2.68019 R3 4.53534 0.01345 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00710 0.00000 0.00000 0.00000 4.63088 R5 2.05922 0.00006 -0.00002 0.00005 0.00002 2.05924 R6 2.73737 0.00028 0.00039 -0.00007 0.00031 2.73768 R7 2.56704 0.00071 0.00008 0.00030 0.00038 2.56742 R8 2.05505 0.00006 -0.00017 0.00016 -0.00001 2.05503 R9 2.55780 0.00022 -0.00037 0.00029 -0.00009 2.55771 R10 2.53711 0.00010 0.00011 -0.00015 -0.00003 2.53708 R11 2.81022 0.00018 0.00007 -0.00051 -0.00043 2.80980 R12 2.78929 0.00029 0.00009 0.00006 0.00016 2.78944 R13 2.04183 -0.00002 0.00005 -0.00009 -0.00004 2.04179 R14 2.04169 0.00001 -0.00001 0.00000 -0.00001 2.04168 R15 2.53707 -0.00013 0.00018 -0.00046 -0.00027 2.53680 R16 2.79569 0.00017 0.00022 -0.00022 0.00001 2.79570 R17 2.04210 0.00000 0.00001 -0.00004 -0.00002 2.04207 R18 2.04215 -0.00002 0.00005 -0.00009 -0.00004 2.04211 R19 2.06646 0.00006 -0.00005 0.00005 0.00000 2.06646 R20 2.06200 0.00004 -0.00004 0.00012 0.00008 2.06208 A1 2.34504 0.00030 -0.00343 -0.00014 -0.00359 2.34145 A2 1.73956 -0.00157 -0.00116 -0.00156 -0.00270 1.73685 A3 1.80536 0.00071 0.00040 0.00070 0.00107 1.80643 A4 1.97941 0.00065 0.00096 0.00152 0.00250 1.98190 A5 2.05692 -0.00003 -0.00063 0.00022 -0.00041 2.05651 A6 2.12408 0.00009 0.00055 0.00000 0.00055 2.12462 A7 2.09825 -0.00006 0.00000 -0.00017 -0.00017 2.09808 A8 2.05972 -0.00001 -0.00057 0.00034 -0.00023 2.05949 A9 2.09217 0.00012 -0.00010 -0.00007 -0.00017 2.09200 A10 2.12704 -0.00010 0.00059 -0.00019 0.00040 2.12743 A11 2.14730 -0.00008 0.00006 -0.00014 -0.00008 2.14721 A12 2.10099 -0.00003 -0.00004 0.00018 0.00014 2.10113 A13 2.03486 0.00011 -0.00002 -0.00003 -0.00005 2.03482 A14 2.15893 0.00002 -0.00002 0.00003 0.00001 2.15894 A15 2.15205 0.00000 0.00001 -0.00001 0.00000 2.15205 A16 1.97216 -0.00002 0.00001 -0.00003 -0.00001 1.97215 A17 2.14964 -0.00002 0.00015 -0.00001 0.00015 2.14979 A18 2.03122 0.00009 -0.00015 0.00004 -0.00012 2.03110 A19 2.10191 -0.00008 -0.00001 -0.00004 -0.00004 2.10187 A20 2.15473 -0.00001 0.00002 -0.00004 -0.00002 2.15471 A21 2.15746 -0.00001 0.00004 -0.00011 -0.00007 2.15739 A22 1.97097 0.00002 -0.00006 0.00015 0.00009 1.97106 A23 1.63897 -0.00012 0.00142 0.00038 0.00181 1.64079 A24 1.52951 -0.00015 0.00017 0.00009 0.00026 1.52977 A25 1.74650 0.00006 -0.00274 -0.00079 -0.00354 1.74296 A26 2.11842 -0.00011 -0.00029 0.00020 -0.00009 2.11832 A27 2.11393 0.00015 0.00040 0.00043 0.00083 2.11476 A28 2.02705 0.00000 0.00012 -0.00056 -0.00043 2.02662 A29 1.53172 0.00064 0.00089 -0.00015 0.00075 1.53247 A30 1.44603 0.00034 -0.00091 -0.00170 -0.00261 1.44342 A31 1.79568 -0.00083 -0.00175 0.00136 -0.00040 1.79528 A32 2.13553 -0.00012 0.00006 0.00026 0.00032 2.13585 A33 2.11657 0.00002 0.00022 -0.00021 0.00002 2.11659 A34 2.02930 0.00009 -0.00018 -0.00001 -0.00020 2.02910 D1 -2.05055 0.00042 0.00451 0.00114 0.00564 -2.04491 D2 0.03968 -0.00014 0.00111 0.00024 0.00136 0.04104 D3 0.97885 0.00002 -0.00125 0.00004 -0.00119 0.97766 D4 -1.13820 0.00013 -0.00096 -0.00016 -0.00110 -1.13930 D5 3.11800 0.00016 -0.00100 0.00043 -0.00056 3.11744 D6 -2.85480 -0.00014 -0.00571 -0.00064 -0.00634 -2.86114 D7 1.31133 -0.00003 -0.00542 -0.00084 -0.00625 1.30508 D8 -0.71565 -0.00001 -0.00547 -0.00025 -0.00572 -0.72137 D9 -1.06084 0.00011 -0.00069 -0.00027 -0.00099 -1.06183 D10 1.08598 -0.00018 -0.00067 0.00024 -0.00046 1.08552 D11 3.10006 0.00001 -0.00102 -0.00014 -0.00115 3.09890 D12 -0.02942 0.00023 0.00111 0.00133 0.00245 -0.02698 D13 -3.07379 0.00001 0.00206 0.00044 0.00250 -3.07129 D14 3.01856 0.00030 0.00019 0.00183 0.00202 3.02058 D15 -0.02581 0.00009 0.00114 0.00094 0.00208 -0.02374 D16 1.77270 0.00014 -0.00138 -0.00066 -0.00205 1.77065 D17 -2.94650 -0.00011 -0.00034 -0.00031 -0.00065 -2.94715 D18 -0.04653 0.00012 0.00088 -0.00006 0.00082 -0.04571 D19 -1.27160 0.00007 -0.00036 -0.00119 -0.00155 -1.27315 D20 0.29238 -0.00018 0.00069 -0.00084 -0.00015 0.29223 D21 -3.09083 0.00005 0.00190 -0.00059 0.00131 -3.08951 D22 1.18045 0.00082 -0.00165 -0.00124 -0.00289 1.17756 D23 -0.21729 -0.00002 -0.00113 0.00092 -0.00022 -0.21750 D24 2.99088 0.00024 -0.00313 0.00024 -0.00289 2.98799 D25 -1.86006 0.00060 -0.00059 -0.00220 -0.00280 -1.86286 D26 3.02539 -0.00025 -0.00008 -0.00005 -0.00012 3.02526 D27 -0.04963 0.00002 -0.00208 -0.00072 -0.00280 -0.05243 D28 -0.00100 0.00012 -0.00053 0.00145 0.00093 -0.00007 D29 3.13045 0.00013 -0.00033 0.00114 0.00082 3.13126 D30 3.13131 0.00001 0.00010 0.00221 0.00231 3.13362 D31 -0.02043 0.00002 0.00030 0.00190 0.00220 -0.01823 D32 0.09105 -0.00014 0.00327 0.00362 0.00689 0.09794 D33 -3.08116 -0.00024 0.00300 0.00337 0.00637 -3.07480 D34 -3.04159 -0.00003 0.00267 0.00288 0.00556 -3.03603 D35 0.06939 -0.00013 0.00239 0.00264 0.00503 0.07442 D36 1.89183 -0.00084 -0.00173 -0.00206 -0.00380 1.88803 D37 -2.94696 0.00018 -0.00127 -0.00340 -0.00467 -2.95163 D38 0.13118 -0.00008 0.00065 -0.00276 -0.00211 0.12907 D39 -1.25847 -0.00095 -0.00115 -0.00135 -0.00250 -1.26097 D40 0.18593 0.00007 -0.00068 -0.00269 -0.00337 0.18255 D41 -3.01912 -0.00019 0.00124 -0.00205 -0.00081 -3.01993 D42 -3.13221 -0.00008 0.00064 -0.00136 -0.00072 -3.13292 D43 0.00048 -0.00005 0.00010 0.00005 0.00015 0.00063 D44 0.04120 0.00002 0.00093 -0.00111 -0.00017 0.04103 D45 -3.10930 0.00005 0.00039 0.00030 0.00070 -3.10860 D46 1.31896 -0.00002 -0.00067 -0.00055 -0.00120 1.31776 D47 -0.30653 0.00021 -0.00244 -0.00104 -0.00348 -0.31001 D48 3.06527 -0.00003 -0.00363 -0.00141 -0.00504 3.06023 D49 -1.85235 -0.00012 -0.00094 -0.00078 -0.00171 -1.85406 D50 2.80534 0.00011 -0.00271 -0.00128 -0.00399 2.80135 D51 -0.10605 -0.00013 -0.00390 -0.00165 -0.00555 -0.11160 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.015278 0.001800 NO RMS Displacement 0.004272 0.001200 NO Predicted change in Energy=-2.716138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.438872 0.356366 -0.408620 2 8 0 0.800390 -0.692057 -1.134752 3 8 0 1.651203 1.737847 -0.649419 4 6 0 0.330080 -0.979731 1.838009 5 1 0 1.051444 -1.298216 2.590106 6 6 0 -0.295502 -2.002657 1.024954 7 1 0 0.002814 -3.035976 1.185783 8 6 0 -1.660853 -0.276207 -0.117664 9 6 0 -2.652892 -0.015287 -0.983835 10 1 0 -3.082173 0.966035 -1.125736 11 1 0 -3.098732 -0.766903 -1.619119 12 6 0 -1.043025 0.765662 0.744664 13 6 0 -1.495286 2.027902 0.810208 14 1 0 -1.045105 2.790630 1.429335 15 1 0 -2.342155 2.389977 0.244969 16 6 0 0.097948 0.334148 1.581714 17 1 0 0.599232 1.119567 2.154098 18 6 0 -1.135351 -1.648267 0.024468 19 1 0 -1.507337 -2.384168 -0.690237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426225 0.000000 3 O 1.418295 2.619898 0.000000 4 C 2.839352 3.023451 3.913809 0.000000 5 H 3.446752 3.782199 4.480169 1.089701 0.000000 6 C 3.260088 2.753721 4.537020 1.448719 2.181788 7 H 4.014022 3.393371 5.373504 2.181890 2.468108 8 C 3.176964 2.695389 3.912658 2.878092 3.966494 9 C 4.148678 3.522208 4.659458 4.217947 5.304815 10 H 4.617987 4.221806 4.819484 4.920697 6.001759 11 H 4.828756 3.929804 5.456736 4.873784 5.934966 12 C 2.767202 3.009208 3.185511 2.475322 3.471606 13 C 3.590105 4.056004 3.480666 3.665268 4.551585 14 H 3.933683 4.702074 3.563656 4.034076 4.739363 15 H 4.342686 4.612825 4.143925 4.586235 5.533440 16 C 2.400000 2.987593 3.059563 1.358620 2.142573 17 H 2.802677 3.760184 3.057551 2.139956 2.498054 18 C 3.291313 2.450556 4.436753 2.425564 3.389264 19 H 4.033607 2.895935 5.193174 3.426452 4.299686 6 7 8 9 10 6 C 0.000000 7 H 1.087478 0.000000 8 C 2.479998 3.476074 0.000000 9 C 3.679967 4.569965 1.342562 0.000000 10 H 4.604795 5.556651 2.139983 1.080468 0.000000 11 H 4.046765 4.757705 2.136035 1.080409 1.801881 12 C 2.881136 3.967471 1.486880 2.487823 2.774288 13 C 4.210819 5.294168 2.489432 2.955209 2.719127 14 H 4.868370 5.925098 3.489676 4.035039 3.742617 15 H 4.908401 5.985398 2.775646 2.718789 2.110467 16 C 2.434223 3.394635 2.520675 3.777734 4.224067 17 H 3.438575 4.308351 3.495292 4.659488 4.932912 18 C 1.353482 2.137712 1.476111 2.446677 3.456539 19 H 2.134473 2.494967 2.189728 2.647658 3.727416 11 12 13 14 15 11 H 0.000000 12 C 3.487428 0.000000 13 C 4.035294 1.342417 0.000000 14 H 5.115319 2.137585 1.080618 0.000000 15 H 3.743411 2.139120 1.080640 1.801551 0.000000 16 C 4.655793 1.479418 2.449984 2.713687 3.459397 17 H 5.609890 2.192888 2.649172 2.453889 3.729674 18 C 2.707958 2.520766 3.776394 4.656780 4.220475 19 H 2.451715 3.492272 4.660240 5.611130 4.935990 16 17 18 19 16 C 0.000000 17 H 1.093523 0.000000 18 C 2.806424 3.899360 0.000000 19 H 3.889466 4.980365 1.091204 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 1.652180 -0.153699 -0.456688 2 8 0 0.761824 -0.776959 -1.380230 3 8 0 2.331370 1.091010 -0.425724 4 6 0 -0.016235 -1.398037 1.474616 5 1 0 0.494482 -2.069791 2.164081 6 6 0 -0.878948 -1.987069 0.470846 7 1 0 -0.955978 -3.071269 0.436434 8 6 0 -1.493966 0.273085 -0.343921 9 6 0 -2.268908 1.004192 -1.160880 10 1 0 -2.333760 2.081938 -1.120016 11 1 0 -2.886759 0.573237 -1.935361 12 6 0 -0.636210 0.873703 0.711695 13 6 0 -0.645836 2.182657 1.009401 14 1 0 -0.018897 2.625193 1.770220 15 1 0 -1.275041 2.905171 0.509546 16 6 0 0.224159 -0.060861 1.470004 17 1 0 0.910444 0.393250 2.190135 18 6 0 -1.468921 -1.198433 -0.457539 19 1 0 -2.005737 -1.626369 -1.305729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3105461 1.0269512 0.8813706 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 345.6734400406 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001609 0.000609 0.001719 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.674010210275E-03 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008065156 0.000449505 -0.012045118 2 8 0.005076606 0.002435866 -0.002999850 3 8 -0.000029949 -0.000240685 0.000058575 4 6 0.000029964 -0.000372461 0.000068886 5 1 0.000039619 -0.000000024 0.000003549 6 6 0.000164374 0.000037911 0.000022690 7 1 -0.000054342 -0.000068079 0.000006132 8 6 -0.000019122 -0.000018943 0.000051456 9 6 -0.000019610 0.000059869 -0.000115641 10 1 0.000025125 -0.000001543 -0.000048374 11 1 -0.000055256 -0.000017555 0.000029129 12 6 -0.000063205 0.000059607 -0.000023270 13 6 -0.000038838 0.000054216 0.000037028 14 1 -0.000005893 0.000002429 0.000017360 15 1 0.000013462 0.000005969 -0.000017207 16 6 -0.008051279 0.000020621 0.011963095 17 1 0.000011526 0.000078336 -0.000035868 18 6 -0.005107353 -0.002449762 0.003047700 19 1 0.000019015 -0.000035278 -0.000020273 ------------------------------------------------------------------- Cartesian Forces: Max 0.012045118 RMS 0.002963666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013411792 RMS 0.001509176 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -4.22D-06 DEPred=-2.72D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 2.4000D+00 7.1769D-02 Trust test= 1.55D+00 RLast= 2.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00423 0.00618 0.01272 0.01610 0.01789 Eigenvalues --- 0.01879 0.02051 0.02653 0.02705 0.02939 Eigenvalues --- 0.02972 0.02992 0.03099 0.03466 0.03764 Eigenvalues --- 0.08016 0.09170 0.11368 0.11955 0.14443 Eigenvalues --- 0.15473 0.15973 0.15999 0.16002 0.16028 Eigenvalues --- 0.16039 0.16304 0.19623 0.22410 0.24973 Eigenvalues --- 0.25082 0.31194 0.32252 0.32786 0.33696 Eigenvalues --- 0.35383 0.35633 0.35778 0.35904 0.35942 Eigenvalues --- 0.36047 0.36227 0.38748 0.52544 0.57918 Eigenvalues --- 0.61016 0.66041 0.74346 0.907341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.11133685D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61977 -0.54248 -0.32520 0.29774 -0.04983 Iteration 1 RMS(Cart)= 0.00366794 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69517 -0.00041 0.00026 -0.00003 0.00023 2.69540 R2 2.68019 -0.00025 -0.00003 -0.00013 -0.00016 2.68003 R3 4.53534 0.01341 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00710 0.00000 0.00000 0.00000 4.63088 R5 2.05924 0.00003 0.00003 -0.00001 0.00002 2.05926 R6 2.73768 0.00019 0.00006 -0.00011 -0.00005 2.73764 R7 2.56742 0.00041 0.00038 0.00010 0.00047 2.56789 R8 2.05503 0.00005 0.00012 0.00001 0.00013 2.05517 R9 2.55771 0.00025 0.00032 -0.00016 0.00016 2.55787 R10 2.53708 0.00013 0.00015 0.00001 0.00016 2.53723 R11 2.80980 0.00033 -0.00017 0.00022 0.00005 2.80985 R12 2.78944 0.00022 0.00022 -0.00010 0.00013 2.78958 R13 2.04179 -0.00001 -0.00004 0.00000 -0.00005 2.04174 R14 2.04168 0.00002 0.00003 0.00001 0.00005 2.04172 R15 2.53680 0.00007 0.00003 0.00003 0.00006 2.53686 R16 2.79570 0.00020 0.00038 -0.00007 0.00031 2.79601 R17 2.04207 0.00001 0.00004 -0.00002 0.00002 2.04209 R18 2.04211 0.00000 -0.00001 0.00000 -0.00001 2.04210 R19 2.06646 0.00004 0.00007 0.00002 0.00009 2.06655 R20 2.06208 0.00003 0.00015 -0.00001 0.00014 2.06222 A1 2.34145 0.00037 -0.00099 0.00039 -0.00060 2.34085 A2 1.73685 -0.00149 -0.00076 -0.00041 -0.00116 1.73569 A3 1.80643 0.00064 0.00026 0.00045 0.00073 1.80717 A4 1.98190 0.00059 0.00057 0.00039 0.00095 1.98285 A5 2.05651 0.00000 0.00002 0.00011 0.00012 2.05663 A6 2.12462 0.00000 0.00026 -0.00014 0.00012 2.12474 A7 2.09808 0.00001 -0.00028 0.00001 -0.00026 2.09782 A8 2.05949 0.00001 0.00012 0.00019 0.00031 2.05980 A9 2.09200 0.00016 -0.00008 0.00006 -0.00002 2.09197 A10 2.12743 -0.00014 -0.00001 -0.00022 -0.00023 2.12720 A11 2.14721 -0.00004 0.00007 0.00005 0.00012 2.14733 A12 2.10113 -0.00004 0.00011 0.00000 0.00011 2.10124 A13 2.03482 0.00008 -0.00018 -0.00004 -0.00022 2.03460 A14 2.15894 0.00002 0.00011 0.00002 0.00013 2.15907 A15 2.15205 0.00000 0.00001 -0.00001 0.00000 2.15206 A16 1.97215 -0.00002 -0.00012 -0.00001 -0.00013 1.97202 A17 2.14979 -0.00001 0.00014 0.00010 0.00024 2.15003 A18 2.03110 0.00007 -0.00011 -0.00010 -0.00021 2.03088 A19 2.10187 -0.00006 -0.00003 0.00000 -0.00003 2.10184 A20 2.15471 0.00000 -0.00001 0.00001 0.00000 2.15471 A21 2.15739 0.00000 -0.00003 -0.00001 -0.00003 2.15736 A22 1.97106 0.00000 0.00003 0.00000 0.00003 1.97110 A23 1.64079 -0.00017 0.00063 0.00029 0.00091 1.64170 A24 1.52977 -0.00012 -0.00029 0.00028 -0.00001 1.52975 A25 1.74296 0.00013 -0.00161 -0.00007 -0.00168 1.74127 A26 2.11832 -0.00011 0.00028 -0.00016 0.00013 2.11845 A27 2.11476 0.00010 0.00059 0.00003 0.00062 2.11537 A28 2.02662 0.00004 -0.00059 0.00001 -0.00058 2.02603 A29 1.53247 0.00057 -0.00003 -0.00015 -0.00017 1.53230 A30 1.44342 0.00043 -0.00079 -0.00059 -0.00138 1.44204 A31 1.79528 -0.00080 -0.00101 0.00093 -0.00008 1.79520 A32 2.13585 -0.00017 0.00042 0.00011 0.00052 2.13637 A33 2.11659 0.00004 -0.00020 -0.00014 -0.00035 2.11625 A34 2.02910 0.00011 -0.00009 0.00002 -0.00007 2.02903 D1 -2.04491 0.00040 0.00293 0.00055 0.00350 -2.04142 D2 0.04104 -0.00011 0.00176 0.00105 0.00280 0.04384 D3 0.97766 -0.00001 -0.00129 -0.00096 -0.00225 0.97541 D4 -1.13930 0.00011 -0.00156 -0.00082 -0.00237 -1.14167 D5 3.11744 0.00008 -0.00084 -0.00087 -0.00171 3.11573 D6 -2.86114 -0.00007 -0.00272 -0.00050 -0.00321 -2.86436 D7 1.30508 0.00004 -0.00299 -0.00035 -0.00333 1.30174 D8 -0.72137 0.00001 -0.00227 -0.00041 -0.00267 -0.72404 D9 -1.06183 0.00014 -0.00170 -0.00098 -0.00269 -1.06452 D10 1.08552 -0.00018 -0.00118 -0.00076 -0.00194 1.08357 D11 3.09890 0.00004 -0.00140 -0.00088 -0.00228 3.09662 D12 -0.02698 0.00022 0.00142 0.00101 0.00242 -0.02455 D13 -3.07129 0.00001 0.00111 0.00070 0.00181 -3.06948 D14 3.02058 0.00030 0.00138 0.00075 0.00213 3.02271 D15 -0.02374 0.00009 0.00108 0.00045 0.00152 -0.02222 D16 1.77065 0.00017 -0.00071 -0.00049 -0.00119 1.76946 D17 -2.94715 -0.00009 -0.00065 0.00001 -0.00064 -2.94780 D18 -0.04571 0.00010 0.00068 -0.00059 0.00009 -0.04562 D19 -1.27315 0.00009 -0.00065 -0.00024 -0.00089 -1.27404 D20 0.29223 -0.00017 -0.00060 0.00026 -0.00034 0.29189 D21 -3.08951 0.00002 0.00073 -0.00034 0.00039 -3.08912 D22 1.17756 0.00087 -0.00082 -0.00038 -0.00120 1.17636 D23 -0.21750 -0.00004 0.00021 0.00043 0.00064 -0.21686 D24 2.98799 0.00028 -0.00204 0.00060 -0.00144 2.98655 D25 -1.86286 0.00063 -0.00114 -0.00072 -0.00187 -1.86472 D26 3.02526 -0.00027 -0.00011 0.00009 -0.00002 3.02524 D27 -0.05243 0.00005 -0.00236 0.00026 -0.00211 -0.05454 D28 -0.00007 0.00011 0.00133 0.00051 0.00184 0.00176 D29 3.13126 0.00012 0.00162 0.00049 0.00211 3.13337 D30 3.13362 -0.00002 0.00250 0.00057 0.00307 3.13668 D31 -0.01823 -0.00001 0.00279 0.00055 0.00334 -0.01489 D32 0.09794 -0.00016 0.00339 0.00277 0.00616 0.10410 D33 -3.07480 -0.00026 0.00336 0.00256 0.00592 -3.06888 D34 -3.03603 -0.00004 0.00226 0.00271 0.00497 -3.03106 D35 0.07442 -0.00013 0.00223 0.00251 0.00473 0.07915 D36 1.88803 -0.00081 -0.00234 -0.00141 -0.00375 1.88428 D37 -2.95163 0.00019 -0.00298 -0.00200 -0.00498 -2.95661 D38 0.12907 -0.00011 -0.00084 -0.00217 -0.00300 0.12606 D39 -1.26097 -0.00094 -0.00124 -0.00136 -0.00260 -1.26357 D40 0.18255 0.00007 -0.00188 -0.00195 -0.00383 0.17873 D41 -3.01993 -0.00024 0.00026 -0.00211 -0.00185 -3.02179 D42 -3.13292 -0.00006 -0.00070 -0.00005 -0.00075 -3.13368 D43 0.00063 -0.00007 -0.00038 -0.00054 -0.00092 -0.00028 D44 0.04103 0.00004 -0.00066 0.00016 -0.00050 0.04053 D45 -3.10860 0.00003 -0.00034 -0.00032 -0.00066 -3.10926 D46 1.31776 -0.00008 -0.00058 -0.00125 -0.00183 1.31593 D47 -0.31001 0.00019 -0.00113 -0.00176 -0.00289 -0.31290 D48 3.06023 0.00001 -0.00255 -0.00119 -0.00374 3.05649 D49 -1.85406 -0.00017 -0.00061 -0.00145 -0.00206 -1.85612 D50 2.80135 0.00010 -0.00116 -0.00196 -0.00312 2.79823 D51 -0.11160 -0.00008 -0.00257 -0.00139 -0.00397 -0.11556 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.013889 0.001800 NO RMS Displacement 0.003668 0.001200 NO Predicted change in Energy=-1.155496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.437243 0.357069 -0.410877 2 8 0 0.798966 -0.693865 -1.133787 3 8 0 1.645653 1.738466 -0.655055 4 6 0 0.331333 -0.979909 1.838142 5 1 0 1.054289 -1.298212 2.588801 6 6 0 -0.296385 -2.002935 1.026906 7 1 0 0.000067 -3.036691 1.188848 8 6 0 -1.660303 -0.275894 -0.117594 9 6 0 -2.648962 -0.013951 -0.987441 10 1 0 -3.074823 0.968287 -1.133081 11 1 0 -3.095403 -0.765763 -1.622110 12 6 0 -1.043266 0.765583 0.745821 13 6 0 -1.497212 2.027108 0.814023 14 1 0 -1.047859 2.789212 1.434538 15 1 0 -2.344652 2.389176 0.249648 16 6 0 0.099079 0.334100 1.581305 17 1 0 0.601749 1.120275 2.151522 18 6 0 -1.136749 -1.648544 0.026740 19 1 0 -1.509193 -2.384848 -0.687424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426345 0.000000 3 O 1.418209 2.619599 0.000000 4 C 2.840534 3.022063 3.915741 0.000000 5 H 3.447416 3.779959 4.482602 1.089711 0.000000 6 C 3.262254 2.753553 4.538566 1.448694 2.181851 7 H 4.017735 3.394363 5.376807 2.182125 2.468514 8 C 3.175129 2.693575 3.908433 2.878742 3.967206 9 C 4.143326 3.517372 4.650286 4.218904 5.305931 10 H 4.610196 4.215328 4.806723 4.921945 6.003249 11 H 4.824180 3.925524 5.448299 4.874600 5.935927 12 C 2.767266 3.009441 3.184217 2.475769 3.472112 13 C 3.591718 4.058336 3.481251 3.665317 4.551675 14 H 3.936573 4.705197 3.567279 4.033775 4.739027 15 H 4.343787 4.615341 4.143000 4.586387 5.533649 16 C 2.400000 2.986349 3.060301 1.358870 2.142876 17 H 2.801147 3.758092 3.057576 2.140586 2.499017 18 C 3.292328 2.450556 4.436039 2.425596 3.389327 19 H 4.034361 2.895904 5.191899 3.426350 4.299520 6 7 8 9 10 6 C 0.000000 7 H 1.087548 0.000000 8 C 2.480489 3.476438 0.000000 9 C 3.680797 4.570618 1.342644 0.000000 10 H 4.605803 5.557531 2.140109 1.080444 0.000000 11 H 4.047516 4.758207 2.136130 1.080433 1.801805 12 C 2.881238 3.967632 1.486908 2.487997 2.774633 13 C 4.210529 5.293807 2.489644 2.955964 2.720510 14 H 4.867807 5.924496 3.489853 4.035744 3.743931 15 H 4.908173 5.984967 2.775932 2.719928 2.112822 16 C 2.434232 3.395005 2.520670 3.777741 4.224186 17 H 3.438873 4.309191 3.495004 4.659042 4.932434 18 C 1.353565 2.137709 1.476181 2.446885 3.456750 19 H 2.134406 2.494626 2.189801 2.647686 3.727375 11 12 13 14 15 11 H 0.000000 12 C 3.487605 0.000000 13 C 4.035974 1.342447 0.000000 14 H 5.115992 2.137621 1.080629 0.000000 15 H 3.744428 2.139123 1.080633 1.801573 0.000000 16 C 4.655780 1.479583 2.450131 2.713776 3.459548 17 H 5.609490 2.192687 2.648941 2.453695 3.729412 18 C 2.708198 2.520680 3.776264 4.656552 4.220415 19 H 2.451763 3.492349 4.660455 5.611278 4.936335 16 17 18 19 16 C 0.000000 17 H 1.093570 0.000000 18 C 2.806212 3.899158 0.000000 19 H 3.889261 4.980118 1.091278 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 1.652074 -0.154968 -0.456054 2 8 0 0.760986 -0.777780 -1.379377 3 8 0 2.330288 1.090180 -0.425273 4 6 0 -0.019621 -1.401522 1.472721 5 1 0 0.490348 -2.075628 2.160458 6 6 0 -0.884149 -1.986746 0.468320 7 1 0 -0.965292 -3.070683 0.432876 8 6 0 -1.491656 0.276435 -0.345171 9 6 0 -2.260038 1.010944 -1.165402 10 1 0 -2.318961 2.089068 -1.126194 11 1 0 -2.878234 0.582499 -1.941035 12 6 0 -0.635297 0.873210 0.713793 13 6 0 -0.644794 2.181117 1.016203 14 1 0 -0.019249 2.620533 1.779987 15 1 0 -1.272379 2.905802 0.517468 16 6 0 0.223442 -0.064569 1.470300 17 1 0 0.911252 0.387506 2.190327 18 6 0 -1.471602 -1.195190 -0.459298 19 1 0 -2.008569 -1.620879 -1.308617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3091635 1.0276292 0.8820935 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 345.6826797205 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000822 0.000473 0.000846 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672116985982E-03 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007952404 0.000258151 -0.012046457 2 8 0.005127480 0.002471040 -0.002999471 3 8 0.000001003 -0.000130745 0.000051396 4 6 -0.000045602 -0.000067082 -0.000019570 5 1 0.000011080 0.000019386 -0.000002049 6 6 0.000062968 0.000063076 0.000015747 7 1 -0.000024625 -0.000016671 -0.000006655 8 6 -0.000023520 -0.000032585 -0.000003378 9 6 0.000028800 0.000021174 -0.000009092 10 1 0.000008843 0.000000993 -0.000007609 11 1 -0.000006026 -0.000004470 0.000002704 12 6 -0.000013314 0.000015898 0.000022721 13 6 -0.000014857 -0.000015284 0.000008691 14 1 -0.000006362 -0.000006179 0.000003983 15 1 0.000001219 -0.000003448 0.000001825 16 6 -0.007990232 -0.000111837 0.011930835 17 1 -0.000003968 -0.000007045 0.000012983 18 6 -0.005041617 -0.002437159 0.003013429 19 1 -0.000023672 -0.000017213 0.000029967 ------------------------------------------------------------------- Cartesian Forces: Max 0.012046457 RMS 0.002951363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013391144 RMS 0.001506463 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -1.89D-06 DEPred=-1.16D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 2.4000D+00 5.9920D-02 Trust test= 1.64D+00 RLast= 2.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00266 0.00626 0.01249 0.01609 0.01778 Eigenvalues --- 0.01931 0.02026 0.02170 0.02789 0.02944 Eigenvalues --- 0.02979 0.02993 0.03217 0.03490 0.04097 Eigenvalues --- 0.08298 0.09164 0.11230 0.12102 0.14132 Eigenvalues --- 0.15537 0.15980 0.15996 0.16011 0.16029 Eigenvalues --- 0.16045 0.16162 0.19603 0.22380 0.24967 Eigenvalues --- 0.25220 0.31305 0.32306 0.32788 0.33722 Eigenvalues --- 0.35404 0.35651 0.35765 0.35904 0.35943 Eigenvalues --- 0.36062 0.36181 0.38771 0.51410 0.58114 Eigenvalues --- 0.60887 0.66571 0.77919 0.890031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.66436699D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01389 -1.30297 0.10357 0.34883 -0.16333 Iteration 1 RMS(Cart)= 0.00377376 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69540 -0.00047 -0.00002 -0.00004 -0.00005 2.69535 R2 2.68003 -0.00014 -0.00026 -0.00002 -0.00027 2.67975 R3 4.53534 0.01339 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00710 0.00000 0.00000 0.00000 4.63088 R5 2.05926 0.00000 0.00001 0.00000 0.00001 2.05926 R6 2.73764 0.00017 -0.00013 0.00001 -0.00012 2.73752 R7 2.56789 0.00007 0.00027 -0.00010 0.00018 2.56807 R8 2.05517 0.00001 0.00009 -0.00002 0.00007 2.05524 R9 2.55787 0.00015 0.00002 0.00004 0.00007 2.55793 R10 2.53723 -0.00001 0.00002 0.00000 0.00002 2.53725 R11 2.80985 0.00026 0.00008 -0.00010 -0.00003 2.80982 R12 2.78958 0.00011 -0.00002 0.00000 -0.00002 2.78956 R13 2.04174 0.00000 -0.00004 0.00001 -0.00002 2.04172 R14 2.04172 0.00000 0.00002 0.00001 0.00003 2.04175 R15 2.53686 -0.00002 -0.00006 0.00002 -0.00003 2.53683 R16 2.79601 0.00008 0.00000 0.00013 0.00013 2.79614 R17 2.04209 0.00000 -0.00001 -0.00001 -0.00002 2.04208 R18 2.04210 0.00000 -0.00002 0.00000 -0.00002 2.04208 R19 2.06655 0.00000 0.00005 -0.00003 0.00003 2.06657 R20 2.06222 0.00000 0.00006 0.00000 0.00006 2.06228 A1 2.34085 0.00038 0.00038 0.00005 0.00043 2.34129 A2 1.73569 -0.00146 -0.00058 0.00025 -0.00033 1.73536 A3 1.80717 0.00062 0.00054 0.00013 0.00066 1.80782 A4 1.98285 0.00055 0.00048 -0.00031 0.00017 1.98302 A5 2.05663 -0.00002 0.00019 0.00000 0.00019 2.05682 A6 2.12474 -0.00004 -0.00008 0.00001 -0.00007 2.12467 A7 2.09782 0.00006 -0.00012 0.00000 -0.00012 2.09769 A8 2.05980 -0.00002 0.00033 -0.00005 0.00028 2.06008 A9 2.09197 0.00016 0.00002 0.00001 0.00003 2.09200 A10 2.12720 -0.00012 -0.00029 0.00002 -0.00027 2.12693 A11 2.14733 -0.00006 0.00005 -0.00012 -0.00007 2.14726 A12 2.10124 -0.00002 0.00007 0.00016 0.00023 2.10147 A13 2.03460 0.00008 -0.00011 -0.00004 -0.00016 2.03443 A14 2.15907 0.00000 0.00007 -0.00003 0.00004 2.15911 A15 2.15206 0.00000 -0.00001 0.00001 -0.00001 2.15205 A16 1.97202 0.00000 -0.00006 0.00002 -0.00004 1.97198 A17 2.15003 -0.00006 0.00013 -0.00013 0.00001 2.15004 A18 2.03088 0.00010 -0.00012 -0.00002 -0.00014 2.03074 A19 2.10184 -0.00004 -0.00002 0.00013 0.00011 2.10195 A20 2.15471 0.00000 -0.00001 0.00001 0.00000 2.15471 A21 2.15736 0.00000 -0.00003 0.00000 -0.00004 2.15732 A22 1.97110 0.00000 0.00004 -0.00001 0.00004 1.97113 A23 1.64170 -0.00019 0.00041 0.00013 0.00054 1.64225 A24 1.52975 -0.00010 0.00011 0.00012 0.00023 1.52998 A25 1.74127 0.00017 -0.00047 -0.00013 -0.00060 1.74067 A26 2.11845 -0.00013 0.00000 -0.00014 -0.00014 2.11831 A27 2.11537 0.00007 0.00028 -0.00007 0.00021 2.11558 A28 2.02603 0.00010 -0.00030 0.00018 -0.00012 2.02591 A29 1.53230 0.00055 -0.00027 -0.00008 -0.00036 1.53194 A30 1.44204 0.00046 -0.00081 0.00007 -0.00074 1.44130 A31 1.79520 -0.00079 0.00064 -0.00005 0.00060 1.79579 A32 2.13637 -0.00024 0.00029 0.00002 0.00030 2.13667 A33 2.11625 0.00009 -0.00026 -0.00002 -0.00028 2.11597 A34 2.02903 0.00013 0.00000 0.00001 0.00001 2.02904 D1 -2.04142 0.00038 0.00142 0.00097 0.00238 -2.03904 D2 0.04384 -0.00012 0.00182 0.00151 0.00333 0.04718 D3 0.97541 -0.00001 -0.00149 -0.00129 -0.00278 0.97264 D4 -1.14167 0.00013 -0.00149 -0.00116 -0.00265 -1.14432 D5 3.11573 0.00004 -0.00119 -0.00135 -0.00254 3.11319 D6 -2.86436 -0.00006 -0.00108 -0.00102 -0.00210 -2.86646 D7 1.30174 0.00008 -0.00109 -0.00088 -0.00198 1.29977 D8 -0.72404 -0.00001 -0.00079 -0.00108 -0.00187 -0.72591 D9 -1.06452 0.00019 -0.00180 -0.00140 -0.00319 -1.06771 D10 1.08357 -0.00021 -0.00135 -0.00138 -0.00272 1.08085 D11 3.09662 0.00004 -0.00152 -0.00135 -0.00287 3.09375 D12 -0.02455 0.00022 0.00157 0.00032 0.00188 -0.02267 D13 -3.06948 0.00000 0.00097 0.00056 0.00153 -3.06795 D14 3.02271 0.00030 0.00139 0.00041 0.00180 3.02451 D15 -0.02222 0.00009 0.00080 0.00065 0.00145 -0.02077 D16 1.76946 0.00018 -0.00063 0.00004 -0.00059 1.76887 D17 -2.94780 -0.00007 -0.00025 0.00025 0.00000 -2.94780 D18 -0.04562 0.00009 -0.00039 0.00013 -0.00027 -0.04589 D19 -1.27404 0.00009 -0.00046 -0.00005 -0.00052 -1.27456 D20 0.29189 -0.00016 -0.00009 0.00016 0.00007 0.29196 D21 -3.08912 0.00000 -0.00022 0.00003 -0.00019 -3.08932 D22 1.17636 0.00089 -0.00052 -0.00011 -0.00064 1.17572 D23 -0.21686 -0.00005 0.00067 -0.00014 0.00053 -0.21633 D24 2.98655 0.00030 0.00003 -0.00022 -0.00019 2.98636 D25 -1.86472 0.00066 -0.00117 0.00014 -0.00104 -1.86576 D26 3.02524 -0.00028 0.00002 0.00011 0.00013 3.02537 D27 -0.05454 0.00008 -0.00062 0.00003 -0.00059 -0.05513 D28 0.00176 0.00008 0.00122 -0.00006 0.00116 0.00292 D29 3.13337 0.00008 0.00127 -0.00026 0.00101 3.13438 D30 3.13668 -0.00006 0.00178 0.00011 0.00189 3.13857 D31 -0.01489 -0.00007 0.00183 -0.00009 0.00174 -0.01315 D32 0.10410 -0.00018 0.00404 0.00242 0.00646 0.11056 D33 -3.06888 -0.00028 0.00379 0.00201 0.00580 -3.06308 D34 -3.03106 -0.00003 0.00350 0.00226 0.00575 -3.02530 D35 0.07915 -0.00014 0.00325 0.00185 0.00510 0.08425 D36 1.88428 -0.00080 -0.00233 -0.00125 -0.00358 1.88070 D37 -2.95661 0.00021 -0.00326 -0.00130 -0.00456 -2.96117 D38 0.12606 -0.00013 -0.00266 -0.00123 -0.00389 0.12218 D39 -1.26357 -0.00094 -0.00181 -0.00109 -0.00289 -1.26646 D40 0.17873 0.00007 -0.00273 -0.00115 -0.00388 0.17485 D41 -3.02179 -0.00026 -0.00213 -0.00107 -0.00320 -3.02499 D42 -3.13368 -0.00006 -0.00058 -0.00039 -0.00097 -3.13464 D43 -0.00028 -0.00005 -0.00069 0.00026 -0.00043 -0.00072 D44 0.04053 0.00005 -0.00032 0.00004 -0.00028 0.04025 D45 -3.10926 0.00005 -0.00044 0.00069 0.00025 -3.10901 D46 1.31593 -0.00010 -0.00146 -0.00121 -0.00266 1.31327 D47 -0.31290 0.00019 -0.00200 -0.00144 -0.00344 -0.31634 D48 3.05649 0.00004 -0.00194 -0.00129 -0.00323 3.05326 D49 -1.85612 -0.00020 -0.00169 -0.00161 -0.00330 -1.85942 D50 2.79823 0.00008 -0.00224 -0.00184 -0.00408 2.79415 D51 -0.11556 -0.00006 -0.00218 -0.00169 -0.00387 -0.11943 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013059 0.001800 NO RMS Displacement 0.003774 0.001200 NO Predicted change in Energy=-4.338359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.435640 0.356785 -0.413640 2 8 0 0.798366 -0.696929 -1.133328 3 8 0 1.641869 1.737821 -0.660857 4 6 0 0.332553 -0.979521 1.838013 5 1 0 1.056810 -1.297486 2.587566 6 6 0 -0.297198 -2.002730 1.028700 7 1 0 -0.002443 -3.036830 1.191802 8 6 0 -1.659473 -0.275383 -0.117786 9 6 0 -2.644921 -0.012310 -0.990943 10 1 0 -3.067913 0.970735 -1.139371 11 1 0 -3.091289 -0.763972 -1.625870 12 6 0 -1.043414 0.765665 0.746818 13 6 0 -1.499839 2.026107 0.818092 14 1 0 -1.051738 2.787685 1.440140 15 1 0 -2.348539 2.387603 0.255264 16 6 0 0.100428 0.334481 1.580529 17 1 0 0.604280 1.121045 2.149189 18 6 0 -1.137935 -1.648561 0.028722 19 1 0 -1.511673 -2.385539 -0.684116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426318 0.000000 3 O 1.418064 2.619682 0.000000 4 C 2.841207 3.020879 3.916964 0.000000 5 H 3.447805 3.777898 4.484153 1.089715 0.000000 6 C 3.263493 2.753134 4.539417 1.448631 2.181918 7 H 4.020218 3.394505 5.378978 2.182277 2.468905 8 C 3.172836 2.692582 3.904712 2.879084 3.967595 9 C 4.137691 3.513574 4.642034 4.219459 5.306619 10 H 4.602782 4.210611 4.795773 4.922548 6.004017 11 H 4.818577 3.921289 5.439945 4.875207 5.936699 12 C 2.767590 3.011027 3.183926 2.475816 3.472158 13 C 3.594556 4.062599 3.484355 3.664928 4.551237 14 H 3.941171 4.710431 3.573783 4.033163 4.738268 15 H 4.346454 4.620123 4.145461 4.585943 5.533165 16 C 2.400000 2.985959 3.060918 1.358963 2.142919 17 H 2.800598 3.757343 3.058327 2.140804 2.499250 18 C 3.292473 2.450556 4.435133 2.425589 3.389371 19 H 4.034867 2.896459 5.191095 3.426251 4.299403 6 7 8 9 10 6 C 0.000000 7 H 1.087587 0.000000 8 C 2.480716 3.476544 0.000000 9 C 3.681377 4.571082 1.342654 0.000000 10 H 4.606397 5.558062 2.140129 1.080431 0.000000 11 H 4.048236 4.758795 2.136150 1.080450 1.801786 12 C 2.881025 3.967443 1.486892 2.487947 2.774592 13 C 4.209778 5.292938 2.489621 2.956175 2.721090 14 H 4.866898 5.923485 3.489823 4.035886 3.744349 15 H 4.907264 5.983791 2.775874 2.720378 2.114243 16 C 2.434169 3.395207 2.520607 3.777522 4.223868 17 H 3.438914 4.309598 3.494820 4.658566 4.931757 18 C 1.353600 2.137613 1.476171 2.447047 3.456872 19 H 2.134299 2.494198 2.189825 2.647755 3.727427 11 12 13 14 15 11 H 0.000000 12 C 3.487582 0.000000 13 C 4.036113 1.342430 0.000000 14 H 5.116098 2.137600 1.080620 0.000000 15 H 3.744699 2.139080 1.080624 1.801580 0.000000 16 C 4.655604 1.479651 2.450257 2.713928 3.459636 17 H 5.609064 2.192678 2.649202 2.454147 3.729647 18 C 2.708462 2.520531 3.775879 4.656158 4.219894 19 H 2.451850 3.492409 4.660407 5.611262 4.936159 16 17 18 19 16 C 0.000000 17 H 1.093583 0.000000 18 C 2.806083 3.899027 0.000000 19 H 3.889216 4.980062 1.091310 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 1.652066 -0.154139 -0.454933 2 8 0 0.762505 -0.779627 -1.377878 3 8 0 2.328463 1.091853 -0.424950 4 6 0 -0.021028 -1.402727 1.472303 5 1 0 0.488894 -2.077351 2.159574 6 6 0 -0.885730 -1.986903 0.467535 7 1 0 -0.968745 -3.070740 0.432160 8 6 0 -1.489496 0.277025 -0.347356 9 6 0 -2.252454 1.012759 -1.171558 10 1 0 -2.308121 2.091108 -1.134190 11 1 0 -2.868995 0.585127 -1.948977 12 6 0 -0.636365 0.872636 0.714841 13 6 0 -0.649256 2.179635 1.020958 14 1 0 -0.026681 2.618081 1.787707 15 1 0 -1.277245 2.904404 0.522875 16 6 0 0.222381 -0.065741 1.470732 17 1 0 0.910166 0.385937 2.191055 18 6 0 -1.471649 -1.194692 -0.460545 19 1 0 -2.008506 -1.620091 -1.310120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3078302 1.0281415 0.8828229 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 345.6892512834 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000272 0.000673 -0.000002 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.671128404178E-03 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007922836 0.000122193 -0.011991017 2 8 0.005122447 0.002479807 -0.003034031 3 8 0.000009608 -0.000027299 0.000024730 4 6 -0.000049292 0.000068004 -0.000034801 5 1 -0.000001597 0.000013353 -0.000006338 6 6 0.000009784 0.000033778 0.000001828 7 1 -0.000000209 0.000009964 -0.000003689 8 6 -0.000010629 -0.000045032 -0.000026011 9 6 0.000030233 -0.000002053 0.000001480 10 1 -0.000006483 0.000003108 0.000012169 11 1 0.000013296 0.000001430 -0.000007285 12 6 0.000027028 -0.000004117 0.000051077 13 6 -0.000015546 -0.000025960 0.000025871 14 1 0.000006131 -0.000001521 -0.000012768 15 1 -0.000000443 -0.000001107 0.000002290 16 6 -0.007972767 -0.000133539 0.011936280 17 1 -0.000008451 -0.000033977 0.000017954 18 6 -0.005040909 -0.002454073 0.003005720 19 1 -0.000035037 -0.000002959 0.000036542 ------------------------------------------------------------------- Cartesian Forces: Max 0.011991017 RMS 0.002946050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013373091 RMS 0.001504935 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -9.89D-07 DEPred=-4.34D-07 R= 2.28D+00 Trust test= 2.28D+00 RLast= 1.98D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00609 0.01240 0.01615 0.01698 Eigenvalues --- 0.01844 0.02038 0.02092 0.02820 0.02941 Eigenvalues --- 0.02983 0.03021 0.03275 0.03401 0.03837 Eigenvalues --- 0.08314 0.09143 0.11230 0.11977 0.14525 Eigenvalues --- 0.15334 0.15980 0.16003 0.16020 0.16028 Eigenvalues --- 0.16043 0.16653 0.19737 0.22424 0.24964 Eigenvalues --- 0.25154 0.31324 0.32420 0.32805 0.33887 Eigenvalues --- 0.35410 0.35652 0.35783 0.35905 0.35945 Eigenvalues --- 0.36083 0.36274 0.38804 0.51659 0.58534 Eigenvalues --- 0.61434 0.66996 0.86419 0.893971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.62084046D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.50939 -1.92773 0.27007 0.23645 -0.08818 Iteration 1 RMS(Cart)= 0.00474529 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69535 -0.00047 -0.00018 -0.00002 -0.00019 2.69516 R2 2.67975 -0.00003 -0.00030 0.00003 -0.00027 2.67948 R3 4.53534 0.01337 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00710 0.00000 0.00000 0.00000 4.63088 R5 2.05926 -0.00001 -0.00001 0.00000 0.00000 2.05926 R6 2.73752 0.00020 -0.00016 0.00006 -0.00010 2.73741 R7 2.56807 -0.00004 -0.00005 0.00004 -0.00001 2.56806 R8 2.05524 -0.00001 0.00003 -0.00001 0.00002 2.05526 R9 2.55793 0.00013 0.00004 -0.00001 0.00003 2.55796 R10 2.53725 -0.00003 -0.00001 -0.00001 -0.00003 2.53722 R11 2.80982 0.00028 0.00003 0.00010 0.00013 2.80995 R12 2.78956 0.00008 -0.00009 -0.00003 -0.00013 2.78943 R13 2.04172 0.00000 0.00000 0.00001 0.00001 2.04173 R14 2.04175 0.00000 0.00003 -0.00001 0.00002 2.04177 R15 2.53683 -0.00002 0.00001 -0.00009 -0.00008 2.53674 R16 2.79614 0.00003 0.00010 -0.00023 -0.00014 2.79600 R17 2.04208 -0.00001 -0.00003 -0.00001 -0.00004 2.04203 R18 2.04208 0.00000 -0.00001 -0.00001 -0.00002 2.04207 R19 2.06657 -0.00002 -0.00001 -0.00005 -0.00006 2.06652 R20 2.06228 -0.00001 0.00001 -0.00001 0.00000 2.06228 A1 2.34129 0.00036 0.00093 -0.00008 0.00085 2.34214 A2 1.73536 -0.00144 -0.00001 0.00034 0.00033 1.73569 A3 1.80782 0.00061 0.00069 -0.00002 0.00066 1.80848 A4 1.98302 0.00054 -0.00010 -0.00034 -0.00045 1.98258 A5 2.05682 -0.00004 0.00022 -0.00012 0.00011 2.05693 A6 2.12467 -0.00004 -0.00020 0.00007 -0.00013 2.12454 A7 2.09769 0.00009 -0.00002 0.00003 0.00001 2.09770 A8 2.06008 -0.00004 0.00024 -0.00011 0.00013 2.06021 A9 2.09200 0.00016 0.00007 0.00001 0.00008 2.09208 A10 2.12693 -0.00010 -0.00029 0.00010 -0.00019 2.12673 A11 2.14726 -0.00005 -0.00014 0.00003 -0.00011 2.14716 A12 2.10147 -0.00003 0.00028 -0.00002 0.00026 2.10173 A13 2.03443 0.00009 -0.00014 0.00000 -0.00015 2.03428 A14 2.15911 0.00000 -0.00001 0.00000 0.00000 2.15911 A15 2.15205 0.00000 0.00000 -0.00003 -0.00003 2.15202 A16 1.97198 0.00001 0.00001 0.00003 0.00004 1.97202 A17 2.15004 -0.00005 -0.00010 0.00011 0.00001 2.15005 A18 2.03074 0.00011 -0.00012 0.00003 -0.00010 2.03065 A19 2.10195 -0.00006 0.00020 -0.00013 0.00007 2.10203 A20 2.15471 0.00000 0.00002 -0.00004 -0.00002 2.15469 A21 2.15732 0.00000 -0.00003 0.00001 -0.00001 2.15731 A22 1.97113 0.00000 0.00001 0.00002 0.00004 1.97117 A23 1.64225 -0.00020 0.00038 -0.00005 0.00034 1.64259 A24 1.52998 -0.00009 0.00043 0.00007 0.00050 1.53048 A25 1.74067 0.00017 -0.00004 -0.00008 -0.00013 1.74055 A26 2.11831 -0.00014 -0.00030 -0.00012 -0.00042 2.11789 A27 2.11558 0.00006 -0.00007 0.00012 0.00005 2.11563 A28 2.02591 0.00011 0.00018 0.00001 0.00020 2.02611 A29 1.53194 0.00054 -0.00044 -0.00010 -0.00053 1.53141 A30 1.44130 0.00046 -0.00053 -0.00001 -0.00055 1.44075 A31 1.79579 -0.00079 0.00115 -0.00002 0.00113 1.79692 A32 2.13667 -0.00027 0.00017 -0.00003 0.00014 2.13681 A33 2.11597 0.00012 -0.00023 0.00007 -0.00016 2.11581 A34 2.02904 0.00013 0.00006 -0.00004 0.00002 2.02906 D1 -2.03904 0.00038 0.00174 0.00049 0.00223 -2.03681 D2 0.04718 -0.00013 0.00348 0.00081 0.00429 0.05147 D3 0.97264 0.00000 -0.00295 -0.00074 -0.00369 0.96895 D4 -1.14432 0.00015 -0.00267 -0.00062 -0.00329 -1.14762 D5 3.11319 0.00004 -0.00294 -0.00064 -0.00358 3.10961 D6 -2.86646 -0.00007 -0.00150 -0.00065 -0.00215 -2.86861 D7 1.29977 0.00008 -0.00122 -0.00053 -0.00175 1.29801 D8 -0.72591 -0.00002 -0.00149 -0.00055 -0.00204 -0.72795 D9 -1.06771 0.00022 -0.00328 -0.00079 -0.00407 -1.07178 D10 1.08085 -0.00021 -0.00295 -0.00080 -0.00375 1.07710 D11 3.09375 0.00004 -0.00304 -0.00084 -0.00388 3.08987 D12 -0.02267 0.00021 0.00161 0.00032 0.00192 -0.02075 D13 -3.06795 0.00000 0.00143 0.00032 0.00175 -3.06620 D14 3.02451 0.00030 0.00162 0.00020 0.00182 3.02633 D15 -0.02077 0.00009 0.00144 0.00021 0.00165 -0.01912 D16 1.76887 0.00018 -0.00034 -0.00001 -0.00035 1.76852 D17 -2.94780 -0.00007 0.00038 0.00003 0.00041 -2.94739 D18 -0.04589 0.00009 -0.00052 0.00009 -0.00044 -0.04632 D19 -1.27456 0.00009 -0.00038 0.00012 -0.00026 -1.27482 D20 0.29196 -0.00016 0.00034 0.00016 0.00050 0.29246 D21 -3.08932 0.00000 -0.00056 0.00022 -0.00034 -3.08966 D22 1.17572 0.00089 -0.00046 0.00013 -0.00033 1.17539 D23 -0.21633 -0.00005 0.00049 0.00021 0.00070 -0.21563 D24 2.98636 0.00031 0.00060 0.00005 0.00065 2.98701 D25 -1.86576 0.00067 -0.00068 0.00016 -0.00053 -1.86629 D26 3.02537 -0.00027 0.00027 0.00023 0.00050 3.02587 D27 -0.05513 0.00009 0.00038 0.00008 0.00046 -0.05467 D28 0.00292 0.00007 0.00073 -0.00050 0.00023 0.00316 D29 3.13438 0.00006 0.00039 -0.00026 0.00012 3.13451 D30 3.13857 -0.00009 0.00110 -0.00019 0.00091 3.13948 D31 -0.01315 -0.00009 0.00076 0.00004 0.00080 -0.01236 D32 0.11056 -0.00019 0.00668 0.00128 0.00797 0.11852 D33 -3.06308 -0.00029 0.00587 0.00153 0.00740 -3.05568 D34 -3.02530 -0.00004 0.00633 0.00099 0.00731 -3.01799 D35 0.08425 -0.00014 0.00551 0.00124 0.00675 0.09100 D36 1.88070 -0.00079 -0.00349 -0.00111 -0.00460 1.87611 D37 -2.96117 0.00022 -0.00440 -0.00123 -0.00563 -2.96680 D38 0.12218 -0.00012 -0.00452 -0.00108 -0.00560 0.11658 D39 -1.26646 -0.00093 -0.00315 -0.00082 -0.00396 -1.27043 D40 0.17485 0.00008 -0.00406 -0.00094 -0.00500 0.16985 D41 -3.02499 -0.00027 -0.00418 -0.00079 -0.00496 -3.02995 D42 -3.13464 -0.00004 -0.00087 0.00094 0.00007 -3.13458 D43 -0.00072 -0.00005 -0.00023 -0.00002 -0.00025 -0.00096 D44 0.04025 0.00006 -0.00002 0.00067 0.00066 0.04090 D45 -3.10901 0.00005 0.00063 -0.00028 0.00034 -3.10867 D46 1.31327 -0.00011 -0.00320 -0.00091 -0.00410 1.30917 D47 -0.31634 0.00019 -0.00391 -0.00089 -0.00481 -0.32115 D48 3.05326 0.00004 -0.00302 -0.00097 -0.00399 3.04927 D49 -1.85942 -0.00021 -0.00400 -0.00066 -0.00465 -1.86408 D50 2.79415 0.00009 -0.00471 -0.00064 -0.00536 2.78880 D51 -0.11943 -0.00005 -0.00382 -0.00072 -0.00454 -0.12397 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014819 0.001800 NO RMS Displacement 0.004746 0.001200 NO Predicted change in Energy=-3.223740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.433439 0.355767 -0.417247 2 8 0 0.797964 -0.701433 -1.133199 3 8 0 1.637757 1.736279 -0.668116 4 6 0 0.333900 -0.978634 1.837755 5 1 0 1.059617 -1.296212 2.586056 6 6 0 -0.298165 -2.002185 1.030777 7 1 0 -0.005061 -3.036531 1.195355 8 6 0 -1.658340 -0.274713 -0.118119 9 6 0 -2.639773 -0.010227 -0.995341 10 1 0 -3.060071 0.973608 -1.146198 11 1 0 -3.085165 -0.761445 -1.631493 12 6 0 -1.043723 0.765799 0.748268 13 6 0 -1.503440 2.024764 0.823559 14 1 0 -1.056379 2.785913 1.446842 15 1 0 -2.353869 2.385464 0.262848 16 6 0 0.102068 0.335265 1.579508 17 1 0 0.607330 1.122067 2.146527 18 6 0 -1.139314 -1.648494 0.030954 19 1 0 -1.515205 -2.386385 -0.679808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426215 0.000000 3 O 1.417919 2.619923 0.000000 4 C 2.841593 3.019729 3.917932 0.000000 5 H 3.447987 3.775591 4.485520 1.089714 0.000000 6 C 3.264225 2.752498 4.539840 1.448577 2.181940 7 H 4.022121 3.394068 5.380622 2.182319 2.469069 8 C 3.169556 2.691822 3.900108 2.879231 3.967785 9 C 4.130278 3.509246 4.631914 4.219831 5.307132 10 H 4.593988 4.205991 4.783285 4.922831 6.004468 11 H 4.810440 3.915429 5.428878 4.875741 5.937416 12 C 2.768192 3.014051 3.184072 2.475454 3.471800 13 C 3.598668 4.069093 3.489332 3.663989 4.550225 14 H 3.947104 4.717709 3.582338 4.032059 4.736982 15 H 4.350391 4.627303 4.149845 4.584931 5.532081 16 C 2.400000 2.986267 3.061535 1.358958 2.142839 17 H 2.800466 3.757405 3.059616 2.140806 2.499165 18 C 3.291961 2.450556 4.433680 2.425614 3.389387 19 H 4.035200 2.897478 5.190151 3.426234 4.299309 6 7 8 9 10 6 C 0.000000 7 H 1.087598 0.000000 8 C 2.480765 3.476519 0.000000 9 C 3.681872 4.571583 1.342640 0.000000 10 H 4.606809 5.558522 2.140117 1.080435 0.000000 11 H 4.049010 4.759635 2.136126 1.080459 1.801818 12 C 2.880521 3.966916 1.486959 2.487924 2.774499 13 C 4.208556 5.291511 2.489649 2.956491 2.721759 14 H 4.865581 5.921940 3.489827 4.036061 3.744741 15 H 4.905823 5.982015 2.775868 2.721051 2.116004 16 C 2.434124 3.395300 2.520525 3.777156 4.223278 17 H 3.438861 4.309721 3.494693 4.658015 4.930914 18 C 1.353615 2.137523 1.476105 2.447157 3.456937 19 H 2.134221 2.493885 2.189780 2.647704 3.727422 11 12 13 14 15 11 H 0.000000 12 C 3.487581 0.000000 13 C 4.036347 1.342386 0.000000 14 H 5.116235 2.137527 1.080598 0.000000 15 H 3.745178 2.139025 1.080616 1.801577 0.000000 16 C 4.655293 1.479580 2.450209 2.713904 3.459557 17 H 5.608527 2.192722 2.649615 2.454765 3.730029 18 C 2.708675 2.520415 3.775399 4.655704 4.219211 19 H 2.451714 3.492558 4.660310 5.611223 4.935838 16 17 18 19 16 C 0.000000 17 H 1.093553 0.000000 18 C 2.806127 3.899029 0.000000 19 H 3.889403 4.980217 1.091311 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 1.651941 -0.152175 -0.453251 2 8 0 0.765631 -0.782702 -1.375736 3 8 0 2.325573 1.095187 -0.424887 4 6 0 -0.021725 -1.402590 1.472873 5 1 0 0.488477 -2.076858 2.160283 6 6 0 -0.885677 -1.987206 0.467792 7 1 0 -0.969460 -3.071024 0.433335 8 6 0 -1.486854 0.276206 -0.350588 9 6 0 -2.243563 1.012118 -1.180351 10 1 0 -2.297218 2.090643 -1.145086 11 1 0 -2.856446 0.584425 -1.960636 12 6 0 -0.638818 0.871992 0.715678 13 6 0 -0.657562 2.177978 1.025598 14 1 0 -0.038681 2.616525 1.795244 15 1 0 -1.286856 2.901817 0.527826 16 6 0 0.220890 -0.065465 1.471477 17 1 0 0.907870 0.386659 2.192241 18 6 0 -1.470264 -1.195619 -0.461681 19 1 0 -2.006945 -1.621753 -1.311000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3061424 1.0287334 0.8838281 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 345.6975439853 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000042 0.000932 -0.000449 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670368336841E-03 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007943960 0.000038802 -0.011915421 2 8 0.005084243 0.002473428 -0.003085504 3 8 0.000002751 0.000051542 -0.000006073 4 6 0.000000942 0.000077361 -0.000019369 5 1 -0.000004932 -0.000001728 -0.000004635 6 6 -0.000017970 -0.000008434 -0.000010434 7 1 0.000011986 0.000014557 0.000003193 8 6 0.000000276 -0.000002240 -0.000001938 9 6 0.000010183 -0.000002425 0.000005173 10 1 -0.000006957 0.000001844 0.000011920 11 1 0.000015172 0.000003127 -0.000010228 12 6 0.000001893 -0.000019650 -0.000011872 13 6 -0.000000219 0.000007472 -0.000015599 14 1 0.000000740 0.000002285 -0.000000780 15 1 -0.000011374 -0.000002902 0.000014119 16 6 -0.007949730 -0.000131848 0.011983928 17 1 -0.000003285 -0.000022123 0.000012061 18 6 -0.005055344 -0.002481679 0.003031863 19 1 -0.000022334 0.000002611 0.000019598 ------------------------------------------------------------------- Cartesian Forces: Max 0.011983928 RMS 0.002944885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013355711 RMS 0.001503501 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -7.60D-07 DEPred=-3.22D-07 R= 2.36D+00 Trust test= 2.36D+00 RLast= 2.52D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00612 0.01248 0.01572 0.01621 Eigenvalues --- 0.01812 0.02041 0.02161 0.02816 0.02909 Eigenvalues --- 0.02988 0.03002 0.03063 0.03356 0.03606 Eigenvalues --- 0.08037 0.09166 0.11357 0.11855 0.14635 Eigenvalues --- 0.15282 0.15978 0.16003 0.16010 0.16029 Eigenvalues --- 0.16046 0.16570 0.19709 0.22421 0.24960 Eigenvalues --- 0.25147 0.31337 0.32453 0.32793 0.33840 Eigenvalues --- 0.35410 0.35643 0.35783 0.35905 0.35946 Eigenvalues --- 0.36073 0.36252 0.38805 0.52232 0.58868 Eigenvalues --- 0.61265 0.67239 0.77760 0.896971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.54211450D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26106 -0.03551 -0.52292 0.33534 -0.03798 Iteration 1 RMS(Cart)= 0.00160286 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69516 -0.00043 -0.00011 0.00007 -0.00003 2.69512 R2 2.67948 0.00005 -0.00006 0.00005 -0.00001 2.67947 R3 4.53534 0.01336 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00711 0.00000 0.00000 0.00000 4.63088 R5 2.05926 -0.00001 0.00000 0.00000 -0.00001 2.05925 R6 2.73741 0.00024 -0.00003 0.00003 0.00000 2.73741 R7 2.56806 0.00000 -0.00009 -0.00001 -0.00010 2.56796 R8 2.05526 -0.00001 -0.00002 0.00000 -0.00002 2.05524 R9 2.55796 0.00015 -0.00003 0.00002 0.00000 2.55796 R10 2.53722 -0.00002 -0.00005 0.00004 -0.00001 2.53721 R11 2.80995 0.00026 -0.00001 0.00003 0.00003 2.80997 R12 2.78943 0.00012 -0.00007 0.00004 -0.00003 2.78940 R13 2.04173 0.00000 0.00001 0.00001 0.00002 2.04174 R14 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R15 2.53674 0.00001 -0.00006 0.00007 0.00002 2.53676 R16 2.79600 0.00009 -0.00010 0.00012 0.00002 2.79602 R17 2.04203 0.00000 -0.00002 0.00002 0.00000 2.04203 R18 2.04207 0.00000 -0.00001 0.00001 0.00000 2.04207 R19 2.06652 -0.00001 -0.00004 -0.00001 -0.00005 2.06647 R20 2.06228 -0.00001 -0.00002 0.00000 -0.00003 2.06225 A1 2.34214 0.00034 0.00036 -0.00017 0.00019 2.34232 A2 1.73569 -0.00144 0.00025 0.00019 0.00045 1.73614 A3 1.80848 0.00061 0.00014 -0.00010 0.00004 1.80852 A4 1.98258 0.00054 -0.00027 -0.00019 -0.00046 1.98211 A5 2.05693 -0.00005 0.00002 -0.00005 -0.00003 2.05690 A6 2.12454 -0.00002 -0.00006 0.00004 -0.00002 2.12452 A7 2.09770 0.00008 0.00005 0.00001 0.00005 2.09776 A8 2.06021 -0.00006 -0.00001 -0.00007 -0.00007 2.06013 A9 2.09208 0.00016 0.00003 0.00002 0.00005 2.09213 A10 2.12673 -0.00008 -0.00003 0.00005 0.00002 2.12675 A11 2.14716 -0.00006 -0.00008 0.00000 -0.00008 2.14708 A12 2.10173 -0.00004 0.00009 0.00000 0.00009 2.10182 A13 2.03428 0.00010 -0.00001 0.00000 -0.00001 2.03427 A14 2.15911 0.00000 -0.00003 0.00000 -0.00003 2.15908 A15 2.15202 0.00000 -0.00001 0.00000 -0.00001 2.15201 A16 1.97202 0.00001 0.00004 0.00000 0.00004 1.97206 A17 2.15005 -0.00006 -0.00006 0.00002 -0.00004 2.15001 A18 2.03065 0.00010 0.00000 -0.00002 -0.00002 2.03062 A19 2.10203 -0.00005 0.00005 0.00000 0.00005 2.10208 A20 2.15469 0.00000 -0.00001 0.00000 0.00000 2.15468 A21 2.15731 0.00000 0.00000 0.00002 0.00002 2.15732 A22 1.97117 0.00000 0.00001 -0.00002 -0.00001 1.97116 A23 1.64259 -0.00020 0.00001 -0.00016 -0.00015 1.64244 A24 1.53048 -0.00010 0.00019 0.00002 0.00022 1.53070 A25 1.74055 0.00017 0.00020 0.00002 0.00021 1.74076 A26 2.11789 -0.00014 -0.00018 0.00000 -0.00019 2.11770 A27 2.11563 0.00006 -0.00009 0.00001 -0.00009 2.11555 A28 2.02611 0.00011 0.00018 0.00003 0.00021 2.02632 A29 1.53141 0.00055 -0.00014 -0.00004 -0.00018 1.53123 A30 1.44075 0.00044 0.00000 -0.00004 -0.00004 1.44071 A31 1.79692 -0.00079 0.00044 0.00004 0.00048 1.79740 A32 2.13681 -0.00026 -0.00004 0.00002 -0.00002 2.13679 A33 2.11581 0.00012 0.00000 0.00001 0.00001 2.11582 A34 2.02906 0.00012 0.00002 -0.00002 0.00000 2.02906 D1 -2.03681 0.00038 0.00029 0.00010 0.00039 -2.03643 D2 0.05147 -0.00015 0.00109 0.00004 0.00113 0.05260 D3 0.96895 0.00001 -0.00097 -0.00002 -0.00098 0.96796 D4 -1.14762 0.00016 -0.00079 -0.00001 -0.00081 -1.14843 D5 3.10961 0.00006 -0.00102 -0.00005 -0.00107 3.10854 D6 -2.86861 -0.00008 -0.00032 -0.00016 -0.00049 -2.86910 D7 1.29801 0.00006 -0.00015 -0.00016 -0.00031 1.29770 D8 -0.72795 -0.00004 -0.00037 -0.00020 -0.00057 -0.72852 D9 -1.07178 0.00022 -0.00102 -0.00004 -0.00106 -1.07284 D10 1.07710 -0.00020 -0.00103 -0.00001 -0.00104 1.07606 D11 3.08987 0.00004 -0.00103 -0.00004 -0.00107 3.08880 D12 -0.02075 0.00020 0.00030 0.00012 0.00042 -0.02032 D13 -3.06620 0.00000 0.00036 0.00010 0.00046 -3.06574 D14 3.02633 0.00029 0.00032 0.00012 0.00044 3.02677 D15 -0.01912 0.00009 0.00038 0.00010 0.00048 -0.01865 D16 1.76852 0.00018 0.00005 -0.00004 0.00001 1.76853 D17 -2.94739 -0.00007 0.00027 -0.00011 0.00017 -2.94722 D18 -0.04632 0.00009 -0.00017 0.00004 -0.00012 -0.04645 D19 -1.27482 0.00008 0.00002 -0.00003 -0.00001 -1.27483 D20 0.29246 -0.00016 0.00024 -0.00010 0.00015 0.29261 D21 -3.08966 0.00000 -0.00020 0.00005 -0.00015 -3.08980 D22 1.17539 0.00088 0.00002 0.00009 0.00010 1.17550 D23 -0.21563 -0.00005 0.00010 0.00016 0.00026 -0.21537 D24 2.98701 0.00030 0.00045 0.00011 0.00055 2.98757 D25 -1.86629 0.00067 0.00008 0.00007 0.00014 -1.86614 D26 3.02587 -0.00026 0.00016 0.00015 0.00031 3.02618 D27 -0.05467 0.00009 0.00051 0.00009 0.00060 -0.05407 D28 0.00316 0.00006 -0.00019 -0.00024 -0.00043 0.00273 D29 3.13451 0.00006 -0.00034 -0.00028 -0.00062 3.13389 D30 3.13948 -0.00009 -0.00016 -0.00001 -0.00017 3.13931 D31 -0.01236 -0.00009 -0.00031 -0.00005 -0.00036 -0.01272 D32 0.11852 -0.00019 0.00197 0.00074 0.00271 0.12123 D33 -3.05568 -0.00030 0.00172 0.00061 0.00233 -3.05335 D34 -3.01799 -0.00005 0.00194 0.00052 0.00246 -3.01553 D35 0.09100 -0.00015 0.00170 0.00038 0.00208 0.09308 D36 1.87611 -0.00079 -0.00103 -0.00055 -0.00158 1.87452 D37 -2.96680 0.00022 -0.00120 -0.00063 -0.00182 -2.96862 D38 0.11658 -0.00011 -0.00152 -0.00057 -0.00210 0.11448 D39 -1.27043 -0.00093 -0.00101 -0.00034 -0.00134 -1.27177 D40 0.16985 0.00008 -0.00117 -0.00041 -0.00158 0.16827 D41 -3.02995 -0.00025 -0.00150 -0.00036 -0.00185 -3.03181 D42 -3.13458 -0.00005 0.00000 -0.00004 -0.00004 -3.13462 D43 -0.00096 -0.00004 0.00012 0.00033 0.00044 -0.00052 D44 0.04090 0.00005 0.00025 0.00010 0.00035 0.04126 D45 -3.10867 0.00007 0.00037 0.00046 0.00083 -3.10783 D46 1.30917 -0.00009 -0.00117 -0.00033 -0.00150 1.30767 D47 -0.32115 0.00020 -0.00130 -0.00015 -0.00146 -0.32261 D48 3.04927 0.00005 -0.00085 -0.00029 -0.00114 3.04812 D49 -1.86408 -0.00020 -0.00141 -0.00045 -0.00186 -1.86594 D50 2.78880 0.00010 -0.00154 -0.00028 -0.00182 2.78697 D51 -0.12397 -0.00006 -0.00109 -0.00042 -0.00151 -0.12548 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005373 0.001800 NO RMS Displacement 0.001603 0.001200 NO Predicted change in Energy=-9.979510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.432807 0.354962 -0.418393 2 8 0 0.797884 -0.703155 -1.133447 3 8 0 1.636840 1.735312 -0.670349 4 6 0 0.334342 -0.978180 1.837625 5 1 0 1.060462 -1.295672 2.585566 6 6 0 -0.298418 -2.001883 1.031384 7 1 0 -0.005647 -3.036234 1.196454 8 6 0 -1.657956 -0.274444 -0.118248 9 6 0 -2.638110 -0.009490 -0.996748 10 1 0 -3.057812 0.974541 -1.148042 11 1 0 -3.082815 -0.760447 -1.633690 12 6 0 -1.043799 0.765932 0.748654 13 6 0 -1.504735 2.024380 0.825274 14 1 0 -1.058075 2.785445 1.448941 15 1 0 -2.356110 2.384600 0.265691 16 6 0 0.102626 0.335643 1.579167 17 1 0 0.608348 1.122417 2.145769 18 6 0 -1.139724 -1.648421 0.031615 19 1 0 -1.516535 -2.386638 -0.678299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426198 0.000000 3 O 1.417913 2.620006 0.000000 4 C 2.841393 3.019566 3.917841 0.000000 5 H 3.447753 3.775060 4.485539 1.089710 0.000000 6 C 3.264002 2.752283 4.539575 1.448577 2.181919 7 H 4.022075 3.393723 5.380554 2.182264 2.468963 8 C 3.168446 2.691760 3.898669 2.879225 3.967785 9 C 4.127915 3.507979 4.628830 4.219894 5.307229 10 H 4.591506 4.204911 4.779825 4.922808 6.004488 11 H 4.807486 3.913228 5.425125 4.875899 5.937620 12 C 2.768478 3.015347 3.184195 2.475289 3.471652 13 C 3.600390 4.071620 3.491410 3.663663 4.549902 14 H 3.949516 4.720556 3.585630 4.031721 4.736627 15 H 4.352389 4.630281 4.152277 4.584517 5.531653 16 C 2.400000 2.986764 3.061570 1.358905 2.142773 17 H 2.800651 3.757911 3.060059 2.140687 2.498997 18 C 3.291499 2.450556 4.433025 2.425648 3.389383 19 H 4.035163 2.897898 5.189828 3.426277 4.299295 6 7 8 9 10 6 C 0.000000 7 H 1.087586 0.000000 8 C 2.480734 3.476499 0.000000 9 C 3.681998 4.571780 1.342633 0.000000 10 H 4.606870 5.558658 2.140102 1.080443 0.000000 11 H 4.049278 4.760029 2.136114 1.080460 1.801850 12 C 2.880334 3.966704 1.486974 2.487878 2.774387 13 C 4.208143 5.291016 2.489639 2.956506 2.721798 14 H 4.865177 5.921427 3.489823 4.036034 3.744682 15 H 4.905264 5.981340 2.775850 2.721202 2.116434 16 C 2.434117 3.395253 2.520531 3.777048 4.223059 17 H 3.438797 4.309590 3.494728 4.657909 4.930698 18 C 1.353614 2.137523 1.476088 2.447200 3.456961 19 H 2.134212 2.493883 2.189754 2.647673 3.727428 11 12 13 14 15 11 H 0.000000 12 C 3.487546 0.000000 13 C 4.036347 1.342395 0.000000 14 H 5.116203 2.137531 1.080595 0.000000 15 H 3.745272 2.139042 1.080616 1.801569 0.000000 16 C 4.655201 1.479591 2.450265 2.713986 3.459599 17 H 5.608401 2.192852 2.649974 2.455239 3.730390 18 C 2.708753 2.520406 3.775261 4.655604 4.218962 19 H 2.451633 3.492617 4.660252 5.611219 4.935658 16 17 18 19 16 C 0.000000 17 H 1.093529 0.000000 18 C 2.806218 3.899095 0.000000 19 H 3.889556 4.980357 1.091297 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 1.651924 -0.150845 -0.452617 2 8 0 0.767234 -0.783670 -1.375059 3 8 0 2.324064 1.097331 -0.425035 4 6 0 -0.020948 -1.401845 1.473522 5 1 0 0.489726 -2.075434 2.161241 6 6 0 -0.884153 -1.987593 0.468459 7 1 0 -0.967185 -3.071478 0.434659 8 6 0 -1.486167 0.274905 -0.351740 9 6 0 -2.241367 1.010083 -1.183515 10 1 0 -2.295464 2.088617 -1.148937 11 1 0 -2.852299 0.581738 -1.964973 12 6 0 -0.640235 0.871731 0.715635 13 6 0 -0.661998 2.177479 1.026396 14 1 0 -0.044705 2.616820 1.796861 15 1 0 -1.292696 2.900255 0.528856 16 6 0 0.220442 -0.064552 1.471808 17 1 0 0.906763 0.388318 2.192696 18 6 0 -1.468892 -1.196977 -0.461744 19 1 0 -2.005408 -1.623986 -1.310709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3055830 1.0289007 0.8841708 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 345.6987725127 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 0.000316 -0.000470 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670214750755E-03 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007958588 0.000042940 -0.011914791 2 8 0.005074164 0.002482063 -0.003085564 3 8 -0.000004896 0.000043984 -0.000009527 4 6 0.000021387 0.000019153 -0.000006893 5 1 -0.000001762 -0.000006878 -0.000000136 6 6 -0.000014762 -0.000016877 -0.000015041 7 1 0.000006979 0.000004808 0.000004253 8 6 0.000008341 0.000011478 -0.000000054 9 6 0.000007718 0.000000805 -0.000002708 10 1 -0.000002321 -0.000000581 0.000004184 11 1 0.000003615 0.000000707 -0.000001173 12 6 -0.000010471 0.000002208 -0.000003686 13 6 0.000000074 -0.000015136 0.000004885 14 1 0.000005666 0.000001853 -0.000005430 15 1 0.000000743 -0.000001184 0.000001476 16 6 -0.007968648 -0.000087476 0.011967104 17 1 -0.000006039 0.000000095 0.000001730 18 6 -0.005069126 -0.002482679 0.003056533 19 1 -0.000009248 0.000000714 0.000004838 ------------------------------------------------------------------- Cartesian Forces: Max 0.011967104 RMS 0.002945878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013354312 RMS 0.001503454 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.54D-07 DEPred=-9.98D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.28D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00606 0.01240 0.01543 0.01642 Eigenvalues --- 0.01786 0.02038 0.02232 0.02406 0.02857 Eigenvalues --- 0.02942 0.02993 0.03250 0.03369 0.03615 Eigenvalues --- 0.07196 0.08918 0.11250 0.11840 0.14021 Eigenvalues --- 0.15380 0.15933 0.15983 0.16003 0.16028 Eigenvalues --- 0.16046 0.16101 0.19579 0.22355 0.24957 Eigenvalues --- 0.25262 0.31427 0.32595 0.32783 0.33876 Eigenvalues --- 0.35428 0.35649 0.35770 0.35904 0.35951 Eigenvalues --- 0.36063 0.36219 0.38844 0.51589 0.59112 Eigenvalues --- 0.60861 0.67816 0.73637 0.886761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.51641581D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43094 -0.29732 -0.50925 0.50478 -0.12914 Iteration 1 RMS(Cart)= 0.00051328 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69512 -0.00043 0.00001 0.00000 0.00001 2.69514 R2 2.67947 0.00004 0.00004 0.00002 0.00006 2.67953 R3 4.53534 0.01335 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00711 0.00000 0.00000 0.00000 4.63088 R5 2.05925 0.00000 0.00000 0.00001 0.00000 2.05926 R6 2.73741 0.00024 0.00003 0.00001 0.00004 2.73745 R7 2.56796 0.00007 -0.00005 0.00003 -0.00002 2.56794 R8 2.05524 0.00000 -0.00002 0.00001 -0.00001 2.05523 R9 2.55796 0.00015 0.00000 -0.00001 -0.00001 2.55794 R10 2.53721 -0.00001 0.00000 -0.00002 -0.00001 2.53720 R11 2.80997 0.00026 0.00005 -0.00009 -0.00004 2.80993 R12 2.78940 0.00013 -0.00001 0.00001 0.00000 2.78940 R13 2.04174 0.00000 0.00001 -0.00001 0.00000 2.04175 R14 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R15 2.53676 -0.00002 0.00001 -0.00004 -0.00003 2.53673 R16 2.79602 0.00007 -0.00002 0.00000 -0.00002 2.79600 R17 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R18 2.04207 0.00000 0.00000 -0.00001 -0.00001 2.04206 R19 2.06647 0.00000 -0.00003 0.00001 -0.00002 2.06645 R20 2.06225 0.00000 -0.00002 0.00000 -0.00001 2.06224 A1 2.34232 0.00033 -0.00005 -0.00010 -0.00015 2.34217 A2 1.73614 -0.00145 0.00021 0.00011 0.00032 1.73646 A3 1.80852 0.00061 -0.00005 -0.00012 -0.00017 1.80835 A4 1.98211 0.00055 -0.00020 -0.00011 -0.00031 1.98180 A5 2.05690 -0.00005 -0.00005 0.00000 -0.00006 2.05684 A6 2.12452 -0.00001 0.00002 0.00003 0.00004 2.12456 A7 2.09776 0.00007 0.00004 -0.00001 0.00003 2.09778 A8 2.06013 -0.00005 -0.00008 0.00000 -0.00008 2.06005 A9 2.09213 0.00015 0.00002 0.00000 0.00002 2.09215 A10 2.12675 -0.00009 0.00005 0.00001 0.00006 2.12681 A11 2.14708 -0.00005 -0.00001 -0.00003 -0.00004 2.14704 A12 2.10182 -0.00005 0.00000 0.00002 0.00002 2.10184 A13 2.03427 0.00010 0.00001 0.00001 0.00002 2.03430 A14 2.15908 0.00000 -0.00001 0.00000 -0.00002 2.15906 A15 2.15201 0.00000 -0.00001 0.00000 -0.00001 2.15200 A16 1.97206 0.00000 0.00002 0.00001 0.00002 1.97208 A17 2.15001 -0.00005 0.00001 -0.00001 0.00000 2.15000 A18 2.03062 0.00011 0.00000 0.00001 0.00001 2.03064 A19 2.10208 -0.00006 -0.00001 0.00001 -0.00001 2.10208 A20 2.15468 0.00000 -0.00001 0.00000 -0.00001 2.15467 A21 2.15732 0.00000 0.00001 -0.00001 0.00001 2.15733 A22 1.97116 0.00000 -0.00001 0.00001 0.00000 1.97116 A23 1.64244 -0.00019 -0.00011 -0.00016 -0.00027 1.64217 A24 1.53070 -0.00010 0.00007 0.00003 0.00010 1.53080 A25 1.74076 0.00016 0.00008 0.00010 0.00018 1.74094 A26 2.11770 -0.00014 -0.00007 0.00001 -0.00006 2.11765 A27 2.11555 0.00007 -0.00003 0.00004 0.00001 2.11556 A28 2.02632 0.00009 0.00009 -0.00004 0.00005 2.02637 A29 1.53123 0.00056 -0.00003 0.00000 -0.00003 1.53120 A30 1.44071 0.00043 0.00001 -0.00008 -0.00007 1.44064 A31 1.79740 -0.00080 0.00012 0.00007 0.00019 1.79759 A32 2.13679 -0.00025 -0.00004 0.00003 -0.00001 2.13678 A33 2.11582 0.00011 0.00004 -0.00001 0.00003 2.11585 A34 2.02906 0.00012 -0.00001 -0.00001 -0.00002 2.02904 D1 -2.03643 0.00038 0.00002 0.00000 0.00003 -2.03640 D2 0.05260 -0.00016 0.00017 -0.00013 0.00004 0.05264 D3 0.96796 0.00002 -0.00016 0.00015 -0.00002 0.96794 D4 -1.14843 0.00016 -0.00010 0.00013 0.00003 -1.14840 D5 3.10854 0.00008 -0.00020 0.00016 -0.00004 3.10850 D6 -2.86910 -0.00009 -0.00012 0.00002 -0.00010 -2.86920 D7 1.29770 0.00005 -0.00006 0.00001 -0.00005 1.29765 D8 -0.72852 -0.00003 -0.00016 0.00004 -0.00012 -0.72864 D9 -1.07284 0.00021 -0.00015 0.00010 -0.00005 -1.07289 D10 1.07606 -0.00020 -0.00018 0.00013 -0.00005 1.07601 D11 3.08880 0.00003 -0.00019 0.00011 -0.00009 3.08871 D12 -0.02032 0.00020 0.00004 0.00000 0.00004 -0.02028 D13 -3.06574 0.00000 0.00009 -0.00005 0.00004 -3.06570 D14 3.02677 0.00029 0.00003 0.00016 0.00019 3.02696 D15 -0.01865 0.00009 0.00008 0.00011 0.00019 -0.01846 D16 1.76853 0.00017 0.00003 0.00007 0.00009 1.76862 D17 -2.94722 -0.00007 0.00004 0.00000 0.00004 -2.94718 D18 -0.04645 0.00010 0.00000 0.00005 0.00005 -0.04640 D19 -1.27483 0.00008 0.00004 -0.00010 -0.00006 -1.27488 D20 0.29261 -0.00017 0.00006 -0.00016 -0.00010 0.29250 D21 -3.08980 0.00000 0.00002 -0.00012 -0.00010 -3.08990 D22 1.17550 0.00087 0.00008 0.00002 0.00010 1.17560 D23 -0.21537 -0.00005 0.00009 0.00011 0.00020 -0.21516 D24 2.98757 0.00030 0.00021 0.00010 0.00031 2.98788 D25 -1.86614 0.00066 0.00014 -0.00003 0.00011 -1.86603 D26 3.02618 -0.00026 0.00015 0.00007 0.00022 3.02639 D27 -0.05407 0.00008 0.00027 0.00005 0.00032 -0.05376 D28 0.00273 0.00007 -0.00035 0.00002 -0.00033 0.00240 D29 3.13389 0.00007 -0.00036 0.00002 -0.00033 3.13356 D30 3.13931 -0.00008 -0.00026 0.00007 -0.00019 3.13912 D31 -0.01272 -0.00008 -0.00027 0.00008 -0.00019 -0.01291 D32 0.12123 -0.00019 0.00060 0.00019 0.00079 0.12202 D33 -3.05335 -0.00029 0.00058 0.00026 0.00084 -3.05251 D34 -3.01553 -0.00005 0.00052 0.00014 0.00066 -3.01488 D35 0.09308 -0.00015 0.00049 0.00021 0.00071 0.09379 D36 1.87452 -0.00079 -0.00044 -0.00027 -0.00070 1.87382 D37 -2.96862 0.00022 -0.00047 -0.00032 -0.00079 -2.96941 D38 0.11448 -0.00010 -0.00058 -0.00030 -0.00088 0.11360 D39 -1.27177 -0.00093 -0.00036 -0.00022 -0.00057 -1.27234 D40 0.16827 0.00008 -0.00038 -0.00027 -0.00066 0.16761 D41 -3.03181 -0.00024 -0.00050 -0.00026 -0.00075 -3.03256 D42 -3.13462 -0.00004 0.00026 0.00012 0.00037 -3.13425 D43 -0.00052 -0.00005 0.00020 0.00004 0.00024 -0.00029 D44 0.04126 0.00006 0.00028 0.00004 0.00032 0.04157 D45 -3.10783 0.00005 0.00022 -0.00004 0.00018 -3.10765 D46 1.30767 -0.00009 -0.00043 -0.00018 -0.00061 1.30705 D47 -0.32261 0.00020 -0.00035 -0.00001 -0.00036 -0.32297 D48 3.04812 0.00004 -0.00030 -0.00006 -0.00036 3.04776 D49 -1.86594 -0.00018 -0.00045 -0.00011 -0.00056 -1.86650 D50 2.78697 0.00010 -0.00037 0.00006 -0.00031 2.78666 D51 -0.12548 -0.00006 -0.00032 0.00001 -0.00031 -0.12579 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001743 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-2.989849D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4262 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.4179 -DE/DX = 0.0 ! ! R3 R(1,16) 2.4 -DE/DX = 0.0134 ! ! R4 R(2,18) 2.4506 -DE/DX = 0.0071 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4486 -DE/DX = 0.0002 ! ! R7 R(4,16) 1.3589 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0876 -DE/DX = 0.0 ! ! R9 R(6,18) 1.3536 -DE/DX = 0.0002 ! ! R10 R(8,9) 1.3426 -DE/DX = 0.0 ! ! R11 R(8,12) 1.487 -DE/DX = 0.0003 ! ! R12 R(8,18) 1.4761 -DE/DX = 0.0001 ! ! R13 R(9,10) 1.0804 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0805 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3424 -DE/DX = 0.0 ! ! R16 R(12,16) 1.4796 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0935 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,3) 134.2052 -DE/DX = 0.0003 ! ! A2 A(2,1,16) 99.4732 -DE/DX = -0.0014 ! ! A3 A(3,1,16) 103.6205 -DE/DX = 0.0006 ! ! A4 A(1,2,18) 113.5667 -DE/DX = 0.0005 ! ! A5 A(5,4,6) 117.8516 -DE/DX = 0.0 ! ! A6 A(5,4,16) 121.7259 -DE/DX = 0.0 ! ! A7 A(6,4,16) 120.1926 -DE/DX = 0.0001 ! ! A8 A(4,6,7) 118.037 -DE/DX = 0.0 ! ! A9 A(4,6,18) 119.8703 -DE/DX = 0.0002 ! ! A10 A(7,6,18) 121.8538 -DE/DX = -0.0001 ! ! A11 A(9,8,12) 123.0185 -DE/DX = -0.0001 ! ! A12 A(9,8,18) 120.4256 -DE/DX = 0.0 ! ! A13 A(12,8,18) 116.5554 -DE/DX = 0.0001 ! ! A14 A(8,9,10) 123.7061 -DE/DX = 0.0 ! ! A15 A(8,9,11) 123.3008 -DE/DX = 0.0 ! ! A16 A(10,9,11) 112.9907 -DE/DX = 0.0 ! ! A17 A(8,12,13) 123.1862 -DE/DX = 0.0 ! ! A18 A(8,12,16) 116.3462 -DE/DX = 0.0001 ! ! A19 A(13,12,16) 120.4404 -DE/DX = -0.0001 ! ! A20 A(12,13,14) 123.4542 -DE/DX = 0.0 ! ! A21 A(12,13,15) 123.6055 -DE/DX = 0.0 ! ! A22 A(14,13,15) 112.9391 -DE/DX = 0.0 ! ! A23 A(1,16,4) 94.1047 -DE/DX = -0.0002 ! ! A24 A(1,16,12) 87.7024 -DE/DX = -0.0001 ! ! A25 A(1,16,17) 99.7382 -DE/DX = 0.0002 ! ! A26 A(4,16,12) 121.3355 -DE/DX = -0.0001 ! ! A27 A(4,16,17) 121.212 -DE/DX = 0.0001 ! ! A28 A(12,16,17) 116.0996 -DE/DX = 0.0001 ! ! A29 A(2,18,6) 87.733 -DE/DX = 0.0006 ! ! A30 A(2,18,8) 82.5463 -DE/DX = 0.0004 ! ! A31 A(2,18,19) 102.9834 -DE/DX = -0.0008 ! ! A32 A(6,18,8) 122.4292 -DE/DX = -0.0003 ! ! A33 A(6,18,19) 121.2274 -DE/DX = 0.0001 ! ! A34 A(8,18,19) 116.2566 -DE/DX = 0.0001 ! ! D1 D(3,1,2,18) -116.6787 -DE/DX = 0.0004 ! ! D2 D(16,1,2,18) 3.0138 -DE/DX = -0.0002 ! ! D3 D(2,1,16,4) 55.4602 -DE/DX = 0.0 ! ! D4 D(2,1,16,12) -65.8 -DE/DX = 0.0002 ! ! D5 D(2,1,16,17) 178.1064 -DE/DX = 0.0001 ! ! D6 D(3,1,16,4) -164.3871 -DE/DX = -0.0001 ! ! D7 D(3,1,16,12) 74.3527 -DE/DX = 0.0001 ! ! D8 D(3,1,16,17) -41.7409 -DE/DX = 0.0 ! ! D9 D(1,2,18,6) -61.4689 -DE/DX = 0.0002 ! ! D10 D(1,2,18,8) 61.6535 -DE/DX = -0.0002 ! ! D11 D(1,2,18,19) 176.9753 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -1.1645 -DE/DX = 0.0002 ! ! D13 D(5,4,6,18) -175.6542 -DE/DX = 0.0 ! ! D14 D(16,4,6,7) 173.4214 -DE/DX = 0.0003 ! ! D15 D(16,4,6,18) -1.0683 -DE/DX = 0.0001 ! ! D16 D(5,4,16,1) 101.3293 -DE/DX = 0.0002 ! ! D17 D(5,4,16,12) -168.8634 -DE/DX = -0.0001 ! ! D18 D(5,4,16,17) -2.6613 -DE/DX = 0.0001 ! ! D19 D(6,4,16,1) -73.0421 -DE/DX = 0.0001 ! ! D20 D(6,4,16,12) 16.7651 -DE/DX = -0.0002 ! ! D21 D(6,4,16,17) -177.0327 -DE/DX = 0.0 ! ! D22 D(4,6,18,2) 67.351 -DE/DX = 0.0009 ! ! D23 D(4,6,18,8) -12.3396 -DE/DX = 0.0 ! ! D24 D(4,6,18,19) 171.175 -DE/DX = 0.0003 ! ! D25 D(7,6,18,2) -106.9222 -DE/DX = 0.0007 ! ! D26 D(7,6,18,8) 173.3872 -DE/DX = -0.0003 ! ! D27 D(7,6,18,19) -3.0983 -DE/DX = 0.0001 ! ! D28 D(12,8,9,10) 0.1565 -DE/DX = 0.0001 ! ! D29 D(12,8,9,11) 179.5587 -DE/DX = 0.0001 ! ! D30 D(18,8,9,10) 179.8693 -DE/DX = -0.0001 ! ! D31 D(18,8,9,11) -0.7285 -DE/DX = -0.0001 ! ! D32 D(9,8,12,13) 6.9458 -DE/DX = -0.0002 ! ! D33 D(9,8,12,16) -174.9438 -DE/DX = -0.0003 ! ! D34 D(18,8,12,13) -172.7773 -DE/DX = 0.0 ! ! D35 D(18,8,12,16) 5.333 -DE/DX = -0.0002 ! ! D36 D(9,8,18,2) 107.4023 -DE/DX = -0.0008 ! ! D37 D(9,8,18,6) -170.0896 -DE/DX = 0.0002 ! ! D38 D(9,8,18,19) 6.5595 -DE/DX = -0.0001 ! ! D39 D(12,8,18,2) -72.867 -DE/DX = -0.0009 ! ! D40 D(12,8,18,6) 9.6412 -DE/DX = 0.0001 ! ! D41 D(12,8,18,19) -173.7098 -DE/DX = -0.0002 ! ! D42 D(8,12,13,14) -179.6004 -DE/DX = 0.0 ! ! D43 D(8,12,13,15) -0.0299 -DE/DX = 0.0 ! ! D44 D(16,12,13,14) 2.3637 -DE/DX = 0.0001 ! ! D45 D(16,12,13,15) -178.0658 -DE/DX = 0.0001 ! ! D46 D(8,12,16,1) 74.9238 -DE/DX = -0.0001 ! ! D47 D(8,12,16,4) -18.4839 -DE/DX = 0.0002 ! ! D48 D(8,12,16,17) 174.6446 -DE/DX = 0.0 ! ! D49 D(13,12,16,1) -106.9105 -DE/DX = -0.0002 ! ! D50 D(13,12,16,4) 159.6818 -DE/DX = 0.0001 ! ! D51 D(13,12,16,17) -7.1896 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.432807 0.354962 -0.418393 2 8 0 0.797884 -0.703155 -1.133447 3 8 0 1.636840 1.735312 -0.670349 4 6 0 0.334342 -0.978180 1.837625 5 1 0 1.060462 -1.295672 2.585566 6 6 0 -0.298418 -2.001883 1.031384 7 1 0 -0.005647 -3.036234 1.196454 8 6 0 -1.657956 -0.274444 -0.118248 9 6 0 -2.638110 -0.009490 -0.996748 10 1 0 -3.057812 0.974541 -1.148042 11 1 0 -3.082815 -0.760447 -1.633690 12 6 0 -1.043799 0.765932 0.748654 13 6 0 -1.504735 2.024380 0.825274 14 1 0 -1.058075 2.785445 1.448941 15 1 0 -2.356110 2.384600 0.265691 16 6 0 0.102626 0.335643 1.579167 17 1 0 0.608348 1.122417 2.145769 18 6 0 -1.139724 -1.648421 0.031615 19 1 0 -1.516535 -2.386638 -0.678299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426198 0.000000 3 O 1.417913 2.620006 0.000000 4 C 2.841393 3.019566 3.917841 0.000000 5 H 3.447753 3.775060 4.485539 1.089710 0.000000 6 C 3.264002 2.752283 4.539575 1.448577 2.181919 7 H 4.022075 3.393723 5.380554 2.182264 2.468963 8 C 3.168446 2.691760 3.898669 2.879225 3.967785 9 C 4.127915 3.507979 4.628830 4.219894 5.307229 10 H 4.591506 4.204911 4.779825 4.922808 6.004488 11 H 4.807486 3.913228 5.425125 4.875899 5.937620 12 C 2.768478 3.015347 3.184195 2.475289 3.471652 13 C 3.600390 4.071620 3.491410 3.663663 4.549902 14 H 3.949516 4.720556 3.585630 4.031721 4.736627 15 H 4.352389 4.630281 4.152277 4.584517 5.531653 16 C 2.400000 2.986764 3.061570 1.358905 2.142773 17 H 2.800651 3.757911 3.060059 2.140687 2.498997 18 C 3.291499 2.450556 4.433025 2.425648 3.389383 19 H 4.035163 2.897898 5.189828 3.426277 4.299295 6 7 8 9 10 6 C 0.000000 7 H 1.087586 0.000000 8 C 2.480734 3.476499 0.000000 9 C 3.681998 4.571780 1.342633 0.000000 10 H 4.606870 5.558658 2.140102 1.080443 0.000000 11 H 4.049278 4.760029 2.136114 1.080460 1.801850 12 C 2.880334 3.966704 1.486974 2.487878 2.774387 13 C 4.208143 5.291016 2.489639 2.956506 2.721798 14 H 4.865177 5.921427 3.489823 4.036034 3.744682 15 H 4.905264 5.981340 2.775850 2.721202 2.116434 16 C 2.434117 3.395253 2.520531 3.777048 4.223059 17 H 3.438797 4.309590 3.494728 4.657909 4.930698 18 C 1.353614 2.137523 1.476088 2.447200 3.456961 19 H 2.134212 2.493883 2.189754 2.647673 3.727428 11 12 13 14 15 11 H 0.000000 12 C 3.487546 0.000000 13 C 4.036347 1.342395 0.000000 14 H 5.116203 2.137531 1.080595 0.000000 15 H 3.745272 2.139042 1.080616 1.801569 0.000000 16 C 4.655201 1.479591 2.450265 2.713986 3.459599 17 H 5.608401 2.192852 2.649974 2.455239 3.730390 18 C 2.708753 2.520406 3.775261 4.655604 4.218962 19 H 2.451633 3.492617 4.660252 5.611219 4.935658 16 17 18 19 16 C 0.000000 17 H 1.093529 0.000000 18 C 2.806218 3.899095 0.000000 19 H 3.889556 4.980357 1.091297 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 1.651924 -0.150845 -0.452617 2 8 0 0.767234 -0.783670 -1.375059 3 8 0 2.324064 1.097331 -0.425035 4 6 0 -0.020948 -1.401845 1.473522 5 1 0 0.489726 -2.075434 2.161241 6 6 0 -0.884153 -1.987593 0.468459 7 1 0 -0.967185 -3.071478 0.434659 8 6 0 -1.486167 0.274905 -0.351740 9 6 0 -2.241367 1.010083 -1.183515 10 1 0 -2.295464 2.088617 -1.148937 11 1 0 -2.852299 0.581738 -1.964973 12 6 0 -0.640235 0.871731 0.715635 13 6 0 -0.661998 2.177479 1.026396 14 1 0 -0.044705 2.616820 1.796861 15 1 0 -1.292696 2.900255 0.528856 16 6 0 0.220442 -0.064552 1.471808 17 1 0 0.906763 0.388318 2.192696 18 6 0 -1.468892 -1.196977 -0.461744 19 1 0 -2.005408 -1.623986 -1.310709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3055830 1.0289007 0.8841708 ********************************************************************** 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 -- -1.17527 -1.10517 -1.08761 -1.01648 -0.99349 Alpha occ. eigenvalues -- -0.90575 -0.84314 -0.77092 -0.73398 -0.72050 Alpha occ. eigenvalues -- -0.63326 -0.60828 -0.59762 -0.57089 -0.53713 Alpha occ. eigenvalues -- -0.53652 -0.52994 -0.52594 -0.50965 -0.49044 Alpha occ. eigenvalues -- -0.47532 -0.45347 -0.43446 -0.43066 -0.42792 Alpha occ. eigenvalues -- -0.40375 -0.39152 -0.34449 -0.31601 Alpha virt. eigenvalues -- -0.03632 -0.00499 0.02382 0.03396 0.03863 Alpha virt. eigenvalues -- 0.08859 0.11136 0.13492 0.13766 0.15045 Alpha virt. eigenvalues -- 0.16249 0.17989 0.19080 0.19508 0.20553 Alpha virt. eigenvalues -- 0.20970 0.21477 0.21552 0.21870 0.22230 Alpha virt. eigenvalues -- 0.22476 0.22602 0.23675 0.30102 0.30963 Alpha virt. eigenvalues -- 0.31444 0.32261 0.35123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.835875 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.606104 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.606633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856987 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216324 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843633 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.967613 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.338453 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841682 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.961752 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.340252 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839625 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839709 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.255273 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835200 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048419 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 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.850413 Mulliken charges: 1 1 S 1.164125 2 O -0.606104 3 O -0.606633 4 C -0.074551 5 H 0.143013 6 C -0.216324 7 H 0.156367 8 C 0.032387 9 C -0.338453 10 H 0.158500 11 H 0.158318 12 C 0.038248 13 C -0.340252 14 H 0.160375 15 H 0.160291 16 C -0.255273 17 H 0.164800 18 C -0.048419 19 H 0.149587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.164125 2 O -0.606104 3 O -0.606633 4 C 0.068461 6 C -0.059957 8 C 0.032387 9 C -0.021635 12 C 0.038248 13 C -0.019586 16 C -0.090472 18 C 0.101167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7725 Y= -0.9287 Z= 1.8665 Tot= 2.2233 N-N= 3.456987725127D+02 E-N=-6.197539884649D+02 KE=-3.450305749666D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|S,1.432806547,0.3549623516,- 0.4183927983|O,0.7978843045,-0.7031554793,-1.1334468404|O,1.6368403293 ,1.7353117734,-0.6703492947|C,0.334341617,-0.9781801379,1.8376254655|H ,1.0604622851,-1.2956724013,2.5855659577|C,-0.2984178207,-2.0018827653 ,1.0313841913|H,-0.0056474106,-3.0362337267,1.1964537347|C,-1.65795603 67,-0.2744441938,-0.1182483727|C,-2.6381100282,-0.0094901533,-0.996748 1404|H,-3.0578124883,0.9745409578,-1.148041513|H,-3.0828149122,-0.7604 467497,-1.6336897029|C,-1.0437988246,0.7659315247,0.748654254|C,-1.504 7348916,2.0243796321,0.8252738231|H,-1.0580751524,2.7854452701,1.44894 08394|H,-2.3561101717,2.3845996112,0.2656911797|C,0.1026257422,0.33564 26641,1.5791673968|H,0.6083476015,1.1224167872,2.1457688453|C,-1.13972 43596,-1.6484211475,0.0316153312|H,-1.5165349401,-2.3866383673,-0.6782 986865||Version=EM64W-G09RevD.01|State=1-A|HF=0.0006702|RMSD=5.766e-00 9|RMSF=2.946e-003|Dipole=-0.1435105,-0.2944555,0.8110671|PG=C01 [X(C8H 8O2S1)]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:48:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.432806547,0.3549623516,-0.4183927983 O,0,0.7978843045,-0.7031554793,-1.1334468404 O,0,1.6368403293,1.7353117734,-0.6703492947 C,0,0.334341617,-0.9781801379,1.8376254655 H,0,1.0604622851,-1.2956724013,2.5855659577 C,0,-0.2984178207,-2.0018827653,1.0313841913 H,0,-0.0056474106,-3.0362337267,1.1964537347 C,0,-1.6579560367,-0.2744441938,-0.1182483727 C,0,-2.6381100282,-0.0094901533,-0.9967481404 H,0,-3.0578124883,0.9745409578,-1.148041513 H,0,-3.0828149122,-0.7604467497,-1.6336897029 C,0,-1.0437988246,0.7659315247,0.748654254 C,0,-1.5047348916,2.0243796321,0.8252738231 H,0,-1.0580751524,2.7854452701,1.4489408394 H,0,-2.3561101717,2.3845996112,0.2656911797 C,0,0.1026257422,0.3356426641,1.5791673968 H,0,0.6083476015,1.1224167872,2.1457688453 C,0,-1.1397243596,-1.6484211475,0.0316153312 H,0,-1.5165349401,-2.3866383673,-0.6782986865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4262 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4179 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.4 frozen, calculate D2E/DX2 analyt! ! R4 R(2,18) 2.4506 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4486 calculate D2E/DX2 analytically ! ! R7 R(4,16) 1.3589 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0876 calculate D2E/DX2 analytically ! ! R9 R(6,18) 1.3536 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3426 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.487 calculate D2E/DX2 analytically ! ! R12 R(8,18) 1.4761 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0804 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3424 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.4796 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0806 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0935 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0913 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 134.2052 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 99.4732 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 103.6205 calculate D2E/DX2 analytically ! ! A4 A(1,2,18) 113.5667 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 117.8516 calculate D2E/DX2 analytically ! ! A6 A(5,4,16) 121.7259 calculate D2E/DX2 analytically ! ! A7 A(6,4,16) 120.1926 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 118.037 calculate D2E/DX2 analytically ! ! A9 A(4,6,18) 119.8703 calculate D2E/DX2 analytically ! ! A10 A(7,6,18) 121.8538 calculate D2E/DX2 analytically ! ! A11 A(9,8,12) 123.0185 calculate D2E/DX2 analytically ! ! A12 A(9,8,18) 120.4256 calculate D2E/DX2 analytically ! ! A13 A(12,8,18) 116.5554 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 123.7061 calculate D2E/DX2 analytically ! ! A15 A(8,9,11) 123.3008 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 112.9907 calculate D2E/DX2 analytically ! ! A17 A(8,12,13) 123.1862 calculate D2E/DX2 analytically ! ! A18 A(8,12,16) 116.3462 calculate D2E/DX2 analytically ! ! A19 A(13,12,16) 120.4404 calculate D2E/DX2 analytically ! ! A20 A(12,13,14) 123.4542 calculate D2E/DX2 analytically ! ! A21 A(12,13,15) 123.6055 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 112.9391 calculate D2E/DX2 analytically ! ! A23 A(1,16,4) 94.1047 calculate D2E/DX2 analytically ! ! A24 A(1,16,12) 87.7024 calculate D2E/DX2 analytically ! ! A25 A(1,16,17) 99.7382 calculate D2E/DX2 analytically ! ! A26 A(4,16,12) 121.3355 calculate D2E/DX2 analytically ! ! A27 A(4,16,17) 121.212 calculate D2E/DX2 analytically ! ! A28 A(12,16,17) 116.0996 calculate D2E/DX2 analytically ! ! A29 A(2,18,6) 87.733 calculate D2E/DX2 analytically ! ! A30 A(2,18,8) 82.5463 calculate D2E/DX2 analytically ! ! A31 A(2,18,19) 102.9834 calculate D2E/DX2 analytically ! ! A32 A(6,18,8) 122.4292 calculate D2E/DX2 analytically ! ! A33 A(6,18,19) 121.2274 calculate D2E/DX2 analytically ! ! A34 A(8,18,19) 116.2566 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,18) -116.6787 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,18) 3.0138 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,4) 55.4602 calculate D2E/DX2 analytically ! ! D4 D(2,1,16,12) -65.8 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) 178.1064 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,4) -164.3871 calculate D2E/DX2 analytically ! ! D7 D(3,1,16,12) 74.3527 calculate D2E/DX2 analytically ! ! D8 D(3,1,16,17) -41.7409 calculate D2E/DX2 analytically ! ! D9 D(1,2,18,6) -61.4689 calculate D2E/DX2 analytically ! ! D10 D(1,2,18,8) 61.6535 calculate D2E/DX2 analytically ! ! D11 D(1,2,18,19) 176.9753 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -1.1645 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,18) -175.6542 calculate D2E/DX2 analytically ! ! D14 D(16,4,6,7) 173.4214 calculate D2E/DX2 analytically ! ! D15 D(16,4,6,18) -1.0683 calculate D2E/DX2 analytically ! ! D16 D(5,4,16,1) 101.3293 calculate D2E/DX2 analytically ! ! D17 D(5,4,16,12) -168.8634 calculate D2E/DX2 analytically ! ! D18 D(5,4,16,17) -2.6613 calculate D2E/DX2 analytically ! ! D19 D(6,4,16,1) -73.0421 calculate D2E/DX2 analytically ! ! D20 D(6,4,16,12) 16.7651 calculate D2E/DX2 analytically ! ! D21 D(6,4,16,17) -177.0327 calculate D2E/DX2 analytically ! ! D22 D(4,6,18,2) 67.351 calculate D2E/DX2 analytically ! ! D23 D(4,6,18,8) -12.3396 calculate D2E/DX2 analytically ! ! D24 D(4,6,18,19) 171.175 calculate D2E/DX2 analytically ! ! D25 D(7,6,18,2) -106.9222 calculate D2E/DX2 analytically ! ! D26 D(7,6,18,8) 173.3872 calculate D2E/DX2 analytically ! ! D27 D(7,6,18,19) -3.0983 calculate D2E/DX2 analytically ! ! D28 D(12,8,9,10) 0.1565 calculate D2E/DX2 analytically ! ! D29 D(12,8,9,11) 179.5587 calculate D2E/DX2 analytically ! ! D30 D(18,8,9,10) 179.8693 calculate D2E/DX2 analytically ! ! D31 D(18,8,9,11) -0.7285 calculate D2E/DX2 analytically ! ! D32 D(9,8,12,13) 6.9458 calculate D2E/DX2 analytically ! ! D33 D(9,8,12,16) -174.9438 calculate D2E/DX2 analytically ! ! D34 D(18,8,12,13) -172.7773 calculate D2E/DX2 analytically ! ! D35 D(18,8,12,16) 5.333 calculate D2E/DX2 analytically ! ! D36 D(9,8,18,2) 107.4023 calculate D2E/DX2 analytically ! ! D37 D(9,8,18,6) -170.0896 calculate D2E/DX2 analytically ! ! D38 D(9,8,18,19) 6.5595 calculate D2E/DX2 analytically ! ! D39 D(12,8,18,2) -72.867 calculate D2E/DX2 analytically ! ! D40 D(12,8,18,6) 9.6412 calculate D2E/DX2 analytically ! ! D41 D(12,8,18,19) -173.7098 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,14) -179.6004 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) -0.0299 calculate D2E/DX2 analytically ! ! D44 D(16,12,13,14) 2.3637 calculate D2E/DX2 analytically ! ! D45 D(16,12,13,15) -178.0658 calculate D2E/DX2 analytically ! ! D46 D(8,12,16,1) 74.9238 calculate D2E/DX2 analytically ! ! D47 D(8,12,16,4) -18.4839 calculate D2E/DX2 analytically ! ! D48 D(8,12,16,17) 174.6446 calculate D2E/DX2 analytically ! ! D49 D(13,12,16,1) -106.9105 calculate D2E/DX2 analytically ! ! D50 D(13,12,16,4) 159.6818 calculate D2E/DX2 analytically ! ! D51 D(13,12,16,17) -7.1896 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 1.432807 0.354962 -0.418393 2 8 0 0.797884 -0.703155 -1.133447 3 8 0 1.636840 1.735312 -0.670349 4 6 0 0.334342 -0.978180 1.837625 5 1 0 1.060462 -1.295672 2.585566 6 6 0 -0.298418 -2.001883 1.031384 7 1 0 -0.005647 -3.036234 1.196454 8 6 0 -1.657956 -0.274444 -0.118248 9 6 0 -2.638110 -0.009490 -0.996748 10 1 0 -3.057812 0.974541 -1.148042 11 1 0 -3.082815 -0.760447 -1.633690 12 6 0 -1.043799 0.765932 0.748654 13 6 0 -1.504735 2.024380 0.825274 14 1 0 -1.058075 2.785445 1.448941 15 1 0 -2.356110 2.384600 0.265691 16 6 0 0.102626 0.335643 1.579167 17 1 0 0.608348 1.122417 2.145769 18 6 0 -1.139724 -1.648421 0.031615 19 1 0 -1.516535 -2.386638 -0.678299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426198 0.000000 3 O 1.417913 2.620006 0.000000 4 C 2.841393 3.019566 3.917841 0.000000 5 H 3.447753 3.775060 4.485539 1.089710 0.000000 6 C 3.264002 2.752283 4.539575 1.448577 2.181919 7 H 4.022075 3.393723 5.380554 2.182264 2.468963 8 C 3.168446 2.691760 3.898669 2.879225 3.967785 9 C 4.127915 3.507979 4.628830 4.219894 5.307229 10 H 4.591506 4.204911 4.779825 4.922808 6.004488 11 H 4.807486 3.913228 5.425125 4.875899 5.937620 12 C 2.768478 3.015347 3.184195 2.475289 3.471652 13 C 3.600390 4.071620 3.491410 3.663663 4.549902 14 H 3.949516 4.720556 3.585630 4.031721 4.736627 15 H 4.352389 4.630281 4.152277 4.584517 5.531653 16 C 2.400000 2.986764 3.061570 1.358905 2.142773 17 H 2.800651 3.757911 3.060059 2.140687 2.498997 18 C 3.291499 2.450556 4.433025 2.425648 3.389383 19 H 4.035163 2.897898 5.189828 3.426277 4.299295 6 7 8 9 10 6 C 0.000000 7 H 1.087586 0.000000 8 C 2.480734 3.476499 0.000000 9 C 3.681998 4.571780 1.342633 0.000000 10 H 4.606870 5.558658 2.140102 1.080443 0.000000 11 H 4.049278 4.760029 2.136114 1.080460 1.801850 12 C 2.880334 3.966704 1.486974 2.487878 2.774387 13 C 4.208143 5.291016 2.489639 2.956506 2.721798 14 H 4.865177 5.921427 3.489823 4.036034 3.744682 15 H 4.905264 5.981340 2.775850 2.721202 2.116434 16 C 2.434117 3.395253 2.520531 3.777048 4.223059 17 H 3.438797 4.309590 3.494728 4.657909 4.930698 18 C 1.353614 2.137523 1.476088 2.447200 3.456961 19 H 2.134212 2.493883 2.189754 2.647673 3.727428 11 12 13 14 15 11 H 0.000000 12 C 3.487546 0.000000 13 C 4.036347 1.342395 0.000000 14 H 5.116203 2.137531 1.080595 0.000000 15 H 3.745272 2.139042 1.080616 1.801569 0.000000 16 C 4.655201 1.479591 2.450265 2.713986 3.459599 17 H 5.608401 2.192852 2.649974 2.455239 3.730390 18 C 2.708753 2.520406 3.775261 4.655604 4.218962 19 H 2.451633 3.492617 4.660252 5.611219 4.935658 16 17 18 19 16 C 0.000000 17 H 1.093529 0.000000 18 C 2.806218 3.899095 0.000000 19 H 3.889556 4.980357 1.091297 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 1.651924 -0.150845 -0.452617 2 8 0 0.767234 -0.783670 -1.375059 3 8 0 2.324064 1.097331 -0.425035 4 6 0 -0.020948 -1.401845 1.473522 5 1 0 0.489726 -2.075434 2.161241 6 6 0 -0.884153 -1.987593 0.468459 7 1 0 -0.967185 -3.071478 0.434659 8 6 0 -1.486167 0.274905 -0.351740 9 6 0 -2.241367 1.010083 -1.183515 10 1 0 -2.295464 2.088617 -1.148937 11 1 0 -2.852299 0.581738 -1.964973 12 6 0 -0.640235 0.871731 0.715635 13 6 0 -0.661998 2.177479 1.026396 14 1 0 -0.044705 2.616820 1.796861 15 1 0 -1.292696 2.900255 0.528856 16 6 0 0.220442 -0.064552 1.471808 17 1 0 0.906763 0.388318 2.192696 18 6 0 -1.468892 -1.196977 -0.461744 19 1 0 -2.005408 -1.623986 -1.310709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3055830 1.0289007 0.8841708 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 345.6987725127 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\EXO_TS_PM6_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670214754621E-03 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 1.0000 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=2.83D-01 Max=3.47D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.50D-02 Max=1.14D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=2.27D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.00D-03 Max=4.74D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.84D-03 Max=1.89D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.58D-04 Max=4.26D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.68D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.21D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.01D-05 Max=7.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.38D-06 Max=2.24D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=5.50D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.41D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.42D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.46D-09 Max=1.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 97.79 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 -- -1.17527 -1.10517 -1.08761 -1.01648 -0.99349 Alpha occ. eigenvalues -- -0.90575 -0.84314 -0.77092 -0.73398 -0.72050 Alpha occ. eigenvalues -- -0.63326 -0.60828 -0.59762 -0.57089 -0.53713 Alpha occ. eigenvalues -- -0.53652 -0.52994 -0.52594 -0.50965 -0.49044 Alpha occ. eigenvalues -- -0.47532 -0.45347 -0.43446 -0.43066 -0.42792 Alpha occ. eigenvalues -- -0.40375 -0.39152 -0.34449 -0.31601 Alpha virt. eigenvalues -- -0.03632 -0.00499 0.02382 0.03396 0.03863 Alpha virt. eigenvalues -- 0.08859 0.11136 0.13492 0.13766 0.15045 Alpha virt. eigenvalues -- 0.16249 0.17989 0.19080 0.19508 0.20553 Alpha virt. eigenvalues -- 0.20970 0.21477 0.21552 0.21870 0.22230 Alpha virt. eigenvalues -- 0.22476 0.22602 0.23675 0.30102 0.30963 Alpha virt. eigenvalues -- 0.31444 0.32261 0.35123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.835875 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.606104 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.606633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856987 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216324 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843633 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.967613 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.338453 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841682 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.961752 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.340252 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839625 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839709 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.255273 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835200 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048419 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 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.850413 Mulliken charges: 1 1 S 1.164125 2 O -0.606104 3 O -0.606633 4 C -0.074551 5 H 0.143013 6 C -0.216324 7 H 0.156367 8 C 0.032387 9 C -0.338453 10 H 0.158500 11 H 0.158318 12 C 0.038248 13 C -0.340252 14 H 0.160375 15 H 0.160291 16 C -0.255273 17 H 0.164800 18 C -0.048419 19 H 0.149587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.164125 2 O -0.606104 3 O -0.606633 4 C 0.068461 6 C -0.059957 8 C 0.032387 9 C -0.021635 12 C 0.038248 13 C -0.019586 16 C -0.090472 18 C 0.101167 APT charges: 1 1 S 1.200370 2 O -0.518387 3 O -0.627471 4 C 0.050340 5 H 0.168166 6 C -0.429543 7 H 0.196961 8 C 0.010531 9 C -0.410680 10 H 0.163141 11 H 0.220366 12 C 0.052075 13 C -0.407211 14 H 0.215360 15 H 0.162548 16 C -0.399517 17 H 0.186932 18 C -0.000821 19 H 0.166844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.200370 2 O -0.518387 3 O -0.627471 4 C 0.218506 6 C -0.232583 8 C 0.010531 9 C -0.027174 12 C 0.052075 13 C -0.029304 16 C -0.212585 18 C 0.166024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7725 Y= -0.9287 Z= 1.8665 Tot= 2.2233 N-N= 3.456987725127D+02 E-N=-6.197539884486D+02 KE=-3.450305749684D+01 Exact polarizability: 85.062 11.687 126.592 38.048 2.261 81.726 Approx polarizability: 63.323 17.018 113.832 32.870 3.386 65.343 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 --- -41.3893 -40.4643 -11.9785 -0.0057 0.0029 0.0101 Low frequencies --- 35.8082 64.2375 92.6034 Diagonal vibrational polarizability: 28.6181794 30.2287149 45.3356653 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 -- 34.5989 63.3526 91.5780 Red. masses -- 4.5405 6.7451 4.9672 Frc consts -- 0.0032 0.0160 0.0245 IR Inten -- 0.6071 2.2264 0.6355 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.01 0.03 -0.01 -0.04 -0.09 -0.05 0.12 -0.02 2 8 0.01 0.13 -0.03 -0.13 0.26 -0.17 -0.02 0.15 -0.05 3 8 0.16 -0.08 0.15 0.25 -0.19 0.18 -0.04 0.11 0.07 4 6 -0.02 0.01 -0.02 0.11 0.07 0.01 -0.05 -0.10 0.05 5 1 -0.04 0.02 0.01 0.20 0.10 -0.02 -0.06 -0.12 0.04 6 6 0.04 -0.01 -0.06 0.03 0.01 0.11 -0.12 -0.08 0.09 7 1 0.10 -0.02 -0.09 0.02 0.01 0.18 -0.19 -0.08 0.14 8 6 -0.10 -0.03 0.02 -0.02 -0.03 0.01 0.02 -0.07 0.01 9 6 -0.30 -0.06 0.17 0.11 -0.06 -0.13 0.16 -0.05 -0.09 10 1 -0.41 -0.07 0.23 0.18 -0.06 -0.25 0.31 -0.04 -0.20 11 1 -0.37 -0.09 0.24 0.16 -0.10 -0.15 0.14 -0.03 -0.08 12 6 0.00 0.01 -0.07 -0.07 0.02 0.02 0.07 -0.09 -0.02 13 6 0.13 0.04 -0.21 -0.23 0.00 0.09 0.25 -0.05 -0.15 14 1 0.21 0.07 -0.29 -0.28 0.03 0.11 0.31 -0.05 -0.21 15 1 0.19 0.05 -0.27 -0.34 -0.06 0.15 0.34 -0.02 -0.22 16 6 -0.05 0.01 -0.02 0.04 0.08 -0.02 -0.01 -0.11 0.04 17 1 -0.08 0.03 0.01 0.08 0.13 -0.10 0.00 -0.13 0.05 18 6 0.00 -0.02 -0.04 -0.07 -0.04 0.13 -0.15 -0.08 0.12 19 1 0.04 -0.02 -0.06 -0.16 -0.09 0.21 -0.27 -0.08 0.20 4 5 6 A A A Frequencies -- 104.7603 114.2289 172.3608 Red. masses -- 6.5199 11.0683 10.9611 Frc consts -- 0.0422 0.0851 0.1919 IR Inten -- 1.4565 2.7029 7.5399 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 0.05 0.01 0.10 -0.20 -0.08 0.19 -0.07 0.10 2 8 0.28 -0.10 0.02 0.12 -0.08 -0.17 -0.41 0.20 0.44 3 8 0.16 0.05 -0.11 -0.47 0.11 0.44 -0.07 0.10 -0.04 4 6 0.01 -0.02 -0.10 0.16 0.07 -0.09 0.08 -0.03 -0.16 5 1 0.11 -0.04 -0.20 0.27 0.08 -0.17 0.13 -0.02 -0.19 6 6 -0.16 0.00 0.01 0.03 0.06 0.02 -0.08 -0.02 -0.01 7 1 -0.19 0.00 0.04 0.03 0.05 0.05 -0.18 -0.01 0.06 8 6 -0.16 0.00 0.05 -0.04 0.04 0.03 -0.03 -0.01 -0.07 9 6 -0.08 0.04 0.00 -0.01 0.04 0.00 -0.02 -0.01 -0.07 10 1 0.06 0.05 -0.08 0.06 0.04 -0.07 0.03 -0.01 -0.12 11 1 -0.15 0.06 0.04 -0.06 0.03 0.04 -0.07 -0.01 -0.04 12 6 -0.09 -0.02 0.00 0.03 0.06 -0.04 0.05 -0.03 -0.12 13 6 -0.11 -0.03 0.05 0.03 0.06 -0.05 -0.02 -0.06 -0.02 14 1 -0.07 -0.04 0.02 0.11 0.08 -0.11 0.04 -0.06 -0.06 15 1 -0.17 -0.04 0.12 -0.01 0.05 -0.01 -0.14 -0.07 0.11 16 6 -0.03 -0.02 -0.07 0.10 0.08 -0.09 0.20 -0.03 -0.27 17 1 0.01 -0.02 -0.11 0.15 0.11 -0.16 0.25 -0.03 -0.31 18 6 -0.34 0.00 0.14 -0.12 0.04 0.11 -0.07 -0.02 -0.03 19 1 -0.57 0.00 0.29 -0.28 0.02 0.22 -0.12 -0.03 0.01 7 8 9 A A A Frequencies -- 209.1712 235.3460 281.7465 Red. masses -- 3.7556 8.8223 16.3788 Frc consts -- 0.0968 0.2879 0.7660 IR Inten -- 0.8684 19.1521 81.1845 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.00 0.06 0.25 -0.17 -0.04 -0.16 -0.14 0.45 2 8 -0.05 -0.05 0.08 -0.04 0.27 -0.09 0.23 0.34 -0.36 3 8 0.02 -0.05 -0.02 -0.13 0.06 -0.23 -0.15 -0.06 -0.34 4 6 0.19 -0.02 -0.15 -0.12 -0.01 0.12 0.09 0.02 -0.06 5 1 0.35 -0.03 -0.27 -0.16 -0.02 0.14 0.07 0.04 -0.03 6 6 0.20 -0.02 -0.16 0.05 -0.03 -0.04 0.00 0.02 0.03 7 1 0.38 -0.03 -0.30 0.19 -0.03 -0.15 -0.07 0.02 0.09 8 6 -0.09 0.01 0.07 -0.04 -0.01 0.08 0.03 0.00 -0.04 9 6 0.08 0.04 -0.06 0.06 0.00 -0.01 -0.04 -0.03 -0.01 10 1 0.18 0.05 -0.12 0.04 0.00 0.01 0.00 -0.02 -0.08 11 1 0.14 0.06 -0.11 0.17 0.00 -0.10 -0.13 -0.06 0.08 12 6 -0.09 0.02 0.07 -0.12 0.00 0.14 0.10 0.01 -0.10 13 6 0.05 0.06 -0.09 0.00 0.05 -0.03 0.00 -0.03 0.04 14 1 0.11 0.09 -0.15 -0.04 0.07 -0.02 0.05 -0.05 0.02 15 1 0.11 0.06 -0.16 0.16 0.06 -0.22 -0.12 -0.03 0.18 16 6 -0.08 0.03 0.08 -0.28 0.00 0.28 0.20 0.01 -0.18 17 1 -0.19 0.04 0.17 -0.38 0.00 0.37 0.18 0.03 -0.16 18 6 -0.10 0.01 0.06 0.02 0.00 0.01 -0.04 0.00 0.04 19 1 -0.27 0.02 0.16 0.09 0.02 -0.05 -0.15 -0.02 0.11 10 11 12 A A A Frequencies -- 332.8863 390.8354 414.4372 Red. masses -- 2.5416 2.2890 2.4564 Frc consts -- 0.1659 0.2060 0.2486 IR Inten -- 0.3196 0.7856 3.8456 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 2 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 4 6 0.01 -0.02 0.01 -0.10 0.05 0.14 0.02 -0.01 0.00 5 1 0.00 -0.03 0.01 -0.36 0.12 0.40 -0.05 -0.04 0.04 6 6 -0.01 -0.02 0.02 0.16 0.01 -0.05 0.05 0.02 -0.05 7 1 -0.03 -0.02 0.05 0.46 -0.02 -0.22 0.05 0.02 -0.08 8 6 0.04 -0.05 0.00 -0.12 -0.03 -0.01 0.15 0.04 -0.12 9 6 0.09 0.17 0.15 0.01 0.09 -0.02 -0.07 -0.03 0.01 10 1 0.27 0.19 0.36 0.27 0.11 -0.04 0.04 -0.02 -0.19 11 1 -0.03 0.42 0.12 -0.12 0.22 0.02 -0.38 -0.14 0.30 12 6 0.04 -0.06 -0.01 0.01 -0.04 -0.11 0.17 0.01 -0.11 13 6 -0.17 -0.02 -0.19 0.03 -0.08 0.04 -0.05 -0.03 0.03 14 1 -0.29 0.22 -0.23 0.18 -0.18 -0.02 -0.38 -0.06 0.32 15 1 -0.27 -0.21 -0.35 -0.08 -0.02 0.27 0.09 -0.03 -0.14 16 6 0.04 -0.02 0.02 0.04 0.02 -0.06 -0.05 -0.01 0.12 17 1 0.03 -0.01 0.02 0.00 0.08 -0.06 -0.20 -0.02 0.26 18 6 0.00 -0.04 -0.01 -0.06 -0.04 0.03 -0.09 0.03 0.06 19 1 -0.02 -0.04 0.00 -0.05 -0.09 0.06 -0.35 0.02 0.22 13 14 15 A A A Frequencies -- 430.7323 477.2658 550.9148 Red. masses -- 2.6208 4.5943 3.9108 Frc consts -- 0.2865 0.6166 0.6993 IR Inten -- 2.6285 1.0050 0.8269 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 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 3 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.14 0.02 0.01 0.09 -0.11 0.15 -0.02 0.18 -0.06 5 1 0.34 0.04 -0.13 0.02 -0.22 0.07 -0.14 0.04 -0.10 6 6 -0.01 0.05 0.12 0.03 0.19 0.03 -0.05 0.18 -0.09 7 1 -0.16 0.05 0.29 -0.03 0.19 -0.14 -0.03 0.17 0.12 8 6 -0.02 -0.03 -0.17 -0.13 0.16 -0.01 0.05 -0.11 0.01 9 6 -0.05 0.13 -0.01 -0.12 0.04 -0.16 0.04 -0.10 0.04 10 1 -0.03 0.13 0.27 -0.31 0.03 -0.30 -0.24 -0.12 0.27 11 1 -0.06 0.34 -0.11 0.05 -0.16 -0.19 0.31 -0.08 -0.18 12 6 -0.11 -0.08 -0.07 0.01 -0.18 0.08 0.04 -0.10 0.05 13 6 0.08 -0.10 0.04 -0.04 -0.16 -0.11 0.03 -0.11 0.01 14 1 0.04 -0.35 0.22 -0.05 0.06 -0.24 0.26 -0.05 -0.20 15 1 0.34 0.11 0.03 -0.16 -0.33 -0.22 -0.17 -0.16 0.19 16 6 -0.10 0.04 0.05 0.13 -0.12 0.10 0.12 0.13 0.19 17 1 -0.15 0.16 0.02 0.16 -0.04 0.01 0.05 0.12 0.23 18 6 0.05 -0.05 -0.02 0.03 0.20 0.02 -0.16 -0.06 -0.19 19 1 0.06 -0.17 0.04 0.14 0.12 -0.01 -0.30 -0.07 -0.07 16 17 18 A A A Frequencies -- 584.1731 597.2494 709.7341 Red. masses -- 1.2442 1.1510 2.9382 Frc consts -- 0.2502 0.2419 0.8720 IR Inten -- 9.3479 0.9790 1.4808 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 0.04 -0.02 -0.03 0.02 0.02 -0.03 -0.02 0.06 5 1 0.08 -0.01 -0.12 -0.08 0.02 0.06 -0.10 -0.01 0.12 6 6 -0.04 0.04 0.00 0.02 0.01 -0.02 0.06 0.03 -0.04 7 1 0.04 0.03 0.00 0.11 0.00 -0.07 -0.01 0.03 0.00 8 6 -0.05 -0.03 0.05 0.00 -0.01 0.01 0.20 0.01 -0.16 9 6 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.02 10 1 0.50 0.02 -0.40 -0.20 -0.02 0.18 0.11 0.00 -0.09 11 1 -0.42 -0.05 0.36 0.23 0.01 -0.17 -0.36 -0.04 0.31 12 6 -0.02 -0.03 0.03 -0.03 -0.01 0.04 -0.22 -0.03 0.20 13 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 14 1 -0.15 -0.06 0.15 -0.42 -0.09 0.39 0.28 0.08 -0.26 15 1 0.20 0.02 -0.17 0.46 0.10 -0.44 0.01 0.04 0.01 16 6 0.03 0.03 0.03 0.06 0.00 -0.05 0.03 -0.02 -0.06 17 1 0.11 0.03 -0.05 0.17 0.00 -0.15 0.26 0.00 -0.30 18 6 0.00 -0.01 -0.06 -0.04 -0.01 0.01 -0.02 0.00 -0.01 19 1 0.24 0.00 -0.21 -0.08 -0.01 0.03 -0.42 -0.03 0.26 19 20 21 A A A Frequencies -- 803.7957 819.1937 838.1242 Red. masses -- 1.2404 5.7550 3.3606 Frc consts -- 0.4722 2.2755 1.3909 IR Inten -- 87.3973 1.5622 0.4433 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 0.01 0.01 0.01 0.00 0.01 0.01 0.01 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 -0.04 0.01 0.04 0.16 -0.21 0.23 0.02 -0.04 0.02 5 1 0.39 -0.07 -0.35 0.16 -0.31 0.09 -0.13 -0.14 0.04 6 6 -0.05 0.00 0.03 0.03 0.33 0.01 0.01 -0.08 0.00 7 1 0.52 -0.04 -0.37 -0.07 0.31 -0.05 -0.03 -0.09 0.22 8 6 0.05 0.00 -0.06 -0.03 -0.13 0.06 -0.12 -0.01 -0.12 9 6 0.00 0.00 -0.01 0.07 -0.11 0.06 -0.12 0.06 -0.14 10 1 -0.11 -0.01 0.10 0.22 -0.10 0.21 0.05 0.08 0.04 11 1 0.01 0.02 -0.03 0.07 0.06 -0.02 -0.22 0.38 -0.22 12 6 0.02 0.01 -0.01 0.03 0.14 -0.10 0.08 0.10 0.10 13 6 0.00 0.01 0.00 -0.03 0.16 0.02 0.04 0.16 0.08 14 1 0.05 0.03 -0.04 -0.03 0.04 0.10 -0.11 0.48 0.00 15 1 -0.09 -0.02 0.08 -0.01 0.27 0.17 -0.07 -0.02 -0.09 16 6 -0.02 0.00 0.04 -0.12 -0.16 -0.10 0.14 -0.04 0.14 17 1 0.27 -0.02 -0.23 -0.04 -0.03 -0.23 0.23 -0.18 0.13 18 6 -0.06 -0.01 0.04 -0.11 -0.03 -0.20 -0.04 -0.17 -0.08 19 1 0.29 -0.01 -0.18 -0.14 -0.17 -0.09 -0.01 -0.28 -0.03 22 23 24 A A A Frequencies -- 905.3790 945.3818 949.9311 Red. masses -- 1.4623 1.5707 1.5814 Frc consts -- 0.7062 0.8271 0.8408 IR Inten -- 8.7897 5.9721 1.6942 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 2 8 0.02 0.02 0.02 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 8 -0.01 -0.02 0.00 0.03 0.05 0.01 0.00 0.00 0.00 4 6 -0.07 0.02 0.05 -0.06 0.02 0.01 0.01 0.02 0.02 5 1 0.30 -0.03 -0.28 0.25 0.02 -0.22 0.14 0.14 0.04 6 6 0.06 -0.03 -0.05 -0.03 0.04 0.04 0.03 0.01 0.01 7 1 -0.29 -0.01 0.22 0.19 0.03 -0.19 0.02 0.00 0.20 8 6 -0.05 0.01 0.04 -0.02 -0.02 0.01 0.01 0.03 0.00 9 6 0.00 0.01 0.00 -0.02 -0.08 -0.03 0.02 0.09 0.03 10 1 0.02 0.01 -0.09 0.28 -0.04 0.23 -0.28 0.05 -0.33 11 1 0.05 -0.03 -0.02 -0.11 0.28 -0.12 0.14 -0.34 0.13 12 6 0.04 0.00 -0.04 0.02 -0.01 0.02 0.02 -0.02 0.02 13 6 0.00 -0.02 -0.01 0.05 -0.03 0.06 0.08 -0.04 0.08 14 1 -0.03 -0.04 0.03 -0.10 0.29 -0.04 -0.15 0.42 -0.06 15 1 -0.06 -0.03 0.06 -0.07 -0.28 -0.21 -0.15 -0.42 -0.27 16 6 -0.06 0.01 0.06 -0.01 0.01 -0.07 -0.08 0.01 -0.08 17 1 0.48 -0.01 -0.44 -0.25 0.00 0.18 -0.13 0.08 -0.06 18 6 0.08 0.00 -0.04 0.09 0.05 -0.02 -0.06 -0.08 -0.05 19 1 -0.39 0.02 0.25 -0.35 0.01 0.27 0.08 -0.12 -0.10 25 26 27 A A A Frequencies -- 956.3710 972.1128 987.7141 Red. masses -- 1.8814 3.1959 1.7539 Frc consts -- 1.0139 1.7794 1.0081 IR Inten -- 10.2730 19.1766 1.0949 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.03 -0.02 0.04 -0.06 0.00 -0.01 0.02 2 8 -0.07 -0.06 -0.07 0.14 0.11 0.14 -0.05 -0.04 -0.05 3 8 0.05 0.09 0.01 -0.11 -0.19 -0.02 0.04 0.07 0.00 4 6 -0.03 -0.01 0.05 0.04 0.00 -0.03 0.11 -0.01 -0.09 5 1 0.19 -0.10 -0.19 -0.13 0.02 0.11 -0.45 0.09 0.41 6 6 -0.04 -0.02 0.04 -0.12 0.01 0.09 -0.08 0.00 0.05 7 1 0.26 -0.04 -0.07 0.53 -0.04 -0.33 0.27 -0.02 -0.22 8 6 -0.02 0.02 0.01 -0.03 0.00 0.02 -0.01 0.00 0.01 9 6 0.01 0.10 0.03 0.00 0.04 0.02 0.00 0.00 0.01 10 1 -0.23 0.07 -0.39 -0.04 0.03 -0.18 0.01 0.00 -0.03 11 1 0.15 -0.32 0.10 0.07 -0.11 0.03 0.03 -0.02 -0.01 12 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.06 0.03 -0.05 0.00 0.01 0.00 0.03 -0.01 0.00 14 1 0.09 -0.25 0.03 -0.01 0.00 0.01 -0.07 0.06 0.03 15 1 0.12 0.29 0.15 0.03 0.02 -0.02 -0.10 -0.10 0.01 16 6 0.08 -0.02 0.01 0.03 -0.01 -0.02 -0.10 0.02 0.07 17 1 -0.16 -0.04 0.25 -0.16 -0.01 0.16 0.42 0.03 -0.43 18 6 0.04 -0.07 -0.08 0.11 -0.03 -0.08 0.05 0.00 -0.03 19 1 -0.32 -0.12 0.18 -0.47 -0.08 0.31 -0.17 0.00 0.10 28 29 30 A A A Frequencies -- 1031.7423 1038.8560 1108.3963 Red. masses -- 1.3899 1.3597 1.7990 Frc consts -- 0.8717 0.8645 1.3022 IR Inten -- 1.4762 161.8427 4.8885 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 0.00 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.09 0.02 -0.14 5 1 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.21 -0.13 -0.17 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 0.07 7 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.18 0.11 0.26 8 6 -0.04 0.00 0.03 0.03 0.00 -0.03 -0.01 -0.02 -0.02 9 6 0.09 0.01 -0.07 -0.09 -0.01 0.08 0.00 0.01 0.01 10 1 -0.38 -0.03 0.30 0.39 0.03 -0.32 -0.03 0.01 -0.03 11 1 -0.36 -0.04 0.30 0.39 0.04 -0.32 0.03 -0.06 0.02 12 6 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.00 0.03 13 6 -0.09 -0.02 0.08 -0.08 -0.02 0.08 -0.01 0.00 -0.01 14 1 0.36 0.08 -0.34 0.35 0.08 -0.32 0.03 -0.07 0.00 15 1 0.36 0.09 -0.34 0.34 0.08 -0.32 0.00 0.03 0.02 16 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.06 -0.05 -0.02 17 1 0.05 0.00 -0.04 0.05 0.00 -0.05 0.17 -0.59 0.10 18 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 0.06 19 1 -0.04 0.00 0.02 0.05 0.00 -0.03 0.19 -0.49 0.21 31 32 33 A A A Frequencies -- 1157.9009 1190.2871 1233.0561 Red. masses -- 1.4358 1.0670 19.9358 Frc consts -- 1.1342 0.8906 17.8587 IR Inten -- 13.0353 2.3287 199.2686 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 0.32 0.39 0.18 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 -0.24 -0.36 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.54 -0.01 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.27 0.46 0.26 -0.30 -0.48 -0.26 -0.01 -0.02 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 7 1 0.32 -0.04 0.40 0.39 -0.04 0.52 -0.03 0.00 0.00 8 6 0.03 0.09 0.04 0.02 0.04 0.02 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.06 -0.01 0.07 0.03 0.00 0.04 0.00 0.00 0.02 11 1 -0.09 0.20 -0.09 -0.02 0.05 -0.02 -0.01 0.00 0.00 12 6 0.07 -0.02 0.07 -0.03 0.00 -0.03 0.00 0.00 -0.01 13 6 -0.03 -0.02 -0.04 0.01 -0.01 0.01 -0.01 0.00 0.01 14 1 0.07 -0.22 0.02 -0.01 0.03 -0.01 0.02 0.03 -0.04 15 1 0.03 0.07 0.06 -0.01 -0.03 -0.02 0.03 0.01 -0.01 16 6 -0.06 -0.02 -0.04 0.00 -0.02 0.00 -0.01 0.01 0.02 17 1 0.04 -0.31 0.06 -0.09 0.26 -0.10 0.07 0.05 -0.09 18 6 -0.04 -0.03 -0.06 0.01 -0.01 0.01 -0.02 0.00 0.00 19 1 -0.11 0.27 -0.15 -0.06 0.28 -0.09 -0.05 0.13 -0.05 34 35 36 A A A Frequencies -- 1259.8708 1311.1220 1328.9174 Red. masses -- 1.3674 1.2738 1.1908 Frc consts -- 1.2788 1.2901 1.2390 IR Inten -- 0.0380 9.2863 30.6808 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 0.01 0.02 0.03 0.03 0.03 -0.03 0.00 -0.04 5 1 0.03 0.02 0.02 -0.19 -0.31 -0.16 0.00 0.04 -0.01 6 6 0.00 0.01 0.01 0.03 0.00 0.04 0.02 0.03 0.03 7 1 0.03 0.01 0.04 -0.24 0.03 -0.33 -0.04 0.04 -0.05 8 6 -0.03 -0.09 -0.05 0.03 0.02 0.03 0.00 -0.07 -0.01 9 6 0.02 0.02 0.02 0.00 -0.01 0.00 0.02 -0.01 0.02 10 1 -0.05 0.00 -0.06 -0.22 -0.01 -0.26 -0.31 -0.02 -0.37 11 1 0.06 -0.13 0.05 -0.12 0.38 -0.11 -0.11 0.38 -0.10 12 6 -0.09 0.03 -0.08 0.03 0.02 0.04 0.04 -0.04 0.03 13 6 0.03 0.01 0.03 -0.01 0.01 -0.01 -0.01 -0.03 -0.01 14 1 -0.05 0.14 -0.01 0.17 -0.38 0.08 -0.19 0.40 -0.10 15 1 -0.04 -0.09 -0.07 -0.13 -0.25 -0.21 0.21 0.36 0.31 16 6 0.03 0.01 0.02 -0.04 0.05 -0.05 -0.02 -0.02 -0.01 17 1 0.20 -0.61 0.23 0.02 -0.16 0.04 -0.06 0.15 -0.07 18 6 0.02 0.02 0.02 0.00 -0.08 0.00 0.01 -0.01 0.02 19 1 -0.14 0.62 -0.18 -0.05 0.16 -0.08 -0.04 0.23 -0.06 37 38 39 A A A Frequencies -- 1349.5480 1376.4048 1409.1279 Red. masses -- 1.4473 1.8883 5.3406 Frc consts -- 1.5531 2.1077 6.2480 IR Inten -- 3.0873 9.6977 23.1195 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 0.01 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 0.03 0.04 0.02 0.07 0.02 0.08 -0.15 -0.08 -0.17 5 1 -0.16 -0.25 -0.14 -0.04 -0.14 -0.02 0.19 0.39 0.12 6 6 0.03 -0.01 0.05 -0.06 -0.06 -0.07 0.14 0.11 0.17 7 1 -0.19 0.01 -0.27 0.05 -0.06 0.08 -0.25 0.11 -0.36 8 6 0.00 0.08 0.01 0.06 0.11 0.08 0.10 0.25 0.14 9 6 -0.04 0.02 -0.04 0.03 -0.06 0.03 0.00 -0.04 -0.01 10 1 0.31 0.04 0.37 -0.11 -0.04 -0.13 0.09 0.00 0.11 11 1 0.10 -0.38 0.08 -0.10 0.35 -0.07 -0.04 0.15 -0.03 12 6 0.04 -0.04 0.04 -0.09 0.00 -0.10 -0.20 0.04 -0.21 13 6 -0.01 -0.05 -0.02 0.02 -0.07 0.00 0.02 -0.02 0.02 14 1 -0.15 0.28 -0.09 -0.17 0.32 -0.10 -0.07 0.14 -0.04 15 1 0.17 0.27 0.25 0.10 0.12 0.13 -0.05 -0.10 -0.08 16 6 -0.05 0.05 -0.05 0.00 0.06 0.00 0.12 -0.13 0.14 17 1 0.03 -0.18 0.04 0.15 -0.44 0.17 0.00 0.22 -0.07 18 6 -0.01 -0.09 -0.01 -0.02 0.03 -0.04 -0.02 -0.22 -0.02 19 1 -0.06 0.17 -0.09 0.11 -0.50 0.15 -0.06 0.18 -0.12 40 41 42 A A A Frequencies -- 1653.5871 1719.4720 1751.6814 Red. masses -- 9.9137 9.3594 9.8377 Frc consts -- 15.9713 16.3038 17.7850 IR Inten -- 46.2654 14.5481 0.2620 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.15 0.48 0.08 0.05 0.36 0.00 -0.01 -0.04 -0.01 5 1 -0.05 0.22 -0.06 -0.18 -0.11 -0.19 0.00 -0.02 0.02 6 6 -0.20 0.13 -0.29 0.21 -0.27 0.33 0.03 -0.03 0.05 7 1 -0.14 0.16 -0.16 -0.13 -0.18 -0.18 -0.01 -0.04 0.00 8 6 -0.03 0.06 -0.02 -0.05 0.01 -0.05 -0.33 0.26 -0.37 9 6 0.01 0.00 0.01 0.06 -0.06 0.06 0.25 -0.23 0.27 10 1 0.01 0.00 0.01 -0.01 -0.07 -0.02 0.00 -0.23 -0.02 11 1 0.01 0.01 0.02 0.02 0.03 0.03 0.13 0.07 0.17 12 6 -0.02 0.04 0.00 -0.01 -0.12 -0.05 0.04 0.41 0.15 13 6 -0.01 0.01 -0.01 -0.01 0.14 0.03 0.00 -0.32 -0.08 14 1 0.00 -0.02 0.00 0.04 0.02 0.05 -0.08 -0.10 -0.12 15 1 -0.02 0.02 -0.01 -0.06 0.04 -0.05 0.10 -0.11 0.09 16 6 -0.03 -0.50 0.00 -0.02 -0.34 0.02 0.02 0.00 0.02 17 1 -0.17 -0.04 -0.11 -0.10 -0.02 -0.10 -0.01 0.11 0.00 18 6 0.16 -0.25 0.23 -0.19 0.33 -0.29 -0.01 -0.02 -0.02 19 1 0.09 0.05 0.11 -0.09 -0.12 -0.13 -0.06 0.10 -0.07 43 44 45 A A A Frequencies -- 1759.0404 2724.0944 2725.1082 Red. masses -- 9.7998 1.0940 1.0954 Frc consts -- 17.8657 4.7830 4.7929 IR Inten -- 2.2700 34.0076 40.8424 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 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.02 -0.02 0.02 -0.03 0.03 -0.01 0.01 -0.01 6 6 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.02 -0.03 0.00 0.02 0.00 0.00 0.02 0.00 8 6 0.21 -0.28 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 -0.19 0.19 -0.20 -0.01 -0.03 -0.02 -0.02 -0.07 -0.03 10 1 0.00 0.18 0.01 -0.03 0.34 0.00 -0.06 0.64 -0.01 11 1 -0.09 -0.11 -0.12 0.18 0.10 0.23 0.35 0.20 0.44 12 6 -0.04 0.52 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.41 -0.09 -0.05 0.01 -0.05 0.03 -0.01 0.03 14 1 -0.14 -0.07 -0.16 0.32 0.28 0.41 -0.17 -0.15 -0.22 15 1 0.13 -0.15 0.11 0.36 -0.45 0.27 -0.19 0.24 -0.14 16 6 0.01 -0.13 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 1 -0.07 0.09 -0.06 -0.09 -0.06 -0.10 0.04 0.03 0.04 18 6 -0.06 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 -0.10 -0.02 -0.04 -0.03 -0.06 -0.05 -0.04 -0.09 46 47 48 A A A Frequencies -- 2738.3476 2743.1369 2750.8457 Red. masses -- 1.0709 1.0711 1.0734 Frc consts -- 4.7311 4.7486 4.7855 IR Inten -- 119.1186 42.3197 83.0449 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 0.01 -0.02 0.02 0.00 -0.01 0.01 0.03 -0.04 0.04 5 1 -0.21 0.28 -0.28 -0.08 0.10 -0.10 -0.37 0.50 -0.51 6 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 7 1 -0.01 -0.13 0.00 0.02 0.28 0.01 -0.03 -0.35 -0.01 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.04 0.00 0.01 -0.11 0.00 0.00 -0.01 0.00 11 1 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.04 0.06 0.00 0.01 0.01 0.01 0.01 0.02 15 1 0.07 -0.09 0.05 0.02 -0.03 0.02 -0.04 0.05 -0.03 16 6 -0.04 -0.03 -0.04 -0.01 -0.01 -0.01 0.02 0.01 0.02 17 1 0.51 0.34 0.53 0.17 0.11 0.18 -0.29 -0.19 -0.30 18 6 -0.01 -0.01 -0.02 0.03 0.02 0.05 0.00 0.01 0.01 19 1 0.14 0.11 0.23 -0.44 -0.35 -0.70 -0.05 -0.04 -0.08 49 50 51 A A A Frequencies -- 2764.4210 2779.5051 2786.5152 Red. masses -- 1.0773 1.0548 1.0545 Frc consts -- 4.8508 4.8012 4.8243 IR Inten -- 211.9531 232.4256 114.2580 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 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.15 0.21 -0.21 -0.01 0.02 -0.02 0.03 -0.03 0.04 6 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.07 0.87 0.02 0.00 -0.05 0.00 -0.01 -0.09 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 -0.02 0.03 0.03 -0.02 0.03 10 1 0.00 0.09 0.00 -0.02 0.47 0.02 -0.02 0.47 0.01 11 1 -0.04 -0.03 -0.05 -0.29 -0.20 -0.37 -0.29 -0.20 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.04 0.01 0.00 -0.04 -0.01 14 1 0.02 0.01 0.03 -0.30 -0.21 -0.37 0.29 0.21 0.37 15 1 -0.03 0.03 -0.02 0.28 -0.32 0.22 -0.28 0.32 -0.22 16 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.09 -0.06 -0.09 -0.01 -0.01 -0.02 0.04 0.02 0.04 18 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.14 0.11 0.22 -0.01 -0.01 -0.02 -0.03 -0.02 -0.05 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 -- 1382.325951754.048042041.16817 X 0.99665 -0.04551 0.06801 Y 0.04599 0.99893 -0.00545 Z -0.06768 0.00856 0.99767 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06266 0.04938 0.04243 Rotational constants (GHZ): 1.30558 1.02890 0.88417 Zero-point vibrational energy 344909.5 (Joules/Mol) 82.43534 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.78 91.15 131.76 150.73 164.35 (Kelvin) 247.99 300.95 338.61 405.37 478.95 562.32 596.28 619.73 686.68 792.64 840.49 859.31 1021.15 1156.48 1178.64 1205.87 1302.64 1360.19 1366.74 1376.00 1398.65 1421.10 1484.45 1494.68 1594.73 1665.96 1712.56 1774.09 1812.67 1886.41 1912.01 1941.70 1980.34 2027.42 2379.14 2473.93 2520.28 2530.86 3919.36 3920.82 3939.87 3946.76 3957.85 3977.38 3999.08 4009.17 Zero-point correction= 0.131369 (Hartree/Particle) Thermal correction to Energy= 0.143000 Thermal correction to Enthalpy= 0.143944 Thermal correction to Gibbs Free Energy= 0.092907 Sum of electronic and zero-point Energies= 0.132039 Sum of electronic and thermal Energies= 0.143670 Sum of electronic and thermal Enthalpies= 0.144614 Sum of electronic and thermal Free Energies= 0.093577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.734 41.209 107.416 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.983 Vibrational 87.956 35.248 36.169 Vibration 1 0.594 1.983 5.547 Vibration 2 0.597 1.972 4.350 Vibration 3 0.602 1.955 3.626 Vibration 4 0.605 1.945 3.364 Vibration 5 0.607 1.938 3.196 Vibration 6 0.626 1.876 2.410 Vibration 7 0.642 1.827 2.051 Vibration 8 0.655 1.787 1.838 Vibration 9 0.681 1.707 1.523 Vibration 10 0.715 1.610 1.246 Vibration 11 0.759 1.490 0.997 Vibration 12 0.778 1.439 0.911 Vibration 13 0.792 1.403 0.856 Vibration 14 0.834 1.300 0.717 Vibration 15 0.906 1.138 0.542 Vibration 16 0.941 1.066 0.478 Vibration 17 0.955 1.038 0.454 Q Log10(Q) Ln(Q) Total Bot 0.184486D-42 -42.734037 -98.398756 Total V=0 0.491378D+18 17.691415 40.735990 Vib (Bot) 0.270606D-56 -56.567663 -130.251857 Vib (Bot) 1 0.598240D+01 0.776876 1.788822 Vib (Bot) 2 0.325827D+01 0.512987 1.181197 Vib (Bot) 3 0.224451D+01 0.351122 0.808489 Vib (Bot) 4 0.195718D+01 0.291630 0.671504 Vib (Bot) 5 0.179135D+01 0.253181 0.582971 Vib (Bot) 6 0.116830D+01 0.067556 0.155553 Vib (Bot) 7 0.949854D+00 -0.022343 -0.051447 Vib (Bot) 8 0.834912D+00 -0.078359 -0.180429 Vib (Bot) 9 0.681763D+00 -0.166367 -0.383073 Vib (Bot) 10 0.560292D+00 -0.251585 -0.579297 Vib (Bot) 11 0.459078D+00 -0.338114 -0.778536 Vib (Bot) 12 0.425476D+00 -0.371125 -0.854547 Vib (Bot) 13 0.404286D+00 -0.393311 -0.905632 Vib (Bot) 14 0.351247D+00 -0.454387 -1.046265 Vib (Bot) 15 0.284608D+00 -0.545753 -1.256643 Vib (Bot) 16 0.259760D+00 -0.585428 -1.347997 Vib (Bot) 17 0.250719D+00 -0.600812 -1.383421 Vib (V=0) 0.720758D+04 3.857790 8.882889 Vib (V=0) 1 0.650326D+01 0.813131 1.872304 Vib (V=0) 2 0.379641D+01 0.579373 1.334056 Vib (V=0) 3 0.279953D+01 0.447085 1.029452 Vib (V=0) 4 0.252004D+01 0.401407 0.924273 Vib (V=0) 5 0.235982D+01 0.372880 0.858587 Vib (V=0) 6 0.177080D+01 0.248170 0.571432 Vib (V=0) 7 0.157342D+01 0.196844 0.453249 Vib (V=0) 8 0.147318D+01 0.168256 0.387423 Vib (V=0) 9 0.134546D+01 0.128870 0.296735 Vib (V=0) 10 0.125095D+01 0.097240 0.223904 Vib (V=0) 11 0.117879D+01 0.071435 0.164486 Vib (V=0) 12 0.115653D+01 0.063156 0.145423 Vib (V=0) 13 0.114300D+01 0.058046 0.133655 Vib (V=0) 14 0.111104D+01 0.045731 0.105300 Vib (V=0) 15 0.107533D+01 0.031541 0.072625 Vib (V=0) 16 0.106345D+01 0.026717 0.061518 Vib (V=0) 17 0.105934D+01 0.025035 0.057645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.796364D+06 5.901112 13.587812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007958587 0.000042939 -0.011914791 2 8 0.005074164 0.002482064 -0.003085564 3 8 -0.000004895 0.000043984 -0.000009526 4 6 0.000021387 0.000019153 -0.000006893 5 1 -0.000001762 -0.000006878 -0.000000137 6 6 -0.000014762 -0.000016876 -0.000015041 7 1 0.000006979 0.000004808 0.000004253 8 6 0.000008339 0.000011477 -0.000000052 9 6 0.000007719 0.000000806 -0.000002710 10 1 -0.000002321 -0.000000581 0.000004184 11 1 0.000003615 0.000000707 -0.000001173 12 6 -0.000010469 0.000002208 -0.000003687 13 6 0.000000073 -0.000015136 0.000004886 14 1 0.000005666 0.000001853 -0.000005430 15 1 0.000000743 -0.000001184 0.000001476 16 6 -0.007968648 -0.000087476 0.011967104 17 1 -0.000006039 0.000000095 0.000001729 18 6 -0.005069126 -0.002482679 0.003056533 19 1 -0.000009248 0.000000714 0.000004838 ------------------------------------------------------------------- Cartesian Forces: Max 0.011967104 RMS 0.002945878 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013354311 RMS 0.001503454 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 --- 0.00110 0.00265 0.00848 0.00881 0.01036 Eigenvalues --- 0.01590 0.01681 0.01778 0.01874 0.01927 Eigenvalues --- 0.02041 0.02330 0.02491 0.02774 0.02997 Eigenvalues --- 0.04148 0.04438 0.04492 0.06057 0.07666 Eigenvalues --- 0.08553 0.08596 0.10067 0.10401 0.10738 Eigenvalues --- 0.10786 0.10883 0.12933 0.14768 0.15289 Eigenvalues --- 0.17577 0.26024 0.26066 0.26821 0.26843 Eigenvalues --- 0.26944 0.27724 0.27920 0.28014 0.33280 Eigenvalues --- 0.36100 0.38218 0.40383 0.46930 0.52348 Eigenvalues --- 0.59930 0.65541 0.75250 0.761961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 65.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090984 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 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 2.69512 -0.00043 0.00000 0.00007 0.00007 2.69520 R2 2.67947 0.00004 0.00000 0.00016 0.00016 2.67963 R3 4.53534 0.01335 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00711 0.00000 0.00000 0.00000 4.63088 R5 2.05925 0.00000 0.00000 0.00001 0.00001 2.05926 R6 2.73741 0.00024 0.00000 0.00007 0.00007 2.73748 R7 2.56796 0.00007 0.00000 -0.00001 -0.00001 2.56795 R8 2.05524 0.00000 0.00000 -0.00001 -0.00001 2.05523 R9 2.55796 0.00015 0.00000 -0.00002 -0.00002 2.55794 R10 2.53721 -0.00001 0.00000 0.00000 0.00000 2.53721 R11 2.80997 0.00026 0.00000 -0.00004 -0.00004 2.80993 R12 2.78940 0.00013 0.00000 0.00002 0.00002 2.78942 R13 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R14 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R15 2.53676 -0.00002 0.00000 -0.00003 -0.00003 2.53673 R16 2.79602 0.00007 0.00000 -0.00001 -0.00001 2.79601 R17 2.04203 0.00000 0.00000 0.00001 0.00001 2.04204 R18 2.04207 0.00000 0.00000 -0.00001 -0.00001 2.04206 R19 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R20 2.06225 0.00000 0.00000 0.00001 0.00001 2.06226 A1 2.34232 0.00033 0.00000 -0.00048 -0.00048 2.34184 A2 1.73614 -0.00145 0.00000 0.00061 0.00061 1.73675 A3 1.80852 0.00061 0.00000 -0.00113 -0.00113 1.80739 A4 1.98211 0.00055 0.00000 -0.00057 -0.00057 1.98155 A5 2.05690 -0.00005 0.00000 -0.00009 -0.00009 2.05681 A6 2.12452 -0.00001 0.00000 0.00007 0.00007 2.12459 A7 2.09776 0.00007 0.00000 0.00004 0.00004 2.09780 A8 2.06013 -0.00005 0.00000 -0.00009 -0.00009 2.06004 A9 2.09213 0.00015 0.00000 0.00001 0.00001 2.09214 A10 2.12675 -0.00009 0.00000 0.00009 0.00009 2.12684 A11 2.14708 -0.00005 0.00000 -0.00003 -0.00003 2.14704 A12 2.10182 -0.00005 0.00000 0.00002 0.00002 2.10184 A13 2.03427 0.00010 0.00000 0.00002 0.00002 2.03429 A14 2.15908 0.00000 0.00000 -0.00001 -0.00001 2.15907 A15 2.15201 0.00000 0.00000 -0.00001 -0.00001 2.15200 A16 1.97206 0.00000 0.00000 0.00002 0.00002 1.97208 A17 2.15001 -0.00005 0.00000 0.00003 0.00003 2.15004 A18 2.03062 0.00011 0.00000 0.00000 0.00000 2.03062 A19 2.10208 -0.00006 0.00000 -0.00003 -0.00003 2.10205 A20 2.15468 0.00000 0.00000 -0.00002 -0.00002 2.15467 A21 2.15732 0.00000 0.00000 0.00000 0.00000 2.15733 A22 1.97116 0.00000 0.00000 0.00001 0.00001 1.97117 A23 1.64244 -0.00019 0.00000 -0.00073 -0.00073 1.64170 A24 1.53070 -0.00010 0.00000 0.00033 0.00033 1.53102 A25 1.74076 0.00016 0.00000 0.00035 0.00035 1.74111 A26 2.11770 -0.00014 0.00000 -0.00004 -0.00004 2.11767 A27 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A28 2.02632 0.00009 0.00000 -0.00002 -0.00002 2.02630 A29 1.53123 0.00056 0.00000 0.00020 0.00020 1.53143 A30 1.44071 0.00043 0.00000 -0.00043 -0.00043 1.44028 A31 1.79740 -0.00080 0.00000 0.00026 0.00026 1.79766 A32 2.13679 -0.00025 0.00000 0.00004 0.00004 2.13683 A33 2.11582 0.00011 0.00000 0.00001 0.00001 2.11583 A34 2.02906 0.00012 0.00000 -0.00005 -0.00005 2.02901 D1 -2.03643 0.00038 0.00000 0.00037 0.00037 -2.03605 D2 0.05260 -0.00016 0.00000 -0.00103 -0.00103 0.05157 D3 0.96796 0.00002 0.00000 0.00095 0.00095 0.96891 D4 -1.14843 0.00016 0.00000 0.00096 0.00096 -1.14746 D5 3.10854 0.00008 0.00000 0.00091 0.00091 3.10945 D6 -2.86910 -0.00009 0.00000 0.00012 0.00012 -2.86898 D7 1.29770 0.00005 0.00000 0.00013 0.00013 1.29783 D8 -0.72852 -0.00003 0.00000 0.00008 0.00008 -0.72844 D9 -1.07284 0.00021 0.00000 0.00098 0.00098 -1.07185 D10 1.07606 -0.00020 0.00000 0.00104 0.00104 1.07710 D11 3.08880 0.00003 0.00000 0.00090 0.00090 3.08970 D12 -0.02032 0.00020 0.00000 0.00027 0.00027 -0.02005 D13 -3.06574 0.00000 0.00000 0.00018 0.00018 -3.06556 D14 3.02677 0.00029 0.00000 0.00054 0.00054 3.02731 D15 -0.01865 0.00009 0.00000 0.00045 0.00045 -0.01820 D16 1.76853 0.00017 0.00000 -0.00006 -0.00006 1.76847 D17 -2.94722 -0.00007 0.00000 -0.00012 -0.00012 -2.94735 D18 -0.04645 0.00010 0.00000 -0.00002 -0.00002 -0.04647 D19 -1.27483 0.00008 0.00000 -0.00033 -0.00033 -1.27515 D20 0.29261 -0.00017 0.00000 -0.00039 -0.00039 0.29221 D21 -3.08980 0.00000 0.00000 -0.00029 -0.00029 -3.09010 D22 1.17550 0.00087 0.00000 0.00002 0.00002 1.17552 D23 -0.21537 -0.00005 0.00000 0.00040 0.00040 -0.21496 D24 2.98757 0.00030 0.00000 0.00045 0.00045 2.98801 D25 -1.86614 0.00066 0.00000 -0.00007 -0.00007 -1.86621 D26 3.02618 -0.00026 0.00000 0.00032 0.00032 3.02649 D27 -0.05407 0.00008 0.00000 0.00036 0.00036 -0.05371 D28 0.00273 0.00007 0.00000 -0.00022 -0.00022 0.00251 D29 3.13389 0.00007 0.00000 -0.00026 -0.00026 3.13363 D30 3.13931 -0.00008 0.00000 0.00002 0.00002 3.13933 D31 -0.01272 -0.00008 0.00000 -0.00003 -0.00003 -0.01274 D32 0.12123 -0.00019 0.00000 0.00140 0.00140 0.12262 D33 -3.05335 -0.00029 0.00000 0.00147 0.00147 -3.05187 D34 -3.01553 -0.00005 0.00000 0.00117 0.00117 -3.01437 D35 0.09308 -0.00015 0.00000 0.00124 0.00124 0.09432 D36 1.87452 -0.00079 0.00000 -0.00142 -0.00142 1.87310 D37 -2.96862 0.00022 0.00000 -0.00147 -0.00147 -2.97009 D38 0.11448 -0.00010 0.00000 -0.00151 -0.00151 0.11298 D39 -1.27177 -0.00093 0.00000 -0.00120 -0.00120 -1.27297 D40 0.16827 0.00008 0.00000 -0.00125 -0.00125 0.16702 D41 -3.03181 -0.00024 0.00000 -0.00129 -0.00129 -3.03310 D42 -3.13462 -0.00004 0.00000 0.00039 0.00039 -3.13422 D43 -0.00052 -0.00005 0.00000 0.00027 0.00027 -0.00025 D44 0.04126 0.00006 0.00000 0.00031 0.00031 0.04157 D45 -3.10783 0.00005 0.00000 0.00019 0.00019 -3.10764 D46 1.30767 -0.00009 0.00000 -0.00114 -0.00114 1.30652 D47 -0.32261 0.00020 0.00000 -0.00048 -0.00048 -0.32309 D48 3.04812 0.00004 0.00000 -0.00059 -0.00059 3.04753 D49 -1.86594 -0.00018 0.00000 -0.00107 -0.00107 -1.86701 D50 2.78697 0.00010 0.00000 -0.00041 -0.00041 2.78656 D51 -0.12548 -0.00006 0.00000 -0.00052 -0.00052 -0.12600 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002599 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-9.408820D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,1.432806547,0.3549623516,-0.4183927983|O,0.7 978843045,-0.7031554793,-1.1334468404|O,1.6368403293,1.7353117734,-0.6 703492947|C,0.334341617,-0.9781801379,1.8376254655|H,1.0604622851,-1.2 956724013,2.5855659577|C,-0.2984178207,-2.0018827653,1.0313841913|H,-0 .0056474106,-3.0362337267,1.1964537347|C,-1.6579560367,-0.2744441938,- 0.1182483727|C,-2.6381100282,-0.0094901533,-0.9967481404|H,-3.05781248 83,0.9745409578,-1.148041513|H,-3.0828149122,-0.7604467497,-1.63368970 29|C,-1.0437988246,0.7659315247,0.748654254|C,-1.5047348916,2.02437963 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:48:40 2018.