Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6opte xtendopdt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.3198 0.48182 -0.69251 O 2.68452 0.24279 -0.24385 O 0.53348 -0.96657 -1.09913 C 0.07237 -1.51032 1.1967 C -0.49798 -1.42965 -0.19661 C -1.5897 -0.35767 -0.21635 C -1.10215 0.9429 0.30998 C 0.30425 0.86129 0.84442 C 0.47908 -0.33985 1.71496 H -3.13828 -1.56402 -1.04161 H 0.14965 -2.4741 1.6778 H -0.80179 -2.4015 -0.63369 C -2.82227 -0.60221 -0.66132 C -1.80568 2.07852 0.31154 H 0.65453 1.7976 1.31452 H 0.94621 -0.21407 2.68482 H -1.43373 3.0128 0.705 H -3.60958 0.1392 -0.68071 H -2.81184 2.1564 -0.07525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 estimate D2E/DX2 ! ! R2 R(1,3) 1.6975 estimate D2E/DX2 ! ! R3 R(1,8) 1.8808 estimate D2E/DX2 ! ! R4 R(3,5) 1.4467 estimate D2E/DX2 ! ! R5 R(4,5) 1.5077 estimate D2E/DX2 ! ! R6 R(4,9) 1.3431 estimate D2E/DX2 ! ! R7 R(4,11) 1.08 estimate D2E/DX2 ! ! R8 R(5,6) 1.5302 estimate D2E/DX2 ! ! R9 R(5,12) 1.1081 estimate D2E/DX2 ! ! R10 R(6,7) 1.4853 estimate D2E/DX2 ! ! R11 R(6,13) 1.333 estimate D2E/DX2 ! ! R12 R(7,8) 1.5067 estimate D2E/DX2 ! ! R13 R(7,14) 1.3359 estimate D2E/DX2 ! ! R14 R(8,9) 1.4937 estimate D2E/DX2 ! ! R15 R(8,15) 1.1047 estimate D2E/DX2 ! ! R16 R(9,16) 1.0838 estimate D2E/DX2 ! ! R17 R(10,13) 1.0815 estimate D2E/DX2 ! ! R18 R(13,18) 1.0816 estimate D2E/DX2 ! ! R19 R(14,17) 1.0798 estimate D2E/DX2 ! ! R20 R(14,19) 1.0808 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.5821 estimate D2E/DX2 ! ! A2 A(2,1,8) 106.6998 estimate D2E/DX2 ! ! A3 A(3,1,8) 96.7635 estimate D2E/DX2 ! ! A4 A(1,3,5) 116.9979 estimate D2E/DX2 ! ! A5 A(5,4,9) 115.1198 estimate D2E/DX2 ! ! A6 A(5,4,11) 119.1114 estimate D2E/DX2 ! ! A7 A(9,4,11) 125.742 estimate D2E/DX2 ! ! A8 A(3,5,4) 108.9012 estimate D2E/DX2 ! ! A9 A(3,5,6) 106.0452 estimate D2E/DX2 ! ! A10 A(3,5,12) 103.306 estimate D2E/DX2 ! ! A11 A(4,5,6) 108.6211 estimate D2E/DX2 ! ! A12 A(4,5,12) 114.9181 estimate D2E/DX2 ! ! A13 A(6,5,12) 114.4391 estimate D2E/DX2 ! ! A14 A(5,6,7) 112.0033 estimate D2E/DX2 ! ! A15 A(5,6,13) 122.3768 estimate D2E/DX2 ! ! A16 A(7,6,13) 125.6199 estimate D2E/DX2 ! ! A17 A(6,7,8) 112.6217 estimate D2E/DX2 ! ! A18 A(6,7,14) 124.8826 estimate D2E/DX2 ! ! A19 A(8,7,14) 122.4932 estimate D2E/DX2 ! ! A20 A(1,8,7) 103.0073 estimate D2E/DX2 ! ! A21 A(1,8,9) 104.5253 estimate D2E/DX2 ! ! A22 A(1,8,15) 110.3359 estimate D2E/DX2 ! ! A23 A(7,8,9) 111.0717 estimate D2E/DX2 ! ! A24 A(7,8,15) 113.6409 estimate D2E/DX2 ! ! A25 A(9,8,15) 113.3555 estimate D2E/DX2 ! ! A26 A(4,9,8) 116.1314 estimate D2E/DX2 ! ! A27 A(4,9,16) 125.2355 estimate D2E/DX2 ! ! A28 A(8,9,16) 118.5976 estimate D2E/DX2 ! ! A29 A(6,13,10) 123.4154 estimate D2E/DX2 ! ! A30 A(6,13,18) 123.5918 estimate D2E/DX2 ! ! A31 A(10,13,18) 112.9929 estimate D2E/DX2 ! ! A32 A(7,14,17) 123.6783 estimate D2E/DX2 ! ! A33 A(7,14,19) 123.4444 estimate D2E/DX2 ! ! A34 A(17,14,19) 112.8759 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 108.0279 estimate D2E/DX2 ! ! D2 D(8,1,3,5) -2.9557 estimate D2E/DX2 ! ! D3 D(2,1,8,7) -174.0282 estimate D2E/DX2 ! ! D4 D(2,1,8,9) -57.858 estimate D2E/DX2 ! ! D5 D(2,1,8,15) 64.3349 estimate D2E/DX2 ! ! D6 D(3,1,8,7) -59.0481 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 57.122 estimate D2E/DX2 ! ! D8 D(3,1,8,15) 179.3149 estimate D2E/DX2 ! ! D9 D(1,3,5,4) -53.7887 estimate D2E/DX2 ! ! D10 D(1,3,5,6) 62.9333 estimate D2E/DX2 ! ! D11 D(1,3,5,12) -176.3769 estimate D2E/DX2 ! ! D12 D(9,4,5,3) 62.7934 estimate D2E/DX2 ! ! D13 D(9,4,5,6) -52.2724 estimate D2E/DX2 ! ! D14 D(9,4,5,12) 178.0902 estimate D2E/DX2 ! ! D15 D(11,4,5,3) -115.4323 estimate D2E/DX2 ! ! D16 D(11,4,5,6) 129.5019 estimate D2E/DX2 ! ! D17 D(11,4,5,12) -0.1355 estimate D2E/DX2 ! ! D18 D(5,4,9,8) 0.1943 estimate D2E/DX2 ! ! D19 D(5,4,9,16) -177.6 estimate D2E/DX2 ! ! D20 D(11,4,9,8) 178.2843 estimate D2E/DX2 ! ! D21 D(11,4,9,16) 0.49 estimate D2E/DX2 ! ! D22 D(3,5,6,7) -63.5559 estimate D2E/DX2 ! ! D23 D(3,5,6,13) 116.465 estimate D2E/DX2 ! ! D24 D(4,5,6,7) 53.3544 estimate D2E/DX2 ! ! D25 D(4,5,6,13) -126.6248 estimate D2E/DX2 ! ! D26 D(12,5,6,7) -176.7438 estimate D2E/DX2 ! ! D27 D(12,5,6,13) 3.2771 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -4.9848 estimate D2E/DX2 ! ! D29 D(5,6,7,14) 174.4444 estimate D2E/DX2 ! ! D30 D(13,6,7,8) 174.9935 estimate D2E/DX2 ! ! D31 D(13,6,7,14) -5.5773 estimate D2E/DX2 ! ! D32 D(5,6,13,10) -0.2912 estimate D2E/DX2 ! ! D33 D(5,6,13,18) 179.7629 estimate D2E/DX2 ! ! D34 D(7,6,13,10) 179.7326 estimate D2E/DX2 ! ! D35 D(7,6,13,18) -0.2133 estimate D2E/DX2 ! ! D36 D(6,7,8,1) 65.3186 estimate D2E/DX2 ! ! D37 D(6,7,8,9) -46.0807 estimate D2E/DX2 ! ! D38 D(6,7,8,15) -175.31 estimate D2E/DX2 ! ! D39 D(14,7,8,1) -114.1263 estimate D2E/DX2 ! ! D40 D(14,7,8,9) 134.4745 estimate D2E/DX2 ! ! D41 D(14,7,8,15) 5.2452 estimate D2E/DX2 ! ! D42 D(6,7,14,17) 179.6229 estimate D2E/DX2 ! ! D43 D(6,7,14,19) 0.0928 estimate D2E/DX2 ! ! D44 D(8,7,14,17) -1.0017 estimate D2E/DX2 ! ! D45 D(8,7,14,19) 179.4682 estimate D2E/DX2 ! ! D46 D(1,8,9,4) -59.7298 estimate D2E/DX2 ! ! D47 D(1,8,9,16) 118.2184 estimate D2E/DX2 ! ! D48 D(7,8,9,4) 50.6961 estimate D2E/DX2 ! ! D49 D(7,8,9,16) -131.3558 estimate D2E/DX2 ! ! D50 D(15,8,9,4) -179.923 estimate D2E/DX2 ! ! D51 D(15,8,9,16) -1.9749 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 1.319800 0.481823 -0.692508 2 8 0 2.684519 0.242791 -0.243853 3 8 0 0.533481 -0.966570 -1.099125 4 6 0 0.072371 -1.510319 1.196699 5 6 0 -0.497976 -1.429648 -0.196608 6 6 0 -1.589700 -0.357672 -0.216347 7 6 0 -1.102153 0.942898 0.309978 8 6 0 0.304246 0.861286 0.844422 9 6 0 0.479084 -0.339851 1.714964 10 1 0 -3.138276 -1.564021 -1.041613 11 1 0 0.149648 -2.474097 1.677803 12 1 0 -0.801794 -2.401499 -0.633693 13 6 0 -2.822267 -0.602209 -0.661320 14 6 0 -1.805683 2.078519 0.311543 15 1 0 0.654531 1.797596 1.314518 16 1 0 0.946213 -0.214069 2.684818 17 1 0 -1.433732 3.012800 0.704997 18 1 0 -3.609582 0.139199 -0.680711 19 1 0 -2.811844 2.156397 -0.075249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456326 0.000000 3 O 1.697491 2.611706 0.000000 4 C 3.015595 3.460044 2.403974 0.000000 5 C 2.684017 3.595491 1.446680 1.507683 0.000000 6 C 3.065399 4.316279 2.378645 2.467342 1.530158 7 C 2.661470 3.890471 2.882176 2.860779 2.500127 8 C 1.880823 2.689345 2.677869 2.408812 2.641152 9 C 2.679155 3.006722 2.883545 1.343134 2.407574 10 H 4.917499 6.148653 3.720491 3.914228 2.775477 11 H 3.965488 4.183278 3.182969 1.079954 2.241363 12 H 3.580247 4.393020 2.014599 2.215559 1.108081 13 C 4.281684 5.586859 3.403745 3.557503 2.510566 14 C 3.650507 4.882651 4.090750 4.146124 3.778300 15 H 2.490380 2.994460 3.671640 3.360817 3.745247 16 H 3.468453 3.436211 3.880055 2.158324 3.444696 17 H 3.992594 5.053044 4.791677 4.792570 4.628593 18 H 4.941289 6.310094 4.308453 4.449984 3.518200 19 H 4.500632 5.822398 4.689610 4.835427 4.269477 6 7 8 9 10 6 C 0.000000 7 C 1.485329 0.000000 8 C 2.489603 1.506735 0.000000 9 C 2.830220 2.473811 1.493701 0.000000 10 H 2.129420 3.501034 4.614130 4.709841 0.000000 11 H 3.330524 3.887648 3.441396 2.159841 4.362786 12 H 2.229844 3.487939 3.748855 3.377459 2.515336 13 C 1.333049 2.507901 3.766186 4.076086 1.081465 14 C 2.502068 1.335886 2.493475 3.610854 4.107911 15 H 3.467752 2.196713 1.104702 2.181701 5.589026 16 H 3.855935 3.342789 2.226110 1.083812 5.691371 17 H 3.497611 2.133185 2.769299 3.989883 5.186849 18 H 2.131300 2.813289 4.262099 4.762976 1.803701 19 H 2.798944 2.131671 3.497588 4.501813 3.857710 11 12 13 14 15 11 H 0.000000 12 H 2.500705 0.000000 13 C 4.219922 2.705646 0.000000 14 C 5.139679 4.687411 3.027575 0.000000 15 H 4.316740 4.852711 4.663810 2.671616 0.000000 16 H 2.599293 4.341992 5.054576 4.296664 2.451448 17 H 5.793055 5.613027 4.106476 1.079831 2.491802 18 H 5.150118 3.786955 1.081632 2.828353 4.991380 19 H 5.769324 5.012642 2.820194 1.080756 3.751792 16 17 18 19 16 H 0.000000 17 H 4.471746 0.000000 18 H 5.675108 3.861618 0.000000 19 H 5.230686 1.800390 2.252123 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 1.362160 0.421475 -0.775206 2 8 0 2.732923 0.282285 -0.303484 3 8 0 0.618360 -1.089562 -0.987347 4 6 0 0.171634 -1.342738 1.361148 5 6 0 -0.399871 -1.460654 -0.029027 6 6 0 -1.522147 -0.432246 -0.184777 7 6 0 -1.072796 0.939280 0.166225 8 6 0 0.335016 0.968475 0.702381 9 6 0 0.543955 -0.103528 1.721349 10 1 0 -3.034607 -1.779861 -0.841151 11 1 0 0.276446 -2.233028 1.963394 12 1 0 -0.675143 -2.489488 -0.334917 13 6 0 -2.746821 -0.768021 -0.590300 14 6 0 -1.808897 2.044711 0.022106 15 1 0 0.657741 1.967722 1.045483 16 1 0 1.006595 0.160879 2.665118 17 1 0 -1.464404 3.032590 0.289417 18 1 0 -3.555249 -0.058422 -0.703612 19 1 0 -2.816629 2.042563 -0.368410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585923 0.9800175 0.8654299 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1732945387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340754822276E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17452 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01186 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20890 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812812 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.659107 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572911 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269169 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838073 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048516 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909954 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.422857 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.062045 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840984 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830762 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319979 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384124 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818446 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838125 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840688 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834982 Mulliken charges: 1 1 S 1.187188 2 O -0.659107 3 O -0.572911 4 C -0.269169 5 C 0.161927 6 C -0.048516 7 C 0.090046 8 C -0.422857 9 C -0.062045 10 H 0.159016 11 H 0.169238 12 H 0.149208 13 C -0.319979 14 C -0.384124 15 H 0.181554 16 H 0.154329 17 H 0.161875 18 H 0.159312 19 H 0.165018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187188 2 O -0.659107 3 O -0.572911 4 C -0.099931 5 C 0.311135 6 C -0.048516 7 C 0.090046 8 C -0.241303 9 C 0.092284 13 C -0.001652 14 C -0.057232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6800 Y= 1.0855 Z= 0.5269 Tot= 3.8728 N-N= 3.511732945387D+02 E-N=-6.303168384307D+02 KE=-3.450136473820D+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 0.000240131 -0.000029012 0.000089319 2 8 -0.000184421 -0.000086825 0.000053190 3 8 -0.000016409 0.000100456 -0.000047966 4 6 0.000026819 0.000023390 -0.000041707 5 6 0.000001767 0.000035249 -0.000051206 6 6 -0.000121435 -0.000035551 -0.000029906 7 6 -0.000028495 0.000006753 -0.000028976 8 6 0.000000294 0.000018386 -0.000030596 9 6 -0.000003972 0.000005191 -0.000028352 10 1 0.000007461 0.000004679 0.000017618 11 1 0.000004120 0.000005033 -0.000006442 12 1 0.000003410 0.000006355 -0.000004415 13 6 0.000065552 -0.000021227 0.000144889 14 6 -0.000016471 -0.000010282 -0.000040485 15 1 -0.000002619 -0.000000315 -0.000003797 16 1 -0.000000552 0.000000726 -0.000002627 17 1 -0.000003488 -0.000001461 -0.000006467 18 1 0.000021557 -0.000018176 0.000017861 19 1 0.000006751 -0.000003371 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240131 RMS 0.000056300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151253 RMS 0.000050207 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31071 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.09106578D-05 EMin= 8.47238945D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00596041 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75190 R2 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20766 R3 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R4 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R5 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R6 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R7 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R8 2.89158 -0.00003 0.00000 -0.00046 -0.00046 2.89112 R9 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R10 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R11 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R12 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R13 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R14 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R15 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R16 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R17 2.04367 -0.00001 0.00000 -0.00004 -0.00004 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R20 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 A1 1.94748 -0.00002 0.00000 -0.00113 -0.00112 1.94635 A2 1.86226 -0.00009 0.00000 -0.00075 -0.00075 1.86152 A3 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A4 2.04200 -0.00004 0.00000 0.00016 0.00015 2.04214 A5 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A6 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A7 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A8 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90085 A9 1.85084 0.00012 0.00000 0.00087 0.00087 1.85171 A10 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A11 1.89580 -0.00005 0.00000 -0.00108 -0.00108 1.89472 A12 2.00570 0.00001 0.00000 0.00019 0.00019 2.00588 A13 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A14 1.95483 0.00002 0.00000 -0.00035 -0.00036 1.95446 A15 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A16 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A17 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A18 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A19 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A20 1.79782 0.00010 0.00000 0.00124 0.00124 1.79906 A21 1.82431 -0.00010 0.00000 -0.00166 -0.00166 1.82265 A22 1.92572 0.00000 0.00000 -0.00012 -0.00011 1.92561 A23 1.93857 -0.00002 0.00000 0.00029 0.00029 1.93885 A24 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A25 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A26 2.02688 0.00001 0.00000 -0.00010 -0.00010 2.02677 A27 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A28 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A29 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A31 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A32 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A33 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A34 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 D1 1.88544 -0.00015 0.00000 -0.00913 -0.00913 1.87631 D2 -0.05159 -0.00006 0.00000 -0.00784 -0.00784 -0.05942 D3 -3.03736 0.00013 0.00000 0.00660 0.00661 -3.03076 D4 -1.00981 0.00010 0.00000 0.00678 0.00678 -1.00303 D5 1.12286 0.00005 0.00000 0.00588 0.00588 1.12874 D6 -1.03058 0.00009 0.00000 0.00506 0.00507 -1.02552 D7 0.99697 0.00007 0.00000 0.00524 0.00524 1.00221 D8 3.12964 0.00002 0.00000 0.00434 0.00434 3.13398 D9 -0.93879 0.00003 0.00000 0.00601 0.00601 -0.93278 D10 1.09839 0.00000 0.00000 0.00530 0.00529 1.10369 D11 -3.07836 0.00005 0.00000 0.00563 0.00563 -3.07273 D12 1.09595 0.00006 0.00000 0.00173 0.00173 1.09768 D13 -0.91233 -0.00002 0.00000 0.00119 0.00119 -0.91113 D14 3.10826 0.00003 0.00000 0.00214 0.00214 3.11040 D15 -2.01467 0.00004 0.00000 -0.00058 -0.00058 -2.01526 D16 2.26024 -0.00004 0.00000 -0.00112 -0.00112 2.25912 D17 -0.00237 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D18 0.00339 -0.00002 0.00000 -0.00414 -0.00414 -0.00075 D19 -3.09971 -0.00001 0.00000 -0.00157 -0.00157 -3.10128 D20 3.11165 0.00000 0.00000 -0.00166 -0.00166 3.10999 D21 0.00855 0.00001 0.00000 0.00091 0.00091 0.00947 D22 -1.10926 0.00010 0.00000 0.00541 0.00541 -1.10385 D23 2.03270 0.00010 0.00000 0.00759 0.00760 2.04029 D24 0.93121 0.00006 0.00000 0.00552 0.00552 0.93673 D25 -2.21002 0.00007 0.00000 0.00771 0.00771 -2.20231 D26 -3.08476 0.00002 0.00000 0.00474 0.00475 -3.08001 D27 0.05720 0.00003 0.00000 0.00693 0.00693 0.06413 D28 -0.08700 -0.00007 0.00000 -0.00790 -0.00790 -0.09490 D29 3.04463 -0.00005 0.00000 -0.00537 -0.00537 3.03926 D30 3.05421 -0.00008 0.00000 -0.01017 -0.01017 3.04404 D31 -0.09734 -0.00006 0.00000 -0.00764 -0.00764 -0.10498 D32 -0.00508 0.00001 0.00000 -0.00088 -0.00088 -0.00596 D33 3.13745 -0.00002 0.00000 -0.00169 -0.00169 3.13577 D34 3.13693 0.00001 0.00000 0.00162 0.00162 3.13854 D35 -0.00372 -0.00001 0.00000 0.00081 0.00081 -0.00292 D36 1.14002 -0.00004 0.00000 0.00388 0.00388 1.14390 D37 -0.80426 0.00003 0.00000 0.00503 0.00503 -0.79923 D38 -3.05974 0.00004 0.00000 0.00455 0.00455 -3.05518 D39 -1.99188 -0.00005 0.00000 0.00142 0.00142 -1.99046 D40 2.34702 0.00002 0.00000 0.00258 0.00258 2.34960 D41 0.09155 0.00002 0.00000 0.00210 0.00210 0.09364 D42 3.13501 -0.00001 0.00000 -0.00126 -0.00126 3.13375 D43 0.00162 -0.00001 0.00000 -0.00143 -0.00143 0.00019 D44 -0.01748 0.00001 0.00000 0.00150 0.00150 -0.01598 D45 3.13231 0.00001 0.00000 0.00134 0.00133 3.13365 D46 -1.04248 -0.00003 0.00000 0.00095 0.00095 -1.04153 D47 2.06330 -0.00004 0.00000 -0.00144 -0.00144 2.06186 D48 0.88481 0.00003 0.00000 0.00166 0.00166 0.88647 D49 -2.29259 0.00002 0.00000 -0.00073 -0.00073 -2.29333 D50 -3.14025 0.00003 0.00000 0.00210 0.00210 -3.13815 D51 -0.03447 0.00002 0.00000 -0.00030 -0.00030 -0.03476 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023156 0.001800 NO RMS Displacement 0.005959 0.001200 NO Predicted change in Energy=-5.461482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.324849 0.483379 -0.687922 2 8 0 2.685550 0.235421 -0.232227 3 8 0 0.534323 -0.960347 -1.102593 4 6 0 0.073720 -1.510571 1.191979 5 6 0 -0.496512 -1.427193 -0.201201 6 6 0 -1.589862 -0.357149 -0.216619 7 6 0 -1.101632 0.944142 0.306978 8 6 0 0.303530 0.861968 0.845106 9 6 0 0.476769 -0.340501 1.714092 10 1 0 -3.141124 -1.567258 -1.030876 11 1 0 0.151804 -2.475367 1.670884 12 1 0 -0.799303 -2.398220 -0.640804 13 6 0 -2.824570 -0.604422 -0.653693 14 6 0 -1.804659 2.080069 0.305863 15 1 0 0.652530 1.797678 1.317337 16 1 0 0.942017 -0.216205 2.685037 17 1 0 -1.432856 3.014812 0.698340 18 1 0 -3.613474 0.135341 -0.668457 19 1 0 -2.810213 2.157776 -0.082509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456245 0.000000 3 O 1.697419 2.610590 0.000000 4 C 3.012505 3.449422 2.404155 0.000000 5 C 2.684127 3.590372 1.446746 1.507669 0.000000 6 C 3.069878 4.316310 2.379277 2.466178 1.529917 7 C 2.662693 3.890473 2.879291 2.861869 2.499529 8 C 1.880584 2.688351 2.677243 2.408750 2.641038 9 C 2.677253 2.999759 2.884654 1.343173 2.407596 10 H 4.926220 6.151230 3.725908 3.908902 2.775239 11 H 3.961588 4.170140 3.183360 1.079944 2.241358 12 H 3.580203 4.387163 2.014766 2.215667 1.108073 13 C 4.289774 5.589669 3.407398 3.553547 2.510290 14 C 3.651143 4.884081 4.086406 4.148036 3.777466 15 H 2.490071 2.995825 3.671067 3.360841 3.745137 16 H 3.465952 3.428455 3.881507 2.158366 3.444738 17 H 3.991843 5.054923 4.786966 4.795054 4.627885 18 H 4.950610 6.314905 4.311986 4.445857 3.517853 19 H 4.502096 5.824198 4.684996 4.837165 4.268408 6 7 8 9 10 6 C 0.000000 7 C 1.485221 0.000000 8 C 2.489667 1.506922 0.000000 9 C 2.828230 2.474192 1.493680 0.000000 10 H 2.129270 3.500930 4.613685 4.704139 0.000000 11 H 3.329102 3.889008 3.441328 2.159889 4.355175 12 H 2.229548 3.487273 3.748732 3.377587 2.515309 13 C 1.332922 2.507879 3.765861 4.071228 1.081447 14 C 2.501831 1.335881 2.493794 3.612088 4.108042 15 H 3.467654 2.196914 1.104698 2.181770 5.588265 16 H 3.853555 3.343362 2.226088 1.083808 5.683783 17 H 3.497417 2.133201 2.769714 3.992061 5.186881 18 H 2.131129 2.813358 4.261664 4.757421 1.803692 19 H 2.798588 2.131633 3.497854 4.502601 3.858080 11 12 13 14 15 11 H 0.000000 12 H 2.500891 0.000000 13 C 4.214606 2.705473 0.000000 14 C 5.142278 4.686362 3.027781 0.000000 15 H 4.316786 4.852596 4.663182 2.672190 0.000000 16 H 2.599376 4.342188 5.048268 4.298554 2.451557 17 H 5.796469 5.612095 4.106546 1.079824 2.492671 18 H 5.144476 3.786720 1.081589 2.828972 4.990545 19 H 5.771824 5.011243 2.820673 1.080746 3.752310 16 17 18 19 16 H 0.000000 17 H 4.475093 0.000000 18 H 5.667628 3.861941 0.000000 19 H 5.232048 1.800374 2.253621 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 1.365200 0.424202 -0.772935 2 8 0 2.732815 0.276791 -0.294867 3 8 0 0.617070 -1.083322 -0.994076 4 6 0 0.173967 -1.345229 1.354333 5 6 0 -0.399185 -1.459313 -0.035468 6 6 0 -1.523405 -0.432377 -0.184388 7 6 0 -1.073214 0.939302 0.164479 8 6 0 0.334030 0.968163 0.702664 9 6 0 0.542856 -0.106273 1.719059 10 1 0 -3.038992 -1.782068 -0.828687 11 1 0 0.280517 -2.237302 1.953608 12 1 0 -0.673643 -2.487405 -0.344540 13 6 0 -2.750571 -0.769769 -0.580510 14 6 0 -1.809200 2.044696 0.019546 15 1 0 0.655729 1.966809 1.048457 16 1 0 1.004769 0.155995 2.663776 17 1 0 -1.464723 3.032728 0.286282 18 1 0 -3.560804 -0.061296 -0.687393 19 1 0 -2.816801 2.042354 -0.371284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619763 0.9798705 0.8647341 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2047781644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000761 0.000006 0.000018 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340830046053E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9990 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 0.000058254 -0.000092493 -0.000024622 2 8 0.000024265 -0.000015906 0.000030166 3 8 -0.000081199 0.000113168 -0.000025505 4 6 -0.000157264 0.000045759 0.000129680 5 6 0.000150468 -0.000107173 -0.000101287 6 6 0.000008122 0.000040855 -0.000110393 7 6 0.000015322 0.000026551 0.000234916 8 6 -0.000126425 0.000120370 -0.000092617 9 6 0.000142989 -0.000108209 -0.000027808 10 1 0.000001665 0.000005465 -0.000015145 11 1 0.000024679 0.000000514 -0.000006621 12 1 0.000030724 -0.000001631 -0.000018104 13 6 -0.000078129 -0.000042051 0.000110716 14 6 0.000040899 0.000013218 -0.000062779 15 1 -0.000044355 0.000005628 0.000004541 16 1 -0.000021619 -0.000002470 0.000011616 17 1 0.000000243 0.000000100 -0.000013153 18 1 0.000002193 -0.000001958 -0.000001893 19 1 0.000009167 0.000000263 -0.000021709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234916 RMS 0.000072049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088481 RMS 0.000029065 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.52D-06 DEPred=-5.46D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 5.0454D-01 9.8595D-02 Trust test= 1.38D+00 RLast= 3.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00406 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01971 0.02089 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14080 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18168 0.20773 0.21706 Eigenvalues --- 0.24998 0.25032 0.28138 0.29058 0.30022 Eigenvalues --- 0.31329 0.32310 0.32804 0.33168 0.34249 Eigenvalues --- 0.35538 0.35802 0.35819 0.35903 0.36000 Eigenvalues --- 0.36015 0.37184 0.51684 0.58137 0.59142 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.59498409D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60855 -0.60855 Iteration 1 RMS(Cart)= 0.00702059 RMS(Int)= 0.00001518 Iteration 2 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75190 0.00003 -0.00009 0.00009 0.00000 2.75191 R2 3.20766 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 R3 3.55379 0.00005 -0.00028 0.00017 -0.00010 3.55369 R4 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R5 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R6 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R7 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R8 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R9 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R10 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R11 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R12 2.84767 -0.00009 0.00022 -0.00032 -0.00011 2.84756 R13 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R14 2.82265 0.00008 -0.00002 0.00049 0.00046 2.82311 R15 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R16 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R18 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R19 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R20 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 A1 1.94635 0.00001 -0.00068 0.00019 -0.00050 1.94586 A2 1.86152 0.00000 -0.00046 0.00010 -0.00036 1.86116 A3 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68801 A4 2.04214 0.00001 0.00009 0.00044 0.00051 2.04266 A5 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00920 A6 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A7 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A8 1.90085 0.00002 0.00010 0.00106 0.00116 1.90201 A9 1.85171 0.00001 0.00053 -0.00002 0.00050 1.85221 A10 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A11 1.89472 -0.00006 -0.00066 -0.00127 -0.00193 1.89279 A12 2.00588 0.00001 0.00011 0.00022 0.00033 2.00621 A13 1.99723 0.00002 -0.00007 0.00038 0.00031 1.99754 A14 1.95446 0.00000 -0.00022 -0.00026 -0.00050 1.95397 A15 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A16 2.19277 0.00000 0.00018 0.00007 0.00026 2.19303 A17 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A18 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A19 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A20 1.79906 0.00004 0.00076 0.00040 0.00115 1.80021 A21 1.82265 -0.00005 -0.00101 -0.00085 -0.00186 1.82079 A22 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92580 A23 1.93885 0.00000 0.00017 0.00039 0.00056 1.93942 A24 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A25 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A26 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A27 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A28 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A31 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A32 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A33 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A34 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 D1 1.87631 -0.00005 -0.00556 -0.00294 -0.00850 1.86781 D2 -0.05942 -0.00006 -0.00477 -0.00296 -0.00773 -0.06716 D3 -3.03076 0.00001 0.00402 0.00164 0.00567 -3.02509 D4 -1.00303 0.00001 0.00413 0.00191 0.00603 -0.99700 D5 1.12874 0.00001 0.00358 0.00183 0.00541 1.13415 D6 -1.02552 0.00003 0.00308 0.00176 0.00484 -1.02067 D7 1.00221 0.00003 0.00319 0.00202 0.00521 1.00741 D8 3.13398 0.00003 0.00264 0.00195 0.00459 3.13856 D9 -0.93278 0.00005 0.00366 0.00291 0.00657 -0.92621 D10 1.10369 0.00000 0.00322 0.00194 0.00516 1.10884 D11 -3.07273 0.00003 0.00343 0.00225 0.00567 -3.06705 D12 1.09768 -0.00004 0.00105 -0.00213 -0.00108 1.09659 D13 -0.91113 -0.00003 0.00072 -0.00199 -0.00126 -0.91239 D14 3.11040 -0.00002 0.00130 -0.00156 -0.00026 3.11014 D15 -2.01526 0.00000 -0.00036 -0.00033 -0.00069 -2.01595 D16 2.25912 0.00000 -0.00068 -0.00019 -0.00087 2.25825 D17 -0.00254 0.00002 -0.00011 0.00024 0.00013 -0.00241 D18 -0.00075 0.00005 -0.00252 0.00164 -0.00088 -0.00164 D19 -3.10128 0.00002 -0.00096 -0.00011 -0.00106 -3.10234 D20 3.10999 0.00000 -0.00101 -0.00029 -0.00130 3.10869 D21 0.00947 -0.00002 0.00056 -0.00204 -0.00148 0.00798 D22 -1.10385 0.00003 0.00329 0.00202 0.00532 -1.09853 D23 2.04029 0.00004 0.00462 0.00454 0.00917 2.04946 D24 0.93673 0.00004 0.00336 0.00262 0.00598 0.94271 D25 -2.20231 0.00005 0.00469 0.00514 0.00982 -2.19249 D26 -3.08001 0.00002 0.00289 0.00211 0.00500 -3.07501 D27 0.06413 0.00003 0.00422 0.00463 0.00885 0.07298 D28 -0.09490 -0.00002 -0.00481 -0.00278 -0.00758 -0.10248 D29 3.03926 -0.00006 -0.00327 -0.00669 -0.00996 3.02930 D30 3.04404 -0.00003 -0.00619 -0.00539 -0.01158 3.03247 D31 -0.10498 -0.00007 -0.00465 -0.00930 -0.01395 -0.11893 D32 -0.00596 -0.00002 -0.00053 -0.00225 -0.00279 -0.00875 D33 3.13577 0.00000 -0.00103 -0.00125 -0.00228 3.13349 D34 3.13854 -0.00001 0.00098 0.00062 0.00160 3.14014 D35 -0.00292 0.00001 0.00049 0.00162 0.00211 -0.00081 D36 1.14390 -0.00003 0.00236 0.00142 0.00378 1.14768 D37 -0.79923 0.00000 0.00306 0.00204 0.00510 -0.79413 D38 -3.05518 0.00000 0.00277 0.00174 0.00451 -3.05067 D39 -1.99046 0.00001 0.00086 0.00523 0.00609 -1.98437 D40 2.34960 0.00004 0.00157 0.00584 0.00741 2.35701 D41 0.09364 0.00004 0.00128 0.00555 0.00682 0.10046 D42 3.13375 0.00003 -0.00077 0.00267 0.00190 3.13565 D43 0.00019 0.00000 -0.00087 0.00108 0.00021 0.00040 D44 -0.01598 -0.00001 0.00091 -0.00161 -0.00070 -0.01668 D45 3.13365 -0.00004 0.00081 -0.00320 -0.00239 3.13125 D46 -1.04153 -0.00002 0.00058 -0.00158 -0.00100 -1.04253 D47 2.06186 0.00001 -0.00088 0.00004 -0.00083 2.06103 D48 0.88647 0.00001 0.00101 -0.00139 -0.00038 0.88609 D49 -2.29333 0.00003 -0.00045 0.00023 -0.00022 -2.29354 D50 -3.13815 -0.00001 0.00128 -0.00147 -0.00020 -3.13835 D51 -0.03476 0.00001 -0.00018 0.00015 -0.00003 -0.03480 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028991 0.001800 NO RMS Displacement 0.007019 0.001200 NO Predicted change in Energy=-3.330592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329086 0.486457 -0.682784 2 8 0 2.686461 0.230895 -0.221401 3 8 0 0.535026 -0.952596 -1.106196 4 6 0 0.074147 -1.511555 1.187430 5 6 0 -0.494719 -1.424796 -0.206280 6 6 0 -1.590252 -0.356903 -0.216446 7 6 0 -1.101631 0.944904 0.305786 8 6 0 0.302206 0.862305 0.847135 9 6 0 0.475068 -0.342464 1.713427 10 1 0 -3.144493 -1.570813 -1.019341 11 1 0 0.153345 -2.477666 1.663475 12 1 0 -0.795605 -2.394772 -0.649490 13 6 0 -2.827607 -0.607292 -0.644214 14 6 0 -1.802550 2.082082 0.298553 15 1 0 0.649094 1.797323 1.322236 16 1 0 0.938230 -0.220311 2.685641 17 1 0 -1.430174 3.017638 0.688502 18 1 0 -3.618398 0.130513 -0.653116 19 1 0 -2.806349 2.160406 -0.094198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456246 0.000000 3 O 1.697257 2.610016 0.000000 4 C 3.010751 3.441673 2.405320 0.000000 5 C 2.684439 3.586286 1.446788 1.507834 0.000000 6 C 3.074290 4.316920 2.379771 2.464612 1.529932 7 C 2.663800 3.890678 2.876255 2.862506 2.499206 8 C 1.880531 2.687958 2.676485 2.408946 2.641137 9 C 2.675497 2.993753 2.885503 1.343199 2.407739 10 H 4.935438 6.154908 3.732104 3.902947 2.775553 11 H 3.958955 4.160016 3.184744 1.079936 2.241541 12 H 3.580071 4.382029 2.014704 2.216036 1.108071 13 C 4.298357 5.593413 3.411739 3.548632 2.510471 14 C 3.649135 4.883489 4.080055 4.150460 3.776701 15 H 2.490154 2.997895 3.670470 3.361162 3.745227 16 H 3.463896 3.422102 3.882890 2.158376 3.444900 17 H 3.987583 5.053765 4.779718 4.798489 4.627195 18 H 4.960361 6.320420 4.316172 4.440595 3.517957 19 H 4.500040 5.823243 4.677575 4.839744 4.267303 6 7 8 9 10 6 C 0.000000 7 C 1.485321 0.000000 8 C 2.489793 1.506863 0.000000 9 C 2.826688 2.474823 1.493925 0.000000 10 H 2.129292 3.501155 4.613408 4.698733 0.000000 11 H 3.327441 3.890021 3.441508 2.159882 4.346909 12 H 2.229776 3.487067 3.748817 3.377863 2.516540 13 C 1.332939 2.508148 3.765576 4.066481 1.081439 14 C 2.501788 1.335857 2.493751 3.614946 4.108686 15 H 3.467406 2.196549 1.104677 2.182201 5.587364 16 H 3.851492 3.344019 2.226362 1.083808 5.676212 17 H 3.497440 2.133223 2.769794 3.996336 5.187437 18 H 2.131111 2.813689 4.261151 4.751915 1.803668 19 H 2.798336 2.131548 3.497754 4.505504 3.859045 11 12 13 14 15 11 H 0.000000 12 H 2.501437 0.000000 13 C 4.208301 2.706315 0.000000 14 C 5.145856 4.685610 3.028578 0.000000 15 H 4.317145 4.852682 4.662247 2.671998 0.000000 16 H 2.599331 4.342530 5.041748 4.302450 2.452207 17 H 5.801419 5.611335 4.107197 1.079810 2.492818 18 H 5.137629 3.787511 1.081567 2.830477 4.989165 19 H 5.775890 5.010098 2.821900 1.080741 3.752093 16 17 18 19 16 H 0.000000 17 H 4.481318 0.000000 18 H 5.659791 3.863128 0.000000 19 H 5.236142 1.800368 2.256608 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 1.368230 0.428022 -0.769416 2 8 0 2.733107 0.271107 -0.286569 3 8 0 0.614809 -1.074763 -1.003251 4 6 0 0.173883 -1.351649 1.345043 5 6 0 -0.399552 -1.457983 -0.045435 6 6 0 -1.525097 -0.431136 -0.184804 7 6 0 -1.072914 0.939496 0.166021 8 6 0 0.333609 0.965510 0.706072 9 6 0 0.542192 -0.114598 1.716848 10 1 0 -3.045441 -1.780042 -0.819542 11 1 0 0.281385 -2.247134 1.939022 12 1 0 -0.673405 -2.484312 -0.360827 13 6 0 -2.755524 -0.768280 -0.570953 14 6 0 -1.805977 2.046490 0.018721 15 1 0 0.654495 1.962505 1.057278 16 1 0 1.003307 0.142571 2.663356 17 1 0 -1.459771 3.033956 0.285258 18 1 0 -3.567041 -0.060023 -0.668927 19 1 0 -2.812255 2.046271 -0.375491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647796 0.9797871 0.8640408 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2229627297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001845 0.000014 0.000437 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868786400E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 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 -0.000073690 -0.000109389 -0.000098489 2 8 0.000097872 0.000042617 0.000011652 3 8 -0.000093563 0.000064013 0.000085516 4 6 -0.000026692 0.000051603 0.000019269 5 6 0.000106769 -0.000068075 -0.000072725 6 6 -0.000048606 0.000020146 0.000009153 7 6 0.000073501 -0.000021928 0.000051084 8 6 -0.000080867 0.000007946 0.000040766 9 6 0.000022538 -0.000046896 -0.000018338 10 1 0.000007138 0.000009848 -0.000015360 11 1 -0.000011272 0.000002904 0.000000535 12 1 0.000032812 0.000015402 -0.000003857 13 6 0.000011737 0.000009122 0.000039543 14 6 0.000053119 0.000049143 -0.000133061 15 1 -0.000027427 -0.000014794 0.000029892 16 1 -0.000007678 0.000004031 -0.000006691 17 1 -0.000019259 -0.000009858 0.000032713 18 1 -0.000002544 0.000001971 0.000008818 19 1 -0.000013886 -0.000007807 0.000019580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133061 RMS 0.000049086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100580 RMS 0.000025371 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.87D-06 DEPred=-3.33D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1581D-01 Trust test= 1.16D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00297 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02095 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07322 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12528 Eigenvalues --- 0.14167 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18125 0.20765 0.21829 Eigenvalues --- 0.25001 0.25068 0.28113 0.29081 0.30086 Eigenvalues --- 0.31336 0.32309 0.32811 0.33168 0.34399 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37382 0.51666 0.58148 0.59144 Eigenvalues --- 0.93679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.96167920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19719 -0.20202 0.00484 Iteration 1 RMS(Cart)= 0.00276193 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R2 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R3 3.55369 0.00007 -0.00002 0.00015 0.00013 3.55382 R4 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R5 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R6 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R7 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R8 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R9 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R10 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R11 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R12 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R13 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R14 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R15 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R16 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R17 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R18 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 2.04055 0.00000 0.00000 -0.00001 -0.00002 2.04053 R20 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 A1 1.94586 0.00004 -0.00009 0.00061 0.00052 1.94637 A2 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A3 1.68801 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A4 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 A5 2.00920 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A6 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A7 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A8 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A9 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A10 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80293 A11 1.89279 -0.00002 -0.00038 -0.00045 -0.00082 1.89197 A12 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A13 1.99754 0.00002 0.00006 0.00027 0.00034 1.99788 A14 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A15 2.13617 0.00004 0.00004 0.00016 0.00020 2.13637 A16 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A17 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A18 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A19 2.13818 0.00001 0.00001 0.00009 0.00009 2.13828 A20 1.80021 -0.00004 0.00022 -0.00064 -0.00042 1.79978 A21 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A22 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A23 1.93942 0.00002 0.00011 0.00036 0.00047 1.93988 A24 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A25 1.97889 0.00000 0.00007 -0.00012 -0.00005 1.97884 A26 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A27 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A28 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A31 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A32 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A33 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A34 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 D1 1.86781 0.00001 -0.00163 -0.00018 -0.00181 1.86599 D2 -0.06716 -0.00001 -0.00149 -0.00046 -0.00195 -0.06911 D3 -3.02509 -0.00006 0.00109 -0.00073 0.00036 -3.02473 D4 -0.99700 -0.00004 0.00116 -0.00056 0.00060 -0.99641 D5 1.13415 -0.00003 0.00104 -0.00047 0.00057 1.13472 D6 -1.02067 -0.00002 0.00093 -0.00010 0.00083 -1.01984 D7 1.00741 -0.00001 0.00100 0.00007 0.00107 1.00848 D8 3.13856 0.00001 0.00088 0.00016 0.00104 3.13961 D9 -0.92621 0.00003 0.00127 0.00050 0.00177 -0.92444 D10 1.10884 0.00000 0.00099 0.00010 0.00109 1.10993 D11 -3.06705 0.00001 0.00109 0.00039 0.00148 -3.06557 D12 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09623 D13 -0.91239 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D14 3.11014 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D15 -2.01595 -0.00002 -0.00013 -0.00066 -0.00079 -2.01674 D16 2.25825 0.00001 -0.00017 -0.00058 -0.00075 2.25750 D17 -0.00241 -0.00001 0.00003 -0.00064 -0.00061 -0.00302 D18 -0.00164 0.00001 -0.00015 -0.00030 -0.00046 -0.00210 D19 -3.10234 0.00001 -0.00020 -0.00036 -0.00056 -3.10290 D20 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D21 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D22 -1.09853 0.00000 0.00102 0.00163 0.00266 -1.09587 D23 2.04946 -0.00001 0.00177 0.00151 0.00328 2.05274 D24 0.94271 0.00001 0.00115 0.00162 0.00277 0.94548 D25 -2.19249 0.00000 0.00190 0.00150 0.00340 -2.18909 D26 -3.07501 0.00001 0.00096 0.00158 0.00254 -3.07247 D27 0.07298 0.00001 0.00171 0.00145 0.00317 0.07614 D28 -0.10248 -0.00002 -0.00146 -0.00233 -0.00379 -0.10627 D29 3.02930 -0.00003 -0.00194 -0.00293 -0.00487 3.02443 D30 3.03247 -0.00002 -0.00223 -0.00221 -0.00444 3.02803 D31 -0.11893 -0.00002 -0.00271 -0.00280 -0.00552 -0.12445 D32 -0.00875 -0.00001 -0.00055 -0.00045 -0.00099 -0.00974 D33 3.13349 0.00000 -0.00044 -0.00027 -0.00071 3.13278 D34 3.14014 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D35 -0.00081 -0.00001 0.00041 -0.00041 0.00000 -0.00081 D36 1.14768 0.00002 0.00073 0.00174 0.00246 1.15014 D37 -0.79413 0.00002 0.00098 0.00182 0.00280 -0.79132 D38 -3.05067 0.00002 0.00087 0.00171 0.00257 -3.04810 D39 -1.98437 0.00003 0.00119 0.00232 0.00351 -1.98086 D40 2.35701 0.00002 0.00145 0.00240 0.00385 2.36086 D41 0.10046 0.00002 0.00133 0.00229 0.00362 0.10408 D42 3.13565 -0.00003 0.00038 -0.00100 -0.00062 3.13503 D43 0.00040 0.00002 0.00005 0.00122 0.00127 0.00167 D44 -0.01668 -0.00004 -0.00015 -0.00165 -0.00179 -0.01847 D45 3.13125 0.00002 -0.00048 0.00057 0.00009 3.13134 D46 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D47 2.06103 0.00002 -0.00016 0.00032 0.00016 2.06119 D48 0.88609 -0.00001 -0.00008 -0.00028 -0.00036 0.88573 D49 -2.29354 0.00000 -0.00004 -0.00023 -0.00027 -2.29381 D50 -3.13835 -0.00001 -0.00005 -0.00013 -0.00017 -3.13853 D51 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011727 0.001800 NO RMS Displacement 0.002762 0.001200 NO Predicted change in Energy=-5.994164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329932 0.487971 -0.681066 2 8 0 2.686888 0.231471 -0.218832 3 8 0 0.535196 -0.949783 -1.107125 4 6 0 0.074300 -1.512328 1.185824 5 6 0 -0.494050 -1.424165 -0.207962 6 6 0 -1.590412 -0.357003 -0.215885 7 6 0 -1.101412 0.945069 0.305302 8 6 0 0.301593 0.862097 0.848382 9 6 0 0.474265 -0.343672 1.713414 10 1 0 -3.145806 -1.571806 -1.015050 11 1 0 0.153540 -2.478937 1.660833 12 1 0 -0.794024 -2.393672 -0.652713 13 6 0 -2.828689 -0.608215 -0.640335 14 6 0 -1.801137 2.082972 0.294684 15 1 0 0.647556 1.796675 1.324978 16 1 0 0.936514 -0.222392 2.686154 17 1 0 -1.428906 3.018685 0.684373 18 1 0 -3.620027 0.129022 -0.646910 19 1 0 -2.804435 2.161364 -0.099351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456291 0.000000 3 O 1.697135 2.610403 0.000000 4 C 3.010496 3.440859 2.405514 0.000000 5 C 2.684586 3.586031 1.446679 1.507792 0.000000 6 C 3.075513 4.317593 2.379896 2.463906 1.530003 7 C 2.663324 3.890393 2.874700 2.862939 2.499120 8 C 1.880602 2.688172 2.676095 2.409029 2.641194 9 C 2.675319 2.993337 2.885571 1.343160 2.407652 10 H 4.938264 6.156792 3.734323 3.900829 2.775788 11 H 3.958652 4.159002 3.185210 1.079928 2.241497 12 H 3.579924 4.381367 2.014481 2.216072 1.108030 13 C 4.300861 5.595027 3.413251 3.546777 2.510630 14 C 3.646876 4.882021 4.076901 4.151817 3.776393 15 H 2.490493 2.998681 3.670256 3.361174 3.745262 16 H 3.463750 3.421805 3.883184 2.158318 3.444805 17 H 3.984987 5.052138 4.776599 4.800121 4.627001 18 H 4.963074 6.322257 4.317580 4.438581 3.518068 19 H 4.497957 5.821803 4.674182 4.840951 4.266813 6 7 8 9 10 6 C 0.000000 7 C 1.485310 0.000000 8 C 2.489689 1.506733 0.000000 9 C 2.825821 2.475155 1.493979 0.000000 10 H 2.129240 3.501076 4.613114 4.696567 0.000000 11 H 3.326566 3.890525 3.441584 2.159857 4.343837 12 H 2.230039 3.487044 3.748826 3.377812 2.517465 13 C 1.332890 2.508068 3.765204 4.064434 1.081426 14 C 2.501712 1.335871 2.493710 3.616470 4.108642 15 H 3.467144 2.196330 1.104659 2.182200 5.586769 16 H 3.850365 3.344334 2.226353 1.083793 5.673197 17 H 3.497401 2.133267 2.769909 3.998303 5.187330 18 H 2.131042 2.813550 4.260564 4.749505 1.803671 19 H 2.798142 2.131526 3.497671 4.506794 3.858963 11 12 13 14 15 11 H 0.000000 12 H 2.501528 0.000000 13 C 4.205790 2.707005 0.000000 14 C 5.147634 4.685316 3.028632 0.000000 15 H 4.317141 4.852672 4.661570 2.671997 0.000000 16 H 2.599293 4.342494 5.038963 4.304482 2.452127 17 H 5.803572 5.611104 4.107146 1.079802 2.493066 18 H 5.134874 3.788181 1.081562 2.830704 4.988154 19 H 5.777565 5.009622 2.822024 1.080747 3.752060 16 17 18 19 16 H 0.000000 17 H 4.484074 0.000000 18 H 5.656401 3.863092 0.000000 19 H 5.237941 1.800361 2.257305 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 1.369067 0.429830 -0.767496 2 8 0 2.733519 0.269915 -0.284298 3 8 0 0.613655 -1.070886 -1.007229 4 6 0 0.173044 -1.356152 1.340319 5 6 0 -0.400274 -1.457599 -0.050527 6 6 0 -1.525810 -0.430000 -0.185122 7 6 0 -1.072068 0.939639 0.167517 8 6 0 0.333765 0.963152 0.709115 9 6 0 0.541497 -0.120473 1.716377 10 1 0 -3.048501 -1.776734 -0.818669 11 1 0 0.279983 -2.253634 1.931364 12 1 0 -0.674133 -2.482719 -0.369685 13 6 0 -2.757481 -0.765727 -0.568359 14 6 0 -1.803086 2.047880 0.019312 15 1 0 0.654625 1.958843 1.063964 16 1 0 1.002119 0.133437 2.663986 17 1 0 -1.456170 3.034600 0.287648 18 1 0 -3.568963 -0.056884 -0.662253 19 1 0 -2.808945 2.049262 -0.375987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654348 0.9798843 0.8638739 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296692263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001230 0.000029 0.000340 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876645741E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 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 -0.000032565 -0.000074989 -0.000087913 2 8 0.000033235 0.000039585 0.000000335 3 8 -0.000026412 0.000046319 0.000053758 4 6 -0.000016835 -0.000000911 0.000029555 5 6 0.000036051 -0.000029799 -0.000053515 6 6 -0.000004851 -0.000001925 -0.000024802 7 6 0.000023549 0.000002318 0.000012559 8 6 -0.000007801 -0.000019480 0.000078317 9 6 0.000019752 0.000026493 -0.000003124 10 1 -0.000000927 0.000001310 -0.000004147 11 1 -0.000003924 -0.000003169 0.000004618 12 1 0.000003923 0.000008627 -0.000004525 13 6 -0.000017665 -0.000001507 -0.000005928 14 6 -0.000003691 0.000009272 0.000002148 15 1 -0.000004624 -0.000012982 0.000024801 16 1 0.000005724 0.000005122 -0.000001435 17 1 0.000001942 0.000000493 -0.000010756 18 1 -0.000008433 0.000001491 0.000009126 19 1 0.000003551 0.000003733 -0.000019070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087913 RMS 0.000026565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057169 RMS 0.000016307 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.86D-07 DEPred=-5.99D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02112 0.02929 0.02961 0.02999 Eigenvalues --- 0.03465 0.04937 0.05121 0.05350 0.07044 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14165 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21016 0.21553 Eigenvalues --- 0.24945 0.25040 0.28059 0.29033 0.30751 Eigenvalues --- 0.31248 0.32017 0.32808 0.33168 0.34243 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51979 0.58138 0.59453 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.21933907D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45558 -0.32840 -0.31870 0.19152 Iteration 1 RMS(Cart)= 0.00202300 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R2 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R3 3.55382 0.00006 0.00013 0.00016 0.00030 3.55412 R4 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R5 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R6 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R7 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R8 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R9 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R10 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R11 2.51880 0.00003 0.00001 -0.00001 -0.00001 2.51879 R12 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R13 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R14 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R15 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R16 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R19 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R20 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 A1 1.94637 0.00003 0.00039 0.00032 0.00071 1.94708 A2 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A3 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A4 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 A5 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A6 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A7 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A8 1.90238 0.00001 0.00029 -0.00011 0.00017 1.90255 A9 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A10 1.80293 0.00000 -0.00010 0.00005 -0.00006 1.80287 A11 1.89197 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A12 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A13 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A14 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A15 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A16 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A17 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A18 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A19 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A20 1.79978 -0.00005 -0.00028 -0.00054 -0.00082 1.79896 A21 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82065 A22 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A23 1.93988 0.00002 0.00023 0.00024 0.00047 1.94036 A24 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A25 1.97884 -0.00001 -0.00001 -0.00022 -0.00022 1.97862 A26 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A27 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A28 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A31 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A33 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A34 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 D1 1.86599 0.00001 -0.00016 0.00020 0.00005 1.86604 D2 -0.06911 0.00001 -0.00037 0.00024 -0.00014 -0.06924 D3 -3.02473 -0.00004 -0.00038 -0.00062 -0.00100 -3.02574 D4 -0.99641 -0.00003 -0.00026 -0.00050 -0.00076 -0.99716 D5 1.13472 -0.00002 -0.00018 -0.00058 -0.00076 1.13396 D6 -1.01984 -0.00002 0.00002 -0.00033 -0.00030 -1.02015 D7 1.00848 -0.00001 0.00015 -0.00020 -0.00006 1.00843 D8 3.13961 0.00000 0.00023 -0.00029 -0.00007 3.13954 D9 -0.92444 0.00001 0.00049 -0.00014 0.00035 -0.92408 D10 1.10993 0.00001 0.00014 -0.00018 -0.00004 1.10989 D11 -3.06557 0.00000 0.00032 -0.00019 0.00013 -3.06544 D12 1.09623 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D13 -0.91272 0.00000 -0.00054 0.00007 -0.00046 -0.91318 D14 3.10995 -0.00001 -0.00053 0.00013 -0.00040 3.10956 D15 -2.01674 -0.00002 -0.00034 -0.00020 -0.00053 -2.01727 D16 2.25750 0.00000 -0.00024 -0.00023 -0.00046 2.25704 D17 -0.00302 0.00000 -0.00023 -0.00017 -0.00040 -0.00341 D18 -0.00210 0.00001 0.00047 -0.00025 0.00023 -0.00187 D19 -3.10290 0.00001 -0.00009 0.00013 0.00005 -3.10285 D20 3.10869 0.00000 0.00015 0.00007 0.00023 3.10891 D21 0.00788 0.00000 -0.00041 0.00045 0.00005 0.00793 D22 -1.09587 -0.00001 0.00085 0.00070 0.00155 -1.09432 D23 2.05274 -0.00001 0.00121 0.00086 0.00207 2.05481 D24 0.94548 -0.00001 0.00097 0.00060 0.00157 0.94705 D25 -2.18909 -0.00001 0.00132 0.00076 0.00209 -2.18700 D26 -3.07247 0.00000 0.00088 0.00062 0.00150 -3.07097 D27 0.07614 0.00000 0.00124 0.00078 0.00202 0.07816 D28 -0.10627 -0.00001 -0.00118 -0.00104 -0.00222 -0.10849 D29 3.02443 -0.00002 -0.00246 -0.00127 -0.00372 3.02071 D30 3.02803 -0.00001 -0.00155 -0.00121 -0.00276 3.02527 D31 -0.12445 -0.00002 -0.00282 -0.00143 -0.00426 -0.12871 D32 -0.00974 0.00000 -0.00064 0.00002 -0.00062 -0.01036 D33 3.13278 -0.00001 -0.00029 -0.00059 -0.00089 3.13189 D34 3.13986 0.00000 -0.00023 0.00021 -0.00002 3.13984 D35 -0.00081 -0.00001 0.00011 -0.00041 -0.00030 -0.00110 D36 1.15014 0.00001 0.00086 0.00089 0.00175 1.15189 D37 -0.79132 0.00000 0.00096 0.00086 0.00182 -0.78950 D38 -3.04810 0.00000 0.00087 0.00078 0.00166 -3.04645 D39 -1.98086 0.00002 0.00210 0.00111 0.00321 -1.97765 D40 2.36086 0.00001 0.00220 0.00108 0.00328 2.36415 D41 0.10408 0.00001 0.00212 0.00100 0.00312 0.10721 D42 3.13503 0.00001 0.00020 0.00061 0.00082 3.13585 D43 0.00167 -0.00001 0.00088 -0.00057 0.00031 0.00197 D44 -0.01847 0.00000 -0.00119 0.00036 -0.00083 -0.01930 D45 3.13134 -0.00002 -0.00052 -0.00082 -0.00134 3.13001 D46 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D47 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D48 0.88573 -0.00002 -0.00053 -0.00018 -0.00071 0.88502 D49 -2.29381 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D50 -3.13853 -0.00001 -0.00051 0.00011 -0.00040 -3.13893 D51 -0.03488 -0.00001 0.00002 -0.00024 -0.00023 -0.03511 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008624 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-2.915291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329743 0.489375 -0.680137 2 8 0 2.687020 0.233740 -0.218288 3 8 0 0.535288 -0.948041 -1.107348 4 6 0 0.074250 -1.513118 1.185061 5 6 0 -0.493729 -1.423901 -0.208846 6 6 0 -1.590603 -0.357165 -0.215407 7 6 0 -1.101377 0.944987 0.305491 8 6 0 0.301129 0.861687 0.849762 9 6 0 0.473927 -0.344827 1.713674 10 1 0 -3.146727 -1.572371 -1.012542 11 1 0 0.153468 -2.480098 1.659328 12 1 0 -0.793141 -2.393027 -0.654728 13 6 0 -2.829443 -0.608790 -0.637956 14 6 0 -1.800066 2.083520 0.292133 15 1 0 0.646574 1.795807 1.327605 16 1 0 0.935926 -0.224230 2.686615 17 1 0 -1.427608 3.019500 0.680937 18 1 0 -3.621194 0.128029 -0.642727 19 1 0 -2.802552 2.162278 -0.103914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456316 0.000000 3 O 1.697007 2.610936 0.000000 4 C 3.010848 3.442015 2.405620 0.000000 5 C 2.684733 3.586785 1.446591 1.507825 0.000000 6 C 3.075878 4.318245 2.379938 2.463589 1.530066 7 C 2.662591 3.890009 2.873734 2.863219 2.499082 8 C 1.880758 2.688405 2.675859 2.409065 2.641280 9 C 2.675564 2.994160 2.885446 1.343160 2.407664 10 H 4.939643 6.158367 3.735774 3.899700 2.776035 11 H 3.959102 4.160438 3.185511 1.079933 2.241538 12 H 3.579878 4.381998 2.014342 2.216175 1.108000 13 C 4.301927 5.596191 3.414211 3.545791 2.510798 14 C 3.644490 4.880180 4.074652 4.152852 3.776175 15 H 2.490886 2.998876 3.670162 3.361080 3.745330 16 H 3.464007 3.422649 3.883114 2.158329 3.444825 17 H 3.982089 5.049675 4.774129 4.801493 4.626841 18 H 4.964247 6.323361 4.318582 4.437396 3.518207 19 H 4.495164 5.819600 4.671417 4.842105 4.266422 6 7 8 9 10 6 C 0.000000 7 C 1.485354 0.000000 8 C 2.489746 1.506716 0.000000 9 C 2.825560 2.475517 1.493947 0.000000 10 H 2.129241 3.501108 4.613081 4.695557 0.000000 11 H 3.326148 3.890851 3.441617 2.159868 4.342136 12 H 2.230175 3.487029 3.748877 3.377857 2.518109 13 C 1.332887 2.508093 3.765115 4.063508 1.081420 14 C 2.501683 1.335889 2.493761 3.617829 4.108675 15 H 3.467151 2.196348 1.104648 2.182010 5.586595 16 H 3.850033 3.344761 2.226256 1.083790 5.671799 17 H 3.497408 2.133304 2.770052 4.000134 5.187341 18 H 2.131037 2.813542 4.260328 4.748288 1.803675 19 H 2.798007 2.131526 3.497695 4.508272 3.858971 11 12 13 14 15 11 H 0.000000 12 H 2.501701 0.000000 13 C 4.204411 2.707454 0.000000 14 C 5.148993 4.685074 3.028732 0.000000 15 H 4.317008 4.852706 4.661354 2.672270 0.000000 16 H 2.599327 4.342572 5.037725 4.306380 2.451771 17 H 5.805396 5.610882 4.107202 1.079792 2.493558 18 H 5.133212 3.788635 1.081571 2.830974 4.987739 19 H 5.779164 5.009184 2.822187 1.080757 3.752335 16 17 18 19 16 H 0.000000 17 H 4.486738 0.000000 18 H 5.654728 3.863225 0.000000 19 H 5.240104 1.800359 2.258021 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 1.369283 0.431107 -0.766075 2 8 0 2.733890 0.269720 -0.283729 3 8 0 0.612683 -1.068191 -1.009996 4 6 0 0.171784 -1.360340 1.336760 5 6 0 -0.401326 -1.457390 -0.054520 6 6 0 -1.526370 -0.428704 -0.185607 7 6 0 -1.071070 0.939833 0.169480 8 6 0 0.334312 0.960703 0.712306 9 6 0 0.541167 -0.126022 1.716358 10 1 0 -3.051094 -1.772856 -0.819752 11 1 0 0.277857 -2.259573 1.925304 12 1 0 -0.675636 -2.481346 -0.376907 13 6 0 -2.758923 -0.762659 -0.567543 14 6 0 -1.800007 2.049393 0.020726 15 1 0 0.655642 1.955051 1.070449 16 1 0 1.001829 0.124874 2.664747 17 1 0 -1.451912 3.035398 0.290126 18 1 0 -3.570119 -0.053048 -0.658141 19 1 0 -2.805078 2.052682 -0.376587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654133 0.9799927 0.8638251 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281252752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001121 0.000001 0.000372 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880380891E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 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 0.000010308 -0.000034250 -0.000034209 2 8 -0.000028112 0.000019467 -0.000007998 3 8 0.000028902 0.000016944 0.000012545 4 6 0.000007202 -0.000015638 0.000003002 5 6 -0.000018295 0.000017442 0.000000308 6 6 0.000002342 -0.000010315 0.000000080 7 6 0.000006760 0.000014682 -0.000031066 8 6 -0.000003183 -0.000022417 0.000067770 9 6 -0.000005517 0.000032458 -0.000014054 10 1 0.000000218 0.000000707 -0.000004907 11 1 -0.000001954 0.000000603 0.000000795 12 1 -0.000007699 0.000001163 -0.000000940 13 6 -0.000007105 -0.000005207 0.000007335 14 6 0.000009283 -0.000007752 -0.000007832 15 1 0.000000784 -0.000004746 0.000003875 16 1 0.000008537 -0.000001922 0.000002417 17 1 -0.000000676 -0.000002563 0.000004307 18 1 -0.000001350 0.000002136 -0.000002730 19 1 -0.000000446 -0.000000792 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067770 RMS 0.000015797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032154 RMS 0.000007831 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.74D-07 DEPred=-2.92D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01062 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03578 0.04943 0.05122 0.05357 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12302 Eigenvalues --- 0.14082 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17899 0.20813 0.21302 Eigenvalues --- 0.24961 0.25044 0.28102 0.28825 0.30711 Eigenvalues --- 0.31337 0.32049 0.32816 0.33167 0.34135 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51966 0.58226 0.59392 Eigenvalues --- 0.94191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.86677929D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28679 -0.25526 -0.13410 0.11834 -0.01577 Iteration 1 RMS(Cart)= 0.00037170 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R2 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R3 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R4 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R5 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R6 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R7 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R8 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R9 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R10 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R11 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R12 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R13 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R14 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R15 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R16 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R17 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R20 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 A1 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A2 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A3 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A4 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A5 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A6 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A7 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A8 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A9 1.85245 0.00000 -0.00001 0.00009 0.00007 1.85252 A10 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A11 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A12 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A13 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A14 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A15 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A16 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A17 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A18 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A19 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A20 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A21 1.82065 0.00001 0.00019 -0.00001 0.00019 1.82084 A22 1.92650 0.00000 0.00009 -0.00001 0.00007 1.92657 A23 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A24 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A25 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A26 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A27 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A28 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A31 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A32 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A33 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A34 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 D1 1.86604 0.00000 0.00068 0.00011 0.00080 1.86684 D2 -0.06924 0.00001 0.00057 0.00021 0.00078 -0.06847 D3 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D4 -0.99716 -0.00001 -0.00071 -0.00009 -0.00080 -0.99796 D5 1.13396 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D6 -1.02015 -0.00001 -0.00048 -0.00016 -0.00064 -1.02079 D7 1.00843 0.00000 -0.00043 -0.00010 -0.00053 1.00790 D8 3.13954 0.00000 -0.00039 -0.00008 -0.00047 3.13908 D9 -0.92408 -0.00001 -0.00042 -0.00020 -0.00062 -0.92470 D10 1.10989 0.00000 -0.00042 -0.00016 -0.00058 1.10931 D11 -3.06544 -0.00001 -0.00041 -0.00019 -0.00060 -3.06604 D12 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D13 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D14 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D15 -2.01727 0.00000 -0.00012 0.00015 0.00004 -2.01723 D16 2.25704 0.00000 -0.00009 0.00007 -0.00002 2.25702 D17 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D18 -0.00187 0.00000 0.00008 0.00015 0.00022 -0.00165 D19 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D20 3.10891 0.00000 0.00017 -0.00005 0.00013 3.10904 D21 0.00793 0.00000 0.00018 -0.00001 0.00016 0.00809 D22 -1.09432 0.00000 0.00007 0.00013 0.00020 -1.09412 D23 2.05481 0.00000 -0.00012 0.00029 0.00017 2.05498 D24 0.94705 0.00000 0.00001 0.00013 0.00014 0.94720 D25 -2.18700 0.00000 -0.00018 0.00030 0.00012 -2.18689 D26 -3.07097 0.00000 0.00007 0.00007 0.00015 -3.07082 D27 0.07816 0.00000 -0.00012 0.00024 0.00012 0.07828 D28 -0.10849 -0.00001 -0.00010 -0.00019 -0.00029 -0.10878 D29 3.02071 0.00000 -0.00028 -0.00009 -0.00037 3.02034 D30 3.02527 -0.00001 0.00010 -0.00036 -0.00026 3.02501 D31 -0.12871 0.00000 -0.00008 -0.00026 -0.00034 -0.12905 D32 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D33 3.13189 0.00000 -0.00007 0.00010 0.00003 3.13192 D34 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D35 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D36 1.15189 0.00001 0.00025 0.00018 0.00043 1.15232 D37 -0.78950 0.00001 0.00017 0.00022 0.00038 -0.78912 D38 -3.04645 0.00000 0.00017 0.00008 0.00025 -3.04620 D39 -1.97765 0.00001 0.00043 0.00008 0.00051 -1.97714 D40 2.36415 0.00000 0.00034 0.00011 0.00046 2.36460 D41 0.10721 0.00000 0.00034 -0.00002 0.00032 0.10753 D42 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D43 0.00197 0.00000 0.00008 -0.00003 0.00006 0.00203 D44 -0.01930 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D45 3.13001 0.00000 -0.00011 0.00009 -0.00003 3.12998 D46 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D47 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D48 0.88502 -0.00001 -0.00015 -0.00021 -0.00036 0.88466 D49 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D50 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 D51 -0.03511 0.00000 -0.00007 -0.00012 -0.00019 -0.03529 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002374 0.001800 NO RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-4.719067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329333 0.489621 -0.680243 2 8 0 2.686941 0.234997 -0.218873 3 8 0 0.535390 -0.948124 -1.107088 4 6 0 0.074149 -1.513317 1.185177 5 6 0 -0.493782 -1.423971 -0.208744 6 6 0 -1.590636 -0.357225 -0.215312 7 6 0 -1.101326 0.944933 0.305515 8 6 0 0.301057 0.861514 0.850094 9 6 0 0.473944 -0.345066 1.713806 10 1 0 -3.146803 -1.572334 -1.012540 11 1 0 0.153321 -2.480328 1.659390 12 1 0 -0.793242 -2.393041 -0.654712 13 6 0 -2.829506 -0.608808 -0.637823 14 6 0 -1.799819 2.083566 0.291773 15 1 0 0.646499 1.795541 1.328111 16 1 0 0.936148 -0.224582 2.686675 17 1 0 -1.427360 3.019513 0.680648 18 1 0 -3.621221 0.128058 -0.642613 19 1 0 -2.802201 2.162409 -0.104523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456295 0.000000 3 O 1.696954 2.611105 0.000000 4 C 3.011152 3.443056 2.405549 0.000000 5 C 2.684752 3.587377 1.446599 1.507828 0.000000 6 C 3.075635 4.318380 2.380003 2.463621 1.530059 7 C 2.662166 3.889724 2.873665 2.863309 2.499055 8 C 1.880848 2.688430 2.675867 2.409064 2.641278 9 C 2.675792 2.994841 2.885290 1.343166 2.407640 10 H 4.939420 6.158646 3.735924 3.899741 2.776080 11 H 3.959480 4.161741 3.185440 1.079933 2.241552 12 H 3.579904 4.382717 2.014371 2.216185 1.107998 13 C 4.301661 5.596313 3.414363 3.545797 2.510818 14 C 3.643771 4.879445 4.074452 4.153010 3.776118 15 H 2.491019 2.998643 3.670182 3.361034 3.745320 16 H 3.464220 3.423259 3.882880 2.158327 3.444805 17 H 3.981423 5.048776 4.773942 4.801627 4.626784 18 H 4.963883 6.323283 4.318718 4.437420 3.518226 19 H 4.494357 5.818821 4.671195 4.842280 4.266354 6 7 8 9 10 6 C 0.000000 7 C 1.485362 0.000000 8 C 2.489762 1.506719 0.000000 9 C 2.825621 2.475652 1.493896 0.000000 10 H 2.129253 3.501126 4.613108 4.695632 0.000000 11 H 3.326178 3.890954 3.441612 2.159885 4.342175 12 H 2.230125 3.486979 3.748875 3.377846 2.518105 13 C 1.332895 2.508108 3.765125 4.063558 1.081421 14 C 2.501670 1.335877 2.493754 3.618069 4.108674 15 H 3.467179 2.196390 1.104643 2.181910 5.586624 16 H 3.850163 3.344994 2.226203 1.083800 5.671959 17 H 3.497393 2.133285 2.770034 4.000345 5.187333 18 H 2.131047 2.813558 4.260328 4.748362 1.803677 19 H 2.797985 2.131515 3.497689 4.508534 3.858957 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 C 4.204406 2.707423 0.000000 14 C 5.149199 4.684980 3.028743 0.000000 15 H 4.316946 4.852696 4.661374 2.672345 0.000000 16 H 2.599331 4.342565 5.037863 4.306810 2.451630 17 H 5.805577 5.610795 4.107200 1.079790 2.493633 18 H 5.133231 3.788608 1.081577 2.831006 4.987754 19 H 5.779403 5.009066 2.822197 1.080758 3.752408 16 17 18 19 16 H 0.000000 17 H 4.487144 0.000000 18 H 5.654921 3.863232 0.000000 19 H 5.240588 1.800364 2.258078 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 1.369112 0.431231 -0.765880 2 8 0 2.733944 0.270148 -0.284133 3 8 0 0.612607 -1.067986 -1.010218 4 6 0 0.171277 -1.361352 1.336232 5 6 0 -0.401731 -1.457390 -0.055163 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169950 8 6 0 0.334553 0.960018 0.713195 9 6 0 0.541118 -0.127373 1.716508 10 1 0 -3.051571 -1.771590 -0.820834 11 1 0 0.277004 -2.260958 1.924269 12 1 0 -0.676371 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799091 2.049831 0.021329 15 1 0 0.656153 1.954015 1.072053 16 1 0 1.002003 0.122783 2.664996 17 1 0 -1.450721 3.035570 0.291332 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -2.804035 2.053677 -0.376303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651820 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264874786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 -0.000001 0.000106 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880978612E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 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 0.000019644 -0.000014917 -0.000003558 2 8 -0.000023018 0.000004475 -0.000007328 3 8 0.000017144 0.000001969 -0.000000990 4 6 0.000010335 -0.000009864 -0.000004570 5 6 -0.000019066 0.000011607 0.000011819 6 6 0.000001603 -0.000003782 -0.000004758 7 6 -0.000000506 -0.000004678 -0.000006068 8 6 -0.000003587 -0.000006646 0.000028567 9 6 -0.000005756 0.000017935 -0.000012830 10 1 -0.000000805 -0.000000901 0.000003326 11 1 -0.000000704 0.000002441 -0.000000766 12 1 -0.000001477 -0.000000641 -0.000002718 13 6 0.000006148 0.000001881 -0.000003740 14 6 -0.000006264 0.000001810 0.000005032 15 1 0.000000448 -0.000000574 -0.000002517 16 1 0.000003257 -0.000002495 0.000002388 17 1 0.000001424 0.000001930 -0.000000732 18 1 0.000000246 -0.000000739 0.000001851 19 1 0.000000933 0.000001191 -0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028567 RMS 0.000008458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024563 RMS 0.000003871 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.98D-08 DEPred=-4.72D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.81D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03795 0.04963 0.05106 0.05403 0.06868 Eigenvalues --- 0.07890 0.08240 0.10570 0.11799 0.12308 Eigenvalues --- 0.14188 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17803 0.20510 0.21314 Eigenvalues --- 0.24975 0.25050 0.28105 0.28681 0.30399 Eigenvalues --- 0.31434 0.32161 0.32816 0.33167 0.33886 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51874 0.58403 0.59588 Eigenvalues --- 0.93837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.09424743D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11416 -0.08289 -0.07375 0.04171 0.00077 Iteration 1 RMS(Cart)= 0.00006923 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R2 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R3 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R4 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R5 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R6 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R7 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R8 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R9 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R10 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R11 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R12 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R13 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R14 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R15 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R16 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R20 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A1 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A2 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A3 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A4 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A5 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A6 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A7 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A8 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A9 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A10 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A11 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A12 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A13 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A14 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A15 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A16 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A17 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A18 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A19 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A20 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A21 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A22 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A23 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A24 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A25 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A26 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A27 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A28 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A33 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 1.86684 0.00000 0.00018 0.00004 0.00021 1.86705 D2 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D3 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D4 -0.99796 0.00000 -0.00014 -0.00002 -0.00017 -0.99812 D5 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13308 D6 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D7 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D8 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D9 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D10 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D11 -3.06604 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D12 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D13 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D14 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D15 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D16 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D17 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D18 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D19 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D20 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D21 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D22 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D23 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D24 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D25 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D26 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D27 0.07828 0.00000 -0.00006 0.00012 0.00005 0.07833 D28 -0.10878 0.00000 0.00006 -0.00005 0.00001 -0.10877 D29 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D30 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D31 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D32 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D33 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D34 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13974 D35 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D36 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D37 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D38 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D39 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D40 2.36460 0.00000 -0.00001 0.00008 0.00006 2.36467 D41 0.10753 0.00000 -0.00002 0.00001 -0.00001 0.10752 D42 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D43 0.00203 0.00000 -0.00004 -0.00002 -0.00006 0.00197 D44 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D45 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D46 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D47 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D48 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D49 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D50 -3.13908 0.00000 -0.00002 0.00006 0.00003 -3.13904 D51 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.047444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 -DE/DX = 0.0 ! ! R2 R(1,3) 1.697 -DE/DX = 0.0 ! ! R3 R(1,8) 1.8808 -DE/DX = 0.0 ! ! R4 R(3,5) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3432 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0799 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5301 -DE/DX = 0.0 ! ! R9 R(5,12) 1.108 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4854 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3329 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5067 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3359 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4939 -DE/DX = 0.0 ! ! R15 R(8,15) 1.1046 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0798 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5745 -DE/DX = 0.0 ! ! A2 A(2,1,8) 106.6462 -DE/DX = 0.0 ! ! A3 A(3,1,8) 96.6843 -DE/DX = 0.0 ! ! A4 A(1,3,5) 117.0874 -DE/DX = 0.0 ! ! A5 A(5,4,9) 115.1134 -DE/DX = 0.0 ! ! A6 A(5,4,11) 119.1182 -DE/DX = 0.0 ! ! A7 A(9,4,11) 125.7454 -DE/DX = 0.0 ! ! A8 A(3,5,4) 109.0028 -DE/DX = 0.0 ! ! A9 A(3,5,6) 106.1415 -DE/DX = 0.0 ! ! A10 A(3,5,12) 103.2986 -DE/DX = 0.0 ! ! A11 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A12 A(4,5,12) 114.9652 -DE/DX = 0.0 ! ! A13 A(6,5,12) 114.475 -DE/DX = 0.0 ! ! A14 A(5,6,7) 111.9343 -DE/DX = 0.0 ! ! A15 A(5,6,13) 122.4163 -DE/DX = 0.0 ! ! A16 A(7,6,13) 125.6478 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.6318 -DE/DX = 0.0 ! ! A18 A(6,7,14) 124.8457 -DE/DX = 0.0 ! ! A19 A(8,7,14) 122.5186 -DE/DX = 0.0 ! ! A20 A(1,8,7) 103.0452 -DE/DX = 0.0 ! ! A21 A(1,8,9) 104.3265 -DE/DX = 0.0 ! ! A22 A(1,8,15) 110.3841 -DE/DX = 0.0 ! ! A23 A(7,8,9) 111.1861 -DE/DX = 0.0 ! ! A24 A(7,8,15) 113.6192 -DE/DX = 0.0 ! ! A25 A(9,8,15) 113.3623 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.1358 -DE/DX = 0.0 ! ! A27 A(4,9,16) 125.2338 -DE/DX = 0.0 ! ! A28 A(8,9,16) 118.5908 -DE/DX = 0.0 ! ! A29 A(6,13,10) 123.4164 -DE/DX = 0.0 ! ! A30 A(6,13,18) 123.5851 -DE/DX = 0.0 ! ! A31 A(10,13,18) 112.9984 -DE/DX = 0.0 ! ! A32 A(7,14,17) 123.6929 -DE/DX = 0.0 ! ! A33 A(7,14,19) 123.4292 -DE/DX = 0.0 ! ! A34 A(17,14,19) 112.8765 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 106.962 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -3.9229 -DE/DX = 0.0 ! ! D3 D(2,1,8,7) -173.4137 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -57.1788 -DE/DX = 0.0 ! ! D5 D(2,1,8,15) 64.9289 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -58.4867 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 57.7482 -DE/DX = 0.0 ! ! D8 D(3,1,8,15) 179.8558 -DE/DX = 0.0 ! ! D9 D(1,3,5,4) -52.9814 -DE/DX = 0.0 ! ! D10 D(1,3,5,6) 63.5586 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) -175.6714 -DE/DX = 0.0 ! ! D12 D(9,4,5,3) 62.7759 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -52.3277 -DE/DX = 0.0 ! ! D14 D(9,4,5,12) 178.1604 -DE/DX = 0.0 ! ! D15 D(11,4,5,3) -115.579 -DE/DX = 0.0 ! ! D16 D(11,4,5,6) 129.3175 -DE/DX = 0.0 ! ! D17 D(11,4,5,12) -0.1944 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -0.0943 -DE/DX = 0.0 ! ! D19 D(5,4,9,16) -177.7654 -DE/DX = 0.0 ! ! D20 D(11,4,9,8) 178.1348 -DE/DX = 0.0 ! ! D21 D(11,4,9,16) 0.4637 -DE/DX = 0.0 ! ! D22 D(3,5,6,7) -62.6885 -DE/DX = 0.0 ! ! D23 D(3,5,6,13) 117.7417 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 54.2705 -DE/DX = 0.0 ! ! D25 D(4,5,6,13) -125.2993 -DE/DX = 0.0 ! ! D26 D(12,5,6,7) -175.9453 -DE/DX = 0.0 ! ! D27 D(12,5,6,13) 4.4849 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -6.2329 -DE/DX = 0.0 ! ! D29 D(5,6,7,14) 173.0529 -DE/DX = 0.0 ! ! D30 D(13,6,7,8) 173.3203 -DE/DX = 0.0 ! ! D31 D(13,6,7,14) -7.394 -DE/DX = 0.0 ! ! D32 D(5,6,13,10) -0.6043 -DE/DX = 0.0 ! ! D33 D(5,6,13,18) 179.446 -DE/DX = 0.0 ! ! D34 D(7,6,13,10) 179.8867 -DE/DX = 0.0 ! ! D35 D(7,6,13,18) -0.0629 -DE/DX = 0.0 ! ! D36 D(6,7,8,1) 66.0232 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -45.2134 -DE/DX = 0.0 ! ! D38 D(6,7,8,15) -174.5343 -DE/DX = 0.0 ! ! D39 D(14,7,8,1) -113.2816 -DE/DX = 0.0 ! ! D40 D(14,7,8,9) 135.4818 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 6.1609 -DE/DX = 0.0 ! ! D42 D(6,7,14,17) 179.6625 -DE/DX = 0.0 ! ! D43 D(6,7,14,19) 0.1163 -DE/DX = 0.0 ! ! D44 D(8,7,14,17) -1.1193 -DE/DX = 0.0 ! ! D45 D(8,7,14,19) 179.3344 -DE/DX = 0.0 ! ! D46 D(1,8,9,4) -59.7291 -DE/DX = 0.0 ! ! D47 D(1,8,9,16) 118.1046 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 50.6873 -DE/DX = 0.0 ! ! D49 D(7,8,9,16) -131.479 -DE/DX = 0.0 ! ! D50 D(15,8,9,4) -179.8558 -DE/DX = 0.0 ! ! D51 D(15,8,9,16) -2.0221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329333 0.489621 -0.680243 2 8 0 2.686941 0.234997 -0.218873 3 8 0 0.535390 -0.948124 -1.107088 4 6 0 0.074149 -1.513317 1.185177 5 6 0 -0.493782 -1.423971 -0.208744 6 6 0 -1.590636 -0.357225 -0.215312 7 6 0 -1.101326 0.944933 0.305515 8 6 0 0.301057 0.861514 0.850094 9 6 0 0.473944 -0.345066 1.713806 10 1 0 -3.146803 -1.572334 -1.012540 11 1 0 0.153321 -2.480328 1.659390 12 1 0 -0.793242 -2.393041 -0.654712 13 6 0 -2.829506 -0.608808 -0.637823 14 6 0 -1.799819 2.083566 0.291773 15 1 0 0.646499 1.795541 1.328111 16 1 0 0.936148 -0.224582 2.686675 17 1 0 -1.427360 3.019513 0.680648 18 1 0 -3.621221 0.128058 -0.642613 19 1 0 -2.802201 2.162409 -0.104523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456295 0.000000 3 O 1.696954 2.611105 0.000000 4 C 3.011152 3.443056 2.405549 0.000000 5 C 2.684752 3.587377 1.446599 1.507828 0.000000 6 C 3.075635 4.318380 2.380003 2.463621 1.530059 7 C 2.662166 3.889724 2.873665 2.863309 2.499055 8 C 1.880848 2.688430 2.675867 2.409064 2.641278 9 C 2.675792 2.994841 2.885290 1.343166 2.407640 10 H 4.939420 6.158646 3.735924 3.899741 2.776080 11 H 3.959480 4.161741 3.185440 1.079933 2.241552 12 H 3.579904 4.382717 2.014371 2.216185 1.107998 13 C 4.301661 5.596313 3.414363 3.545797 2.510818 14 C 3.643771 4.879445 4.074452 4.153010 3.776118 15 H 2.491019 2.998643 3.670182 3.361034 3.745320 16 H 3.464220 3.423259 3.882880 2.158327 3.444805 17 H 3.981423 5.048776 4.773942 4.801627 4.626784 18 H 4.963883 6.323283 4.318718 4.437420 3.518226 19 H 4.494357 5.818821 4.671195 4.842280 4.266354 6 7 8 9 10 6 C 0.000000 7 C 1.485362 0.000000 8 C 2.489762 1.506719 0.000000 9 C 2.825621 2.475652 1.493896 0.000000 10 H 2.129253 3.501126 4.613108 4.695632 0.000000 11 H 3.326178 3.890954 3.441612 2.159885 4.342175 12 H 2.230125 3.486979 3.748875 3.377846 2.518105 13 C 1.332895 2.508108 3.765125 4.063558 1.081421 14 C 2.501670 1.335877 2.493754 3.618069 4.108674 15 H 3.467179 2.196390 1.104643 2.181910 5.586624 16 H 3.850163 3.344994 2.226203 1.083800 5.671959 17 H 3.497393 2.133285 2.770034 4.000345 5.187333 18 H 2.131047 2.813558 4.260328 4.748362 1.803677 19 H 2.797985 2.131515 3.497689 4.508534 3.858957 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 C 4.204406 2.707423 0.000000 14 C 5.149199 4.684980 3.028743 0.000000 15 H 4.316946 4.852696 4.661374 2.672345 0.000000 16 H 2.599331 4.342565 5.037863 4.306810 2.451630 17 H 5.805577 5.610795 4.107200 1.079790 2.493633 18 H 5.133231 3.788608 1.081577 2.831006 4.987754 19 H 5.779403 5.009066 2.822197 1.080758 3.752408 16 17 18 19 16 H 0.000000 17 H 4.487144 0.000000 18 H 5.654921 3.863232 0.000000 19 H 5.240588 1.800364 2.258078 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 1.369112 0.431231 -0.765880 2 8 0 2.733944 0.270148 -0.284133 3 8 0 0.612607 -1.067986 -1.010218 4 6 0 0.171277 -1.361352 1.336232 5 6 0 -0.401731 -1.457390 -0.055163 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169950 8 6 0 0.334553 0.960018 0.713195 9 6 0 0.541118 -0.127373 1.716508 10 1 0 -3.051571 -1.771590 -0.820834 11 1 0 0.277004 -2.260958 1.924269 12 1 0 -0.676371 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799091 2.049831 0.021329 15 1 0 0.656153 1.954015 1.072053 16 1 0 1.002003 0.122783 2.664996 17 1 0 -1.450721 3.035570 0.291332 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -2.804035 2.053677 -0.376303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651820 0.9800488 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.659602 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.062008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838194 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834863 Mulliken charges: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.269315 5 C 0.161631 6 C -0.047431 7 C 0.090303 8 C -0.422856 9 C -0.062008 10 H 0.158994 11 H 0.169317 12 H 0.149294 13 C -0.320848 14 C -0.384550 15 H 0.181509 16 H 0.154399 17 H 0.161806 18 H 0.159421 19 H 0.165137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.099998 5 C 0.310925 6 C -0.047431 7 C 0.090303 8 C -0.241346 9 C 0.092391 13 C -0.002433 14 C -0.057606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264874786D+02 E-N=-6.304227977135D+02 KE=-3.450288703101D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8O2S1|AT3815|30-Nov-20 17|0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,1.3293329331,0.4896205836,-0.6802434164|O,2.6869410938 ,0.2349965713,-0.2188731855|O,0.53539015,-0.9481242164,-1.1070880371|C ,0.0741493378,-1.5133166241,1.1851771384|C,-0.4937821609,-1.4239711416 ,-0.2087439466|C,-1.5906363373,-0.357225195,-0.215311564|C,-1.10132552 06,0.9449329029,0.3055147656|C,0.3010568004,0.8615144689,0.8500935161| C,0.4739441947,-0.3450655957,1.713805685|H,-3.14680334,-1.5723339052,- 1.0125404529|H,0.1533208967,-2.4803275953,1.6593900533|H,-0.7932421621 ,-2.3930409572,-0.6547121777|C,-2.8295060706,-0.608808478,-0.637823010 1|C,-1.7998187068,2.0835657583,0.2917730914|H,0.6464992335,1.795540719 5,1.3281107452|H,0.9361477918,-0.2245821764,2.6866749221|H,-1.42735963 88,3.0195125505,0.6806475605|H,-3.6212213162,0.1280577534,-0.642613426 |H,-2.8022011782,2.1624085765,-0.1045232613||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0340881|RMSD=3.921e-009|RMSF=8.458e-006|Dipole=-1.4275 529,0.4470185,0.2616501|PG=C01 [X(C8H8O2S1)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:41:22 2017.